Entering Gaussian System, Link 0=g03 Input=b0002.gjf Output=b0002.log Initial command: l1.exe .\gxx.inp b0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3212. 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 18-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; ----------------------- Cyclooctatetraene (COT) ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.40518 0.73858 -0.73375 C -1.33641 0.85779 0.73312 C -0.23833 0.85652 1.50599 C 1.16567 0.73712 1.07568 C 1.70874 -0.21706 0.30256 C 1.03351 -1.37817 -0.30286 C -0.06522 -1.37804 -1.07479 C -0.86277 -0.21672 -1.50595 H -2.03935 1.47791 -1.2262 H -2.29252 1.0446 1.2253 H -0.3785 1.04239 2.57233 H 1.84388 1.47557 1.50695 H 2.79037 -0.18763 0.15939 H 1.54259 -2.33302 -0.16002 H -0.37252 -2.33268 -1.50551 H -1.09394 -0.18713 -2.57223 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 -1.405185 0.738578 -0.733751 2 6 0 -1.336408 0.857789 0.733115 3 6 0 -0.238332 0.856517 1.505987 4 6 0 1.165667 0.737116 1.075682 5 6 0 1.708737 -0.217061 0.302556 6 6 0 1.033513 -1.378174 -0.302858 7 6 0 -0.065224 -1.378044 -1.074787 8 6 0 -0.862772 -0.216723 -1.505946 9 1 0 -2.039352 1.477912 -1.226197 10 1 0 -2.292516 1.044596 1.225298 11 1 0 -0.378495 1.042385 2.572332 12 1 0 1.843885 1.475571 1.506947 13 1 0 2.790367 -0.187632 0.159393 14 1 0 1.542588 -2.333017 -0.160019 15 1 0 -0.372523 -2.332681 -1.505507 16 1 0 -1.093935 -0.187127 -2.572235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473309 0.000000 3 C 2.528217 1.342796 0.000000 4 C 3.143776 2.528299 1.473307 0.000000 5 C 3.418142 3.257851 2.528220 1.342796 0.000000 6 C 3.257845 3.418962 3.143781 2.528298 1.473309 7 C 2.528219 3.143783 3.418132 3.257839 2.528220 8 C 1.342794 2.528300 3.257838 3.418944 3.143778 9 H 1.091461 2.172001 3.330861 4.014919 4.388416 10 H 2.172297 1.091459 2.081786 3.475049 4.295726 11 H 3.475136 2.081919 1.091460 2.172001 3.330860 12 H 4.015014 3.330875 2.172293 1.091460 2.081784 13 H 4.388420 4.295618 3.475138 2.081921 1.091460 14 H 4.295722 4.389482 4.015020 3.330877 2.172292 15 H 3.330860 4.014923 4.388404 4.295604 3.475138 16 H 2.081785 3.475052 4.295712 4.389457 4.015009 6 7 8 9 10 6 C 0.000000 7 C 1.342795 0.000000 8 C 2.528297 1.473312 0.000000 9 H 4.295612 3.475139 2.081919 0.000000 10 H 4.389482 4.015023 3.330884 2.502336 0.000000 11 H 4.014921 4.388404 4.295605 4.168567 2.340509 12 H 3.475048 4.295715 4.389461 4.748643 4.168319 13 H 2.172004 3.330868 4.014925 5.293400 5.337625 14 H 1.091460 2.081787 3.475051 5.337622 5.294847 15 H 2.081919 1.091459 2.172009 4.168567 4.748650 16 H 3.330871 2.172298 1.091460 2.340510 4.168332 11 12 13 14 15 11 H 0.000000 12 H 2.502332 0.000000 13 H 4.168561 2.340508 0.000000 14 H 4.748646 4.168321 2.502329 0.000000 15 H 5.293380 5.337614 4.168572 2.340511 0.000000 16 H 5.337614 5.294816 4.748641 4.168319 2.502347 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438659 -0.922594 0.370827 2 6 0 1.677668 0.328268 -0.370023 3 6 0 0.922592 1.438655 -0.370830 4 6 0 -0.328265 1.677657 0.370025 5 6 0 -1.438661 0.922594 0.370829 6 6 0 -1.677665 -0.328268 -0.370021 7 6 0 -0.922592 -1.438656 -0.370836 8 6 0 0.328266 -1.677658 0.370029 9 1 0 2.302189 -1.305730 0.917460 10 1 0 2.621890 0.366808 -0.916140 11 1 0 1.305724 2.302186 -0.917465 12 1 0 -0.366800 2.621878 0.916146 13 1 0 -2.302192 1.305735 0.917456 14 1 0 -2.621889 -0.366802 -0.916137 15 1 0 -1.305725 -2.302183 -0.917475 16 1 0 0.366795 -2.621872 0.916161 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6820022 2.6819876 1.4997807 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.718671907327 -1.743450213285 0.700760566955 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.718671907327 -1.743450213285 0.700760566955 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.718671907327 -1.743450213285 0.700760566955 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.718671907327 -1.743450213285 0.700760566955 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.170333124063 0.620335760275 -0.699242936054 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 3.170333124063 0.620335760275 -0.699242936054 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 3.170333124063 0.620335760275 -0.699242936054 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.170333124063 0.620335760275 -0.699242936054 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.743445845523 2.718664704805 -0.700767958458 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 1.743445845523 2.718664704805 -0.700767958458 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 1.743445845523 2.718664704805 -0.700767958458 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.743445845523 2.718664704805 -0.700767958458 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.620331188318 3.170313156300 0.699246739077 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -0.620331188318 3.170313156300 0.699246739077 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -0.620331188318 3.170313156300 0.699246739077 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.620331188318 3.170313156300 0.699246739077 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.718676065843 1.743449084067 0.700765384392 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 -2.718676065843 1.743449084067 0.700765384392 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 -2.718676065843 1.743449084067 0.700765384392 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.718676065843 1.743449084067 0.700765384392 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -3.170327481057 -0.620337512633 -0.699239283854 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 -3.170327481057 -0.620337512633 -0.699239283854 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 -3.170327481057 -0.620337512633 -0.699239283854 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -3.170327481057 -0.620337512633 -0.699239283854 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 -1.743445672905 -2.718666646479 -0.700778328813 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 C7 Shell 26 SP 3 bf 92 - 95 -1.743445672905 -2.718666646479 -0.700778328813 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 C7 Shell 27 SP 1 bf 96 - 99 -1.743445672905 -2.718666646479 -0.700778328813 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 -1.743445672905 -2.718666646479 -0.700778328813 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 29 S 6 bf 106 - 106 0.620332139110 -3.170314468238 0.699253864551 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 C8 Shell 30 SP 3 bf 107 - 110 0.620332139110 -3.170314468238 0.699253864551 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 C8 Shell 31 SP 1 bf 111 - 114 0.620332139110 -3.170314468238 0.699253864551 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 32 D 1 bf 115 - 120 0.620332139110 -3.170314468238 0.699253864551 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 33 S 3 bf 121 - 121 4.350507467134 -2.467472001077 1.733748947137 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 34 S 1 bf 122 - 122 4.350507467134 -2.467472001077 1.733748947137 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 S 3 bf 123 - 123 4.954653966540 0.693167049693 -1.731253880833 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 36 S 1 bf 124 - 124 4.954653966540 0.693167049693 -1.731253880833 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 125 - 125 2.467459883614 4.350500825201 -1.733757549495 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 126 - 126 2.467459883614 4.350500825201 -1.733757549495 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 -0.693151233822 4.954631453159 1.731265273687 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 -0.693151233822 4.954631453159 1.731265273687 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 -4.350513111690 2.467482286416 1.733739774214 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 -4.350513111690 2.467482286416 1.733739774214 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 -4.954652246672 -0.693156258635 -1.731248103180 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 -4.954652246672 -0.693156258635 -1.731248103180 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -2.467461807961 -4.350495957140 -1.733776360889 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 -2.467461807961 -4.350495957140 -1.733776360889 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 0.693141435461 -4.954620586498 1.731293612584 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 0.693141435461 -4.954620586498 1.731293612584 0.1612777588D+00 0.1000000000D+01 There are 136 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.8059048032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 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) 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) 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) = -309.583542929 A.U. after 11 cycles Convg = 0.8359D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 136 NOA= 28 NOB= 28 NVA= 108 NVB= 108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 29 vectors were produced by pass 5. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.44D-15 Conv= 1.00D-12. Inverted reduced A of dimension 274 with in-core refinement. Isotropic polarizability for W= 0.000000 77.64 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18994 -10.18983 -10.18983 -10.18964 -10.18915 Alpha occ. eigenvalues -- -10.18895 -10.18895 -10.18882 -0.82732 -0.77439 Alpha occ. eigenvalues -- -0.77439 -0.69213 -0.65506 -0.56119 -0.56119 Alpha occ. eigenvalues -- -0.50167 -0.45162 -0.45034 -0.45034 -0.44205 Alpha occ. eigenvalues -- -0.41656 -0.35726 -0.35726 -0.32984 -0.30788 Alpha occ. eigenvalues -- -0.26606 -0.26606 -0.20292 Alpha virt. eigenvalues -- -0.04607 0.03449 0.03450 0.09702 0.09912 Alpha virt. eigenvalues -- 0.13085 0.13085 0.15782 0.18900 0.18900 Alpha virt. eigenvalues -- 0.18961 0.19348 0.22201 0.33256 0.33256 Alpha virt. eigenvalues -- 0.39486 0.40234 0.40234 0.45953 0.48921 Alpha virt. eigenvalues -- 0.50517 0.50989 0.56507 0.56509 0.56509 Alpha virt. eigenvalues -- 0.56571 0.57802 0.57802 0.61761 0.62442 Alpha virt. eigenvalues -- 0.67537 0.67851 0.67851 0.69918 0.69918 Alpha virt. eigenvalues -- 0.71779 0.74154 0.84241 0.85302 0.85627 Alpha virt. eigenvalues -- 0.85627 0.87939 0.88259 0.88611 0.88611 Alpha virt. eigenvalues -- 0.89105 0.90887 0.90887 0.95939 0.97230 Alpha virt. eigenvalues -- 1.01466 1.01466 1.13314 1.13314 1.14776 Alpha virt. eigenvalues -- 1.16455 1.22196 1.22197 1.45518 1.46733 Alpha virt. eigenvalues -- 1.53198 1.54130 1.54130 1.54766 1.55910 Alpha virt. eigenvalues -- 1.62803 1.62803 1.65606 1.75052 1.84604 Alpha virt. eigenvalues -- 1.84604 1.85465 1.93393 1.97730 1.97730 Alpha virt. eigenvalues -- 1.98779 2.03163 2.06534 2.06534 2.10950 Alpha virt. eigenvalues -- 2.16236 2.16236 2.17523 2.32905 2.36206 Alpha virt. eigenvalues -- 2.37930 2.43487 2.49770 2.49771 2.54330 Alpha virt. eigenvalues -- 2.54331 2.63066 2.63773 2.78243 2.78243 Alpha virt. eigenvalues -- 2.83034 2.95544 2.95545 2.96987 3.34015 Alpha virt. eigenvalues -- 4.03284 4.14925 4.14925 4.19941 4.34080 Alpha virt. eigenvalues -- 4.42770 4.42770 4.64531 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18994 -10.18983 -10.18983 -10.18964 -10.18915 1 1 C 1S 0.34880 0.24631 -0.42678 0.34675 0.35523 2 2S 0.01700 0.01212 -0.02103 0.01712 0.01805 3 2PX 0.00016 0.00011 -0.00003 0.00016 -0.00020 4 2PY -0.00005 0.00024 -0.00003 0.00020 -0.00002 5 2PZ 0.00006 -0.00003 -0.00001 -0.00014 -0.00009 6 3S -0.00221 -0.00298 0.00403 -0.00433 -0.00722 7 3PX -0.00038 -0.00076 -0.00016 -0.00046 0.00209 8 3PY 0.00018 -0.00155 -0.00046 -0.00082 0.00114 9 3PZ -0.00019 0.00046 0.00002 0.00043 0.00076 10 4XX -0.00341 -0.00226 0.00408 -0.00329 -0.00322 11 4YY -0.00350 -0.00224 0.00418 -0.00324 -0.00324 12 4ZZ -0.00354 -0.00231 0.00417 -0.00332 -0.00332 13 4XY 0.00004 0.00011 0.00004 0.00008 0.00002 14 4XZ 0.00004 0.00000 -0.00006 -0.00003 0.00006 15 4YZ 0.00002 -0.00007 -0.00005 -0.00009 0.00005 16 2 C 1S 0.35286 -0.31597 -0.38713 -0.35503 0.34698 17 2S 0.01720 -0.01556 -0.01908 -0.01754 0.01764 18 2PX 0.00017 -0.00002 -0.00001 -0.00007 -0.00019 19 2PY -0.00001 0.00026 -0.00001 0.00025 0.00010 20 2PZ -0.00006 -0.00003 0.00001 -0.00014 0.00008 21 3S -0.00235 0.00366 0.00362 0.00450 -0.00712 22 3PX -0.00039 0.00013 -0.00002 0.00009 0.00153 23 3PY -0.00001 -0.00161 0.00075 -0.00088 -0.00185 24 3PZ 0.00017 0.00045 -0.00008 0.00045 -0.00075 25 4XX -0.00348 0.00299 0.00369 0.00340 -0.00316 26 4YY -0.00349 0.00286 0.00383 0.00328 -0.00315 27 4ZZ -0.00357 0.00299 0.00380 0.00340 -0.00324 28 4XY -0.00007 0.00008 0.00000 0.00004 -0.00003 29 4XZ -0.00003 0.00003 0.00003 0.00001 -0.00004 30 4YZ 0.00003 0.00005 -0.00008 0.00009 0.00008 31 3 C 1S 0.34911 -0.42685 -0.24635 -0.34653 -0.35547 32 2S 0.01701 -0.02103 -0.01212 -0.01711 -0.01806 33 2PX 0.00005 0.00003 0.00024 0.00020 -0.00002 34 2PY 0.00016 -0.00003 -0.00011 -0.00016 0.00020 35 2PZ -0.00006 0.00001 -0.00003 -0.00014 -0.00009 36 3S -0.00221 0.00404 0.00298 0.00433 0.00723 37 3PX -0.00018 0.00046 -0.00155 -0.00082 0.00114 38 3PY -0.00038 -0.00016 0.00076 0.00046 -0.00209 39 3PZ 0.00019 -0.00002 0.00046 0.00043 0.00076 40 4XX -0.00350 0.00418 0.00224 0.00324 0.00324 41 4YY -0.00341 0.00408 0.00226 0.00328 0.00322 42 4ZZ -0.00354 0.00417 0.00231 0.00332 0.00332 43 4XY -0.00004 -0.00004 0.00011 0.00008 0.00002 44 4XZ 0.00002 -0.00005 0.00007 0.00009 -0.00005 45 4YZ -0.00004 0.00006 0.00000 -0.00003 0.00006 46 4 C 1S 0.35286 -0.38683 0.31618 0.35507 -0.34694 47 2S 0.01720 -0.01907 0.01557 0.01754 -0.01764 48 2PX 0.00001 0.00001 0.00026 0.00025 0.00010 49 2PY 0.00017 -0.00001 0.00002 0.00007 0.00019 50 2PZ 0.00006 -0.00001 -0.00003 -0.00014 0.00008 51 3S -0.00234 0.00362 -0.00366 -0.00450 0.00712 52 3PX 0.00001 -0.00075 -0.00161 -0.00088 -0.00185 53 3PY -0.00039 -0.00002 -0.00013 -0.00009 -0.00153 54 3PZ -0.00017 0.00008 0.00045 0.00045 -0.00075 55 4XX -0.00349 0.00383 -0.00286 -0.00328 0.00315 56 4YY -0.00348 0.00369 -0.00299 -0.00340 0.00316 57 4ZZ -0.00357 0.00380 -0.00299 -0.00340 0.00324 58 4XY 0.00007 0.00000 0.00008 0.00004 -0.00003 59 4XZ 0.00003 -0.00008 -0.00005 -0.00009 -0.00008 60 4YZ 0.00003 -0.00003 0.00003 0.00001 -0.00004 61 5 C 1S 0.34905 -0.24610 0.42712 0.34653 0.35548 62 2S 0.01701 -0.01211 0.02104 0.01711 0.01806 63 2PX -0.00016 0.00011 -0.00003 -0.00016 0.00020 64 2PY 0.00005 0.00024 -0.00003 -0.00020 0.00002 65 2PZ 0.00006 0.00003 0.00001 -0.00014 -0.00009 66 3S -0.00221 0.00297 -0.00404 -0.00433 -0.00723 67 3PX 0.00039 -0.00076 -0.00016 0.00046 -0.00209 68 3PY -0.00018 -0.00155 -0.00046 0.00082 -0.00114 69 3PZ -0.00019 -0.00046 -0.00002 0.00043 0.00076 70 4XX -0.00341 0.00226 -0.00408 -0.00328 -0.00322 71 4YY -0.00350 0.00224 -0.00418 -0.00324 -0.00325 72 4ZZ -0.00354 0.00231 -0.00418 -0.00332 -0.00332 73 4XY 0.00004 -0.00011 -0.00004 0.00008 0.00002 74 4XZ -0.00004 0.00000 -0.00006 0.00003 -0.00006 75 4YZ -0.00002 -0.00007 -0.00005 0.00009 -0.00005 76 6 C 1S 0.35256 0.31610 0.38681 -0.35528 0.34672 77 2S 0.01719 0.01556 0.01907 -0.01755 0.01763 78 2PX -0.00017 -0.00002 -0.00001 0.00007 0.00019 79 2PY 0.00001 0.00026 -0.00001 -0.00025 -0.00010 80 2PZ -0.00006 0.00003 -0.00001 -0.00014 0.00008 81 3S -0.00234 -0.00366 -0.00362 0.00450 -0.00712 82 3PX 0.00039 0.00013 -0.00002 -0.00009 -0.00153 83 3PY 0.00001 -0.00161 0.00075 0.00088 0.00185 84 3PZ 0.00017 -0.00045 0.00008 0.00045 -0.00075 85 4XX -0.00348 -0.00299 -0.00369 0.00340 -0.00316 86 4YY -0.00349 -0.00286 -0.00383 0.00328 -0.00315 87 4ZZ -0.00357 -0.00299 -0.00380 0.00340 -0.00324 88 4XY -0.00007 -0.00008 0.00000 0.00004 -0.00003 89 4XZ 0.00003 0.00003 0.00003 -0.00001 0.00004 90 4YZ -0.00003 0.00005 -0.00008 -0.00009 -0.00008 91 7 C 1S 0.34887 0.42714 0.24616 -0.34684 -0.35516 92 2S 0.01700 0.02105 0.01211 -0.01712 -0.01804 93 2PX -0.00005 0.00003 0.00024 -0.00020 0.00002 94 2PY -0.00016 -0.00003 -0.00011 0.00016 -0.00020 95 2PZ -0.00006 -0.00001 0.00003 -0.00014 -0.00009 96 3S -0.00221 -0.00404 -0.00298 0.00433 0.00722 97 3PX 0.00018 0.00046 -0.00155 0.00082 -0.00114 98 3PY 0.00038 -0.00016 0.00076 -0.00046 0.00209 99 3PZ 0.00019 0.00002 -0.00046 0.00043 0.00076 100 4XX -0.00350 -0.00418 -0.00224 0.00324 0.00324 101 4YY -0.00341 -0.00408 -0.00226 0.00329 0.00322 102 4ZZ -0.00354 -0.00418 -0.00231 0.00333 0.00332 103 4XY -0.00004 0.00004 -0.00011 0.00008 0.00002 104 4XZ -0.00002 -0.00005 0.00007 -0.00009 0.00005 105 4YZ 0.00004 0.00006 0.00000 0.00003 -0.00006 106 8 C 1S 0.35265 0.38718 -0.31600 0.35536 -0.34663 107 2S 0.01719 0.01908 -0.01556 0.01756 -0.01762 108 2PX -0.00001 0.00001 0.00026 -0.00025 -0.00010 109 2PY -0.00017 -0.00001 0.00002 -0.00007 -0.00019 110 2PZ 0.00006 0.00001 0.00003 -0.00014 0.00008 111 3S -0.00234 -0.00362 0.00366 -0.00451 0.00712 112 3PX -0.00001 -0.00075 -0.00161 0.00089 0.00185 113 3PY 0.00039 -0.00002 -0.00013 0.00009 0.00153 114 3PZ -0.00017 -0.00008 -0.00045 0.00045 -0.00075 115 4XX -0.00349 -0.00383 0.00286 -0.00328 0.00315 116 4YY -0.00348 -0.00369 0.00299 -0.00340 0.00315 117 4ZZ -0.00357 -0.00380 0.00299 -0.00340 0.00323 118 4XY 0.00007 0.00000 -0.00008 0.00004 -0.00003 119 4XZ -0.00003 -0.00008 -0.00005 0.00009 0.00008 120 4YZ -0.00003 -0.00003 0.00003 -0.00001 0.00004 121 9 H 1S -0.00014 -0.00007 0.00018 -0.00007 -0.00018 122 2S 0.00090 0.00049 -0.00085 0.00060 0.00033 123 10 H 1S -0.00014 0.00010 0.00017 0.00007 -0.00018 124 2S 0.00090 -0.00063 -0.00077 -0.00060 0.00032 125 11 H 1S -0.00014 0.00018 0.00007 0.00007 0.00018 126 2S 0.00090 -0.00085 -0.00049 -0.00060 -0.00033 127 12 H 1S -0.00014 0.00017 -0.00010 -0.00007 0.00018 128 2S 0.00090 -0.00077 0.00064 0.00060 -0.00032 129 13 H 1S -0.00014 0.00007 -0.00018 -0.00007 -0.00018 130 2S 0.00090 -0.00049 0.00085 0.00060 0.00033 131 14 H 1S -0.00014 -0.00010 -0.00017 0.00007 -0.00018 132 2S 0.00090 0.00064 0.00077 -0.00060 0.00032 133 15 H 1S -0.00014 -0.00018 -0.00007 0.00007 0.00018 134 2S 0.00090 0.00085 0.00049 -0.00060 -0.00033 135 16 H 1S -0.00014 -0.00017 0.00010 -0.00007 0.00018 136 2S 0.00090 0.00077 -0.00063 0.00060 -0.00032 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18895 -10.18895 -10.18882 -0.82732 -0.77439 1 1 C 1S -0.22801 0.44500 0.35322 -0.08217 -0.08387 2 2S -0.01143 0.02238 0.01797 0.15798 0.16222 3 2PX 0.00008 -0.00013 -0.00012 -0.03341 0.00485 4 2PY 0.00016 0.00005 0.00010 0.00697 0.03303 5 2PZ -0.00005 -0.00015 -0.00008 -0.01733 -0.02128 6 3S 0.00370 -0.00970 -0.01157 0.10468 0.12169 7 3PX -0.00079 0.00121 0.00216 -0.00103 0.00140 8 3PY -0.00076 -0.00081 -0.00270 0.00224 0.00906 9 3PZ -0.00004 0.00105 0.00216 -0.00083 -0.00496 10 4XX 0.00208 -0.00397 -0.00307 0.00096 -0.00209 11 4YY 0.00217 -0.00394 -0.00302 0.00078 0.00236 12 4ZZ 0.00225 -0.00412 -0.00319 -0.00561 -0.00465 13 4XY -0.00011 0.00017 0.00018 0.00333 0.00213 14 4XZ -0.00006 -0.00006 -0.00007 0.00202 0.00153 15 4YZ 0.00000 -0.00015 -0.00013 -0.00505 -0.00717 16 2 C 1S -0.33038 -0.36600 -0.34916 -0.08217 -0.11431 17 2S -0.01658 -0.01842 -0.01777 0.15798 0.22270 18 2PX 0.00006 0.00013 0.00015 -0.03367 -0.02377 19 2PY -0.00017 0.00004 0.00004 0.00581 0.01159 20 2PZ 0.00001 -0.00016 -0.00008 0.01727 0.01659 21 3S 0.00603 0.00837 0.01154 0.10471 0.15774 22 3PX -0.00081 -0.00126 -0.00301 -0.00180 0.00268 23 3PY 0.00091 -0.00057 -0.00172 -0.00170 -0.00071 24 3PZ 0.00030 0.00101 0.00216 0.00083 0.00084 25 4XX 0.00309 0.00333 0.00313 -0.00103 -0.00242 26 4YY 0.00297 0.00312 0.00288 0.00277 0.00239 27 4ZZ 0.00319 0.00335 0.00315 -0.00562 -0.00724 28 4XY 0.00014 0.00008 0.00011 -0.00249 -0.00360 29 4XZ 0.00005 -0.00002 -0.00002 -0.00373 -0.00499 30 4YZ 0.00002 0.00017 0.00015 -0.00396 -0.00521 31 3 C 1S 0.44494 0.22794 0.35290 -0.08217 -0.07930 32 2S 0.02238 0.01143 0.01795 0.15798 0.15617 33 2PX -0.00005 0.00016 -0.00010 -0.00697 0.05005 34 2PY -0.00013 -0.00008 -0.00012 -0.03341 -0.05227 35 2PZ 0.00015 -0.00005 0.00008 0.01733 -0.00116 36 3S -0.00970 -0.00370 -0.01156 0.10468 0.10098 37 3PX 0.00081 -0.00076 0.00270 -0.00224 0.01338 38 3PY 0.00121 0.00079 0.00216 -0.00103 0.00281 39 3PZ -0.00105 -0.00004 -0.00216 0.00084 -0.00556 40 4XX -0.00394 -0.00217 -0.00301 0.00078 -0.00400 41 4YY -0.00397 -0.00208 -0.00307 0.00096 0.00358 42 4ZZ -0.00412 -0.00225 -0.00318 -0.00561 -0.00594 43 4XY -0.00017 -0.00011 -0.00018 -0.00333 -0.00483 44 4XZ -0.00016 0.00000 -0.00013 -0.00505 -0.00142 45 4YZ 0.00006 -0.00006 0.00007 -0.00202 -0.00257 46 4 C 1S -0.36632 0.33019 -0.34915 -0.08217 0.01606 47 2S -0.01844 0.01657 -0.01777 0.15798 -0.03334 48 2PX -0.00004 -0.00017 -0.00004 -0.00581 0.07243 49 2PY 0.00013 -0.00006 0.00015 -0.03367 0.02017 50 2PZ 0.00016 0.00001 0.00008 -0.01727 -0.01332 51 3S 0.00838 -0.00602 0.01153 0.10471 -0.01182 52 3PX 0.00057 0.00090 0.00172 0.00170 0.01448 53 3PY -0.00126 0.00081 -0.00301 -0.00180 -0.00732 54 3PZ -0.00101 0.00030 -0.00216 -0.00083 -0.00740 55 4XX 0.00312 -0.00297 0.00288 0.00277 0.00184 56 4YY 0.00333 -0.00308 0.00313 -0.00103 -0.00134 57 4ZZ 0.00335 -0.00319 0.00315 -0.00562 0.00215 58 4XY -0.00008 0.00014 -0.00011 0.00249 -0.00543 59 4XZ 0.00017 -0.00002 0.00015 -0.00396 -0.00322 60 4YZ 0.00002 0.00005 0.00002 0.00373 -0.00002 61 5 C 1S 0.22822 -0.44468 0.35294 -0.08217 0.08387 62 2S 0.01144 -0.02236 0.01796 0.15798 -0.16222 63 2PX 0.00008 -0.00013 0.00012 0.03341 0.00485 64 2PY 0.00016 0.00005 -0.00010 -0.00697 0.03303 65 2PZ 0.00005 0.00015 -0.00008 -0.01733 0.02128 66 3S -0.00371 0.00970 -0.01156 0.10468 -0.12169 67 3PX -0.00079 0.00121 -0.00216 0.00103 0.00140 68 3PY -0.00076 -0.00081 0.00271 -0.00224 0.00906 69 3PZ 0.00004 -0.00105 0.00216 -0.00084 0.00496 70 4XX -0.00208 0.00397 -0.00307 0.00096 0.00209 71 4YY -0.00217 0.00393 -0.00301 0.00078 -0.00236 72 4ZZ -0.00225 0.00412 -0.00318 -0.00561 0.00465 73 4XY 0.00011 -0.00017 0.00018 0.00333 -0.00213 74 4XZ -0.00006 -0.00006 0.00007 -0.00202 0.00153 75 4YZ 0.00000 -0.00016 0.00013 0.00505 -0.00717 76 6 C 1S 0.33027 0.36635 -0.34943 -0.08217 0.11431 77 2S 0.01658 0.01844 -0.01779 0.15798 -0.22270 78 2PX 0.00006 0.00013 -0.00015 0.03367 -0.02377 79 2PY -0.00017 0.00004 -0.00004 -0.00581 0.01159 80 2PZ -0.00001 0.00016 -0.00008 0.01727 -0.01659 81 3S -0.00602 -0.00838 0.01154 0.10471 -0.15774 82 3PX -0.00081 -0.00126 0.00301 0.00180 0.00268 83 3PY 0.00091 -0.00056 0.00172 0.00170 -0.00071 84 3PZ -0.00030 -0.00101 0.00216 0.00083 -0.00084 85 4XX -0.00308 -0.00333 0.00313 -0.00103 0.00242 86 4YY -0.00297 -0.00312 0.00288 0.00277 -0.00239 87 4ZZ -0.00319 -0.00335 0.00315 -0.00562 0.00724 88 4XY -0.00014 -0.00008 0.00011 -0.00249 0.00360 89 4XZ 0.00005 -0.00002 0.00002 0.00373 -0.00499 90 4YZ 0.00002 0.00017 -0.00015 0.00396 -0.00521 91 7 C 1S -0.44465 -0.22819 0.35313 -0.08217 0.07930 92 2S -0.02236 -0.01144 0.01796 0.15798 -0.15617 93 2PX -0.00005 0.00016 0.00010 0.00696 0.05005 94 2PY -0.00013 -0.00008 0.00012 0.03341 -0.05227 95 2PZ -0.00015 0.00005 0.00008 0.01733 0.00116 96 3S 0.00969 0.00371 -0.01156 0.10468 -0.10098 97 3PX 0.00081 -0.00076 -0.00270 0.00224 0.01338 98 3PY 0.00121 0.00079 -0.00216 0.00103 0.00281 99 3PZ 0.00105 0.00004 -0.00216 0.00084 0.00556 100 4XX 0.00393 0.00217 -0.00302 0.00078 0.00400 101 4YY 0.00397 0.00208 -0.00307 0.00096 -0.00358 102 4ZZ 0.00412 0.00225 -0.00319 -0.00561 0.00594 103 4XY 0.00017 0.00011 -0.00018 -0.00333 0.00483 104 4XZ -0.00015 0.00000 0.00013 0.00505 -0.00142 105 4YZ 0.00006 -0.00006 -0.00007 0.00202 -0.00257 106 8 C 1S 0.36597 -0.33035 -0.34937 -0.08217 -0.01606 107 2S 0.01842 -0.01658 -0.01778 0.15798 0.03334 108 2PX -0.00004 -0.00017 0.00004 0.00581 0.07243 109 2PY 0.00013 -0.00006 -0.00015 0.03367 0.02017 110 2PZ -0.00016 -0.00001 0.00008 -0.01727 0.01332 111 3S -0.00837 0.00602 0.01154 0.10471 0.01182 112 3PX 0.00056 0.00091 -0.00172 -0.00170 0.01448 113 3PY -0.00126 0.00081 0.00301 0.00180 -0.00732 114 3PZ 0.00101 -0.00030 -0.00216 -0.00083 0.00740 115 4XX -0.00312 0.00297 0.00288 0.00277 -0.00184 116 4YY -0.00333 0.00308 0.00313 -0.00103 0.00134 117 4ZZ -0.00335 0.00319 0.00315 -0.00562 -0.00215 118 4XY 0.00008 -0.00014 -0.00011 0.00249 0.00543 119 4XZ 0.00017 -0.00002 -0.00015 0.00396 -0.00322 120 4YZ 0.00002 0.00005 -0.00002 -0.00373 -0.00002 121 9 H 1S 0.00010 -0.00010 -0.00014 0.03572 0.04588 122 2S -0.00059 0.00054 -0.00003 0.00372 0.00983 123 10 H 1S 0.00012 0.00007 0.00014 0.03573 0.06123 124 2S -0.00070 -0.00036 0.00004 0.00373 0.01010 125 11 H 1S -0.00010 -0.00010 -0.00014 0.03573 0.04113 126 2S 0.00054 0.00059 -0.00003 0.00372 0.00359 127 12 H 1S 0.00007 -0.00012 0.00014 0.03573 -0.00696 128 2S -0.00036 0.00070 0.00004 0.00373 0.00277 129 13 H 1S -0.00010 0.00010 -0.00014 0.03572 -0.04588 130 2S 0.00059 -0.00054 -0.00003 0.00372 -0.00983 131 14 H 1S -0.00012 -0.00007 0.00014 0.03573 -0.06123 132 2S 0.00070 0.00036 0.00004 0.00373 -0.01010 133 15 H 1S 0.00010 0.00010 -0.00014 0.03572 -0.04113 134 2S -0.00054 -0.00059 -0.00003 0.00372 -0.00359 135 16 H 1S -0.00007 0.00012 0.00014 0.03573 0.00696 136 2S 0.00036 -0.00070 0.00004 0.00373 -0.00277 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.77439 -0.69213 -0.65506 -0.56119 -0.56119 1 1 C 1S 0.07930 0.07545 -0.07050 0.02577 -0.07615 2 2S -0.15617 -0.14972 0.14198 -0.05487 0.15885 3 2PX 0.05227 0.04868 0.07539 -0.11953 0.02941 4 2PY 0.05005 0.08671 0.06879 -0.13758 -0.05875 5 2PZ -0.00116 -0.02884 -0.02204 0.05650 0.05840 6 3S -0.10098 -0.11763 0.11252 -0.04640 0.12078 7 3PX -0.00281 -0.00003 0.02757 -0.04261 0.03658 8 3PY 0.01338 0.01871 0.01579 -0.03531 -0.02544 9 3PZ -0.00556 -0.00884 -0.00191 0.01185 0.02963 10 4XX -0.00358 -0.00334 -0.00340 0.00305 0.00100 11 4YY 0.00400 0.00568 0.00020 0.00001 -0.00658 12 4ZZ 0.00594 0.00617 -0.00186 -0.00178 -0.00453 13 4XY -0.00483 -0.00318 -0.00178 0.00352 -0.00408 14 4XZ -0.00257 -0.00274 0.00147 -0.00130 0.00498 15 4YZ 0.00142 -0.00027 -0.00705 0.00449 -0.00049 16 2 C 1S -0.01606 -0.07546 -0.07050 0.04004 0.06971 17 2S 0.03334 0.14974 0.14198 -0.08462 -0.14518 18 2PX -0.02017 -0.01335 0.04474 -0.06880 -0.03632 19 2PY 0.07243 0.09851 -0.09170 0.16010 -0.07632 20 2PZ -0.01332 -0.02893 0.02210 -0.04428 0.06830 21 3S 0.01182 0.11764 0.11253 -0.06891 -0.10949 22 3PX 0.00732 0.00691 0.01982 -0.03454 -0.03739 23 3PY 0.01448 0.01738 -0.02483 0.04560 -0.01940 24 3PZ -0.00740 -0.00885 0.00194 -0.00594 0.03135 25 4XX 0.00134 0.00024 -0.00185 0.00008 -0.00245 26 4YY -0.00184 -0.00258 -0.00135 0.00400 0.00734 27 4ZZ -0.00215 -0.00617 -0.00186 -0.00086 0.00479 28 4XY -0.00543 -0.00588 0.00273 -0.00370 0.00075 29 4XZ -0.00002 -0.00244 -0.00397 0.00375 0.00416 30 4YZ 0.00322 0.00124 -0.00601 0.00335 -0.00206 31 3 C 1S -0.08387 -0.07545 0.07050 -0.07615 -0.02577 32 2S 0.16222 0.14972 -0.14198 0.15885 0.05487 33 2PX -0.03303 0.08671 0.06879 0.05876 -0.13758 34 2PY 0.00485 -0.04868 -0.07539 0.02941 0.11953 35 2PZ 0.02128 -0.02884 -0.02204 -0.05840 0.05650 36 3S 0.12169 0.11763 -0.11252 0.12078 0.04640 37 3PX -0.00906 0.01871 0.01579 0.02544 -0.03532 38 3PY 0.00140 0.00003 -0.02758 0.03658 0.04261 39 3PZ 0.00496 -0.00884 -0.00191 -0.02963 0.01185 40 4XX 0.00236 -0.00568 -0.00020 -0.00658 -0.00001 41 4YY -0.00209 0.00334 0.00340 0.00100 -0.00305 42 4ZZ -0.00465 -0.00617 0.00186 -0.00453 0.00178 43 4XY -0.00213 -0.00318 -0.00178 0.00408 0.00352 44 4XZ -0.00717 0.00027 0.00705 -0.00049 -0.00449 45 4YZ -0.00153 -0.00274 0.00147 -0.00498 -0.00130 46 4 C 1S -0.11431 0.07546 0.07050 0.06971 -0.04004 47 2S 0.22270 -0.14974 -0.14197 -0.14518 0.08462 48 2PX -0.01159 0.09851 -0.09170 0.07631 0.16010 49 2PY -0.02377 0.01335 -0.04474 -0.03632 0.06880 50 2PZ -0.01659 -0.02893 0.02210 -0.06830 -0.04428 51 3S 0.15774 -0.11764 -0.11253 -0.10949 0.06891 52 3PX 0.00071 0.01738 -0.02483 0.01940 0.04560 53 3PY 0.00268 -0.00691 -0.01982 -0.03739 0.03454 54 3PZ -0.00084 -0.00885 0.00194 -0.03135 -0.00594 55 4XX 0.00239 0.00258 0.00135 0.00734 -0.00400 56 4YY -0.00242 -0.00024 0.00185 -0.00245 -0.00008 57 4ZZ -0.00724 0.00617 0.00186 0.00479 0.00086 58 4XY 0.00360 -0.00588 0.00273 -0.00075 -0.00370 59 4XZ -0.00521 -0.00124 0.00601 -0.00206 -0.00335 60 4YZ 0.00499 -0.00244 -0.00397 -0.00416 0.00375 61 5 C 1S -0.07930 0.07545 -0.07050 -0.02577 0.07615 62 2S 0.15617 -0.14972 0.14198 0.05487 -0.15885 63 2PX 0.05227 -0.04868 -0.07539 -0.11953 0.02941 64 2PY 0.05005 -0.08671 -0.06879 -0.13758 -0.05876 65 2PZ 0.00116 -0.02884 -0.02204 -0.05650 -0.05840 66 3S 0.10098 -0.11763 0.11252 0.04640 -0.12078 67 3PX -0.00281 0.00003 -0.02758 -0.04261 0.03658 68 3PY 0.01338 -0.01871 -0.01579 -0.03532 -0.02544 69 3PZ 0.00556 -0.00884 -0.00191 -0.01185 -0.02963 70 4XX 0.00358 -0.00334 -0.00340 -0.00305 -0.00100 71 4YY -0.00400 0.00568 0.00020 -0.00001 0.00658 72 4ZZ -0.00594 0.00617 -0.00186 0.00178 0.00453 73 4XY 0.00483 -0.00318 -0.00178 -0.00352 0.00408 74 4XZ -0.00257 0.00274 -0.00147 -0.00130 0.00498 75 4YZ 0.00142 0.00027 0.00705 0.00449 -0.00049 76 6 C 1S 0.01606 -0.07546 -0.07050 -0.04004 -0.06971 77 2S -0.03334 0.14974 0.14197 0.08462 0.14518 78 2PX -0.02017 0.01335 -0.04474 -0.06880 -0.03632 79 2PY 0.07243 -0.09851 0.09170 0.16010 -0.07631 80 2PZ 0.01332 -0.02893 0.02210 0.04428 -0.06830 81 3S -0.01182 0.11764 0.11252 0.06891 0.10949 82 3PX 0.00732 -0.00691 -0.01982 -0.03454 -0.03739 83 3PY 0.01448 -0.01738 0.02483 0.04560 -0.01940 84 3PZ 0.00740 -0.00885 0.00194 0.00594 -0.03135 85 4XX -0.00134 0.00024 -0.00185 -0.00008 0.00245 86 4YY 0.00184 -0.00258 -0.00135 -0.00400 -0.00734 87 4ZZ 0.00215 -0.00617 -0.00186 0.00086 -0.00479 88 4XY 0.00543 -0.00588 0.00273 0.00370 -0.00075 89 4XZ -0.00002 0.00244 0.00397 0.00375 0.00416 90 4YZ 0.00322 -0.00124 0.00601 0.00335 -0.00206 91 7 C 1S 0.08387 -0.07545 0.07050 0.07615 0.02577 92 2S -0.16222 0.14972 -0.14198 -0.15885 -0.05487 93 2PX -0.03303 -0.08671 -0.06879 0.05876 -0.13758 94 2PY 0.00485 0.04868 0.07539 0.02941 0.11953 95 2PZ -0.02128 -0.02884 -0.02204 0.05840 -0.05650 96 3S -0.12169 0.11763 -0.11252 -0.12078 -0.04640 97 3PX -0.00906 -0.01871 -0.01579 0.02544 -0.03532 98 3PY 0.00140 -0.00003 0.02757 0.03658 0.04261 99 3PZ -0.00496 -0.00884 -0.00191 0.02963 -0.01185 100 4XX -0.00236 -0.00568 -0.00020 0.00658 0.00001 101 4YY 0.00209 0.00334 0.00340 -0.00100 0.00305 102 4ZZ 0.00465 -0.00617 0.00186 0.00453 -0.00178 103 4XY 0.00213 -0.00318 -0.00178 -0.00408 -0.00352 104 4XZ -0.00717 -0.00027 -0.00705 -0.00049 -0.00449 105 4YZ -0.00153 0.00274 -0.00147 -0.00498 -0.00130 106 8 C 1S 0.11431 0.07546 0.07050 -0.06971 0.04004 107 2S -0.22270 -0.14974 -0.14197 0.14518 -0.08462 108 2PX -0.01160 -0.09851 0.09170 0.07631 0.16010 109 2PY -0.02377 -0.01335 0.04474 -0.03632 0.06880 110 2PZ 0.01659 -0.02893 0.02210 0.06830 0.04428 111 3S -0.15774 -0.11764 -0.11253 0.10949 -0.06891 112 3PX 0.00071 -0.01738 0.02483 0.01940 0.04560 113 3PY 0.00268 0.00691 0.01982 -0.03739 0.03454 114 3PZ 0.00084 -0.00885 0.00194 0.03135 0.00594 115 4XX -0.00239 0.00258 0.00135 -0.00734 0.00400 116 4YY 0.00242 -0.00024 0.00185 0.00245 0.00008 117 4ZZ 0.00724 0.00617 0.00186 -0.00479 -0.00086 118 4XY -0.00360 -0.00588 0.00273 0.00075 0.00370 119 4XZ -0.00521 0.00124 -0.00601 -0.00206 -0.00335 120 4YZ 0.00499 0.00244 0.00397 -0.00416 0.00375 121 9 H 1S -0.04113 -0.05409 0.06181 -0.03131 0.09862 122 2S -0.00359 -0.01374 0.01960 -0.01242 0.03925 123 10 H 1S 0.00696 0.05410 0.06179 -0.04978 -0.09068 124 2S -0.00277 0.01375 0.01959 -0.01977 -0.03611 125 11 H 1S 0.04588 0.05409 -0.06181 0.09862 0.03130 126 2S 0.00983 0.01374 -0.01960 0.03925 0.01242 127 12 H 1S 0.06123 -0.05410 -0.06179 -0.09068 0.04978 128 2S 0.01010 -0.01375 -0.01959 -0.03611 0.01977 129 13 H 1S 0.04113 -0.05409 0.06181 0.03130 -0.09862 130 2S 0.00359 -0.01374 0.01960 0.01242 -0.03925 131 14 H 1S -0.00696 0.05410 0.06179 0.04978 0.09068 132 2S 0.00277 0.01375 0.01959 0.01977 0.03611 133 15 H 1S -0.04588 0.05409 -0.06181 -0.09862 -0.03131 134 2S -0.00983 0.01374 -0.01960 -0.03925 -0.01242 135 16 H 1S -0.06123 -0.05410 -0.06179 0.09068 -0.04978 136 2S -0.01010 -0.01375 -0.01959 0.03611 -0.01977 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.50167 -0.45162 -0.45034 -0.45034 -0.44205 1 1 C 1S -0.00110 -0.05026 0.01005 -0.00991 -0.00229 2 2S 0.00202 0.10482 -0.02131 0.02246 0.00281 3 2PX 0.13403 0.09283 0.17865 -0.13931 -0.14447 4 2PY -0.08807 -0.02540 -0.07269 -0.00486 -0.17199 5 2PZ 0.06816 0.06971 0.08545 -0.07702 0.08135 6 3S 0.00847 0.12580 -0.04548 0.01452 -0.00796 7 3PX 0.04792 0.04123 0.07396 -0.01765 -0.04775 8 3PY -0.03226 0.00417 -0.01844 0.01624 -0.05427 9 3PZ 0.02043 0.01998 0.02066 -0.03721 0.03026 10 4XX 0.00161 0.00311 0.00622 0.00265 0.00105 11 4YY 0.00015 -0.00671 -0.00353 -0.00734 -0.00060 12 4ZZ 0.00186 -0.00248 0.00331 -0.00077 -0.00274 13 4XY 0.00045 -0.00897 -0.00226 0.00512 0.00104 14 4XZ 0.00092 0.00974 0.00130 -0.00210 -0.00020 15 4YZ -0.00147 0.00089 -0.00162 0.00304 0.00226 16 2 C 1S -0.00114 0.05027 0.01174 0.00784 -0.00198 17 2S 0.00211 -0.10482 -0.02515 -0.01804 0.00215 18 2PX 0.15715 -0.09533 0.21346 0.08944 -0.07160 19 2PY 0.03254 0.00930 -0.00865 -0.05511 0.21308 20 2PZ -0.06811 0.07009 -0.09813 -0.05962 -0.08113 21 3S 0.00854 -0.12571 -0.04757 -0.00576 -0.00871 22 3PX 0.05648 -0.03669 0.07853 0.00792 -0.02471 23 3PY 0.01232 0.01866 -0.00826 0.01031 0.06820 24 3PZ -0.02040 0.02010 -0.02721 -0.03274 -0.03022 25 4XX 0.00114 -0.00711 0.00645 0.00054 0.00017 26 4YY 0.00061 0.01069 -0.00293 0.00355 0.00031 27 4ZZ 0.00187 0.00250 0.00341 0.00014 -0.00273 28 4XY -0.00090 -0.00265 -0.00072 0.00796 -0.00144 29 4XZ -0.00141 0.00872 -0.00235 -0.00268 0.00108 30 4YZ -0.00103 -0.00444 -0.00139 -0.00182 0.00200 31 3 C 1S -0.00110 -0.05026 0.00989 0.01007 -0.00229 32 2S 0.00202 0.10482 -0.02242 -0.02135 0.00281 33 2PX 0.08807 0.02542 -0.00485 0.07268 0.17199 34 2PY 0.13403 0.09285 0.13934 0.17861 -0.14447 35 2PZ -0.06816 -0.06972 -0.07704 -0.08542 -0.08135 36 3S 0.00847 0.12579 -0.01447 -0.04553 -0.00796 37 3PX 0.03226 -0.00417 0.01624 0.01844 0.05427 38 3PY 0.04792 0.04125 0.01767 0.07395 -0.04775 39 3PZ -0.02043 -0.01998 -0.03722 -0.02065 -0.03026 40 4XX 0.00015 -0.00671 0.00733 -0.00353 -0.00060 41 4YY 0.00161 0.00311 -0.00265 0.00622 0.00105 42 4ZZ 0.00186 -0.00248 0.00077 0.00331 -0.00274 43 4XY -0.00045 0.00897 0.00513 0.00226 -0.00104 44 4XZ -0.00147 0.00089 -0.00304 -0.00162 0.00226 45 4YZ -0.00092 -0.00974 -0.00210 -0.00130 0.00020 46 4 C 1S -0.00114 0.05027 -0.00782 0.01172 -0.00198 47 2S 0.00211 -0.10483 0.01801 -0.02511 0.00215 48 2PX -0.03254 -0.00928 -0.05512 0.00865 -0.21308 49 2PY 0.15715 -0.09522 -0.08948 0.21350 -0.07160 50 2PZ 0.06811 -0.07004 -0.05965 0.09816 0.08113 51 3S 0.00854 -0.12573 0.00572 -0.04752 -0.00871 52 3PX -0.01232 -0.01867 0.01030 0.00826 -0.06820 53 3PY 0.05648 -0.03666 -0.00793 0.07855 -0.02471 54 3PZ 0.02040 -0.02008 -0.03275 0.02722 0.03022 55 4XX 0.00061 0.01069 -0.00355 -0.00294 0.00031 56 4YY 0.00114 -0.00710 -0.00055 0.00645 0.00017 57 4ZZ 0.00187 0.00251 -0.00014 0.00341 -0.00273 58 4XY 0.00090 0.00265 0.00796 0.00072 0.00144 59 4XZ -0.00103 -0.00444 0.00182 -0.00139 0.00200 60 4YZ 0.00141 -0.00872 -0.00269 0.00236 -0.00108 61 5 C 1S -0.00110 -0.05025 -0.01009 0.00991 -0.00229 62 2S 0.00202 0.10480 0.02139 -0.02246 0.00281 63 2PX -0.13403 -0.09297 0.17858 -0.13930 0.14447 64 2PY 0.08807 0.02545 -0.07267 -0.00486 0.17199 65 2PZ 0.06816 0.06977 -0.08539 0.07702 0.08135 66 3S 0.00847 0.12577 0.04558 -0.01452 -0.00796 67 3PX -0.04792 -0.04129 0.07393 -0.01765 0.04775 68 3PY 0.03226 -0.00416 -0.01844 0.01624 0.05428 69 3PZ 0.02043 0.02000 -0.02064 0.03721 0.03026 70 4XX 0.00161 0.00311 -0.00622 -0.00265 0.00105 71 4YY 0.00015 -0.00671 0.00352 0.00734 -0.00060 72 4ZZ 0.00186 -0.00247 -0.00331 0.00077 -0.00274 73 4XY 0.00045 -0.00897 0.00226 -0.00512 0.00104 74 4XZ -0.00092 -0.00974 0.00130 -0.00210 0.00020 75 4YZ 0.00147 -0.00089 -0.00162 0.00304 -0.00226 76 6 C 1S -0.00114 0.05027 -0.01170 -0.00784 -0.00198 77 2S 0.00211 -0.10483 0.02507 0.01805 0.00215 78 2PX -0.15715 0.09517 0.21353 0.08944 0.07159 79 2PY -0.03254 -0.00929 -0.00866 -0.05512 -0.21308 80 2PZ -0.06811 0.07002 0.09818 0.05962 -0.08114 81 3S 0.00854 -0.12575 0.04748 0.00576 -0.00871 82 3PX -0.05648 0.03663 0.07856 0.00792 0.02471 83 3PY -0.01232 -0.01866 -0.00827 0.01031 -0.06820 84 3PZ -0.02040 0.02008 0.02723 0.03274 -0.03022 85 4XX 0.00114 -0.00710 -0.00646 -0.00054 0.00017 86 4YY 0.00061 0.01069 0.00294 -0.00355 0.00031 87 4ZZ 0.00187 0.00251 -0.00341 -0.00014 -0.00273 88 4XY -0.00090 -0.00265 0.00072 -0.00796 -0.00144 89 4XZ 0.00141 -0.00872 -0.00236 -0.00268 -0.00108 90 4YZ 0.00103 0.00444 -0.00139 -0.00182 -0.00200 91 7 C 1S -0.00110 -0.05025 -0.00993 -0.01007 -0.00229 92 2S 0.00202 0.10480 0.02250 0.02135 0.00280 93 2PX -0.08807 -0.02542 -0.00487 0.07267 -0.17199 94 2PY -0.13403 -0.09295 0.13927 0.17862 0.14447 95 2PZ -0.06816 -0.06978 0.07699 0.08542 -0.08135 96 3S 0.00847 0.12578 0.01457 0.04553 -0.00796 97 3PX -0.03226 0.00416 0.01624 0.01844 -0.05428 98 3PY -0.04792 -0.04127 0.01764 0.07395 0.04774 99 3PZ -0.02043 -0.02001 0.03720 0.02065 -0.03026 100 4XX 0.00015 -0.00671 -0.00734 0.00353 -0.00060 101 4YY 0.00161 0.00311 0.00265 -0.00622 0.00105 102 4ZZ 0.00186 -0.00247 -0.00077 -0.00331 -0.00274 103 4XY -0.00045 0.00897 -0.00512 -0.00226 -0.00104 104 4XZ 0.00147 -0.00089 -0.00304 -0.00162 -0.00226 105 4YZ 0.00092 0.00974 -0.00210 -0.00130 -0.00020 106 8 C 1S -0.00114 0.05027 0.00786 -0.01172 -0.00198 107 2S 0.00211 -0.10482 -0.01809 0.02511 0.00215 108 2PX 0.03254 0.00932 -0.05511 0.00866 0.21308 109 2PY -0.15714 0.09529 -0.08941 0.21350 0.07159 110 2PZ 0.06811 -0.07008 0.05960 -0.09816 0.08113 111 3S 0.00854 -0.12573 -0.00581 0.04753 -0.00871 112 3PX 0.01232 0.01866 0.01031 0.00827 0.06820 113 3PY -0.05648 0.03667 -0.00790 0.07855 0.02471 114 3PZ 0.02040 -0.02010 0.03273 -0.02722 0.03022 115 4XX 0.00061 0.01069 0.00356 0.00294 0.00031 116 4YY 0.00114 -0.00711 0.00054 -0.00645 0.00017 117 4ZZ 0.00187 0.00251 0.00014 -0.00341 -0.00273 118 4XY 0.00090 0.00265 -0.00796 -0.00072 0.00144 119 4XZ 0.00103 0.00444 0.00182 -0.00139 -0.00200 120 4YZ -0.00141 0.00872 -0.00268 0.00236 0.00108 121 9 H 1S 0.09063 0.12157 0.11291 -0.07550 -0.00730 122 2S 0.06079 0.08481 0.09275 -0.06566 -0.00632 123 10 H 1S 0.09072 -0.12154 0.12503 0.05307 -0.00803 124 2S 0.06084 -0.08479 0.10336 0.04715 -0.00681 125 11 H 1S 0.09063 0.12159 0.07555 0.11286 -0.00731 126 2S 0.06079 0.08483 0.06569 0.09271 -0.00632 127 12 H 1S 0.09072 -0.12147 -0.05311 0.12508 -0.00803 128 2S 0.06084 -0.08474 -0.04718 0.10339 -0.00681 129 13 H 1S 0.09063 0.12166 -0.11282 0.07550 -0.00731 130 2S 0.06079 0.08488 -0.09268 0.06566 -0.00632 131 14 H 1S 0.09072 -0.12145 -0.12512 -0.05307 -0.00802 132 2S 0.06084 -0.08471 -0.10342 -0.04715 -0.00681 133 15 H 1S 0.09063 0.12165 -0.07545 -0.11287 -0.00730 134 2S 0.06079 0.08487 -0.06563 -0.09272 -0.00632 135 16 H 1S 0.09072 -0.12152 0.05302 -0.12508 -0.00802 136 2S 0.06084 -0.08477 0.04712 -0.10339 -0.00681 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.41656 -0.35726 -0.35726 -0.32984 -0.30788 1 1 C 1S -0.00974 -0.00277 -0.00899 0.01685 0.01170 2 2S 0.02197 0.01005 0.01425 -0.03990 -0.02337 3 2PX -0.13467 0.04867 0.13488 0.07231 0.14711 4 2PY -0.05841 0.22446 0.02565 -0.15254 -0.07543 5 2PZ -0.12908 -0.08629 0.10616 0.10902 -0.10616 6 3S 0.02397 0.02549 0.06310 -0.07407 -0.05853 7 3PX -0.03247 0.01889 0.03463 0.03324 0.06153 8 3PY -0.02192 0.07960 0.04689 -0.04787 -0.06525 9 3PZ -0.05947 -0.02693 0.02721 0.03176 -0.07225 10 4XX -0.00100 -0.00626 0.00780 0.01310 -0.00334 11 4YY -0.00576 0.00486 -0.00328 -0.00943 0.00361 12 4ZZ 0.00071 0.00129 -0.00113 0.00107 0.00536 13 4XY 0.00695 0.00119 -0.00953 -0.00455 -0.00591 14 4XZ -0.00206 -0.00482 0.01120 0.00653 0.00905 15 4YZ 0.00311 -0.00546 0.00124 0.00419 -0.00198 16 2 C 1S 0.00974 -0.00040 0.00941 0.01690 -0.01159 17 2S -0.02198 0.00610 -0.01636 -0.04000 0.02312 18 2PX 0.10388 -0.06584 -0.10266 0.12416 -0.16389 19 2PY -0.10391 -0.20030 0.12904 0.11528 -0.01558 20 2PZ -0.12896 0.11046 0.08026 -0.10846 -0.10678 21 3S -0.02394 0.00855 -0.06763 -0.07430 0.05812 22 3PX 0.02219 -0.01524 -0.01145 0.04892 -0.08097 23 3PY -0.03233 -0.06381 0.07515 0.03243 -0.03790 24 3PZ -0.05946 0.03291 0.01932 -0.03141 -0.07243 25 4XX 0.00576 -0.00834 -0.01016 0.01275 -0.00105 26 4YY 0.00099 0.00582 0.00613 -0.00907 0.00078 27 4ZZ -0.00070 0.00154 0.00078 0.00109 -0.00534 28 4XY 0.00695 0.00276 -0.00339 -0.00556 -0.00707 29 4XZ -0.00305 0.00493 0.00899 -0.00455 0.00913 30 4YZ -0.00212 -0.00797 -0.00337 0.00630 -0.00147 31 3 C 1S 0.00974 -0.00899 0.00277 -0.01685 -0.01170 32 2S -0.02198 0.01425 -0.01005 0.03990 0.02337 33 2PX -0.05841 -0.02565 0.22447 -0.15253 -0.07543 34 2PY 0.13467 0.13488 -0.04867 -0.07231 -0.14712 35 2PZ -0.12908 -0.10617 -0.08629 0.10902 -0.10616 36 3S -0.02398 0.06310 -0.02549 0.07407 0.05853 37 3PX -0.02192 -0.04689 0.07960 -0.04787 -0.06525 38 3PY 0.03246 0.03463 -0.01889 -0.03324 -0.06153 39 3PZ -0.05947 -0.02722 -0.02693 0.03176 -0.07225 40 4XX 0.00576 -0.00328 -0.00487 0.00943 -0.00361 41 4YY 0.00100 0.00780 0.00626 -0.01310 0.00334 42 4ZZ -0.00071 -0.00113 -0.00129 -0.00107 -0.00536 43 4XY 0.00695 0.00953 0.00119 -0.00455 -0.00591 44 4XZ -0.00311 0.00124 0.00546 -0.00419 0.00198 45 4YZ -0.00206 -0.01120 -0.00482 0.00653 0.00905 46 4 C 1S -0.00974 0.00941 0.00040 -0.01690 0.01159 47 2S 0.02198 -0.01636 -0.00610 0.04000 -0.02312 48 2PX -0.10391 -0.12905 -0.20030 0.11527 -0.01558 49 2PY -0.10388 -0.10265 0.06584 -0.12417 0.16389 50 2PZ -0.12895 -0.08026 0.11047 -0.10847 -0.10678 51 3S 0.02395 -0.06763 -0.00855 0.07430 -0.05812 52 3PX -0.03233 -0.07515 -0.06381 0.03242 -0.03790 53 3PY -0.02218 -0.01145 0.01524 -0.04892 0.08097 54 3PZ -0.05946 -0.01932 0.03291 -0.03141 -0.07243 55 4XX -0.00099 0.00613 -0.00582 0.00907 -0.00078 56 4YY -0.00576 -0.01016 0.00834 -0.01275 0.00105 57 4ZZ 0.00070 0.00078 -0.00154 -0.00109 0.00534 58 4XY 0.00695 0.00339 0.00276 -0.00556 -0.00707 59 4XZ 0.00212 -0.00337 0.00797 -0.00630 0.00147 60 4YZ -0.00305 -0.00899 0.00493 -0.00455 0.00913 61 5 C 1S -0.00973 0.00277 0.00899 0.01685 0.01170 62 2S 0.02197 -0.01004 -0.01425 -0.03990 -0.02337 63 2PX 0.13467 0.04867 0.13488 -0.07230 -0.14711 64 2PY 0.05840 0.22446 0.02564 0.15254 0.07543 65 2PZ -0.12909 0.08628 -0.10617 0.10902 -0.10616 66 3S 0.02397 -0.02549 -0.06310 -0.07407 -0.05853 67 3PX 0.03247 0.01889 0.03463 -0.03324 -0.06153 68 3PY 0.02191 0.07960 0.04689 0.04787 0.06525 69 3PZ -0.05948 0.02692 -0.02722 0.03176 -0.07225 70 4XX -0.00100 0.00626 -0.00780 0.01310 -0.00334 71 4YY -0.00576 -0.00486 0.00328 -0.00943 0.00361 72 4ZZ 0.00071 -0.00129 0.00113 0.00107 0.00536 73 4XY 0.00695 -0.00119 0.00953 -0.00455 -0.00591 74 4XZ 0.00206 -0.00482 0.01120 -0.00653 -0.00905 75 4YZ -0.00311 -0.00546 0.00124 -0.00419 0.00198 76 6 C 1S 0.00974 0.00040 -0.00941 0.01690 -0.01159 77 2S -0.02198 -0.00610 0.01636 -0.04000 0.02312 78 2PX -0.10388 -0.06584 -0.10265 -0.12417 0.16389 79 2PY 0.10391 -0.20030 0.12905 -0.11528 0.01559 80 2PZ -0.12895 -0.11046 -0.08026 -0.10847 -0.10678 81 3S -0.02394 -0.00855 0.06763 -0.07430 0.05812 82 3PX -0.02218 -0.01524 -0.01145 -0.04892 0.08097 83 3PY 0.03233 -0.06381 0.07515 -0.03243 0.03791 84 3PZ -0.05946 -0.03291 -0.01931 -0.03142 -0.07243 85 4XX 0.00576 0.00834 0.01016 0.01275 -0.00105 86 4YY 0.00099 -0.00582 -0.00613 -0.00907 0.00078 87 4ZZ -0.00070 -0.00154 -0.00078 0.00109 -0.00534 88 4XY 0.00695 -0.00276 0.00339 -0.00556 -0.00707 89 4XZ 0.00305 0.00493 0.00899 0.00455 -0.00913 90 4YZ 0.00212 -0.00797 -0.00337 -0.00630 0.00147 91 7 C 1S 0.00974 0.00899 -0.00277 -0.01685 -0.01170 92 2S -0.02198 -0.01425 0.01004 0.03990 0.02337 93 2PX 0.05841 -0.02565 0.22446 0.15254 0.07543 94 2PY -0.13467 0.13488 -0.04867 0.07231 0.14711 95 2PZ -0.12908 0.10616 0.08628 0.10902 -0.10616 96 3S -0.02398 -0.06310 0.02548 0.07407 0.05853 97 3PX 0.02192 -0.04689 0.07960 0.04787 0.06525 98 3PY -0.03247 0.03463 -0.01890 0.03324 0.06153 99 3PZ -0.05947 0.02722 0.02693 0.03176 -0.07225 100 4XX 0.00576 0.00328 0.00486 0.00943 -0.00361 101 4YY 0.00100 -0.00780 -0.00626 -0.01310 0.00334 102 4ZZ -0.00071 0.00113 0.00129 -0.00107 -0.00536 103 4XY 0.00695 -0.00953 -0.00119 -0.00455 -0.00591 104 4XZ 0.00311 0.00124 0.00546 0.00419 -0.00198 105 4YZ 0.00206 -0.01120 -0.00482 -0.00653 -0.00905 106 8 C 1S -0.00974 -0.00941 -0.00040 -0.01690 0.01159 107 2S 0.02198 0.01636 0.00610 0.04000 -0.02312 108 2PX 0.10391 -0.12904 -0.20029 -0.11528 0.01558 109 2PY 0.10387 -0.10265 0.06584 0.12417 -0.16389 110 2PZ -0.12895 0.08026 -0.11046 -0.10847 -0.10678 111 3S 0.02394 0.06762 0.00854 0.07430 -0.05812 112 3PX 0.03234 -0.07515 -0.06381 -0.03243 0.03790 113 3PY 0.02218 -0.01145 0.01523 0.04892 -0.08097 114 3PZ -0.05946 0.01931 -0.03291 -0.03142 -0.07243 115 4XX -0.00099 -0.00613 0.00582 0.00907 -0.00078 116 4YY -0.00576 0.01016 -0.00834 -0.01275 0.00105 117 4ZZ 0.00070 -0.00078 0.00154 -0.00109 0.00534 118 4XY 0.00695 -0.00339 -0.00276 -0.00556 -0.00707 119 4XZ -0.00212 -0.00337 0.00797 0.00630 -0.00147 120 4YZ 0.00305 -0.00899 0.00493 0.00455 -0.00913 121 9 H 1S -0.08458 -0.05579 0.12408 0.10758 0.06088 122 2S -0.07740 -0.05725 0.13204 0.12502 0.07360 123 10 H 1S 0.08461 -0.08563 -0.10563 0.10782 -0.06038 124 2S 0.07742 -0.08906 -0.11297 0.12527 -0.07298 125 11 H 1S 0.08458 0.12408 0.05579 -0.10757 -0.06088 126 2S 0.07740 0.13205 0.05725 -0.12501 -0.07361 127 12 H 1S -0.08460 -0.10563 0.08563 -0.10782 0.06039 128 2S -0.07742 -0.11296 0.08906 -0.12527 0.07298 129 13 H 1S -0.08458 0.05579 -0.12408 0.10757 0.06088 130 2S -0.07741 0.05725 -0.13205 0.12501 0.07360 131 14 H 1S 0.08460 0.08563 0.10563 0.10782 -0.06038 132 2S 0.07742 0.08906 0.11296 0.12528 -0.07298 133 15 H 1S 0.08458 -0.12408 -0.05579 -0.10757 -0.06088 134 2S 0.07740 -0.13204 -0.05724 -0.12502 -0.07360 135 16 H 1S -0.08460 0.10563 -0.08563 -0.10782 0.06038 136 2S -0.07742 0.11296 -0.08905 -0.12528 0.07298 26 27 28 29 30 (A)--O (A)--O (A)--O (A)--V (A)--V EIGENVALUES -- -0.26606 -0.26606 -0.20292 -0.04607 0.03449 1 1 C 1S 0.00598 0.01023 0.00720 -0.00824 -0.02034 2 2S -0.00876 -0.02616 -0.02179 0.00915 0.04160 3 2PX -0.10715 0.06983 -0.01331 0.05382 -0.06718 4 2PY 0.12228 -0.04147 0.11831 -0.12194 0.04900 5 2PZ 0.17881 -0.14140 0.17384 -0.17346 0.11723 6 3S -0.03994 -0.04260 -0.01896 0.13171 0.21396 7 3PX -0.05568 0.04299 -0.03752 -0.00839 0.00200 8 3PY 0.09175 -0.02412 0.09082 -0.19095 0.14886 9 3PZ 0.12183 -0.09180 0.13507 -0.16928 0.16435 10 4XX 0.00331 -0.00491 0.00480 0.00228 -0.00778 11 4YY 0.00261 0.00844 -0.00985 -0.01125 0.01189 12 4ZZ -0.00461 -0.00317 0.00628 0.00517 -0.00841 13 4XY 0.00732 0.00509 -0.00718 -0.01044 0.00848 14 4XZ -0.00733 0.00426 -0.00360 -0.00680 0.00548 15 4YZ 0.00052 0.00751 -0.00885 -0.00852 0.01127 16 2 C 1S -0.00579 0.01036 0.00721 0.00824 0.02035 17 2S 0.00828 -0.02633 -0.02186 -0.00911 -0.04165 18 2PX 0.14614 0.07672 -0.05566 -0.09479 0.08052 19 2PY 0.07458 0.01132 -0.10522 -0.09380 0.02110 20 2PZ 0.18218 0.13740 -0.17382 -0.17355 0.11747 21 3S 0.03909 -0.04364 -0.01857 -0.13177 -0.21398 22 3PX 0.08654 0.04688 -0.06838 -0.06229 0.05287 23 3PY 0.06501 0.00530 -0.07099 -0.18079 0.13935 24 3PZ 0.12396 0.08901 -0.13481 -0.16927 0.16480 25 4XX 0.00098 -0.00616 0.00708 -0.00664 0.01016 26 4YY -0.00680 0.00983 -0.01214 0.01562 -0.01427 27 4ZZ 0.00451 -0.00328 0.00629 -0.00517 0.00842 28 4XY 0.00565 0.00143 -0.00055 -0.00229 -0.00159 29 4XZ -0.00704 -0.00103 0.00008 -0.00318 0.00096 30 4YZ 0.00241 0.00848 -0.00954 0.01040 -0.01247 31 3 C 1S 0.01023 -0.00598 0.00720 -0.00824 0.00846 32 2S -0.02616 0.00876 -0.02178 0.00915 -0.02408 33 2PX 0.04147 0.12228 -0.11831 0.12194 -0.15035 34 2PY 0.06983 0.10715 -0.01331 0.05382 -0.08287 35 2PZ 0.14140 0.17881 -0.17384 0.17347 -0.20200 36 3S -0.04260 0.03994 -0.01896 0.13170 -0.10926 37 3PX 0.02412 0.09175 -0.09082 0.19096 -0.19904 38 3PY 0.04299 0.05568 -0.03752 -0.00839 -0.14671 39 3PZ 0.09180 0.12183 -0.13507 0.16928 -0.26354 40 4XX 0.00844 -0.00261 -0.00985 -0.01125 -0.00458 41 4YY -0.00491 -0.00331 0.00480 0.00228 -0.00792 42 4ZZ -0.00317 0.00461 0.00628 0.00517 0.01247 43 4XY -0.00509 0.00732 0.00718 0.01044 0.00827 44 4XZ 0.00751 -0.00052 -0.00885 -0.00852 -0.00336 45 4YZ -0.00426 -0.00733 0.00360 0.00680 -0.01055 46 4 C 1S 0.01036 0.00579 0.00721 0.00824 0.00856 47 2S -0.02633 -0.00828 -0.02185 -0.00911 -0.02435 48 2PX -0.01132 0.07458 0.10522 0.09380 0.10928 49 2PY 0.07673 -0.14614 -0.05566 -0.09479 -0.13202 50 2PZ -0.13739 0.18218 0.17382 0.17355 0.20192 51 3S -0.04365 -0.03910 -0.01857 -0.13176 -0.10975 52 3PX -0.00530 0.06501 0.07099 0.18079 0.13121 53 3PY 0.04688 -0.08654 -0.06838 -0.06229 -0.20967 54 3PZ -0.08901 0.12396 0.13481 0.16927 0.26322 55 4XX 0.00983 0.00680 -0.01214 0.01562 -0.00994 56 4YY -0.00616 -0.00098 0.00708 -0.00664 -0.00255 57 4ZZ -0.00328 -0.00451 0.00629 -0.00517 0.01246 58 4XY -0.00143 0.00565 0.00055 0.00229 -0.00734 59 4XZ 0.00848 -0.00241 -0.00954 0.01040 0.00075 60 4YZ 0.00103 -0.00704 -0.00008 0.00318 0.01107 61 5 C 1S -0.00598 -0.01023 0.00720 -0.00824 0.02034 62 2S 0.00876 0.02616 -0.02178 0.00915 -0.04160 63 2PX -0.10714 0.06983 0.01331 -0.05382 -0.06717 64 2PY 0.12228 -0.04146 -0.11831 0.12194 0.04900 65 2PZ -0.17881 0.14140 0.17385 -0.17347 -0.11722 66 3S 0.03994 0.04260 -0.01896 0.13171 -0.21395 67 3PX -0.05568 0.04299 0.03752 0.00839 0.00201 68 3PY 0.09175 -0.02411 -0.09082 0.19095 0.14886 69 3PZ -0.12183 0.09180 0.13507 -0.16929 -0.16435 70 4XX -0.00331 0.00491 0.00480 0.00228 0.00778 71 4YY -0.00261 -0.00844 -0.00985 -0.01125 -0.01189 72 4ZZ 0.00461 0.00317 0.00628 0.00517 0.00841 73 4XY -0.00732 -0.00509 -0.00718 -0.01044 -0.00848 74 4XZ -0.00733 0.00426 0.00360 0.00680 0.00548 75 4YZ 0.00052 0.00751 0.00885 0.00852 0.01127 76 6 C 1S 0.00579 -0.01036 0.00721 0.00824 -0.02035 77 2S -0.00828 0.02633 -0.02186 -0.00911 0.04165 78 2PX 0.14613 0.07673 0.05566 0.09479 0.08053 79 2PY 0.07458 0.01132 0.10522 0.09380 0.02110 80 2PZ -0.18218 -0.13740 -0.17381 -0.17355 -0.11748 81 3S -0.03910 0.04364 -0.01857 -0.13177 0.21398 82 3PX 0.08654 0.04688 0.06838 0.06228 0.05287 83 3PY 0.06501 0.00530 0.07099 0.18079 0.13935 84 3PZ -0.12396 -0.08901 -0.13480 -0.16927 -0.16480 85 4XX -0.00098 0.00616 0.00708 -0.00664 -0.01016 86 4YY 0.00680 -0.00983 -0.01214 0.01562 0.01427 87 4ZZ -0.00451 0.00328 0.00629 -0.00517 -0.00842 88 4XY -0.00565 -0.00143 -0.00055 -0.00229 0.00159 89 4XZ -0.00704 -0.00103 -0.00008 0.00318 0.00096 90 4YZ 0.00241 0.00848 0.00954 -0.01040 -0.01247 91 7 C 1S -0.01023 0.00598 0.00720 -0.00824 -0.00846 92 2S 0.02616 -0.00876 -0.02178 0.00915 0.02408 93 2PX 0.04147 0.12228 0.11832 -0.12194 -0.15035 94 2PY 0.06983 0.10715 0.01331 -0.05383 -0.08287 95 2PZ -0.14140 -0.17881 -0.17384 0.17346 0.20200 96 3S 0.04260 -0.03994 -0.01896 0.13170 0.10926 97 3PX 0.02412 0.09175 0.09082 -0.19095 -0.19904 98 3PY 0.04299 0.05568 0.03753 0.00839 -0.14672 99 3PZ -0.09180 -0.12183 -0.13507 0.16928 0.26354 100 4XX -0.00844 0.00261 -0.00985 -0.01125 0.00458 101 4YY 0.00491 0.00331 0.00480 0.00228 0.00792 102 4ZZ 0.00317 -0.00461 0.00628 0.00517 -0.01247 103 4XY 0.00509 -0.00732 0.00718 0.01044 -0.00827 104 4XZ 0.00751 -0.00051 0.00885 0.00852 -0.00336 105 4YZ -0.00426 -0.00733 -0.00360 -0.00680 -0.01055 106 8 C 1S -0.01036 -0.00579 0.00721 0.00824 -0.00856 107 2S 0.02633 0.00828 -0.02185 -0.00911 0.02435 108 2PX -0.01132 0.07458 -0.10522 -0.09380 0.10928 109 2PY 0.07673 -0.14614 0.05566 0.09479 -0.13202 110 2PZ 0.13739 -0.18218 0.17381 0.17354 -0.20192 111 3S 0.04364 0.03910 -0.01857 -0.13176 0.10974 112 3PX -0.00530 0.06501 -0.07099 -0.18079 0.13121 113 3PY 0.04688 -0.08654 0.06838 0.06229 -0.20967 114 3PZ 0.08901 -0.12396 0.13480 0.16927 -0.26322 115 4XX -0.00983 -0.00680 -0.01214 0.01562 0.00994 116 4YY 0.00616 0.00098 0.00708 -0.00664 0.00255 117 4ZZ 0.00328 0.00451 0.00629 -0.00517 -0.01246 118 4XY 0.00143 -0.00565 0.00055 0.00229 0.00734 119 4XZ 0.00848 -0.00241 0.00954 -0.01040 0.00075 120 4YZ 0.00103 -0.00704 0.00008 -0.00318 0.01107 121 9 H 1S -0.04644 -0.02043 0.03324 0.02415 -0.04225 122 2S -0.04798 -0.01752 0.05909 0.02963 -0.19079 123 10 H 1S 0.04587 -0.02156 0.03332 -0.02417 0.04228 124 2S 0.04741 -0.01872 0.05930 -0.02975 0.19100 125 11 H 1S -0.02042 0.04644 0.03323 0.02415 0.03990 126 2S -0.01752 0.04798 0.05909 0.02964 0.18564 127 12 H 1S -0.02156 -0.04587 0.03332 -0.02417 0.04004 128 2S -0.01872 -0.04742 0.05930 -0.02975 0.18633 129 13 H 1S 0.04644 0.02043 0.03323 0.02415 0.04226 130 2S 0.04798 0.01752 0.05909 0.02963 0.19079 131 14 H 1S -0.04587 0.02156 0.03333 -0.02417 -0.04228 132 2S -0.04741 0.01872 0.05930 -0.02975 -0.19100 133 15 H 1S 0.02042 -0.04644 0.03323 0.02415 -0.03990 134 2S 0.01752 -0.04798 0.05908 0.02964 -0.18563 135 16 H 1S 0.02156 0.04587 0.03332 -0.02417 -0.04004 136 2S 0.01872 0.04742 0.05930 -0.02975 -0.18633 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.03450 0.09702 0.09912 0.13085 0.13085 1 1 C 1S 0.00846 0.03325 0.01499 0.03616 0.00278 2 2S -0.02408 -0.06354 -0.02481 -0.04408 0.00837 3 2PX -0.08287 -0.08432 0.11330 -0.13402 -0.07139 4 2PY 0.15035 0.02194 -0.08921 0.01871 0.07342 5 2PZ 0.20200 -0.07456 -0.18323 -0.14017 -0.01606 6 3S -0.10927 -0.43474 -0.27117 -0.68550 -0.15585 7 3PX -0.14671 -0.20726 0.24500 -0.26143 -0.22542 8 3PY 0.19905 0.04290 -0.06449 0.07885 0.06116 9 3PZ 0.26354 -0.18506 -0.29356 -0.37213 0.06217 10 4XX -0.00792 0.00660 0.01346 0.00727 0.00545 11 4YY -0.00458 0.00142 -0.00046 0.00088 -0.00399 12 4ZZ 0.01247 -0.00185 -0.00971 -0.00212 -0.00069 13 4XY -0.00827 -0.01165 0.00670 -0.00736 0.00350 14 4XZ 0.01055 0.00630 -0.01334 0.00319 0.00653 15 4YZ -0.00336 0.00348 0.00105 0.00482 0.00593 16 2 C 1S 0.00856 0.03328 0.01487 0.03507 -0.00905 17 2S -0.02435 -0.06357 -0.02468 -0.04479 -0.00058 18 2PX -0.13202 -0.08656 0.13808 -0.11322 0.11505 19 2PY -0.10928 0.01067 0.04094 0.03881 0.03576 20 2PZ -0.20192 0.07441 0.18355 0.13505 -0.04028 21 3S -0.10975 -0.43523 -0.26933 -0.64697 0.27381 22 3PX -0.20967 -0.20846 0.25151 -0.22709 0.27612 23 3PY -0.13121 0.03586 -0.03079 0.01770 -0.02952 24 3PZ -0.26322 0.18497 0.29416 0.37713 -0.00369 25 4XX -0.00255 0.01280 0.00761 0.01023 -0.00395 26 4YY -0.00994 -0.00476 0.00534 -0.00247 0.00107 27 4ZZ 0.01246 -0.00186 -0.00969 -0.00197 0.00107 28 4XY 0.00734 0.00644 -0.01038 0.00390 0.00569 29 4XZ -0.01107 -0.00457 0.01282 -0.00047 0.00404 30 4YZ 0.00075 0.00556 -0.00390 0.00420 -0.00878 31 3 C 1S 0.02034 0.03325 -0.01501 0.00278 -0.03616 32 2S -0.04160 -0.06352 0.02485 0.00838 0.04408 33 2PX 0.04900 -0.02199 -0.08919 -0.07342 0.01871 34 2PY 0.06717 -0.08440 -0.11325 -0.07139 0.13402 35 2PZ 0.11722 0.07444 -0.18328 0.01606 -0.14017 36 3S -0.21397 -0.43457 0.27145 -0.15584 0.68550 37 3PX 0.14886 -0.04294 -0.06446 -0.06115 0.07885 38 3PY -0.00200 -0.20742 -0.24487 -0.22541 0.26143 39 3PZ 0.16435 0.18488 -0.29368 -0.06217 -0.37213 40 4XX -0.01189 0.00142 0.00046 -0.00399 -0.00088 41 4YY 0.00778 0.00659 -0.01346 0.00545 -0.00727 42 4ZZ 0.00841 -0.00184 0.00971 -0.00069 0.00212 43 4XY 0.00848 0.01165 0.00669 -0.00350 -0.00736 44 4XZ -0.01127 0.00348 -0.00105 0.00593 -0.00482 45 4YZ 0.00548 -0.00630 -0.01334 -0.00653 0.00319 46 4 C 1S -0.02035 0.03327 -0.01489 -0.00905 -0.03507 47 2S 0.04165 -0.06355 0.02472 -0.00058 0.04479 48 2PX 0.02110 -0.01065 0.04094 -0.03576 0.03880 49 2PY -0.08052 -0.08665 -0.13803 0.11505 0.11322 50 2PZ 0.11747 -0.07429 0.18359 0.04028 0.13505 51 3S 0.21400 -0.43507 0.26961 0.27380 0.64697 52 3PX 0.13935 -0.03588 -0.03077 0.02952 0.01771 53 3PY -0.05287 -0.20861 -0.25138 0.27611 0.22709 54 3PZ 0.16480 -0.18479 0.29428 0.00369 0.37713 55 4XX 0.01427 -0.00477 -0.00533 0.00107 0.00247 56 4YY -0.01016 0.01280 -0.00762 -0.00395 -0.01023 57 4ZZ -0.00842 -0.00185 0.00969 0.00107 0.00197 58 4XY -0.00159 -0.00645 -0.01038 -0.00569 0.00390 59 4XZ 0.01247 0.00557 0.00390 -0.00878 -0.00420 60 4YZ 0.00096 0.00457 0.01282 -0.00404 -0.00047 61 5 C 1S -0.00846 0.03326 0.01499 -0.03616 -0.00278 62 2S 0.02408 -0.06354 -0.02481 0.04408 -0.00837 63 2PX -0.08287 0.08433 -0.11330 -0.13402 -0.07139 64 2PY 0.15035 -0.02194 0.08921 0.01871 0.07342 65 2PZ -0.20200 -0.07456 -0.18324 0.14017 0.01606 66 3S 0.10926 -0.43474 -0.27119 0.68550 0.15584 67 3PX -0.14671 0.20727 -0.24499 -0.26143 -0.22541 68 3PY 0.19904 -0.04290 0.06449 0.07886 0.06115 69 3PZ -0.26354 -0.18507 -0.29357 0.37213 -0.06218 70 4XX 0.00792 0.00660 0.01346 -0.00727 -0.00545 71 4YY 0.00458 0.00142 -0.00046 -0.00088 0.00399 72 4ZZ -0.01247 -0.00185 -0.00971 0.00212 0.00069 73 4XY 0.00827 -0.01165 0.00670 0.00736 -0.00350 74 4XZ 0.01055 -0.00630 0.01334 0.00319 0.00653 75 4YZ -0.00336 -0.00348 -0.00105 0.00482 0.00593 76 6 C 1S -0.00856 0.03328 0.01486 -0.03507 0.00905 77 2S 0.02435 -0.06357 -0.02468 0.04479 0.00058 78 2PX -0.13202 0.08657 -0.13808 -0.11322 0.11506 79 2PY -0.10928 -0.01067 -0.04093 0.03880 0.03576 80 2PZ 0.20192 0.07441 0.18355 -0.13505 0.04028 81 3S 0.10975 -0.43523 -0.26933 0.64696 -0.27381 82 3PX -0.20967 0.20846 -0.25151 -0.22709 0.27612 83 3PY -0.13121 -0.03586 0.03079 0.01771 -0.02952 84 3PZ 0.26323 0.18497 0.29416 -0.37712 0.00369 85 4XX 0.00255 0.01280 0.00761 -0.01023 0.00395 86 4YY 0.00994 -0.00476 0.00534 0.00247 -0.00107 87 4ZZ -0.01246 -0.00186 -0.00969 0.00197 -0.00107 88 4XY -0.00734 0.00644 -0.01038 -0.00390 -0.00569 89 4XZ -0.01107 0.00457 -0.01282 -0.00047 0.00404 90 4YZ 0.00075 -0.00556 0.00390 0.00420 -0.00878 91 7 C 1S -0.02034 0.03325 -0.01501 -0.00278 0.03616 92 2S 0.04160 -0.06352 0.02485 -0.00838 -0.04408 93 2PX 0.04900 0.02199 0.08919 -0.07342 0.01871 94 2PY 0.06718 0.08439 0.11325 -0.07139 0.13402 95 2PZ -0.11722 0.07444 -0.18328 -0.01606 0.14017 96 3S 0.21397 -0.43457 0.27146 0.15583 -0.68551 97 3PX 0.14887 0.04294 0.06446 -0.06116 0.07886 98 3PY -0.00201 0.20741 0.24486 -0.22540 0.26142 99 3PZ -0.16435 0.18488 -0.29368 0.06217 0.37213 100 4XX 0.01189 0.00142 0.00046 0.00399 0.00088 101 4YY -0.00778 0.00659 -0.01346 -0.00545 0.00727 102 4ZZ -0.00841 -0.00184 0.00971 0.00069 -0.00212 103 4XY -0.00848 0.01165 0.00669 0.00350 0.00736 104 4XZ -0.01127 -0.00348 0.00105 0.00593 -0.00482 105 4YZ 0.00548 0.00630 0.01334 -0.00653 0.00319 106 8 C 1S 0.02035 0.03327 -0.01489 0.00905 0.03507 107 2S -0.04165 -0.06355 0.02472 0.00058 -0.04479 108 2PX 0.02110 0.01065 -0.04094 -0.03577 0.03881 109 2PY -0.08053 0.08665 0.13803 0.11506 0.11321 110 2PZ -0.11747 -0.07429 0.18359 -0.04028 -0.13505 111 3S -0.21400 -0.43506 0.26961 -0.27380 -0.64698 112 3PX 0.13936 0.03588 0.03077 0.02951 0.01771 113 3PY -0.05288 0.20861 0.25138 0.27612 0.22708 114 3PZ -0.16480 -0.18479 0.29427 -0.00370 -0.37713 115 4XX -0.01427 -0.00477 -0.00533 -0.00107 -0.00247 116 4YY 0.01016 0.01280 -0.00762 0.00395 0.01023 117 4ZZ 0.00842 -0.00185 0.00969 -0.00107 -0.00197 118 4XY 0.00159 -0.00645 -0.01038 0.00569 -0.00390 119 4XZ 0.01247 -0.00557 -0.00390 -0.00878 -0.00420 120 4YZ 0.00096 -0.00457 -0.01282 -0.00404 -0.00047 121 9 H 1S 0.03990 0.04118 -0.03146 0.03542 0.00916 122 2S 0.18564 0.63592 -0.06291 0.89906 0.30169 123 10 H 1S 0.04003 0.04117 -0.03145 0.03322 -0.01523 124 2S 0.18633 0.63595 -0.06327 0.83172 -0.45450 125 11 H 1S 0.04226 0.04120 0.03144 0.00916 -0.03542 126 2S 0.19079 0.63596 0.06251 0.30168 -0.89906 127 12 H 1S -0.04228 0.04119 0.03142 -0.01523 -0.03322 128 2S -0.19100 0.63600 0.06287 -0.45448 -0.83172 129 13 H 1S -0.03990 0.04118 -0.03146 -0.03542 -0.00916 130 2S -0.18564 0.63593 -0.06290 -0.89906 -0.30168 131 14 H 1S -0.04003 0.04117 -0.03145 -0.03322 0.01523 132 2S -0.18633 0.63595 -0.06327 -0.83172 0.45450 133 15 H 1S -0.04226 0.04120 0.03144 -0.00916 0.03542 134 2S -0.19080 0.63596 0.06251 -0.30168 0.89906 135 16 H 1S 0.04228 0.04119 0.03142 0.01523 0.03322 136 2S 0.19100 0.63599 0.06287 0.45450 0.83172 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.15782 0.18900 0.18900 0.18961 0.19348 1 1 C 1S -0.02495 0.03397 0.07343 -0.05479 0.03066 2 2S 0.01638 -0.05621 -0.10469 0.11988 -0.03592 3 2PX 0.12770 -0.02896 -0.10963 0.05373 -0.10096 4 2PY -0.05634 0.07469 -0.02378 0.00541 0.07753 5 2PZ 0.07176 0.00326 -0.02002 0.03614 -0.07891 6 3S 0.59195 -0.55948 -1.16310 0.36004 -0.78246 7 3PX 0.37552 -0.06401 -0.42903 0.51746 -0.24281 8 3PY -0.08264 0.30641 0.14257 -0.44506 0.30441 9 3PZ 0.11961 -0.10681 -0.11250 0.34867 -0.36055 10 4XX -0.00670 0.00599 -0.00391 -0.00452 -0.00482 11 4YY 0.00723 -0.00433 0.01314 -0.00890 0.00365 12 4ZZ -0.00607 0.00182 0.00416 -0.00032 0.00090 13 4XY -0.00211 0.00173 0.00908 -0.00860 0.00001 14 4XZ -0.00294 -0.00172 -0.00012 -0.00102 -0.00441 15 4YZ -0.00214 0.00426 -0.00511 0.00727 0.00119 16 2 C 1S 0.02498 0.02876 -0.07560 0.05482 0.03068 17 2S -0.01643 -0.04872 0.10828 -0.11992 -0.03598 18 2PX -0.13948 -0.04782 0.09674 -0.04798 -0.12238 19 2PY -0.00536 -0.06299 -0.05830 0.02469 -0.03482 20 2PZ 0.07178 -0.00476 -0.01994 0.03616 0.07874 21 3S -0.59249 -0.47752 1.19864 -0.36084 -0.78229 22 3PX -0.37960 -0.13955 0.46225 -0.64546 -0.33762 23 3PY 0.06125 -0.26295 -0.00778 -0.22359 -0.19349 24 3PZ 0.11965 0.09828 -0.12001 0.34864 0.36035 25 4XX 0.00357 0.00403 0.00671 0.00001 -0.00369 26 4YY -0.00410 -0.00302 -0.01607 0.01342 0.00251 27 4ZZ 0.00605 0.00151 -0.00426 0.00031 0.00090 28 4XY -0.00705 -0.00532 0.00025 -0.00453 0.00335 29 4XZ -0.00194 0.00329 0.00155 -0.00362 0.00454 30 4YZ 0.00307 0.00367 0.00456 -0.00638 -0.00053 31 3 C 1S 0.02495 -0.07338 0.03395 -0.05487 -0.03066 32 2S -0.01638 0.10458 -0.05617 0.12000 0.03591 33 2PX -0.05634 -0.02377 -0.07469 -0.00540 0.07753 34 2PY -0.12770 0.10958 -0.02895 0.05384 0.10095 35 2PZ 0.07176 -0.01998 -0.00327 -0.03616 -0.07891 36 3S -0.59197 1.16278 -0.55936 0.36133 0.78240 37 3PX -0.08265 0.14219 -0.30624 0.44532 0.30438 38 3PY -0.37552 0.42857 -0.06381 0.51788 0.24279 39 3PZ 0.11962 -0.11219 0.10669 -0.34882 -0.36054 40 4XX -0.00723 -0.01313 -0.00434 -0.00892 -0.00365 41 4YY 0.00670 0.00391 0.00599 -0.00452 0.00482 42 4ZZ 0.00607 -0.00416 0.00182 -0.00032 -0.00090 43 4XY -0.00211 0.00908 -0.00173 0.00861 0.00000 44 4XZ 0.00214 0.00510 0.00427 0.00727 -0.00119 45 4YZ -0.00294 -0.00012 0.00173 0.00102 -0.00441 46 4 C 1S -0.02498 0.07555 0.02878 0.05487 -0.03068 47 2S 0.01643 -0.10817 -0.04877 -0.12000 0.03598 48 2PX -0.00536 -0.05828 0.06298 -0.02477 -0.03482 49 2PY 0.13948 -0.09669 -0.04784 -0.04804 0.12238 50 2PZ 0.07178 -0.01991 0.00473 -0.03618 0.07875 51 3S 0.59249 -1.19830 -0.47769 -0.36171 0.78229 52 3PX 0.06124 -0.00797 0.26304 0.22347 -0.19348 53 3PY 0.37960 -0.46167 -0.13983 -0.64581 0.33764 54 3PZ 0.11965 -0.11970 -0.09843 -0.34869 0.36035 55 4XX 0.00410 0.01605 -0.00302 0.01343 -0.00251 56 4YY -0.00357 -0.00671 0.00403 0.00001 0.00369 57 4ZZ -0.00605 0.00426 0.00151 0.00031 -0.00090 58 4XY -0.00705 0.00025 0.00532 0.00453 0.00335 59 4XZ -0.00307 -0.00456 0.00367 -0.00639 0.00053 60 4YZ -0.00194 0.00155 -0.00329 0.00362 0.00454 61 5 C 1S -0.02495 -0.03390 -0.07340 -0.05487 0.03066 62 2S 0.01638 0.05606 0.10463 0.12001 -0.03591 63 2PX -0.12770 -0.02890 -0.10961 -0.05382 0.10095 64 2PY 0.05634 0.07470 -0.02377 -0.00532 -0.07753 65 2PZ 0.07176 -0.00331 0.02000 0.03615 -0.07891 66 3S 0.59197 0.55904 1.16296 0.36135 -0.78237 67 3PX -0.37553 -0.06334 -0.42878 -0.51776 0.24279 68 3PY 0.08264 0.30583 0.14237 0.44554 -0.30439 69 3PZ 0.11961 0.10636 0.11234 0.34886 -0.36054 70 4XX -0.00670 -0.00598 0.00391 -0.00453 -0.00482 71 4YY 0.00723 0.00435 -0.01313 -0.00891 0.00365 72 4ZZ -0.00607 -0.00182 -0.00416 -0.00032 0.00090 73 4XY -0.00211 -0.00172 -0.00908 -0.00861 0.00000 74 4XZ 0.00294 -0.00173 -0.00012 0.00102 0.00441 75 4YZ 0.00214 0.00427 -0.00510 -0.00726 -0.00119 76 6 C 1S 0.02498 -0.02883 0.07557 0.05482 0.03068 77 2S -0.01643 0.04888 -0.10822 -0.11991 -0.03598 78 2PX 0.13947 -0.04789 0.09671 0.04796 0.12238 79 2PY 0.00536 -0.06296 -0.05829 -0.02480 0.03482 80 2PZ 0.07178 0.00470 0.01992 0.03618 0.07874 81 3S -0.59247 0.47801 -1.19842 -0.36081 -0.78234 82 3PX 0.37960 -0.14041 0.46192 0.64551 0.33764 83 3PY -0.06126 -0.26325 -0.00790 0.22324 0.19348 84 3PZ 0.11964 -0.09875 0.11982 0.34857 0.36035 85 4XX 0.00357 -0.00403 -0.00671 0.00001 -0.00369 86 4YY -0.00410 0.00301 0.01606 0.01343 0.00251 87 4ZZ 0.00605 -0.00151 0.00426 0.00031 0.00091 88 4XY -0.00705 0.00532 -0.00025 -0.00452 0.00335 89 4XZ 0.00194 0.00328 0.00155 0.00362 -0.00454 90 4YZ -0.00307 0.00366 0.00456 0.00639 0.00053 91 7 C 1S 0.02495 0.07345 -0.03392 -0.05479 -0.03066 92 2S -0.01638 -0.10474 0.05611 0.11989 0.03591 93 2PX 0.05634 -0.02377 -0.07469 0.00533 -0.07753 94 2PY 0.12770 0.10966 -0.02891 -0.05371 -0.10095 95 2PZ 0.07176 0.02003 0.00330 -0.03613 -0.07891 96 3S -0.59199 -1.16327 0.55914 0.36009 0.78241 97 3PX 0.08266 0.14277 -0.30599 -0.44528 -0.30440 98 3PY 0.37552 0.42924 -0.06354 -0.51735 -0.24278 99 3PZ 0.11962 0.11265 -0.10649 -0.34873 -0.36054 100 4XX -0.00723 0.01314 0.00434 -0.00890 -0.00365 101 4YY 0.00670 -0.00391 -0.00599 -0.00453 0.00482 102 4ZZ 0.00607 0.00416 -0.00182 -0.00032 -0.00090 103 4XY -0.00211 -0.00909 0.00172 0.00860 0.00000 104 4XZ -0.00214 0.00511 0.00427 -0.00726 0.00119 105 4YZ 0.00294 -0.00012 0.00173 -0.00102 0.00441 106 8 C 1S -0.02498 -0.07562 -0.02880 0.05476 -0.03068 107 2S 0.01643 0.10833 0.04883 -0.11983 0.03599 108 2PX 0.00536 -0.05832 0.06297 0.02472 0.03482 109 2PY -0.13947 -0.09675 -0.04786 0.04789 -0.12238 110 2PZ 0.07178 0.01995 -0.00472 -0.03616 0.07875 111 3S 0.59250 1.19875 0.47783 -0.35991 0.78236 112 3PX -0.06124 -0.00769 0.26315 -0.22334 0.19350 113 3PY -0.37959 -0.46250 -0.14013 0.64513 -0.33765 114 3PZ 0.11965 0.12014 0.09859 -0.34850 0.36036 115 4XX 0.00410 -0.01607 0.00301 0.01341 -0.00251 116 4YY -0.00357 0.00671 -0.00403 0.00001 0.00369 117 4ZZ -0.00605 -0.00426 -0.00151 0.00030 -0.00090 118 4XY -0.00705 -0.00026 -0.00532 0.00453 0.00335 119 4XZ 0.00307 -0.00457 0.00367 0.00639 -0.00053 120 4YZ 0.00194 0.00155 -0.00328 -0.00362 -0.00454 121 9 H 1S -0.02594 0.02183 0.02225 -0.04253 0.00005 122 2S -0.75096 0.49462 0.98767 -0.93901 0.85089 123 10 H 1S 0.02596 0.02015 -0.02371 0.04256 0.00002 124 2S 0.75133 0.42384 -1.01987 0.93969 0.85044 125 11 H 1S 0.02594 -0.02221 0.02182 -0.04256 -0.00005 126 2S 0.75098 -0.98684 0.49427 -0.94011 -0.85083 127 12 H 1S -0.02596 0.02367 0.02017 0.04257 -0.00002 128 2S -0.75133 1.01903 0.42426 0.94042 -0.85045 129 13 H 1S -0.02594 -0.02178 -0.02223 -0.04257 0.00005 130 2S -0.75098 -0.49341 -0.98725 -0.94015 0.85082 131 14 H 1S 0.02596 -0.02021 0.02369 0.04254 0.00002 132 2S 0.75131 -0.42510 1.01936 0.93965 0.85047 133 15 H 1S 0.02594 0.02227 -0.02180 -0.04254 -0.00005 134 2S 0.75099 0.98808 -0.49376 -0.93906 -0.85084 135 16 H 1S -0.02596 -0.02373 -0.02019 0.04253 -0.00002 136 2S -0.75133 -1.02021 -0.42468 0.93887 -0.85051 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.22201 0.33256 0.33256 0.39486 0.40234 1 1 C 1S 0.04970 -0.06972 -0.00507 0.04350 -0.03808 2 2S -0.05761 0.08677 -0.01937 -0.06431 0.02735 3 2PX -0.05022 -0.10336 0.01978 0.09056 -0.04095 4 2PY -0.16363 0.16250 -0.01067 0.10396 -0.06350 5 2PZ 0.10888 -0.17664 0.04790 0.11091 -0.01614 6 3S -1.01991 1.66273 0.34544 -1.66783 2.09314 7 3PX -0.20901 -0.64487 0.45725 0.93155 -0.91151 8 3PY -0.56851 1.04041 0.36109 0.86011 -0.82594 9 3PZ 0.30077 -0.90627 0.09254 0.28541 -0.03256 10 4XX -0.01474 0.00312 0.02506 0.00711 0.00097 11 4YY 0.02064 -0.00893 -0.02884 -0.01391 0.00916 12 4ZZ 0.00419 0.00219 -0.00208 0.00283 -0.00416 13 4XY 0.00543 0.00180 0.00201 0.01800 -0.02510 14 4XZ -0.00955 -0.00473 0.00574 -0.00451 0.02964 15 4YZ -0.01610 0.00438 0.01655 0.01060 -0.00343 16 2 C 1S -0.04974 0.06205 0.03209 0.04348 -0.03985 17 2S 0.05768 -0.06368 -0.06173 -0.06413 0.02412 18 2PX -0.01400 0.12130 0.10056 0.04606 -0.02578 19 2PY -0.17063 0.09516 0.06112 -0.13015 0.09710 20 2PZ 0.10861 -0.12559 -0.13283 -0.11076 0.00822 21 3S 1.02094 -1.59615 -0.57375 -1.66754 2.18676 22 3PX -0.01650 0.68574 0.76312 0.55068 -0.66237 23 3PY -0.60502 0.88748 -0.05037 -1.14340 1.32664 24 3PZ 0.30036 -0.72421 -0.55107 -0.28373 -0.01863 25 4XX 0.01315 -0.00897 0.01394 -0.00639 0.01553 26 4YY -0.01906 0.01595 -0.01406 -0.00039 -0.00726 27 4ZZ -0.00420 -0.00078 -0.00297 0.00284 -0.00329 28 4XY -0.01000 0.01709 -0.01624 -0.02146 0.02198 29 4XZ -0.00298 -0.00557 -0.00249 0.00807 -0.02714 30 4YZ 0.01850 -0.01113 0.01373 0.00817 0.00554 31 3 C 1S -0.04970 0.00507 -0.06972 -0.04351 0.01580 32 2S 0.05761 0.01937 0.08677 0.06433 0.02560 33 2PX -0.16362 -0.01067 -0.16250 0.10398 -0.14500 34 2PY 0.05022 -0.01978 -0.10336 -0.09059 0.15320 35 2PZ 0.10889 0.04790 0.17664 0.11091 0.06338 36 3S 1.01992 -0.34546 1.66272 1.66817 -0.85942 37 3PX -0.56851 0.36109 -1.04039 0.86037 -1.39388 38 3PY 0.20899 -0.45724 -0.64488 -0.93184 1.59983 39 3PZ 0.30078 0.09252 0.90626 0.28538 0.40874 40 4XX -0.02064 0.02884 -0.00893 0.01391 0.00195 41 4YY 0.01474 -0.02506 0.00312 -0.00711 0.01303 42 4ZZ -0.00419 0.00208 0.00219 -0.00283 -0.00727 43 4XY 0.00543 0.00201 -0.00180 0.01800 -0.00114 44 4XZ 0.01610 -0.01655 0.00437 -0.01060 0.01192 45 4YZ -0.00955 0.00574 0.00473 -0.00451 -0.01741 46 4 C 1S 0.04974 -0.03209 0.06205 -0.04349 -0.01092 47 2S -0.05768 0.06173 -0.06368 0.06415 -0.02896 48 2PX -0.17063 0.06112 -0.09515 -0.13015 -0.18061 49 2PY 0.01399 -0.10056 0.12130 -0.04606 -0.08647 50 2PZ 0.10861 -0.13283 0.12559 -0.11076 0.06522 51 3S -1.02097 0.57374 -1.59618 1.66771 0.59283 52 3PX -0.60500 -0.05036 -0.88745 -1.14337 -1.73255 53 3PY 0.01651 -0.76311 0.68574 -0.55064 -0.89854 54 3PZ 0.30036 -0.55107 0.72422 -0.28379 0.41217 55 4XX 0.01906 0.01406 0.01595 0.00039 -0.00332 56 4YY -0.01315 -0.01394 -0.00897 0.00639 -0.01286 57 4ZZ 0.00420 0.00297 -0.00078 -0.00285 0.00776 58 4XY -0.01000 -0.01624 -0.01709 -0.02146 -0.00251 59 4XZ -0.01850 -0.01373 -0.01113 -0.00817 -0.01826 60 4YZ -0.00298 -0.00249 0.00557 0.00807 -0.01524 61 5 C 1S 0.04970 0.06972 0.00507 0.04351 0.03808 62 2S -0.05761 -0.08677 0.01937 -0.06430 -0.02735 63 2PX 0.05022 -0.10336 0.01978 -0.09060 -0.04095 64 2PY 0.16363 0.16250 -0.01066 -0.10399 -0.06350 65 2PZ 0.10889 0.17664 -0.04790 0.11090 0.01614 66 3S -1.01989 -1.66270 -0.34544 -1.66808 -2.09314 67 3PX 0.20901 -0.64487 0.45726 -0.93194 -0.91149 68 3PY 0.56852 1.04041 0.36111 -0.86042 -0.82591 69 3PZ 0.30078 0.90626 -0.09252 0.28533 0.03257 70 4XX -0.01474 -0.00312 -0.02506 0.00711 -0.00097 71 4YY 0.02064 0.00893 0.02884 -0.01391 -0.00916 72 4ZZ 0.00419 -0.00219 0.00208 0.00283 0.00416 73 4XY 0.00543 -0.00180 -0.00201 0.01800 0.02510 74 4XZ 0.00955 -0.00473 0.00574 0.00450 0.02964 75 4YZ 0.01610 0.00438 0.01655 -0.01060 -0.00342 76 6 C 1S -0.04974 -0.06205 -0.03209 0.04348 0.03985 77 2S 0.05768 0.06368 0.06173 -0.06413 -0.02412 78 2PX 0.01399 0.12130 0.10056 -0.04603 -0.02578 79 2PY 0.17063 0.09515 0.06112 0.13011 0.09711 80 2PZ 0.10860 0.12559 0.13283 -0.11077 -0.00822 81 3S 1.02097 1.59618 0.57377 -1.66739 -2.18673 82 3PX 0.01649 0.68575 0.76312 -0.55046 -0.66237 83 3PY 0.60501 0.88745 -0.05036 1.14303 1.32665 84 3PZ 0.30035 0.72421 0.55108 -0.28381 0.01865 85 4XX 0.01315 0.00897 -0.01394 -0.00639 -0.01553 86 4YY -0.01906 -0.01595 0.01406 -0.00039 0.00726 87 4ZZ -0.00420 0.00078 0.00297 0.00285 0.00329 88 4XY -0.01000 -0.01709 0.01624 -0.02146 -0.02198 89 4XZ 0.00298 -0.00557 -0.00249 -0.00807 -0.02714 90 4YZ -0.01850 -0.01113 0.01373 -0.00816 0.00554 91 7 C 1S -0.04970 -0.00507 0.06972 -0.04350 -0.01580 92 2S 0.05761 -0.01937 -0.08677 0.06432 -0.02560 93 2PX 0.16363 -0.01067 -0.16250 -0.10397 -0.14499 94 2PY -0.05022 -0.01978 -0.10336 0.09059 0.15320 95 2PZ 0.10889 -0.04790 -0.17664 0.11090 -0.06338 96 3S 1.01990 0.34543 -1.66270 1.66768 0.85946 97 3PX 0.56852 0.36110 -1.04039 -0.86019 -1.39385 98 3PY -0.20899 -0.45726 -0.64487 0.93163 1.59982 99 3PZ 0.30079 -0.09253 -0.90628 0.28537 -0.40872 100 4XX -0.02064 -0.02884 0.00893 0.01391 -0.00195 101 4YY 0.01474 0.02505 -0.00312 -0.00711 -0.01303 102 4ZZ -0.00419 -0.00208 -0.00219 -0.00283 0.00727 103 4XY 0.00543 -0.00201 0.00180 0.01800 0.00114 104 4XZ -0.01610 -0.01655 0.00437 0.01060 0.01192 105 4YZ 0.00955 0.00574 0.00473 0.00450 -0.01741 106 8 C 1S 0.04974 0.03209 -0.06205 -0.04348 0.01092 107 2S -0.05768 -0.06173 0.06368 0.06415 0.02896 108 2PX 0.17063 0.06112 -0.09515 0.13012 -0.18061 109 2PY -0.01399 -0.10056 0.12130 0.04605 -0.08647 110 2PZ 0.10861 0.13283 -0.12559 -0.11076 -0.06521 111 3S -1.02096 -0.57375 1.59616 1.66718 -0.59290 112 3PX 0.60501 -0.05037 -0.88745 1.14304 -1.73255 113 3PY -0.01651 -0.76311 0.68573 0.55047 -0.89855 114 3PZ 0.30037 0.55109 -0.72423 -0.28380 -0.41216 115 4XX 0.01906 -0.01406 -0.01595 0.00039 0.00333 116 4YY -0.01315 0.01394 0.00897 0.00639 0.01286 117 4ZZ 0.00420 -0.00297 0.00078 -0.00284 -0.00776 118 4XY -0.01000 0.01624 0.01709 -0.02145 0.00251 119 4XZ 0.01850 -0.01374 -0.01113 0.00817 -0.01826 120 4YZ 0.00298 -0.00249 0.00557 -0.00807 -0.01524 121 9 H 1S -0.04101 0.00007 0.05095 -0.05827 0.13862 122 2S 0.03175 0.77085 -0.26808 -0.17648 -0.02659 123 10 H 1S 0.04105 -0.02647 0.04345 -0.05820 0.13469 124 2S -0.03085 -0.51796 -0.63083 -0.17645 0.00665 125 11 H 1S 0.04101 -0.05095 0.00006 0.05828 0.02372 126 2S -0.03174 0.26808 0.77085 0.17652 -0.26137 127 12 H 1S -0.04105 -0.04345 -0.02647 0.05822 -0.04042 128 2S 0.03086 0.63083 -0.51795 0.17643 0.26174 129 13 H 1S -0.04101 -0.00006 -0.05095 -0.05827 -0.13862 130 2S 0.03173 -0.77086 0.26808 -0.17655 0.02659 131 14 H 1S 0.04105 0.02647 -0.04345 -0.05821 -0.13469 132 2S -0.03088 0.51795 0.63084 -0.17638 -0.00665 133 15 H 1S 0.04101 0.05095 -0.00006 0.05825 -0.02372 134 2S -0.03172 -0.26808 -0.77086 0.17653 0.26137 135 16 H 1S -0.04105 0.04345 0.02647 0.05818 0.04042 136 2S 0.03085 -0.63084 0.51795 0.17643 -0.26174 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.40234 0.45953 0.48921 0.50517 0.50989 1 1 C 1S 0.01581 0.00086 0.08303 0.00110 0.00145 2 2S 0.02560 0.28339 -0.10655 0.06872 -0.10527 3 2PX 0.15321 -0.23045 0.12815 -0.10250 -0.11015 4 2PY 0.14501 0.10193 -0.13895 0.20203 -0.23516 5 2PZ -0.06337 0.04592 0.10807 0.27883 0.12211 6 3S -0.85970 -0.26440 -2.05871 -0.15014 0.12553 7 3PX 1.59998 0.20044 1.22155 0.09678 0.23831 8 3PY 1.39397 0.01830 -0.83110 -0.18474 0.36181 9 3PZ -0.40869 -0.02189 0.77373 -0.17801 -0.09194 10 4XX 0.01303 0.02465 0.01146 0.02601 0.02513 11 4YY 0.00195 0.01115 0.00510 -0.00835 -0.04117 12 4ZZ -0.00727 0.01749 -0.00824 -0.00058 -0.01397 13 4XY 0.00115 0.02939 0.00270 -0.00279 0.00492 14 4XZ 0.01741 -0.01410 0.01416 -0.00228 0.00158 15 4YZ 0.01192 -0.01773 -0.01195 -0.00709 0.03179 16 2 C 1S -0.01092 0.00030 -0.08305 -0.00109 0.00113 17 2S -0.02897 0.28387 0.10479 -0.06858 -0.10469 18 2PX -0.08646 -0.25266 -0.16858 0.16930 -0.01648 19 2PY 0.18059 -0.01056 -0.08288 0.15024 0.25812 20 2PZ -0.06523 -0.04524 0.10926 0.27879 -0.12131 21 3S 0.59268 -0.24943 2.05992 0.14969 0.12932 22 3PX -0.89850 0.16942 -1.44438 -0.15753 0.08715 23 3PY 1.73242 -0.09522 -0.32101 -0.13638 -0.43659 24 3PZ -0.41219 0.02859 0.77136 -0.17804 0.09902 25 4XX -0.01286 0.00537 -0.00929 -0.02299 0.01317 26 4YY -0.00332 0.03028 -0.00763 0.00540 -0.02931 27 4ZZ 0.00776 0.01755 0.00827 0.00056 -0.01395 28 4XY 0.00251 -0.02670 0.00474 0.01151 -0.02979 29 4XZ 0.01525 0.00671 0.01748 0.00045 0.01037 30 4YZ -0.01826 -0.02169 0.00596 0.00742 0.03017 31 3 C 1S 0.03807 0.00087 0.08303 -0.00108 0.00145 32 2S -0.02734 0.28338 -0.10653 -0.06874 -0.10527 33 2PX -0.06349 -0.10194 0.13892 0.20206 0.23516 34 2PY 0.04094 -0.23044 0.12814 0.10252 -0.11015 35 2PZ -0.01613 -0.04593 -0.10811 0.27881 -0.12212 36 3S -2.09296 -0.26451 -2.05875 0.14985 0.12551 37 3PX -0.82584 -0.01834 0.83110 -0.18468 -0.36181 38 3PY 0.91139 0.20049 1.22159 -0.09657 0.23831 39 3PZ -0.03256 0.02187 -0.77370 -0.17810 0.09194 40 4XX -0.00916 0.01115 0.00510 0.00835 -0.04117 41 4YY -0.00097 0.02465 0.01146 -0.02600 0.02513 42 4ZZ 0.00416 0.01749 -0.00824 0.00058 -0.01397 43 4XY -0.02509 -0.02939 -0.00270 -0.00279 -0.00493 44 4XZ 0.00342 -0.01773 -0.01195 0.00709 0.03179 45 4YZ 0.02964 0.01410 -0.01417 -0.00228 -0.00158 46 4 C 1S 0.03985 0.00030 -0.08305 0.00108 0.00113 47 2S -0.02411 0.28386 0.10477 0.06860 -0.10469 48 2PX 0.09709 0.01057 0.08286 0.15024 -0.25813 49 2PY 0.02578 -0.25266 -0.16856 -0.16933 -0.01647 50 2PZ 0.00821 0.04525 -0.10931 0.27878 0.12130 51 3S -2.18656 -0.24950 2.05993 -0.14939 0.12929 52 3PX 1.32654 0.09528 0.32101 -0.13638 0.43662 53 3PY 0.66230 0.16944 -1.44439 0.15732 0.08716 54 3PZ -0.01866 -0.02858 -0.77134 -0.17813 -0.09901 55 4XX 0.00726 0.03028 -0.00763 -0.00540 -0.02931 56 4YY -0.01553 0.00537 -0.00929 0.02299 0.01317 57 4ZZ 0.00329 0.01755 0.00826 -0.00056 -0.01395 58 4XY 0.02198 0.02670 -0.00474 0.01151 0.02979 59 4XZ -0.00555 -0.02169 0.00596 -0.00742 0.03017 60 4YZ -0.02714 -0.00671 -0.01748 0.00045 -0.01037 61 5 C 1S -0.01580 0.00086 0.08303 0.00110 0.00145 62 2S -0.02561 0.28339 -0.10655 0.06872 -0.10527 63 2PX 0.15319 0.23045 -0.12815 0.10250 0.11015 64 2PY 0.14498 -0.10193 0.13895 -0.20204 0.23517 65 2PZ 0.06339 0.04592 0.10807 0.27883 0.12211 66 3S 0.85926 -0.26443 -2.05871 -0.15014 0.12554 67 3PX 1.59975 -0.20045 -1.22157 -0.09678 -0.23828 68 3PY 1.39376 -0.01829 0.83110 0.18474 -0.36179 69 3PZ 0.40876 -0.02188 0.77373 -0.17801 -0.09193 70 4XX -0.01303 0.02465 0.01146 0.02601 0.02513 71 4YY -0.00196 0.01115 0.00510 -0.00835 -0.04117 72 4ZZ 0.00727 0.01749 -0.00824 -0.00058 -0.01397 73 4XY -0.00114 0.02939 0.00269 -0.00279 0.00492 74 4XZ 0.01741 0.01410 -0.01416 0.00228 -0.00158 75 4YZ 0.01192 0.01773 0.01195 0.00709 -0.03179 76 6 C 1S 0.01093 0.00030 -0.08305 -0.00109 0.00113 77 2S 0.02896 0.28387 0.10479 -0.06858 -0.10469 78 2PX -0.08647 0.25266 0.16858 -0.16930 0.01647 79 2PY 0.18062 0.01056 0.08288 -0.15023 -0.25812 80 2PZ 0.06521 -0.04525 0.10926 0.27879 -0.12131 81 3S -0.59311 -0.24940 2.05992 0.14968 0.12930 82 3PX -0.89864 -0.16941 1.44437 0.15753 -0.08717 83 3PY 1.73270 0.09522 0.32101 0.13638 0.43662 84 3PZ 0.41213 0.02860 0.77136 -0.17804 0.09902 85 4XX 0.01286 0.00537 -0.00929 -0.02299 0.01317 86 4YY 0.00333 0.03028 -0.00763 0.00540 -0.02931 87 4ZZ -0.00776 0.01755 0.00827 0.00056 -0.01395 88 4XY -0.00251 -0.02670 0.00474 0.01151 -0.02979 89 4XZ 0.01524 -0.00671 -0.01748 -0.00045 -0.01037 90 4YZ -0.01826 0.02169 -0.00596 -0.00742 -0.03017 91 7 C 1S -0.03808 0.00087 0.08303 -0.00108 0.00145 92 2S 0.02736 0.28338 -0.10653 -0.06874 -0.10526 93 2PX -0.06351 0.10194 -0.13892 -0.20206 -0.23516 94 2PY 0.04096 0.23045 -0.12814 -0.10253 0.11015 95 2PZ 0.01616 -0.04594 -0.10812 0.27881 -0.12212 96 3S 2.09337 -0.26453 -2.05872 0.14985 0.12555 97 3PX -0.82606 0.01835 -0.83109 0.18468 0.36179 98 3PY 0.91163 -0.20051 -1.22158 0.09657 -0.23829 99 3PZ 0.03263 0.02187 -0.77371 -0.17809 0.09193 100 4XX 0.00917 0.01115 0.00510 0.00835 -0.04117 101 4YY 0.00097 0.02465 0.01146 -0.02600 0.02513 102 4ZZ -0.00416 0.01749 -0.00823 0.00058 -0.01397 103 4XY 0.02510 -0.02939 -0.00270 -0.00279 -0.00492 104 4XZ 0.00343 0.01773 0.01195 -0.00709 -0.03179 105 4YZ 0.02964 -0.01410 0.01417 0.00228 0.00158 106 8 C 1S -0.03986 0.00030 -0.08305 0.00108 0.00113 107 2S 0.02413 0.28386 0.10477 0.06860 -0.10469 108 2PX 0.09712 -0.01057 -0.08286 -0.15024 0.25812 109 2PY 0.02579 0.25266 0.16856 0.16933 0.01647 110 2PZ -0.00824 0.04526 -0.10931 0.27878 0.12130 111 3S 2.18697 -0.24951 2.05991 -0.14939 0.12933 112 3PX 1.32683 -0.09530 -0.32101 0.13638 -0.43660 113 3PY 0.66245 -0.16945 1.44438 -0.15732 -0.08715 114 3PZ 0.01858 -0.02858 -0.77135 -0.17813 -0.09901 115 4XX -0.00725 0.03028 -0.00763 -0.00540 -0.02931 116 4YY 0.01553 0.00537 -0.00929 0.02299 0.01317 117 4ZZ -0.00329 0.01755 0.00826 -0.00056 -0.01395 118 4XY -0.02198 0.02670 -0.00474 0.01151 0.02979 119 4XZ -0.00554 0.02169 -0.00597 0.00742 -0.03017 120 4YZ -0.02715 0.00671 0.01748 -0.00045 0.01037 121 9 H 1S 0.02372 -0.04661 0.09773 0.04326 0.02772 122 2S -0.26140 0.10975 -0.76014 -0.01881 -0.07095 123 10 H 1S -0.04043 -0.04716 -0.09785 -0.04329 0.02713 124 2S 0.26173 0.11517 0.76022 0.01877 -0.06778 125 11 H 1S -0.13862 -0.04661 0.09774 -0.04324 0.02772 126 2S 0.02660 0.10973 -0.76015 0.01869 -0.07094 127 12 H 1S -0.13469 -0.04716 -0.09786 0.04327 0.02712 128 2S -0.00663 0.11517 0.76021 -0.01866 -0.06778 129 13 H 1S -0.02373 -0.04661 0.09773 0.04326 0.02772 130 2S 0.26136 0.10974 -0.76015 -0.01881 -0.07094 131 14 H 1S 0.04042 -0.04716 -0.09785 -0.04329 0.02713 132 2S -0.26177 0.11518 0.76021 0.01877 -0.06779 133 15 H 1S 0.13863 -0.04661 0.09775 -0.04325 0.02772 134 2S -0.02656 0.10973 -0.76015 0.01870 -0.07094 135 16 H 1S 0.13470 -0.04716 -0.09786 0.04328 0.02713 136 2S 0.00668 0.11517 0.76021 -0.01866 -0.06778 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.56507 0.56509 0.56509 0.56571 0.57802 1 1 C 1S -0.02213 0.00523 0.03523 -0.00643 -0.03121 2 2S -0.14625 -0.19069 0.01776 -0.03970 0.11879 3 2PX 0.15930 0.17241 0.02214 -0.17412 0.01545 4 2PY 0.25713 0.11788 -0.41429 -0.10089 -0.12690 5 2PZ -0.09026 -0.08237 -0.05899 0.16542 -0.35149 6 3S -0.35343 0.05774 0.22067 0.94285 -0.12860 7 3PX -0.37221 -0.09984 0.23684 -1.86456 -0.21603 8 3PY -0.52443 -0.15289 0.66349 -2.23754 -0.05207 9 3PZ 0.24347 0.12303 -0.07048 0.92335 0.37219 10 4XX -0.02635 -0.00974 0.02138 -0.01373 -0.02700 11 4YY -0.04449 -0.00995 0.03133 0.00128 -0.02545 12 4ZZ 0.00814 0.00219 -0.00280 0.00696 0.02717 13 4XY -0.02610 -0.01750 0.02291 -0.00388 -0.02576 14 4XZ -0.01717 -0.00483 0.01457 -0.00229 -0.00439 15 4YZ 0.03057 -0.00047 -0.04338 -0.00506 0.01335 16 2 C 1S 0.02253 0.00552 -0.03498 0.00639 0.02955 17 2S 0.13125 -0.19956 -0.03060 0.03881 -0.13287 18 2PX -0.04384 0.13143 -0.16576 0.12516 -0.06936 19 2PY 0.28481 -0.17078 -0.38661 -0.15904 -0.09650 20 2PZ -0.08322 0.09443 -0.05455 0.16654 -0.36584 21 3S 0.35757 0.04580 -0.21535 -0.94206 0.15825 22 3PX 0.14929 -0.05265 0.02144 0.90975 0.18904 23 3PY -0.61078 0.18868 0.71449 -2.76358 -0.14016 24 3PZ 0.23305 -0.14074 -0.07821 0.92511 0.38295 25 4XX 0.01341 0.00002 -0.00920 0.00917 0.01114 26 4YY 0.05584 -0.02207 -0.04515 0.00308 0.03616 27 4ZZ -0.00800 0.00276 0.00296 -0.00692 -0.02763 28 4XY -0.01087 0.01290 0.01359 -0.00866 -0.01779 29 4XZ -0.02680 0.00459 0.02985 -0.00005 -0.00709 30 4YZ -0.02235 -0.00256 0.03495 0.00544 -0.00934 31 3 C 1S 0.02087 -0.03612 0.00444 -0.00627 -0.01995 32 2S 0.13897 -0.02352 -0.19574 -0.03825 -0.16682 33 2PX 0.23448 -0.42448 -0.12672 0.10294 0.15343 34 2PY -0.15236 -0.01567 0.17771 -0.17570 -0.18302 35 2PZ -0.08818 -0.05523 0.08532 -0.16634 -0.18891 36 3S 0.33720 -0.23573 0.04632 0.94572 0.36508 37 3PX -0.51110 0.68326 0.17359 2.23318 -0.12994 38 3PY 0.37527 -0.25094 -0.11484 -1.86121 0.16049 39 3PZ 0.24429 -0.07984 -0.13250 -0.92108 0.14243 40 4XX 0.04276 -0.03314 -0.01150 0.00167 -0.03819 41 4YY 0.02521 -0.02243 -0.01067 -0.01350 -0.02281 42 4ZZ -0.00800 0.00313 0.00248 0.00689 -0.00682 43 4XY -0.02453 0.02395 0.01841 0.00365 0.03327 44 4XZ -0.02869 0.04461 0.00060 -0.00531 0.02575 45 4YZ -0.01639 0.01527 0.00543 0.00214 0.01398 46 4 C 1S -0.02090 0.03588 0.00632 0.00621 -0.02219 47 2S -0.13713 0.03629 -0.19480 0.03780 -0.15678 48 2PX 0.27286 -0.39843 0.16085 0.16115 -0.22055 49 2PY 0.05414 0.16355 0.12995 0.12560 -0.10713 50 2PZ -0.08716 -0.05083 -0.09163 -0.16727 0.15955 51 3S -0.33794 0.23044 0.05732 -0.94511 0.35487 52 3PX -0.61195 0.73802 -0.16419 2.75872 0.17260 53 3PY -0.16007 -0.01564 -0.04641 0.90836 0.08601 54 3PZ 0.24282 -0.08753 0.13149 -0.92313 -0.11211 55 4XX -0.05468 0.04746 -0.02010 0.00263 -0.05870 56 4YY -0.01309 0.00974 0.00050 0.00906 -0.00613 57 4ZZ 0.00803 -0.00329 0.00247 -0.00685 -0.00457 58 4XY -0.01082 0.01404 -0.01250 0.00858 -0.01960 59 4XZ 0.02073 -0.03584 -0.00334 0.00562 0.01953 60 4YZ -0.02568 0.03095 -0.00365 -0.00016 -0.02291 61 5 C 1S -0.02224 -0.00352 -0.03537 -0.00643 0.03121 62 2S -0.13110 0.20140 -0.01867 -0.03930 -0.11878 63 2PX -0.14580 0.18376 0.02119 0.17446 0.01545 64 2PY -0.24469 0.13691 -0.41588 0.10123 -0.12691 65 2PZ -0.08409 0.08872 0.05847 0.16556 0.35149 66 3S -0.35545 -0.03245 -0.22275 0.94277 0.12860 67 3PX 0.36181 -0.13167 0.23961 1.86427 -0.21600 68 3PY 0.50673 -0.19684 0.66730 2.23705 -0.05204 69 3PZ 0.23282 -0.14311 0.07221 0.92308 -0.37218 70 4XX -0.02539 0.01175 -0.02155 -0.01370 0.02700 71 4YY -0.04340 0.01331 -0.03162 0.00132 0.02545 72 4ZZ 0.00793 -0.00282 0.00286 0.00696 -0.02717 73 4XY -0.02454 0.01945 -0.02308 -0.00384 0.02576 74 4XZ 0.01665 -0.00613 0.01468 0.00227 -0.00439 75 4YZ -0.03024 0.00185 -0.04357 0.00508 0.01335 76 6 C 1S 0.02181 -0.00724 0.03513 0.00637 -0.02955 77 2S 0.14593 0.18886 0.03150 0.03919 0.13288 78 2PX 0.05485 0.12789 -0.16548 -0.12487 -0.06936 79 2PY -0.29455 -0.14889 -0.38845 0.15881 -0.09649 80 2PZ -0.09057 -0.08810 0.05403 0.16635 0.36584 81 3S 0.35170 -0.07111 0.21746 -0.94223 -0.15825 82 3PX -0.15295 -0.03925 0.02028 -0.90985 0.18904 83 3PY 0.61859 0.13609 0.71906 2.76374 -0.14014 84 3PZ 0.24256 0.12068 0.07995 0.92535 -0.38294 85 4XX 0.01331 -0.00106 0.00928 0.00917 -0.01114 86 4YY 0.05707 0.01774 0.04551 0.00311 -0.03616 87 4ZZ -0.00817 -0.00213 -0.00301 -0.00692 0.02763 88 4XY -0.01174 -0.01202 -0.01366 -0.00868 0.01779 89 4XZ 0.02688 0.00253 0.03003 0.00005 -0.00709 90 4YZ 0.02187 -0.00424 0.03509 -0.00546 -0.00934 91 7 C 1S 0.02361 0.03443 -0.00430 -0.00620 0.01995 92 2S 0.13910 0.01294 0.19662 -0.03825 0.16683 93 2PX -0.26545 -0.40512 -0.12836 -0.10374 0.15343 94 2PY 0.14956 -0.02758 0.17872 0.17562 -0.18302 95 2PZ -0.08313 0.06212 -0.08591 -0.16619 0.18890 96 3S 0.35446 0.20734 -0.04389 0.94624 -0.36509 97 3PX 0.56092 0.64662 0.17657 -2.23185 -0.12994 98 3PY -0.39279 -0.22521 -0.11693 1.86076 0.16049 99 3PZ 0.24889 0.06278 0.13388 -0.92095 -0.14242 100 4XX 0.04510 0.02977 0.01178 0.00172 0.03819 101 4YY 0.02678 0.02046 0.01083 -0.01346 0.02281 102 4ZZ -0.00820 -0.00252 -0.00253 0.00689 0.00682 103 4XY -0.02617 -0.02201 -0.01857 0.00361 -0.03327 104 4XZ 0.03202 0.04227 0.00079 0.00539 0.02576 105 4YZ 0.01747 0.01397 0.00554 -0.00211 0.01398 106 8 C 1S -0.02355 -0.03418 -0.00646 0.00615 0.02219 107 2S -0.14077 -0.02572 0.19390 0.03769 0.15679 108 2PX -0.30357 -0.37602 0.15896 -0.16196 -0.22055 109 2PY -0.04229 0.16749 0.12961 -0.12530 -0.10713 110 2PZ -0.08359 0.05771 0.09104 -0.16717 -0.15955 111 3S -0.35413 -0.20205 -0.05975 -0.94561 -0.35491 112 3PX 0.66789 0.69445 -0.16066 -2.75723 0.17258 113 3PY 0.15878 -0.02605 -0.04557 -0.90842 0.08600 114 3PZ 0.24972 0.07049 -0.13010 -0.92293 0.11210 115 4XX -0.05828 -0.04313 0.01973 0.00254 0.05870 116 4YY -0.01379 -0.00873 -0.00059 0.00904 0.00613 117 4ZZ 0.00827 0.00268 -0.00242 -0.00684 0.00458 118 4XY -0.01194 -0.01319 0.01243 0.00855 0.01960 119 4XZ -0.02339 -0.03414 -0.00348 -0.00569 0.01953 120 4YZ 0.02799 0.02889 -0.00347 0.00023 -0.02291 121 9 H 1S -0.10816 -0.01037 0.11844 0.01186 -0.10462 122 2S -0.04458 -0.13539 -0.03372 0.04175 0.00039 123 10 H 1S 0.10715 -0.01187 -0.11928 -0.01323 0.09859 124 2S 0.03412 -0.14024 0.02471 -0.04137 -0.00809 125 11 H 1S 0.10260 -0.12281 -0.01415 0.01275 -0.07015 126 2S 0.04080 0.03202 -0.13682 0.04228 -0.08620 127 12 H 1S -0.10233 0.12364 -0.00812 -0.01409 -0.07780 128 2S -0.03964 -0.02305 -0.13900 -0.04159 -0.08600 129 13 H 1S -0.10628 0.01856 -0.11913 0.01192 0.10463 130 2S -0.03431 0.13833 0.03347 0.04201 -0.00039 131 14 H 1S 0.10698 0.00369 0.11996 -0.01323 -0.09858 132 2S 0.04491 0.13729 -0.02447 -0.04109 0.00809 133 15 H 1S 0.11160 0.11458 0.01484 0.01298 0.07016 134 2S 0.03734 -0.03509 0.13708 0.04219 0.08620 135 16 H 1S -0.11154 -0.11542 0.00742 -0.01433 0.07780 136 2S -0.03865 0.02613 0.13873 -0.04158 0.08600 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.57802 0.61761 0.62442 0.67537 0.67851 1 1 C 1S -0.01995 -0.01196 0.00646 0.03671 -0.01161 2 2S -0.16683 -0.24710 0.14261 0.04105 -0.03522 3 2PX -0.18302 -0.01863 0.03696 0.27098 0.02270 4 2PY -0.15344 0.13305 0.07608 0.20509 -0.15587 5 2PZ 0.18890 0.24224 0.21139 -0.12383 -0.27220 6 3S 0.36504 0.26708 -0.29352 0.08710 -0.18083 7 3PX 0.16056 0.02291 -0.17406 -0.39890 0.09701 8 3PY 0.13001 -0.21867 -0.12298 -0.19915 0.46516 9 3PZ -0.14245 -0.24732 -0.36753 0.18149 0.53425 10 4XX -0.02281 -0.03493 0.03975 0.05363 -0.01566 11 4YY -0.03819 -0.01704 0.01178 0.02405 -0.01212 12 4ZZ -0.00682 -0.00276 -0.01054 -0.01289 -0.00622 13 4XY -0.03327 -0.00615 -0.04203 0.05687 -0.01465 14 4XZ -0.01398 -0.03843 0.02785 0.00338 -0.02498 15 4YZ 0.02575 0.01499 -0.02403 -0.03469 0.00881 16 2 C 1S -0.02219 -0.01199 0.00636 0.03672 0.01289 17 2S -0.15679 -0.24711 0.14358 0.04113 -0.03630 18 2PX -0.10714 -0.06668 0.00649 0.17659 0.10132 19 2PY 0.22055 -0.11688 -0.08507 -0.29030 0.12850 20 2PZ -0.15956 -0.24245 -0.20969 0.12409 0.13505 21 3S 0.35490 0.26710 -0.29920 0.08723 0.07484 22 3PX 0.08599 0.10165 -0.11282 -0.29798 -0.08674 23 3PY -0.17254 0.20085 0.17207 0.33178 -0.11867 24 3PZ 0.11209 0.24483 0.36746 -0.18168 -0.20605 25 4XX -0.00613 -0.02897 0.06092 0.01598 -0.01198 26 4YY -0.05871 -0.02316 -0.00949 0.06171 0.00515 27 4ZZ -0.00457 -0.00268 -0.01047 -0.01287 0.01510 28 4XY 0.01960 0.01162 0.01959 -0.05314 -0.01502 29 4XZ 0.02291 0.04127 -0.03458 -0.01589 -0.03391 30 4YZ 0.01953 -0.00014 -0.01200 -0.03114 0.01922 31 3 C 1S 0.03121 -0.01196 0.00646 -0.03672 0.00804 32 2S -0.11879 -0.24710 0.14261 -0.04107 -0.06288 33 2PX -0.12690 -0.13304 -0.07609 0.20518 0.27556 34 2PY -0.01544 -0.01864 0.03696 -0.27096 0.06803 35 2PZ -0.35148 -0.24224 -0.21139 -0.12369 0.32043 36 3S 0.12858 0.26708 -0.29350 -0.08716 -0.02367 37 3PX -0.05209 0.21866 0.12300 -0.19939 -0.44211 38 3PY 0.21604 0.02292 -0.17407 0.39895 0.01664 39 3PZ 0.37219 0.24731 0.36756 0.18124 -0.56074 40 4XX 0.02545 -0.01704 0.01178 -0.02406 -0.01432 41 4YY 0.02700 -0.03493 0.03975 -0.05363 -0.01039 42 4ZZ -0.02717 -0.00276 -0.01054 0.01289 0.01400 43 4XY -0.02576 0.00615 0.04203 0.05687 -0.01173 44 4XZ -0.01335 0.01499 -0.02403 0.03470 0.01158 45 4YZ -0.00439 0.03843 -0.02785 0.00338 -0.02998 46 4 C 1S -0.02955 -0.01199 0.00636 -0.03671 -0.00583 47 2S 0.13287 -0.24711 0.14358 -0.04115 -0.06303 48 2PX -0.09649 0.11687 0.08507 -0.29037 -0.23592 49 2PY 0.06936 -0.06668 0.00649 -0.17653 0.15172 50 2PZ -0.36584 0.24244 0.20970 0.12398 -0.39710 51 3S -0.15824 0.26710 -0.29919 -0.08725 -0.16491 52 3PX -0.14019 -0.20084 -0.17209 0.33191 0.61707 53 3PY -0.18905 0.10165 -0.11283 0.29793 -0.14613 54 3PZ 0.38296 -0.24482 -0.36748 -0.18150 0.74406 55 4XX -0.03616 -0.02316 -0.00949 -0.06172 -0.02171 56 4YY -0.01114 -0.02897 0.06092 -0.01598 -0.01474 57 4ZZ 0.02763 -0.00268 -0.01047 0.01287 0.00177 58 4XY -0.01779 -0.01162 -0.01959 -0.05313 -0.00524 59 4XZ 0.00934 -0.00014 -0.01200 0.03115 0.01023 60 4YZ -0.00709 -0.04127 0.03458 -0.01588 -0.01060 61 5 C 1S 0.01995 -0.01196 0.00646 0.03672 0.01160 62 2S 0.16683 -0.24711 0.14262 0.04105 0.03520 63 2PX -0.18303 0.01863 -0.03696 -0.27098 0.02282 64 2PY -0.15344 -0.13305 -0.07609 -0.20510 -0.15578 65 2PZ -0.18891 0.24224 0.21139 -0.12377 0.27225 66 3S -0.36509 0.26708 -0.29351 0.08718 0.18080 67 3PX 0.16047 -0.02291 0.17407 0.39897 0.09681 68 3PY 0.12993 0.21867 0.12299 0.19930 0.46505 69 3PZ 0.14242 -0.24732 -0.36754 0.18137 -0.53434 70 4XX 0.02281 -0.03493 0.03975 0.05363 0.01564 71 4YY 0.03819 -0.01704 0.01178 0.02405 0.01211 72 4ZZ 0.00682 -0.00276 -0.01054 -0.01288 0.00623 73 4XY 0.03327 -0.00615 -0.04203 0.05688 0.01463 74 4XZ -0.01398 0.03843 -0.02785 -0.00340 -0.02498 75 4YZ 0.02575 -0.01499 0.02403 0.03469 0.00880 76 6 C 1S 0.02219 -0.01199 0.00637 0.03671 -0.01291 77 2S 0.15679 -0.24711 0.14358 0.04114 0.03628 78 2PX -0.10713 0.06668 -0.00649 -0.17657 0.10140 79 2PY 0.22054 0.11688 0.08507 0.29031 0.12837 80 2PZ 0.15955 -0.24244 -0.20970 0.12409 -0.13509 81 3S -0.35484 0.26709 -0.29920 0.08717 -0.07490 82 3PX 0.08603 -0.10165 0.11282 0.29795 -0.08687 83 3PY -0.17265 -0.20083 -0.17208 -0.33170 -0.11851 84 3PZ -0.11212 0.24482 0.36746 -0.18171 0.20610 85 4XX 0.00613 -0.02897 0.06092 0.01598 0.01197 86 4YY 0.05871 -0.02316 -0.00949 0.06171 -0.00518 87 4ZZ 0.00457 -0.00268 -0.01047 -0.01288 -0.01510 88 4XY -0.01960 0.01162 0.01959 -0.05313 0.01504 89 4XZ 0.02291 -0.04127 0.03458 0.01587 -0.03391 90 4YZ 0.01953 0.00014 0.01200 0.03115 0.01921 91 7 C 1S -0.03121 -0.01196 0.00646 -0.03672 -0.00803 92 2S 0.11879 -0.24710 0.14261 -0.04103 0.06289 93 2PX -0.12690 0.13305 0.07609 -0.20503 0.27566 94 2PY -0.01546 0.01864 -0.03695 0.27099 0.06791 95 2PZ 0.35148 -0.24224 -0.21140 -0.12389 -0.32038 96 3S -0.12864 0.26709 -0.29349 -0.08710 0.02373 97 3PX -0.05202 -0.21867 -0.12300 0.19909 -0.44220 98 3PY 0.21596 -0.02291 0.17407 -0.39891 0.01682 99 3PZ -0.37216 0.24731 0.36757 0.18158 0.56068 100 4XX -0.02545 -0.01704 0.01178 -0.02405 0.01433 101 4YY -0.02700 -0.03493 0.03975 -0.05363 0.01041 102 4ZZ 0.02717 -0.00276 -0.01054 0.01288 -0.01400 103 4XY 0.02576 0.00615 0.04203 0.05688 0.01170 104 4XZ -0.01335 -0.01499 0.02402 -0.03469 0.01160 105 4YZ -0.00439 -0.03843 0.02785 -0.00339 -0.02998 106 8 C 1S 0.02955 -0.01199 0.00636 -0.03671 0.00585 107 2S -0.13287 -0.24711 0.14357 -0.04111 0.06305 108 2PX -0.09648 -0.11687 -0.08506 0.29024 -0.23605 109 2PY 0.06937 0.06669 -0.00648 0.17662 0.15165 110 2PZ 0.36584 0.24244 0.20971 0.12418 0.39703 111 3S 0.15830 0.26710 -0.29918 -0.08717 0.16496 112 3PX -0.14009 0.20084 0.17209 -0.33160 0.61723 113 3PY -0.18900 -0.10165 0.11282 -0.29801 -0.14600 114 3PZ -0.38293 -0.24482 -0.36750 -0.18187 -0.74397 115 4XX 0.03616 -0.02316 -0.00949 -0.06171 0.02174 116 4YY 0.01114 -0.02897 0.06092 -0.01597 0.01475 117 4ZZ -0.02763 -0.00268 -0.01047 0.01287 -0.00178 118 4XY 0.01779 -0.01162 -0.01959 -0.05313 0.00526 119 4XZ 0.00934 0.00014 0.01200 -0.03114 0.01025 120 4YZ -0.00709 0.04127 -0.03458 0.01588 -0.01060 121 9 H 1S -0.07015 -0.19285 0.25495 0.15243 -0.06165 122 2S -0.08621 0.01845 0.01855 0.12066 -0.02848 123 10 H 1S -0.07781 -0.19299 0.25449 0.15267 0.10262 124 2S -0.08599 0.01798 0.01797 0.12063 -0.06648 125 11 H 1S 0.10462 -0.19285 0.25495 -0.15244 0.08256 126 2S -0.00039 0.01844 0.01855 -0.12068 -0.09550 127 12 H 1S -0.09859 -0.19300 0.25449 -0.15264 -0.01023 128 2S 0.00808 0.01797 0.01797 -0.12066 -0.07252 129 13 H 1S 0.07015 -0.19285 0.25495 0.15247 0.06158 130 2S 0.08620 0.01845 0.01855 0.12065 0.02843 131 14 H 1S 0.07780 -0.19300 0.25449 0.15262 -0.10270 132 2S 0.08600 0.01798 0.01797 0.12065 0.06642 133 15 H 1S -0.10463 -0.19285 0.25495 -0.15247 -0.08250 134 2S 0.00039 0.01845 0.01856 -0.12063 0.09555 135 16 H 1S 0.09859 -0.19300 0.25449 -0.15265 0.01030 136 2S -0.00807 0.01798 0.01798 -0.12062 0.07257 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.67851 0.69918 0.69918 0.71779 0.74154 1 1 C 1S -0.00804 -0.03191 0.01332 -0.00837 0.00174 2 2S 0.06290 -0.18428 0.25430 0.06388 0.06615 3 2PX -0.06798 -0.24345 -0.22063 0.06864 -0.01817 4 2PY 0.27560 -0.15253 0.02024 -0.28840 0.20841 5 2PZ 0.32039 0.13907 0.20673 -0.23865 0.31929 6 3S 0.02367 0.30342 -0.32230 0.28848 0.29402 7 3PX -0.01671 0.33307 0.18801 -0.92529 -0.22447 8 3PY -0.44215 -0.01782 -0.07006 -0.30111 -0.61635 9 3PZ -0.56069 -0.07473 -0.21552 0.66729 -0.91711 10 4XX 0.01040 -0.07112 0.03619 -0.00503 0.02630 11 4YY 0.01433 -0.01955 0.01386 -0.02252 0.01192 12 4ZZ -0.01400 0.01703 -0.00419 0.03494 -0.00943 13 4XY -0.01172 -0.02816 -0.01445 -0.00882 0.00066 14 4XZ -0.02998 -0.01560 0.00898 0.00313 0.01035 15 4YZ -0.01159 0.03961 -0.04582 -0.01775 -0.01038 16 2 C 1S 0.00584 -0.03120 0.01497 0.00841 0.00178 17 2S 0.06305 -0.31273 -0.03134 -0.06320 0.06541 18 2PX -0.15171 0.04522 0.26876 -0.16967 -0.09357 19 2PY -0.23596 0.10721 -0.21389 -0.24336 -0.18672 20 2PZ -0.39708 0.06142 0.24180 -0.23884 -0.31964 21 3S 0.16493 0.44363 -0.01317 -0.28940 0.29693 22 3PX 0.14610 0.06057 -0.37013 0.74887 0.01799 23 3PY 0.61711 -0.06788 0.08169 -0.61915 0.65447 24 3PZ 0.74404 -0.11002 -0.19930 0.66902 0.91745 25 4XX 0.01474 -0.06281 0.00775 0.00234 0.02392 26 4YY 0.02172 -0.03484 0.02668 0.02543 0.01431 27 4ZZ -0.00178 0.01436 -0.00991 -0.03500 -0.00955 28 4XY -0.00525 0.02589 -0.03175 0.00052 -0.00617 29 4XZ -0.01060 0.03814 -0.00497 0.00943 -0.01336 30 4YZ -0.01024 0.05012 0.00289 0.01520 -0.00590 31 3 C 1S -0.01160 -0.01332 -0.03191 -0.00837 -0.00174 32 2S -0.03519 -0.25429 -0.18429 0.06388 -0.06614 33 2PX 0.15580 0.02024 0.15255 0.28841 0.20840 34 2PY 0.02278 0.22062 -0.24344 0.06864 0.01817 35 2PZ 0.27223 0.20674 -0.13906 0.23865 0.31929 36 3S -0.18080 0.32228 0.30341 0.28847 -0.29403 37 3PX -0.46510 -0.07008 0.01779 0.30113 -0.61635 38 3PY 0.09687 -0.18798 0.33307 -0.92529 0.22450 39 3PZ -0.53430 -0.21554 0.07469 -0.66731 -0.91711 40 4XX -0.01211 -0.01386 -0.01955 -0.02252 -0.01191 41 4YY -0.01564 -0.03620 -0.07112 -0.00503 -0.02630 42 4ZZ -0.00623 0.00419 0.01703 0.03494 0.00943 43 4XY 0.01463 -0.01445 0.02816 0.00882 0.00066 44 4XZ 0.00880 0.04582 0.03961 -0.01775 0.01037 45 4YZ 0.02498 0.00898 0.01560 -0.00313 0.01035 46 4 C 1S 0.01290 -0.01497 -0.03120 0.00841 -0.00178 47 2S -0.03628 0.03134 -0.31273 -0.06320 -0.06540 48 2PX -0.12839 -0.21390 -0.10722 0.24336 -0.18673 49 2PY 0.10139 -0.26875 0.04523 -0.16968 0.09358 50 2PZ -0.13509 0.24180 -0.06144 0.23883 -0.31965 51 3S 0.07486 0.01320 0.44361 -0.28940 -0.29692 52 3PX 0.11853 0.08167 0.06793 0.61917 0.65445 53 3PY -0.08685 0.37012 0.06056 0.74888 -0.01801 54 3PZ 0.20611 -0.19930 0.11005 -0.66900 0.91748 55 4XX 0.00518 -0.02668 -0.03484 0.02543 -0.01431 56 4YY -0.01198 -0.00775 -0.06281 0.00234 -0.02392 57 4ZZ 0.01510 0.00991 0.01436 -0.03500 0.00955 58 4XY 0.01503 -0.03175 -0.02589 -0.00052 -0.00617 59 4XZ 0.01921 -0.00289 0.05012 0.01520 0.00590 60 4YZ 0.03391 -0.00497 -0.03814 -0.00943 -0.01336 61 5 C 1S 0.00803 0.03191 -0.01332 -0.00837 0.00174 62 2S -0.06290 0.18428 -0.25430 0.06389 0.06615 63 2PX -0.06792 -0.24345 -0.22062 -0.06864 0.01817 64 2PY 0.27564 -0.15254 0.02024 0.28839 -0.20841 65 2PZ -0.32038 -0.13907 -0.20673 -0.23864 0.31929 66 3S -0.02370 -0.30341 0.32230 0.28848 0.29402 67 3PX -0.01679 0.33306 0.18799 0.92528 0.22448 68 3PY -0.44219 -0.01784 -0.07006 0.30115 0.61633 69 3PZ 0.56068 0.07471 0.21552 0.66728 -0.91712 70 4XX -0.01041 0.07112 -0.03620 -0.00503 0.02631 71 4YY -0.01433 0.01955 -0.01386 -0.02252 0.01191 72 4ZZ 0.01400 -0.01703 0.00419 0.03494 -0.00943 73 4XY 0.01170 0.02816 0.01445 -0.00882 0.00066 74 4XZ -0.02998 -0.01560 0.00898 -0.00313 -0.01035 75 4YZ -0.01160 0.03960 -0.04582 0.01775 0.01038 76 6 C 1S -0.00585 0.03120 -0.01497 0.00841 0.00178 77 2S -0.06306 0.31273 0.03134 -0.06320 0.06541 78 2PX -0.15167 0.04522 0.26876 0.16968 0.09358 79 2PY -0.23601 0.10721 -0.21390 0.24337 0.18672 80 2PZ 0.39706 -0.06142 -0.24180 -0.23885 -0.31964 81 3S -0.16494 -0.44361 0.01318 -0.28939 0.29692 82 3PX 0.14605 0.06058 -0.37013 -0.74887 -0.01799 83 3PY 0.61718 -0.06793 0.08168 0.61913 -0.65447 84 3PZ -0.74400 0.10999 0.19929 0.66904 0.91744 85 4XX -0.01475 0.06281 -0.00775 0.00234 0.02392 86 4YY -0.02174 0.03484 -0.02668 0.02543 0.01431 87 4ZZ 0.00178 -0.01436 0.00991 -0.03500 -0.00955 88 4XY 0.00526 -0.02589 0.03175 0.00052 -0.00617 89 4XZ -0.01060 0.03814 -0.00497 -0.00943 0.01336 90 4YZ -0.01025 0.05012 0.00289 -0.01520 0.00590 91 7 C 1S 0.01161 0.01332 0.03191 -0.00837 -0.00174 92 2S 0.03520 0.25429 0.18429 0.06388 -0.06614 93 2PX 0.15584 0.02024 0.15256 -0.28840 -0.20839 94 2PY 0.02273 0.22062 -0.24345 -0.06865 -0.01817 95 2PZ -0.27220 -0.20674 0.13905 0.23865 0.31928 96 3S 0.18081 -0.32228 -0.30343 0.28849 -0.29404 97 3PX -0.46514 -0.07005 0.01778 -0.30110 0.61633 98 3PY 0.09696 -0.18801 0.33307 0.92529 -0.22450 99 3PZ 0.53426 0.21556 -0.07467 -0.66729 -0.91710 100 4XX 0.01211 0.01386 0.01955 -0.02252 -0.01191 101 4YY 0.01565 0.03620 0.07112 -0.00503 -0.02630 102 4ZZ 0.00623 -0.00419 -0.01703 0.03494 0.00943 103 4XY -0.01464 0.01445 -0.02816 0.00882 0.00066 104 4XZ 0.00880 0.04582 0.03961 0.01775 -0.01037 105 4YZ 0.02498 0.00898 0.01560 0.00313 -0.01035 106 8 C 1S -0.01290 0.01497 0.03120 0.00841 -0.00178 107 2S 0.03628 -0.03134 0.31273 -0.06320 -0.06540 108 2PX -0.12845 -0.21390 -0.10723 -0.24337 0.18672 109 2PY 0.10136 -0.26876 0.04523 0.16968 -0.09358 110 2PZ 0.13507 -0.24180 0.06144 0.23883 -0.31964 111 3S -0.07483 -0.01321 -0.44360 -0.28943 -0.29692 112 3PX 0.11859 0.08170 0.06794 -0.61913 -0.65446 113 3PY -0.08680 0.37012 0.06057 -0.74890 0.01802 114 3PZ -0.20609 0.19931 -0.11006 -0.66898 0.91745 115 4XX -0.00516 0.02668 0.03484 0.02543 -0.01431 116 4YY 0.01198 0.00775 0.06281 0.00234 -0.02392 117 4ZZ -0.01510 -0.00991 -0.01436 -0.03500 0.00955 118 4XY -0.01502 0.03175 0.02589 -0.00052 -0.00617 119 4XZ 0.01922 -0.00289 0.05012 -0.01520 -0.00590 120 4YZ 0.03391 -0.00497 -0.03815 0.00943 0.01336 121 9 H 1S -0.08254 -0.20400 0.22591 -0.04018 0.03938 122 2S 0.09551 -0.12011 -0.03626 0.08322 0.14868 123 10 H 1S 0.01026 -0.30458 0.00236 0.04065 0.03943 124 2S 0.07254 -0.05224 0.11406 -0.08295 0.14848 125 11 H 1S -0.06159 -0.22591 -0.20399 -0.04018 -0.03937 126 2S -0.02844 0.03625 -0.12012 0.08322 -0.14870 127 12 H 1S 0.10268 -0.00236 -0.30458 0.04064 -0.03943 128 2S -0.06644 -0.11407 -0.05225 -0.08296 -0.14848 129 13 H 1S 0.08251 0.20400 -0.22591 -0.04018 0.03938 130 2S -0.09554 0.12011 0.03625 0.08322 0.14869 131 14 H 1S -0.01029 0.30458 -0.00236 0.04066 0.03943 132 2S -0.07256 0.05224 -0.11406 -0.08295 0.14847 133 15 H 1S 0.06162 0.22591 0.20399 -0.04017 -0.03937 134 2S 0.02846 -0.03625 0.12012 0.08323 -0.14870 135 16 H 1S -0.10265 0.00235 0.30459 0.04065 -0.03942 136 2S 0.06646 0.11407 0.05225 -0.08297 -0.14848 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.84241 0.85302 0.85627 0.85627 0.87939 1 1 C 1S -0.01429 -0.00419 0.01161 -0.02521 0.01974 2 2S 0.01950 0.21738 -0.02700 0.12747 -0.19284 3 2PX 0.30151 0.31566 -0.10476 0.34736 -0.27718 4 2PY -0.16895 -0.11307 0.13137 -0.19731 0.15236 5 2PZ 0.26105 0.16323 -0.12835 0.29819 -0.14355 6 3S 1.58820 -0.94005 0.01265 0.64363 0.22598 7 3PX -1.50731 -1.02005 0.56553 -1.21681 0.82847 8 3PY 1.52689 0.17645 -0.49577 1.25244 -0.23182 9 3PZ -1.35703 -0.28620 0.53155 -1.13201 0.46037 10 4XX 0.02049 -0.00446 -0.03577 -0.02532 -0.00352 11 4YY 0.03692 -0.01343 0.03516 0.05296 0.00413 12 4ZZ -0.01006 0.05658 -0.00240 0.00404 -0.02275 13 4XY 0.01526 0.00748 -0.01423 0.01458 -0.04773 14 4XZ 0.00044 -0.01538 -0.00546 -0.03919 0.03508 15 4YZ -0.00344 -0.03109 -0.02541 0.00898 -0.02244 16 2 C 1S 0.01431 0.00419 0.00942 0.02610 0.01981 17 2S -0.01927 -0.21756 -0.01679 -0.12929 -0.19354 18 2PX -0.34273 -0.33508 -0.11206 -0.40734 -0.31414 19 2PY -0.04596 0.01087 -0.07857 -0.06218 -0.03965 20 2PZ 0.26140 0.16323 0.10242 0.30868 0.14356 21 3S -1.58770 0.94174 0.07096 -0.63776 0.22536 22 3PX 1.96514 1.01334 0.57212 1.64883 0.85571 23 3PY 0.86435 -0.21056 0.18843 0.73496 -0.08819 24 3PZ -1.35703 -0.28639 -0.43118 -1.17513 -0.46028 25 4XX -0.01365 0.01007 -0.01966 0.02168 0.02602 26 4YY -0.04367 0.00789 0.02147 -0.04927 -0.02552 27 4ZZ 0.01001 -0.05663 -0.00225 -0.00424 -0.02270 28 4XY 0.00458 0.00890 0.04005 -0.01695 0.03776 29 4XZ 0.00174 -0.00274 -0.00077 -0.03990 -0.04100 30 4YZ 0.00295 0.03451 -0.02595 0.00386 -0.00806 31 3 C 1S -0.01429 0.00419 -0.02521 -0.01162 -0.01974 32 2S 0.01942 -0.21740 0.12745 0.02701 0.19284 33 2PX 0.16891 -0.11311 0.19729 0.13139 0.15236 34 2PY 0.30140 -0.31577 0.34733 0.10480 0.27718 35 2PZ -0.26101 0.16331 -0.29818 -0.12837 -0.14355 36 3S 1.58860 0.93947 0.64370 -0.01271 -0.22596 37 3PX -1.52687 0.17698 -1.25240 -0.49583 -0.23182 38 3PY -1.50696 1.02049 -1.21676 -0.56565 -0.82850 39 3PZ 1.35696 -0.28666 1.13199 0.53159 0.46038 40 4XX 0.03694 0.01341 0.05296 -0.03516 -0.00413 41 4YY 0.02049 0.00446 -0.02532 0.03577 0.00352 42 4ZZ -0.01008 -0.05657 0.00404 0.00241 0.02275 43 4XY -0.01526 0.00749 -0.01458 -0.01423 -0.04773 44 4XZ -0.00343 0.03108 0.00898 0.02541 0.02244 45 4YZ -0.00044 -0.01538 0.03919 -0.00545 0.03508 46 4 C 1S 0.01431 -0.00420 0.02610 -0.00942 -0.01981 47 2S -0.01919 0.21759 -0.12927 0.01676 0.19354 48 2PX 0.04596 0.01086 0.06218 -0.07857 -0.03965 49 2PY -0.34262 0.33524 -0.40731 0.11201 0.31414 50 2PZ -0.26136 0.16336 -0.30866 0.10239 0.14356 51 3S -1.58808 -0.94125 -0.63785 -0.07086 -0.22538 52 3PX -0.86447 -0.21015 -0.73495 0.18844 -0.08819 53 3PY 1.96478 -1.01412 1.64876 -0.57196 -0.85570 54 3PZ 1.35699 -0.28702 1.17510 -0.43109 -0.46029 55 4XX -0.04368 -0.00788 -0.04926 -0.02148 0.02552 56 4YY -0.01365 -0.01006 0.02167 0.01967 -0.02602 57 4ZZ 0.01004 0.05663 -0.00424 0.00224 0.02270 58 4XY -0.00458 0.00891 0.01695 0.04005 0.03776 59 4XZ 0.00294 -0.03451 0.00386 0.02595 0.00806 60 4YZ -0.00174 -0.00275 0.03990 -0.00077 -0.04100 61 5 C 1S -0.01429 -0.00418 -0.01162 0.02521 0.01974 62 2S 0.01950 0.21737 0.02704 -0.12748 -0.19283 63 2PX -0.30151 -0.31561 -0.10484 0.34737 0.27718 64 2PY 0.16895 0.11303 0.13140 -0.19731 -0.15237 65 2PZ 0.26105 0.16317 0.12839 -0.29819 -0.14355 66 3S 1.58821 -0.93996 -0.01278 -0.64357 0.22596 67 3PX 1.50731 1.01985 0.56577 -1.21686 -0.82850 68 3PY -1.52692 -0.17628 -0.49586 1.25244 0.23183 69 3PZ -1.35702 -0.28599 -0.53164 1.13201 0.46037 70 4XX 0.02049 -0.00447 0.03577 0.02532 -0.00352 71 4YY 0.03693 -0.01343 -0.03516 -0.05296 0.00413 72 4ZZ -0.01006 0.05658 0.00241 -0.00404 -0.02275 73 4XY 0.01526 0.00748 0.01423 -0.01458 -0.04773 74 4XZ -0.00044 0.01538 -0.00545 -0.03919 -0.03508 75 4YZ 0.00344 0.03109 -0.02541 0.00898 0.02244 76 6 C 1S 0.01431 0.00419 -0.00942 -0.02610 0.01981 77 2S -0.01927 -0.21755 0.01675 0.12930 -0.19355 78 2PX 0.34272 0.33509 -0.11198 -0.40736 0.31414 79 2PY 0.04596 -0.01085 -0.07857 -0.06218 0.03965 80 2PZ 0.26141 0.16325 -0.10238 -0.30868 0.14356 81 3S -1.58771 0.94186 -0.07083 0.63771 0.22541 82 3PX -1.96512 -1.01338 0.57187 1.64887 -0.85569 83 3PY -0.86438 0.21049 0.18845 0.73493 0.08818 84 3PZ -1.35706 -0.28650 0.43108 1.17513 -0.46028 85 4XX -0.01365 0.01006 0.01967 -0.02168 0.02602 86 4YY -0.04367 0.00791 -0.02148 0.04926 -0.02552 87 4ZZ 0.01001 -0.05663 0.00224 0.00425 -0.02270 88 4XY 0.00458 0.00891 -0.04005 0.01695 0.03776 89 4XZ -0.00174 0.00274 -0.00077 -0.03990 0.04100 90 4YZ -0.00295 -0.03450 -0.02595 0.00386 0.00806 91 7 C 1S -0.01429 0.00419 0.02521 0.01162 -0.01974 92 2S 0.01942 -0.21738 -0.12749 -0.02701 0.19283 93 2PX -0.16892 0.11307 0.19732 0.13138 -0.15236 94 2PY -0.30141 0.31571 0.34739 0.10479 -0.27717 95 2PZ -0.26102 0.16325 0.29822 0.12836 -0.14355 96 3S 1.58858 0.93966 -0.64351 0.01267 -0.22596 97 3PX 1.52691 -0.17663 -1.25247 -0.49581 0.23183 98 3PY 1.50695 -1.02036 -1.21691 -0.56560 0.82846 99 3PZ 1.35701 -0.28636 -1.13207 -0.53158 0.46038 100 4XX 0.03694 0.01343 -0.05296 0.03516 -0.00413 101 4YY 0.02049 0.00445 0.02532 -0.03577 0.00352 102 4ZZ -0.01008 -0.05658 -0.00405 -0.00241 0.02275 103 4XY -0.01526 0.00749 0.01458 0.01423 -0.04773 104 4XZ 0.00343 -0.03109 0.00898 0.02541 -0.02244 105 4YZ 0.00044 0.01537 0.03920 -0.00545 -0.03508 106 8 C 1S 0.01431 -0.00419 -0.02610 0.00942 -0.01981 107 2S -0.01919 0.21757 0.12931 -0.01677 0.19354 108 2PX -0.04597 -0.01088 0.06218 -0.07857 0.03965 109 2PY 0.34262 -0.33516 -0.40738 0.11203 -0.31413 110 2PZ -0.26137 0.16329 0.30870 -0.10240 0.14356 111 3S -1.58810 -0.94149 0.63768 0.07090 -0.22539 112 3PX 0.86448 0.21044 -0.73493 0.18843 0.08819 113 3PY -1.96479 1.01381 1.64892 -0.57202 0.85568 114 3PZ 1.35703 -0.28671 -1.17519 0.43112 -0.46028 115 4XX -0.04368 -0.00789 0.04927 0.02148 0.02552 116 4YY -0.01365 -0.01005 -0.02168 -0.01966 -0.02602 117 4ZZ 0.01004 0.05663 0.00425 -0.00224 0.02270 118 4XY -0.00458 0.00891 -0.01695 -0.04005 0.03775 119 4XZ -0.00294 0.03451 0.00387 0.02595 -0.00806 120 4YZ 0.00174 0.00274 0.03991 -0.00077 0.04100 121 9 H 1S -0.14644 -0.00530 0.11301 -0.29811 0.27672 122 2S 1.21547 0.79519 -0.51909 1.37328 -0.92563 123 10 H 1S 0.14600 0.00494 0.08695 0.30637 0.27811 124 2S -1.21589 -0.79528 -0.40078 -1.41389 -0.92699 125 11 H 1S -0.14646 0.00538 -0.29809 -0.11301 -0.27672 126 2S 1.21524 -0.79562 1.37321 0.51919 0.92564 127 12 H 1S 0.14603 -0.00502 0.30636 -0.08693 -0.27811 128 2S -1.21566 0.79584 -1.41381 0.40063 0.92700 129 13 H 1S -0.14644 -0.00529 -0.11303 0.29810 0.27672 130 2S 1.21548 0.79501 0.51930 -1.37331 -0.92563 131 14 H 1S 0.14601 0.00492 -0.08692 -0.30637 0.27811 132 2S -1.21589 -0.79530 0.40056 1.41392 -0.92699 133 15 H 1S -0.14647 0.00531 0.29811 0.11302 -0.27672 134 2S 1.21526 -0.79535 -1.37338 -0.51916 0.92561 135 16 H 1S 0.14604 -0.00494 -0.30638 0.08693 -0.27810 136 2S -1.21568 0.79553 1.41398 -0.40067 0.92698 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.88259 0.88611 0.88611 0.89105 0.90887 1 1 C 1S 0.02104 0.01023 -0.01068 -0.00465 -0.00005 2 2S -0.03417 -0.25730 0.10060 -0.37561 0.38104 3 2PX -0.02223 -0.10203 -0.16725 -0.23291 0.35651 4 2PY 0.04906 0.02991 0.01267 0.13536 -0.19550 5 2PZ -0.09505 0.02509 0.08204 -0.13112 0.23180 6 3S -0.64994 -1.11382 0.15360 0.77527 -2.03050 7 3PX -0.32457 0.60071 1.58575 0.33487 -0.56148 8 3PY -0.44222 0.36898 1.21989 -0.16411 0.44138 9 3PZ 0.28805 -0.40846 -0.76667 0.25426 -0.69149 10 4XX 0.05044 0.02192 -0.02675 -0.01432 0.02074 11 4YY -0.08150 -0.03652 0.05627 -0.04688 0.00393 12 4ZZ 0.03962 -0.02512 -0.04308 0.00025 0.02610 13 4XY -0.03486 -0.10274 0.01341 -0.02909 0.00006 14 4XZ 0.04247 0.06315 -0.03812 0.05101 -0.00582 15 4YZ -0.05771 -0.01006 0.03140 0.01584 -0.00593 16 2 C 1S -0.02096 0.00994 0.01097 -0.00462 -0.00248 17 2S 0.03291 -0.25676 -0.10763 -0.37601 0.26209 18 2PX 0.03761 -0.11184 0.15805 -0.26640 0.34170 19 2PY 0.03692 0.01174 -0.04907 -0.04067 0.09866 20 2PZ -0.09429 -0.02736 0.08034 0.13119 -0.22647 21 3S 0.65294 -1.10186 -0.19371 0.77606 -1.57435 22 3PX 0.14212 0.45736 -1.01321 0.37215 -0.45396 23 3PY -0.52974 -0.62090 1.69713 0.03101 -0.67961 24 3PZ 0.28555 0.43431 -0.75292 -0.25482 0.88784 25 4XX -0.05323 0.07424 0.02563 -0.00140 0.01432 26 4YY 0.08423 -0.08811 -0.05558 -0.05964 0.00755 27 4ZZ -0.03970 -0.02663 0.04232 0.00005 0.01063 28 4XY 0.02676 0.05252 -0.02148 0.00826 0.00227 29 4XZ 0.06059 -0.06089 -0.04883 -0.04159 0.01363 30 4YZ 0.03796 0.01434 -0.01468 0.03361 -0.00530 31 3 C 1S -0.02103 0.01069 0.01024 -0.00465 0.00815 32 2S 0.03408 -0.10060 -0.25739 -0.37555 0.33910 33 2PX 0.04907 0.01264 -0.02997 -0.13536 -0.10328 34 2PY 0.02225 0.16725 -0.10210 -0.23291 0.19433 35 2PZ -0.09503 0.08209 -0.02501 0.13112 0.01751 36 3S 0.64937 -0.15405 -1.11375 0.77536 -1.20913 37 3PX -0.44182 1.22021 -0.36878 0.16408 1.24915 38 3PY 0.32420 -1.58601 0.60068 0.33492 -1.19620 39 3PZ 0.28783 -0.76689 0.40820 -0.25425 -0.75348 40 4XX 0.08146 -0.05632 -0.03655 -0.04687 -0.02011 41 4YY -0.05043 0.02677 0.02193 -0.01433 0.02541 42 4ZZ -0.03960 0.04310 -0.02511 0.00025 0.04764 43 4XY -0.03482 0.01343 0.10275 0.02908 -0.01488 44 4XZ 0.05769 -0.03142 -0.01008 0.01585 -0.01936 45 4YZ 0.04243 -0.03815 -0.06317 -0.05100 -0.02975 46 4 C 1S 0.02096 -0.01098 0.00993 -0.00462 -0.00781 47 2S -0.03295 0.10756 -0.25686 -0.37598 -0.43542 48 2PX 0.03692 -0.04909 -0.01175 0.04067 -0.14453 49 2PY -0.03768 -0.15810 -0.11192 -0.26637 -0.25500 50 2PZ -0.09424 0.08037 0.02733 -0.13119 -0.05205 51 3S -0.65309 0.19430 -1.10131 0.77619 1.76337 52 3PX -0.52888 1.69752 0.62108 -0.03120 1.46288 53 3PY -0.14166 1.01342 0.45756 0.37200 0.82182 54 3PZ 0.28507 -0.75310 -0.43424 0.25491 -0.51321 55 4XX -0.08423 0.05561 -0.08809 -0.05963 0.00345 56 4YY 0.05325 -0.02565 0.07423 -0.00141 -0.01568 57 4ZZ 0.03967 -0.04235 -0.02664 0.00005 -0.05310 58 4XY 0.02674 -0.02149 -0.05253 -0.00826 -0.02926 59 4XZ -0.03795 0.01470 0.01435 0.03360 0.00894 60 4YZ 0.06058 -0.04886 0.06088 0.04158 -0.03260 61 5 C 1S 0.02103 -0.01025 0.01068 -0.00465 0.00005 62 2S -0.03401 0.25731 -0.10069 -0.37557 -0.38104 63 2PX 0.02220 -0.10203 -0.16719 0.23295 0.35653 64 2PY -0.04905 0.02995 0.01263 -0.13537 -0.19550 65 2PZ -0.09507 -0.02502 -0.08208 -0.13111 -0.23179 66 3S -0.64899 1.11437 -0.15350 0.77534 2.03057 67 3PX 0.32478 0.60040 1.58572 -0.33518 -0.56159 68 3PY 0.44234 0.36863 1.21998 0.16390 0.44133 69 3PZ 0.28828 0.40823 0.76676 0.25413 0.69145 70 4XX 0.05043 -0.02196 0.02675 -0.01433 -0.02074 71 4YY -0.08146 0.03658 -0.05629 -0.04687 -0.00393 72 4ZZ 0.03963 0.02509 0.04308 0.00024 -0.02611 73 4XY -0.03478 0.10276 -0.01342 -0.02908 -0.00006 74 4XZ -0.04242 0.06319 -0.03814 -0.05099 -0.00582 75 4YZ 0.05770 -0.01010 0.03140 -0.01585 -0.00594 76 6 C 1S -0.02097 -0.00993 -0.01097 -0.00462 0.00248 77 2S 0.03307 0.25679 0.10755 -0.37604 -0.26208 78 2PX -0.03770 -0.11185 0.15812 0.26636 0.34168 79 2PY -0.03690 0.01178 -0.04906 0.04068 0.09867 80 2PZ -0.09425 0.02742 -0.08032 0.13121 0.22647 81 3S 0.65378 1.10124 0.19397 0.77614 1.57427 82 3PX -0.14167 0.45756 -1.01336 -0.37191 -0.45387 83 3PY 0.52907 -0.62136 1.69718 -0.03140 -0.67970 84 3PZ 0.28511 -0.43451 0.75289 -0.25500 -0.88787 85 4XX -0.05329 -0.07420 -0.02564 -0.00140 -0.01431 86 4YY 0.08429 0.08805 0.05558 -0.05965 -0.00755 87 4ZZ -0.03968 0.02666 -0.04233 0.00005 -0.01063 88 4XY 0.02672 -0.05254 0.02148 0.00826 -0.00227 89 4XZ -0.06062 -0.06085 -0.04883 0.04160 0.01364 90 4YZ -0.03795 0.01436 -0.01469 -0.03360 -0.00530 91 7 C 1S -0.02103 -0.01067 -0.01024 -0.00465 -0.00815 92 2S 0.03409 0.10061 0.25732 -0.37561 -0.33909 93 2PX -0.04906 0.01265 -0.02995 0.13537 -0.10329 94 2PY -0.02208 0.16725 -0.10206 0.23295 0.19432 95 2PZ -0.09508 -0.08204 0.02502 0.13111 -0.01752 96 3S 0.64942 0.15342 1.11401 0.77515 1.20901 97 3PX 0.44276 1.21990 -0.36874 -0.16393 1.24915 98 3PY -0.32554 -1.58572 0.60059 -0.33516 -1.19616 99 3PZ 0.28843 0.76670 -0.40820 -0.25413 0.75349 100 4XX 0.08150 0.05626 0.03655 -0.04687 0.02011 101 4YY -0.05045 -0.02673 -0.02194 -0.01432 -0.02541 102 4ZZ -0.03964 -0.04307 0.02511 0.00024 -0.04764 103 4XY -0.03481 -0.01340 -0.10275 0.02910 0.01488 104 4XZ -0.05771 -0.03138 -0.01009 -0.01585 -0.01936 105 4YZ -0.04245 -0.03812 -0.06317 0.05101 -0.02975 106 8 C 1S 0.02097 0.01096 -0.00993 -0.00462 0.00781 107 2S -0.03301 -0.10753 0.25678 -0.37604 0.43542 108 2PX -0.03697 -0.04907 -0.01176 -0.04067 -0.14453 109 2PY 0.03754 -0.15813 -0.11187 0.26639 -0.25499 110 2PZ -0.09428 -0.08030 -0.02737 -0.13120 0.05205 111 3S -0.65348 -0.19375 1.10138 0.77595 -1.76327 112 3PX 0.53009 1.69711 0.62114 0.03117 1.46287 113 3PY 0.14248 1.01331 0.45751 -0.37205 0.82179 114 3PZ 0.28553 0.75289 0.43431 0.25488 0.51322 115 4XX -0.08428 -0.05555 0.08807 -0.05965 -0.00344 116 4YY 0.05327 0.02561 -0.07422 -0.00140 0.01567 117 4ZZ 0.03970 0.04232 0.02665 0.00005 0.05309 118 4XY 0.02675 0.02147 0.05253 -0.00827 0.02926 119 4XZ 0.03796 0.01467 0.01435 -0.03361 0.00893 120 4YZ -0.06063 -0.04881 0.06086 -0.04160 -0.03260 121 9 H 1S 0.39135 0.40414 -0.19264 0.23084 -0.10120 122 2S -0.36703 -0.50699 -0.01747 -0.70986 0.93861 123 10 H 1S -0.39050 0.39916 0.20409 0.23096 -0.11585 124 2S 0.36308 -0.51065 0.00500 -0.71044 0.82389 125 11 H 1S -0.39114 0.19283 0.40431 0.23077 0.06476 126 2S 0.36686 0.01732 -0.50730 -0.70979 0.23601 127 12 H 1S 0.39053 -0.20424 0.39909 0.23093 -0.03367 128 2S -0.36318 -0.00498 -0.51079 -0.71036 -0.50060 129 13 H 1S 0.39104 -0.40443 0.19273 0.23078 0.10117 130 2S -0.36672 0.50723 0.01728 -0.70985 -0.93861 131 14 H 1S -0.39076 -0.39889 -0.20408 0.23099 0.11588 132 2S 0.36342 0.51049 -0.00516 -0.71042 -0.82387 133 15 H 1S -0.39122 -0.19256 -0.40431 0.23085 -0.06473 134 2S 0.36670 -0.01751 0.50721 -0.70992 -0.23600 135 16 H 1S 0.39070 0.20395 -0.39899 0.23103 0.03364 136 2S -0.36312 0.00524 0.51061 -0.71049 0.50060 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.90887 0.95939 0.97230 1.01466 1.01466 1 1 C 1S 0.00815 0.01441 0.01262 -0.00545 0.00971 2 2S 0.33908 0.63560 -0.03943 -0.62861 0.04042 3 2PX 0.19434 0.01755 0.31491 0.33328 0.19480 4 2PY 0.10329 0.13525 0.30098 0.02134 0.33373 5 2PZ -0.01754 -0.13966 -0.14378 0.10359 -0.08074 6 3S -1.20912 -1.90443 0.64485 2.00956 0.41240 7 3PX -1.19641 -0.11812 -2.39649 -0.98354 -1.21194 8 3PY -1.24938 -0.81491 -2.72967 -0.55036 -1.42702 9 3PZ 0.75362 0.52471 1.35353 -0.26197 0.36185 10 4XX 0.02542 0.06712 0.05311 -0.01436 0.07502 11 4YY -0.02012 0.02485 -0.01809 -0.03083 0.00203 12 4ZZ 0.04764 -0.00354 -0.01783 -0.00996 -0.06731 13 4XY 0.01488 0.01119 0.04477 0.03291 0.02750 14 4XZ 0.02976 0.06463 0.01151 -0.00017 -0.01995 15 4YZ -0.01936 0.01906 0.01747 0.05854 0.02055 16 2 C 1S -0.00781 -0.01441 -0.01262 -0.00417 -0.01035 17 2S -0.43543 -0.63557 0.03920 -0.61928 -0.12212 18 2PX -0.25502 0.03405 -0.18222 0.30716 -0.01945 19 2PY 0.14455 0.13246 0.39533 -0.19056 0.36042 20 2PZ 0.05203 -0.13930 -0.14403 -0.09197 -0.09339 21 3S 1.76336 1.90316 -0.64441 2.05018 -0.14627 22 3PX 0.82194 -0.19148 1.22339 -0.78545 0.50510 23 3PY -1.46319 -0.80277 -3.41806 1.09456 -1.64478 24 3PZ 0.51335 0.52277 1.35705 0.21212 0.39319 25 4XX -0.01568 -0.05494 -0.01682 -0.02949 -0.05322 26 4YY 0.00345 -0.03722 -0.01816 -0.00544 -0.02910 27 4ZZ -0.05310 0.00373 0.01777 -0.01865 0.06539 28 4XY 0.02927 0.02492 0.06089 -0.03660 0.04451 29 4XZ 0.03260 0.05302 0.00414 0.02494 -0.02340 30 4YZ 0.00894 -0.04139 -0.02042 0.05529 -0.00449 31 3 C 1S 0.00005 -0.01440 0.01263 -0.00971 -0.00545 32 2S -0.38102 -0.63564 -0.03908 -0.04040 -0.62860 33 2PX -0.19550 0.13508 -0.30106 0.33374 -0.02134 34 2PY -0.35650 -0.01738 0.31490 -0.19480 0.33328 35 2PZ 0.23180 -0.13958 0.14386 -0.08074 -0.10360 36 3S 2.03073 1.90479 0.64390 -0.41245 2.00952 37 3PX 0.44147 -0.81350 2.73017 -1.42708 0.55035 38 3PY 0.56140 0.11690 -2.39648 1.21195 -0.98354 39 3PZ -0.69154 0.52403 -1.35384 0.36187 0.26201 40 4XX -0.00393 -0.02486 -0.01807 -0.00203 -0.03083 41 4YY -0.02074 -0.06709 0.05314 -0.07502 -0.01436 42 4ZZ -0.02610 0.00352 -0.01783 0.06731 -0.00996 43 4XY 0.00005 0.01117 -0.04479 0.02750 -0.03291 44 4XZ 0.00594 -0.01905 0.01749 -0.02055 0.05854 45 4YZ -0.00581 0.06462 -0.01154 -0.01995 0.00017 46 4 C 1S 0.00248 0.01441 -0.01262 0.01035 -0.00417 47 2S -0.26205 0.63560 0.03885 0.12212 -0.61928 48 2PX 0.09867 0.13224 -0.39540 0.36043 0.19056 49 2PY -0.34167 -0.03414 -0.18219 0.01945 0.30717 50 2PZ -0.22647 -0.13922 0.14410 -0.09339 0.09198 51 3S 1.57453 -1.90353 -0.64339 0.14625 2.05012 52 3PX -0.67974 -0.80100 3.41850 -1.64481 -1.09455 53 3PY 0.45387 0.19211 1.22322 -0.50510 -0.78546 54 3PZ 0.88789 0.52208 -1.35735 0.39321 -0.21216 55 4XX -0.00754 0.03721 -0.01819 0.02911 -0.00544 56 4YY -0.01433 0.05493 -0.01685 0.05322 -0.02949 57 4ZZ -0.01063 -0.00371 0.01778 -0.06539 -0.01865 58 4XY 0.00227 0.02489 -0.06090 0.04450 0.03660 59 4XZ 0.00530 0.04138 -0.02045 0.00449 0.05529 60 4YZ 0.01363 0.05301 -0.00417 -0.02340 -0.02494 61 5 C 1S -0.00815 0.01441 0.01262 0.00545 -0.00971 62 2S -0.33908 0.63561 -0.03943 0.62860 -0.04040 63 2PX 0.19435 -0.01756 -0.31490 0.33328 0.19480 64 2PY 0.10329 -0.13525 -0.30099 0.02134 0.33373 65 2PZ 0.01753 -0.13966 -0.14378 -0.10359 0.08074 66 3S 1.20914 -1.90444 0.64493 -2.00955 -0.41245 67 3PX -1.19642 0.11815 2.39650 -0.98354 -1.21193 68 3PY -1.24936 0.81492 2.72973 -0.55035 -1.42702 69 3PZ -0.75359 0.52472 1.35356 0.26198 -0.36185 70 4XX -0.02542 0.06712 0.05311 0.01436 -0.07502 71 4YY 0.02012 0.02485 -0.01809 0.03083 -0.00203 72 4ZZ -0.04764 -0.00353 -0.01783 0.00996 0.06731 73 4XY -0.01488 0.01120 0.04478 -0.03291 -0.02750 74 4XZ 0.02976 -0.06463 -0.01151 -0.00017 -0.01995 75 4YZ -0.01936 -0.01906 -0.01748 0.05854 0.02055 76 6 C 1S 0.00781 -0.01441 -0.01262 0.00417 0.01035 77 2S 0.43541 -0.63557 0.03920 0.61928 0.12213 78 2PX -0.25501 -0.03405 0.18223 0.30716 -0.01945 79 2PY 0.14454 -0.13246 -0.39533 -0.19056 0.36042 80 2PZ -0.05203 -0.13930 -0.14403 0.09197 0.09339 81 3S -1.76334 1.90318 -0.64432 -2.05016 0.14623 82 3PX 0.82194 0.19149 -1.22341 -0.78545 0.50510 83 3PY -1.46317 0.80277 3.41805 1.09456 -1.64476 84 3PZ -0.51335 0.52278 1.35705 -0.21212 -0.39319 85 4XX 0.01568 -0.05495 -0.01682 0.02949 0.05323 86 4YY -0.00346 -0.03722 -0.01816 0.00544 0.02910 87 4ZZ 0.05310 0.00373 0.01777 0.01865 -0.06539 88 4XY -0.02926 0.02492 0.06089 0.03660 -0.04450 89 4XZ 0.03261 -0.05302 -0.00414 0.02494 -0.02340 90 4YZ 0.00894 0.04139 0.02042 0.05529 -0.00448 91 7 C 1S -0.00005 -0.01440 0.01263 0.00971 0.00545 92 2S 0.38101 -0.63565 -0.03909 0.04040 0.62860 93 2PX -0.19550 -0.13507 0.30105 0.33374 -0.02134 94 2PY -0.35650 0.01739 -0.31490 -0.19480 0.33328 95 2PZ -0.23180 -0.13958 0.14386 0.08074 0.10360 96 3S -2.03071 1.90482 0.64401 0.41246 -2.00949 97 3PX 0.44146 0.81352 -2.73007 -1.42705 0.55033 98 3PY 0.56142 -0.11693 2.39642 1.21194 -0.98354 99 3PZ 0.69153 0.52404 -1.35379 -0.36186 -0.26202 100 4XX 0.00392 -0.02486 -0.01806 0.00203 0.03083 101 4YY 0.02074 -0.06709 0.05314 0.07502 0.01436 102 4ZZ 0.02610 0.00352 -0.01784 -0.06731 0.00996 103 4XY -0.00005 0.01117 -0.04479 -0.02750 0.03290 104 4XZ 0.00594 0.01905 -0.01749 -0.02055 0.05854 105 4YZ -0.00581 -0.06462 0.01154 -0.01995 0.00017 106 8 C 1S -0.00248 0.01441 -0.01262 -0.01035 0.00417 107 2S 0.26205 0.63560 0.03886 -0.12212 0.61927 108 2PX 0.09867 -0.13224 0.39539 0.36043 0.19056 109 2PY -0.34167 0.03414 0.18219 0.01945 0.30717 110 2PZ 0.22647 -0.13922 0.14410 0.09338 -0.09198 111 3S -1.57452 -1.90353 -0.64347 -0.14627 -2.05009 112 3PX -0.67974 0.80104 -3.41836 -1.64480 -1.09454 113 3PY 0.45386 -0.19210 -1.22321 -0.50511 -0.78545 114 3PZ -0.88790 0.52211 -1.35729 -0.39320 0.21217 115 4XX 0.00754 0.03721 -0.01819 -0.02911 0.00544 116 4YY 0.01433 0.05493 -0.01685 -0.05322 0.02949 117 4ZZ 0.01063 -0.00371 0.01778 0.06539 0.01865 118 4XY -0.00228 0.02489 -0.06090 -0.04450 -0.03660 119 4XZ 0.00530 -0.04138 0.02045 0.00449 0.05529 120 4YZ 0.01363 -0.05301 0.00416 -0.02340 -0.02494 121 9 H 1S 0.06479 -0.04247 0.03879 -0.03730 0.03821 122 2S 0.23596 -0.00867 0.08548 0.24655 0.08912 123 10 H 1S -0.03367 0.04212 -0.03835 -0.03163 -0.04245 124 2S -0.50061 0.00916 -0.08610 0.25552 -0.05816 125 11 H 1S 0.10113 0.04251 0.03873 -0.03821 -0.03729 126 2S -0.93854 0.00869 0.08546 -0.08910 0.24657 127 12 H 1S 0.11580 -0.04215 -0.03830 0.04245 -0.03162 128 2S -0.82381 -0.00920 -0.08609 0.05817 0.25554 129 13 H 1S -0.06478 -0.04248 0.03878 0.03730 -0.03821 130 2S -0.23600 -0.00864 0.08547 -0.24656 -0.08910 131 14 H 1S 0.03368 0.04211 -0.03836 0.03162 0.04245 132 2S 0.50059 0.00917 -0.08611 -0.25552 0.05817 133 15 H 1S -0.10113 0.04251 0.03873 0.03821 0.03729 134 2S 0.93854 0.00867 0.08546 0.08910 -0.24658 135 16 H 1S -0.11581 -0.04215 -0.03830 -0.04245 0.03162 136 2S 0.82381 -0.00919 -0.08609 -0.05818 -0.25554 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.13314 1.13314 1.14776 1.16455 1.22196 1 1 C 1S -0.02221 0.03334 0.02523 -0.01848 -0.01014 2 2S -0.53763 0.86033 0.55477 -0.51721 -0.34886 3 2PX -0.10714 -0.04403 -0.02317 0.02507 0.10884 4 2PY 0.14773 0.06450 -0.20601 0.00454 -0.06996 5 2PZ -0.04998 -0.04407 0.04280 -0.03195 0.08222 6 3S 2.64639 -3.29832 -3.34176 1.31282 1.75950 7 3PX -0.37090 0.46949 0.66275 0.35618 -0.94943 8 3PY -0.82441 -0.15099 1.61096 -0.78505 2.15150 9 3PZ 0.21405 0.25373 -0.32109 0.49136 -1.46754 10 4XX -0.01287 0.06743 0.02857 -0.04484 0.03054 11 4YY -0.04570 0.00261 0.01882 0.01990 -0.10170 12 4ZZ -0.02629 0.01288 0.00995 -0.04693 0.05707 13 4XY 0.07416 0.00133 -0.07039 0.01410 -0.05173 14 4XZ -0.00559 0.08584 0.05123 -0.05675 -0.05142 15 4YZ 0.01364 -0.01748 -0.03948 0.05077 -0.07791 16 2 C 1S -0.01479 -0.03724 0.02518 0.01848 0.01130 17 2S -0.34668 -0.95276 0.55451 0.51692 0.33704 18 2PX -0.16442 0.03039 0.05390 -0.02172 -0.12296 19 2PY -0.10504 0.02226 0.20020 0.01346 -0.00062 20 2PZ 0.05828 -0.03231 -0.04287 -0.03230 0.06694 21 3S 1.90215 3.77860 -3.33788 -1.31274 -1.83051 22 3PX 0.06323 -0.48935 0.02572 -0.62026 1.58615 23 3PY 0.87516 0.21990 -1.74351 -0.59861 1.53515 24 3PZ -0.26210 0.20083 0.32297 0.49202 -1.38364 25 4XX -0.04782 -0.06965 0.06893 0.04438 -0.04345 26 4YY 0.00524 -0.01121 -0.02144 -0.01946 0.11489 27 4ZZ -0.02322 -0.01794 0.00978 0.04692 -0.05988 28 4XY -0.07118 0.01202 0.04750 -0.01525 0.01198 29 4XZ -0.00788 0.08644 -0.06205 -0.07158 -0.03345 30 4YZ 0.01351 -0.01290 -0.01769 -0.02622 0.10001 31 3 C 1S 0.03334 0.02221 -0.02523 -0.01849 0.00942 32 2S 0.86033 0.53766 -0.55474 -0.51724 -0.06721 33 2PX -0.06451 0.14774 -0.20600 -0.00454 0.18117 34 2PY -0.04403 0.10714 0.02316 0.02507 -0.05499 35 2PZ 0.04408 -0.04998 0.04280 0.03195 -0.11386 36 3S -3.29836 -2.64660 3.34157 1.31292 -0.62523 37 3PX 0.15105 -0.82453 1.61088 0.78495 -0.93663 38 3PY 0.46942 0.37093 -0.66268 0.35618 -0.26463 39 3PZ -0.25378 0.21408 -0.32103 -0.49129 0.55222 40 4XX 0.00261 0.04570 -0.01881 0.01990 -0.00188 41 4YY 0.06744 0.01288 -0.02857 -0.04484 0.00701 42 4ZZ 0.01288 0.02629 -0.00995 -0.04693 -0.02437 43 4XY -0.00133 0.07416 -0.07038 -0.01410 -0.02010 44 4XZ -0.01748 -0.01365 0.03948 0.05076 0.02651 45 4YZ -0.08584 -0.00560 0.05122 0.05676 -0.13236 46 4 C 1S -0.03724 0.01479 -0.02518 0.01848 0.00799 47 2S -0.95275 0.34672 -0.55452 0.51695 -0.11170 48 2PX -0.02228 -0.10505 0.20020 -0.01347 -0.19026 49 2PY 0.03039 0.16441 -0.05390 -0.02172 0.03109 50 2PZ 0.03231 0.05829 -0.04287 0.03230 0.12332 51 3S 3.77853 -1.90242 3.33784 -1.31291 -0.39178 52 3PX -0.21975 0.87528 -1.74352 0.59855 0.98464 53 3PY -0.48932 -0.06319 -0.02573 -0.62023 -0.79576 54 3PZ -0.20089 -0.26211 0.32295 -0.49197 -0.73731 55 4XX -0.01121 -0.00524 0.02144 -0.01946 -0.00333 56 4YY -0.06964 0.04782 -0.06892 0.04438 -0.00048 57 4ZZ -0.01794 0.02322 -0.00979 0.04692 -0.01721 58 4XY -0.01202 -0.07119 0.04750 0.01525 0.02012 59 4XZ -0.01290 -0.01351 0.01769 -0.02622 0.06101 60 4YZ -0.08643 -0.00787 -0.06205 0.07158 0.10976 61 5 C 1S 0.02221 -0.03334 0.02523 -0.01849 0.01014 62 2S 0.53763 -0.86036 0.55472 -0.51724 0.34883 63 2PX -0.10715 -0.04403 0.02317 -0.02507 0.10884 64 2PY 0.14773 0.06449 0.20600 -0.00453 -0.06996 65 2PZ 0.04998 0.04407 0.04279 -0.03194 -0.08222 66 3S -2.64639 3.29853 -3.34154 1.31294 -1.75933 67 3PX -0.37090 0.46953 -0.66269 -0.35616 -0.94944 68 3PY -0.82445 -0.15092 -1.61085 0.78495 2.15153 69 3PZ -0.21405 -0.25374 -0.32102 0.49128 1.46751 70 4XX 0.01287 -0.06743 0.02857 -0.04484 -0.03054 71 4YY 0.04570 -0.00261 0.01882 0.01990 0.10170 72 4ZZ 0.02629 -0.01288 0.00994 -0.04693 -0.05707 73 4XY -0.07416 -0.00132 -0.07038 0.01410 0.05173 74 4XZ -0.00559 0.08584 -0.05122 0.05675 -0.05141 75 4YZ 0.01364 -0.01748 0.03948 -0.05077 -0.07791 76 6 C 1S 0.01479 0.03723 0.02518 0.01848 -0.01130 77 2S 0.34671 0.95272 0.55456 0.51694 -0.33703 78 2PX -0.16442 0.03039 -0.05390 0.02172 -0.12295 79 2PY -0.10505 0.02228 -0.20020 -0.01347 -0.00061 80 2PZ -0.05828 0.03231 -0.04287 -0.03231 -0.06694 81 3S -1.90228 -3.77837 -3.33801 -1.31288 1.83052 82 3PX 0.06322 -0.48935 -0.02575 0.62025 1.58616 83 3PY 0.87519 0.21975 1.74359 0.59857 1.53507 84 3PZ 0.26210 -0.20086 0.32299 0.49200 1.38362 85 4XX 0.04782 0.06964 0.06893 0.04438 0.04346 86 4YY -0.00524 0.01121 -0.02144 -0.01946 -0.11489 87 4ZZ 0.02322 0.01794 0.00979 0.04692 0.05987 88 4XY 0.07119 -0.01202 0.04750 -0.01525 -0.01198 89 4XZ -0.00787 0.08643 0.06205 0.07158 -0.03345 90 4YZ 0.01351 -0.01290 0.01769 0.02622 0.10001 91 7 C 1S -0.03334 -0.02221 -0.02523 -0.01849 -0.00942 92 2S -0.86035 -0.53762 -0.55477 -0.51723 0.06720 93 2PX -0.06450 0.14772 0.20602 0.00454 0.18116 94 2PY -0.04403 0.10714 -0.02316 -0.02507 -0.05499 95 2PZ -0.04407 0.04998 0.04280 0.03194 0.11386 96 3S 3.29846 2.64637 3.34178 1.31284 0.62520 97 3PX 0.15101 -0.82440 -1.61094 -0.78502 -0.93658 98 3PY 0.46945 0.37088 0.66271 -0.35618 -0.26468 99 3PZ 0.25378 -0.21405 -0.32104 -0.49133 -0.55221 100 4XX -0.00261 -0.04570 -0.01882 0.01990 0.00188 101 4YY -0.06743 -0.01288 -0.02856 -0.04484 -0.00701 102 4ZZ -0.01288 -0.02629 -0.00995 -0.04694 0.02436 103 4XY 0.00133 -0.07416 -0.07039 -0.01410 0.02010 104 4XZ -0.01748 -0.01365 -0.03948 -0.05077 0.02651 105 4YZ -0.08584 -0.00559 -0.05123 -0.05675 -0.13236 106 8 C 1S 0.03724 -0.01479 -0.02519 0.01848 -0.00799 107 2S 0.95274 -0.34670 -0.55457 0.51692 0.11173 108 2PX -0.02228 -0.10504 -0.20021 0.01347 -0.19026 109 2PY 0.03039 0.16441 0.05391 0.02172 0.03109 110 2PZ -0.03231 -0.05829 -0.04288 0.03231 -0.12332 111 3S -3.77850 1.90223 3.33808 -1.31280 0.39166 112 3PX -0.21973 0.87519 1.74364 -0.59863 0.98461 113 3PY -0.48933 -0.06320 0.02573 0.62030 -0.79575 114 3PZ 0.20089 0.26211 0.32301 -0.49205 0.73733 115 4XX 0.01121 0.00524 0.02144 -0.01946 0.00333 116 4YY 0.06964 -0.04782 -0.06893 0.04438 0.00049 117 4ZZ 0.01794 -0.02323 -0.00979 0.04692 0.01721 118 4XY 0.01202 0.07118 0.04750 0.01525 -0.02012 119 4XZ -0.01290 -0.01351 -0.01769 0.02622 0.06101 120 4YZ -0.08643 -0.00787 0.06205 -0.07158 0.10975 121 9 H 1S -0.11275 0.15516 0.24405 -0.35735 0.43871 122 2S -0.48800 0.09461 0.36060 -0.40943 0.59547 123 10 H 1S -0.07794 -0.17540 0.24343 0.35743 -0.40662 124 2S -0.45829 -0.19518 0.36005 0.40948 -0.56584 125 11 H 1S 0.15517 0.11277 -0.24403 -0.35734 0.22221 126 2S 0.09461 0.48802 -0.36059 -0.40941 0.18760 127 12 H 1S -0.17539 0.07795 -0.24342 0.35743 0.27586 128 2S -0.19516 0.45830 -0.36004 0.40947 0.26078 129 13 H 1S 0.11275 -0.15517 0.24403 -0.35733 -0.43873 130 2S 0.48800 -0.09463 0.36058 -0.40942 -0.59549 131 14 H 1S 0.07795 0.17538 0.24344 0.35743 0.40663 132 2S 0.45830 0.19515 0.36005 0.40948 0.56584 133 15 H 1S -0.15517 -0.11275 -0.24404 -0.35734 -0.22222 134 2S -0.09462 -0.48799 -0.36062 -0.40943 -0.18760 135 16 H 1S 0.17539 -0.07794 -0.24344 0.35745 -0.27585 136 2S 0.19516 -0.45828 -0.36008 0.40949 -0.26077 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.22197 1.45518 1.46733 1.53198 1.54130 1 1 C 1S 0.00942 -0.00422 -0.00110 0.01417 -0.01169 2 2S -0.06723 -0.08866 -0.14389 0.59617 -0.27426 3 2PX -0.05499 0.01485 0.05028 -0.21449 0.03127 4 2PY -0.18116 0.01158 0.01823 0.14583 -0.00493 5 2PZ 0.11386 -0.07595 0.07247 -0.13097 0.05213 6 3S -0.62514 0.17370 -0.02426 -1.00287 1.25456 7 3PX -0.26465 0.00297 -0.32222 1.25179 -0.63514 8 3PY 0.93661 -0.05688 -0.00151 -0.34910 0.34624 9 3PZ -0.55227 0.02782 -0.05984 1.01574 -0.36701 10 4XX 0.00702 0.20372 -0.11884 -0.02120 -0.01754 11 4YY -0.00188 -0.07691 0.08962 0.03184 -0.07264 12 4ZZ -0.02437 -0.15097 0.01556 0.01052 0.10528 13 4XY 0.02010 -0.07462 0.10622 0.03178 0.07212 14 4XZ 0.13236 -0.19407 0.23627 -0.03771 0.08297 15 4YZ 0.02651 -0.08926 0.10273 -0.10836 -0.00863 16 2 C 1S 0.00799 -0.00371 0.00104 0.01434 0.00737 17 2S -0.11172 -0.07958 0.14144 0.59665 0.08114 18 2PX 0.03110 0.00904 -0.03898 -0.25055 0.05450 19 2PY 0.19025 -0.01675 0.03559 -0.05776 0.07162 20 2PZ -0.12333 0.07615 0.07185 0.13054 0.07402 21 3S -0.39173 0.11189 0.02901 -1.02315 -0.70972 22 3PX -0.79579 0.05315 0.29365 1.27742 0.34750 23 3PY -0.98456 0.07539 -0.11901 -0.12546 0.13184 24 3PZ 0.73734 -0.05127 -0.05525 -1.01368 -0.25390 25 4XX -0.00048 0.20962 0.15358 -0.02777 0.32824 26 4YY -0.00333 -0.08316 -0.12484 0.04650 -0.03482 27 4ZZ -0.01722 -0.15068 -0.01518 0.00216 -0.28989 28 4XY -0.02012 -0.05587 -0.00446 0.00206 0.08196 29 4XZ -0.10976 0.14793 0.18208 -0.00113 0.19324 30 4YZ 0.06101 -0.15419 -0.18196 -0.11312 -0.11205 31 3 C 1S 0.01014 -0.00422 0.00110 -0.01417 0.00134 32 2S 0.34884 -0.08864 0.14390 -0.59621 -0.07562 33 2PX -0.06995 -0.01158 0.01823 0.14583 0.10559 34 2PY -0.10884 0.01484 -0.05029 0.21447 0.04787 35 2PZ 0.08222 0.07595 0.07247 -0.13097 0.05477 36 3S -1.75946 0.17361 0.02426 1.00316 -0.04776 37 3PX 2.15148 0.05684 -0.00150 -0.34923 0.08109 38 3PY 0.94948 0.00302 0.32223 -1.25189 -0.07945 39 3PZ -1.46754 -0.02784 -0.05984 1.01583 -0.06932 40 4XX 0.10170 -0.07692 -0.08961 -0.03183 0.02911 41 4YY -0.03054 0.20373 0.11883 0.02119 0.26145 42 4ZZ -0.05707 -0.15097 -0.01556 -0.01052 -0.27703 43 4XY -0.05172 0.07462 0.10621 0.03178 0.19406 44 4XZ 0.07791 -0.08927 -0.10273 0.10835 -0.04439 45 4YZ -0.05142 0.19408 0.23626 -0.03772 0.20840 46 4 C 1S -0.01130 -0.00371 -0.00104 -0.01434 -0.00923 47 2S -0.33702 -0.07956 -0.14145 -0.59661 -0.27306 48 2PX -0.00061 0.01675 0.03558 -0.05776 -0.03687 49 2PY 0.12296 0.00903 0.03898 0.25053 0.07001 50 2PZ 0.06694 -0.07615 0.07186 0.13054 0.01532 51 3S 1.83048 0.11180 -0.02898 1.02289 1.04057 52 3PX 1.53511 -0.07537 -0.11901 -0.12555 0.02189 53 3PY -1.58618 0.05320 -0.29368 -1.27720 -0.62868 54 3PZ -1.38365 0.05131 -0.05526 -1.01355 -0.27421 55 4XX -0.11489 -0.08315 0.12484 -0.04649 -0.04891 56 4YY 0.04346 0.20961 -0.15359 0.02775 0.12444 57 4ZZ 0.05987 -0.15068 0.01519 -0.00215 -0.05569 58 4XY 0.01198 0.05587 -0.00446 0.00207 0.03786 59 4XZ -0.10001 -0.15418 0.18196 0.11311 -0.04425 60 4YZ -0.03345 -0.14792 0.18208 -0.00112 -0.02577 61 5 C 1S -0.00942 -0.00422 -0.00110 0.01417 0.01169 62 2S 0.06719 -0.08867 -0.14389 0.59614 0.27428 63 2PX -0.05498 -0.01485 -0.05029 0.21448 0.03130 64 2PY -0.18116 -0.01158 -0.01823 -0.14584 -0.00495 65 2PZ -0.11386 -0.07595 0.07247 -0.13097 -0.05215 66 3S 0.62532 0.17370 -0.02430 -1.00276 -1.25433 67 3PX -0.26470 -0.00295 0.32220 -1.25181 -0.63522 68 3PY 0.93658 0.05686 0.00151 0.34907 0.34609 69 3PZ 0.55223 0.02781 -0.05983 1.01571 0.36701 70 4XX -0.00702 0.20372 -0.11883 -0.02120 0.01753 71 4YY 0.00188 -0.07691 0.08962 0.03181 0.07264 72 4ZZ 0.02437 -0.15097 0.01556 0.01054 -0.10527 73 4XY -0.02010 -0.07462 0.10621 0.03179 -0.07211 74 4XZ 0.13236 0.19407 -0.23627 0.03771 0.08297 75 4YZ 0.02651 0.08926 -0.10273 0.10837 -0.00861 76 6 C 1S -0.00799 -0.00371 0.00104 0.01434 -0.00737 77 2S 0.11174 -0.07958 0.14144 0.59665 -0.08102 78 2PX 0.03110 -0.00904 0.03898 0.25053 0.05453 79 2PY 0.19026 0.01675 -0.03558 0.05775 0.07163 80 2PZ 0.12333 0.07615 0.07185 0.13055 -0.07400 81 3S 0.39164 0.11187 0.02900 -1.02321 0.70924 82 3PX -0.79577 -0.05318 -0.29365 -1.27737 0.34719 83 3PY -0.98465 -0.07540 0.11902 0.12542 0.13172 84 3PZ -0.73736 -0.05129 -0.05525 -1.01368 0.25364 85 4XX 0.00048 0.20962 0.15358 -0.02773 -0.32825 86 4YY 0.00333 -0.08316 -0.12484 0.04650 0.03484 87 4ZZ 0.01722 -0.15068 -0.01518 0.00211 0.28987 88 4XY 0.02012 -0.05587 -0.00446 0.00208 -0.08195 89 4XZ -0.10975 -0.14792 -0.18208 0.00110 0.19324 90 4YZ 0.06101 0.15419 0.18195 0.11312 -0.11205 91 7 C 1S -0.01014 -0.00422 0.00110 -0.01417 -0.00135 92 2S -0.34885 -0.08864 0.14390 -0.59622 0.07549 93 2PX -0.06995 0.01158 -0.01823 -0.14584 0.10557 94 2PY -0.10884 -0.01484 0.05028 -0.21449 0.04783 95 2PZ -0.08222 0.07595 0.07247 -0.13097 -0.05479 96 3S 1.75945 0.17361 0.02427 1.00309 0.04819 97 3PX 2.15152 -0.05684 0.00151 0.34921 0.08130 98 3PY 0.94945 -0.00301 -0.32219 1.25189 -0.07918 99 3PZ 1.46756 -0.02784 -0.05983 1.01582 0.06957 100 4XX -0.10170 -0.07692 -0.08961 -0.03182 -0.02911 101 4YY 0.03054 0.20372 0.11883 0.02122 -0.26145 102 4ZZ 0.05707 -0.15097 -0.01556 -0.01057 0.27703 103 4XY 0.05173 0.07462 0.10621 0.03181 -0.19405 104 4XZ 0.07791 0.08927 0.10273 -0.10836 -0.04440 105 4YZ -0.05141 -0.19407 -0.23626 0.03770 0.20840 106 8 C 1S 0.01130 -0.00371 -0.00104 -0.01434 0.00923 107 2S 0.33704 -0.07956 -0.14144 -0.59665 0.27304 108 2PX -0.00061 -0.01675 -0.03558 0.05775 -0.03686 109 2PY 0.12296 -0.00903 -0.03898 -0.25054 0.06999 110 2PZ -0.06694 -0.07615 0.07186 0.13055 -0.01531 111 3S -1.83055 0.11179 -0.02901 1.02297 -1.04075 112 3PX 1.53510 0.07535 0.11900 0.12553 0.02202 113 3PY -1.58617 -0.05319 0.29363 1.27723 -0.62870 114 3PZ 1.38368 0.05130 -0.05525 -1.01359 0.27422 115 4XX 0.11489 -0.08315 0.12484 -0.04650 0.04890 116 4YY -0.04346 0.20962 -0.15360 0.02776 -0.12444 117 4ZZ -0.05987 -0.15068 0.01520 -0.00215 0.05569 118 4XY -0.01198 0.05588 -0.00446 0.00207 -0.03786 119 4XZ -0.10001 0.15419 -0.18196 -0.11312 -0.04426 120 4YZ -0.03345 0.14791 -0.18208 0.00111 -0.02577 121 9 H 1S 0.22222 0.01934 0.07172 -0.23653 0.05485 122 2S 0.18760 -0.10962 0.07583 -0.54462 0.17296 123 10 H 1S 0.27586 0.01612 -0.07081 -0.23135 -0.07254 124 2S 0.26079 -0.11625 -0.07356 -0.53704 -0.09182 125 11 H 1S -0.43872 0.01934 -0.07172 0.23655 -0.05018 126 2S -0.59549 -0.10963 -0.07583 0.54464 0.00121 127 12 H 1S 0.40663 0.01612 0.07081 0.23133 0.01913 128 2S 0.56586 -0.11626 0.07357 0.53696 0.14595 129 13 H 1S -0.22223 0.01934 0.07172 -0.23654 -0.05487 130 2S -0.18763 -0.10961 0.07582 -0.54463 -0.17300 131 14 H 1S -0.27585 0.01612 -0.07081 -0.23134 0.07250 132 2S -0.26078 -0.11626 -0.07356 -0.53701 0.09172 133 15 H 1S 0.43872 0.01934 -0.07171 0.23655 0.05023 134 2S 0.59548 -0.10962 -0.07582 0.54464 -0.00109 135 16 H 1S -0.40663 0.01612 0.07081 0.23132 -0.01912 136 2S -0.56585 -0.11626 0.07356 0.53696 -0.14593 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.54130 1.54766 1.55910 1.62803 1.62803 1 1 C 1S -0.00134 -0.00546 -0.04417 0.00462 -0.01337 2 2S 0.07556 -0.00005 -0.82415 0.09905 -0.11680 3 2PX -0.04782 -0.08973 0.05987 -0.04423 -0.09957 4 2PY 0.10558 -0.00051 -0.05860 0.04124 -0.12684 5 2PZ 0.05478 -0.00988 0.04719 -0.01673 -0.01388 6 3S 0.04775 0.59565 5.72712 -0.83767 1.29284 7 3PX 0.07917 0.57075 -1.99381 1.64991 -0.63586 8 3PY 0.08113 0.11981 3.00411 -0.05811 -0.07461 9 3PZ -0.06943 0.02130 -2.18410 0.35320 -0.21046 10 4XX -0.26143 -0.05831 0.01051 0.03587 0.09772 11 4YY -0.02906 -0.19754 -0.08950 -0.31063 -0.09588 12 4ZZ 0.27696 0.26542 0.10536 0.24914 -0.02329 13 4XY 0.19403 0.10480 0.01675 0.06384 0.03230 14 4XZ 0.20839 0.05817 -0.01305 -0.03211 -0.10598 15 4YZ 0.04442 -0.10566 -0.04669 -0.20807 -0.11027 16 2 C 1S 0.00923 0.00502 0.04422 -0.00538 -0.01303 17 2S 0.27302 -0.01903 0.82531 -0.10660 -0.11008 18 2PX -0.07002 0.09142 -0.07802 0.05379 -0.04911 19 2PY -0.03685 -0.03160 -0.03218 0.03137 0.15334 20 2PZ 0.01531 -0.01405 0.04687 -0.01612 0.01515 21 3S -1.04041 -0.56499 -5.72658 0.91137 1.23850 22 3PX 0.62875 -0.52734 2.96297 -1.58692 -0.47169 23 3PY 0.02183 0.32466 2.05759 0.56878 0.27270 24 3PZ -0.27417 0.05350 -2.18398 0.36415 0.18688 25 4XX -0.12447 0.13990 0.01104 0.05279 0.05050 26 4YY 0.04887 0.11528 0.06742 0.22279 -0.06340 27 4ZZ 0.05576 -0.26541 -0.10463 -0.25129 -0.01005 28 4XY 0.03782 0.13155 0.05269 0.17728 -0.10962 29 4XZ -0.02580 0.09319 0.00371 0.05057 0.05615 30 4YZ 0.04424 0.08053 0.05014 0.19621 -0.15334 31 3 C 1S -0.01169 0.00537 -0.04418 0.01337 0.00462 32 2S -0.27425 -0.00164 -0.82411 0.11683 0.09907 33 2PX 0.00494 -0.00042 0.05858 -0.12684 -0.04125 34 2PY 0.03126 0.08984 0.05969 0.09957 -0.04422 35 2PZ -0.05214 -0.00999 -0.04717 -0.01388 0.01673 36 3S 1.25447 -0.58392 5.72816 -1.29315 -0.83788 37 3PX -0.34612 0.11376 -3.00433 -0.07448 0.05824 38 3PY -0.63500 -0.57485 -1.99261 0.63594 1.64997 39 3PZ 0.36695 0.02573 2.18402 -0.21054 -0.35328 40 4XX -0.07268 0.19734 -0.08991 0.09588 -0.31064 41 4YY -0.01755 0.05826 0.01039 -0.09772 0.03588 42 4ZZ 0.10534 -0.26513 0.10592 0.02328 0.24914 43 4XY -0.07214 0.10470 -0.01696 0.03230 -0.06385 44 4XZ -0.00864 0.10558 -0.04691 0.11028 -0.20806 45 4YZ -0.08299 0.05813 0.01293 -0.10598 0.03210 46 4 C 1S 0.00737 -0.00493 0.04423 0.01303 -0.00539 47 2S 0.08106 0.02077 0.82528 0.11002 -0.10664 48 2PX -0.07161 -0.03154 0.03225 0.15334 -0.03137 49 2PY 0.05454 -0.09158 -0.07784 0.04912 0.05380 50 2PZ -0.07401 -0.01416 -0.04685 0.01516 0.01612 51 3S -0.70952 0.55313 -5.72776 -1.23819 0.91164 52 3PX -0.13181 0.32056 -2.05821 0.27282 -0.56871 53 3PY 0.34716 0.53349 2.96196 0.47149 -1.58708 54 3PZ 0.25372 0.05796 2.18395 0.18672 -0.36426 55 4XX -0.03480 -0.11514 0.06766 0.06340 0.22279 56 4YY 0.32828 -0.13984 0.01133 -0.05050 0.05280 57 4ZZ -0.28995 0.26516 -0.10519 0.01007 -0.25129 58 4XY -0.08198 0.13142 -0.05297 -0.10962 -0.17728 59 4XZ -0.11204 -0.08045 0.05032 0.15334 0.19622 60 4YZ -0.19326 0.09315 -0.00390 0.05615 -0.05057 61 5 C 1S 0.00135 -0.00546 -0.04417 -0.00461 0.01337 62 2S -0.07554 -0.00010 -0.82417 -0.09902 0.11686 63 2PX -0.04787 0.08971 -0.05989 -0.04421 -0.09957 64 2PY 0.10558 0.00056 0.05859 0.04124 -0.12685 65 2PZ -0.05478 -0.00990 0.04719 0.01673 0.01388 66 3S -0.04823 0.59567 5.72705 0.83759 -1.29341 67 3PX 0.07942 -0.57069 1.99385 1.64984 -0.63607 68 3PY 0.08129 -0.11979 -3.00416 -0.05809 -0.07433 69 3PZ 0.06948 0.02131 -2.18410 -0.35312 0.21065 70 4XX 0.26146 -0.05818 0.01051 -0.03588 -0.09772 71 4YY 0.02916 -0.19753 -0.08949 0.31065 0.09589 72 4ZZ -0.27709 0.26529 0.10536 -0.24914 0.02327 73 4XY -0.19409 0.10471 0.01674 -0.06384 -0.03230 74 4XZ 0.20842 -0.05808 0.01304 -0.03210 -0.10599 75 4YZ 0.04437 0.10569 0.04668 -0.20805 -0.11028 76 6 C 1S -0.00924 0.00502 0.04422 0.00538 0.01303 77 2S -0.27307 -0.01917 0.82531 0.10663 0.10999 78 2PX -0.06998 -0.09146 0.07801 0.05381 -0.04912 79 2PY -0.03687 0.03158 0.03218 0.03136 0.15334 80 2PZ -0.01531 -0.01405 0.04687 0.01612 -0.01516 81 3S 1.04092 -0.56450 -5.72670 -0.91144 -1.23788 82 3PX 0.62862 0.52766 -2.96301 -1.58701 -0.47134 83 3PY 0.02209 -0.32467 -2.05754 0.56885 0.27288 84 3PZ 0.27425 0.05362 -2.18400 -0.36419 -0.18664 85 4XX 0.12440 0.13998 0.01106 -0.05280 -0.05050 86 4YY -0.04893 0.11525 0.06742 -0.22278 0.06340 87 4ZZ -0.05562 -0.26545 -0.10465 0.25129 0.01006 88 4XY -0.03789 0.13154 0.05270 -0.17727 0.10962 89 4XZ -0.02575 -0.09321 -0.00371 0.05057 0.05616 90 4YZ 0.04428 -0.08051 -0.05015 0.19623 -0.15334 91 7 C 1S 0.01169 0.00537 -0.04418 -0.01337 -0.00461 92 2S 0.27429 -0.00150 -0.82409 -0.11687 -0.09898 93 2PX 0.00495 0.00042 -0.05859 -0.12686 -0.04124 94 2PY 0.03131 -0.08983 -0.05969 0.09957 -0.04421 95 2PZ 0.05215 -0.00997 -0.04716 0.01387 -0.01673 96 3S -1.25438 -0.58456 5.72807 1.29323 0.83729 97 3PX -0.34619 -0.11393 3.00426 -0.07447 0.05797 98 3PY -0.63536 0.57453 1.99273 0.63603 1.64969 99 3PZ -0.36707 0.02554 2.18402 0.21060 0.35305 100 4XX 0.07259 0.19738 -0.08987 -0.09587 0.31065 101 4YY 0.01752 0.05827 0.01040 0.09771 -0.03589 102 4ZZ -0.10521 -0.26519 0.10587 -0.02329 -0.24914 103 4XY 0.07208 0.10474 -0.01694 -0.03230 0.06384 104 4XZ -0.00859 -0.10558 0.04690 0.11028 -0.20805 105 4YZ -0.08296 -0.05817 -0.01294 -0.10598 0.03211 106 8 C 1S -0.00737 -0.00493 0.04423 -0.01303 0.00538 107 2S -0.08109 0.02072 0.82526 -0.11007 0.10657 108 2PX -0.07163 0.03150 -0.03225 0.15335 -0.03137 109 2PY 0.05450 0.09160 0.07785 0.04911 0.05380 110 2PZ 0.07401 -0.01412 -0.04685 -0.01515 -0.01612 111 3S 0.70941 0.55351 -5.72762 1.23829 -0.91110 112 3PX -0.13173 -0.32064 2.05808 0.27280 -0.56889 113 3PY 0.34747 -0.53330 -2.96201 0.47156 -1.58677 114 3PZ -0.25381 0.05782 2.18395 -0.18681 0.36409 115 4XX 0.03486 -0.11513 0.06764 -0.06340 -0.22279 116 4YY -0.32822 -0.14001 0.01132 0.05049 -0.05279 117 4ZZ 0.28982 0.26531 -0.10516 -0.01006 0.25129 118 4XY 0.08192 0.13147 -0.05295 0.10961 0.17729 119 4XZ -0.11207 0.08039 -0.05030 0.15335 0.19622 120 4YZ -0.19320 -0.09323 0.00389 0.05614 -0.05056 121 9 H 1S 0.05024 -0.16126 0.29633 -0.31707 0.05851 122 2S -0.00110 -0.22277 0.74384 -0.50285 0.07725 123 10 H 1S -0.01916 0.16873 -0.29695 0.31999 0.04007 124 2S -0.14598 0.24023 -0.74460 0.50679 0.04729 125 11 H 1S 0.05481 0.16188 0.29599 -0.05851 -0.31708 126 2S 0.17290 0.22428 0.74338 -0.07727 -0.50287 127 12 H 1S -0.07247 -0.16935 -0.29662 -0.04004 0.32001 128 2S -0.09170 -0.24176 -0.74415 -0.04722 0.50683 129 13 H 1S -0.05017 -0.16128 0.29633 0.31706 -0.05854 130 2S 0.00120 -0.22276 0.74387 0.50281 -0.07732 131 14 H 1S 0.01909 0.16874 -0.29695 -0.32000 -0.04003 132 2S 0.14590 0.24031 -0.74460 -0.50682 -0.04719 133 15 H 1S -0.05491 0.16185 0.29601 0.05853 0.31705 134 2S -0.17305 0.22419 0.74342 0.07730 0.50278 135 16 H 1S 0.07256 -0.16931 -0.29664 0.04005 -0.31998 136 2S 0.09182 -0.24171 -0.74418 0.04725 -0.50676 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.65606 1.75052 1.84604 1.84604 1.85465 1 1 C 1S -0.00066 0.01249 -0.01056 -0.00546 -0.00134 2 2S 0.15434 0.17651 0.08986 0.23219 0.14076 3 2PX 0.09572 -0.01154 -0.13458 -0.00727 -0.04087 4 2PY 0.11508 0.07092 0.03401 0.14408 -0.03464 5 2PZ -0.03167 0.05087 -0.06042 -0.06462 -0.01527 6 3S -0.20951 -2.13958 0.50245 -0.31104 0.02059 7 3PX -0.16194 1.59842 0.16368 -0.18014 0.18112 8 3PY -0.15440 -0.61177 0.53261 0.03616 0.08399 9 3PZ -0.01396 0.57630 -0.28002 -0.19989 0.17294 10 4XX 0.14070 -0.05356 -0.16854 0.19939 0.04185 11 4YY -0.20081 -0.22317 0.15571 -0.27569 0.12894 12 4ZZ 0.10303 0.24629 0.06327 0.10149 -0.11476 13 4XY 0.03273 0.09718 -0.02801 0.13775 -0.27717 14 4XZ -0.00866 0.09854 -0.05791 -0.08305 0.08341 15 4YZ 0.21697 -0.10931 -0.14644 0.23594 0.10860 16 2 C 1S -0.00070 -0.01249 0.01178 -0.00157 -0.00146 17 2S 0.15397 -0.17769 -0.16236 0.18781 0.13864 18 2PX 0.04662 0.03689 0.14959 -0.00960 -0.02503 19 2PY -0.14186 0.06262 0.02752 -0.12968 0.04722 20 2PZ 0.03202 0.05063 -0.07843 0.04063 0.01516 21 3S -0.20173 2.13999 -0.36781 -0.46262 0.03756 22 3PX -0.10076 -1.71233 0.10368 -0.15595 0.12691 23 3PY 0.20508 0.01839 0.51109 0.21830 -0.14788 24 3PZ 0.01543 0.57541 -0.33227 0.09321 -0.16727 25 4XX 0.07550 0.13389 0.08398 0.08678 0.21822 26 4YY -0.13415 0.14285 -0.04571 -0.15374 -0.04703 27 4ZZ 0.10168 -0.24652 -0.09424 0.07360 -0.11490 28 4XY -0.15816 0.13833 -0.04207 -0.32117 0.23643 29 4XZ 0.08835 0.13221 -0.05547 0.15472 -0.03704 30 4YZ 0.19901 0.06350 0.08483 0.23093 0.13179 31 3 C 1S -0.00066 0.01249 -0.00546 0.01056 -0.00134 32 2S 0.15432 0.17650 0.23218 -0.08987 0.14078 33 2PX -0.11507 -0.07092 -0.14407 0.03400 0.03464 34 2PY 0.09573 -0.01154 -0.00727 0.13459 -0.04086 35 2PZ 0.03167 -0.05087 0.06462 -0.06042 0.01527 36 3S -0.20948 -2.13956 -0.31102 -0.50243 0.02048 37 3PX 0.15439 0.61176 -0.03616 0.53261 -0.08396 38 3PY -0.16200 1.59838 -0.18017 -0.16371 0.18111 39 3PZ 0.01400 -0.57629 0.19991 -0.28001 -0.17296 40 4XX -0.20079 -0.22316 -0.27570 -0.15572 0.12891 41 4YY 0.14070 -0.05355 0.19939 0.16854 0.04188 42 4ZZ 0.10302 0.24628 0.10149 -0.06326 -0.11476 43 4XY -0.03273 -0.09717 -0.13777 -0.02804 0.27716 44 4XZ 0.21698 -0.10929 0.23593 0.14644 0.10863 45 4YZ 0.00866 -0.09853 0.08306 -0.05791 -0.08341 46 4 C 1S -0.00070 -0.01249 -0.00157 -0.01177 -0.00146 47 2S 0.15395 -0.17769 0.18779 0.16236 0.13867 48 2PX 0.14186 -0.06262 0.12968 0.02752 -0.04722 49 2PY 0.04663 0.03689 -0.00960 -0.14959 -0.02504 50 2PZ -0.03202 -0.05063 -0.04063 -0.07843 -0.01517 51 3S -0.20173 2.13999 -0.46259 0.36779 0.03752 52 3PX -0.20508 -0.01840 -0.21832 0.51109 0.14793 53 3PY -0.10076 -1.71230 -0.15598 -0.10366 0.12691 54 3PZ -0.01545 -0.57542 -0.09323 -0.33227 0.16724 55 4XX -0.13415 0.14284 -0.15374 0.04571 -0.04704 56 4YY 0.07549 0.13389 0.08677 -0.08399 0.21821 57 4ZZ 0.10169 -0.24651 0.07361 0.09425 -0.11489 58 4XY 0.15816 -0.13832 0.32120 -0.04205 -0.23641 59 4XZ 0.19901 0.06349 0.23092 -0.08484 0.13180 60 4YZ -0.08835 -0.13220 -0.15472 -0.05546 0.03702 61 5 C 1S -0.00066 0.01249 0.01056 0.00546 -0.00134 62 2S 0.15434 0.17651 -0.08987 -0.23220 0.14075 63 2PX -0.09572 0.01154 -0.13459 -0.00727 0.04085 64 2PY -0.11507 -0.07092 0.03400 0.14408 0.03465 65 2PZ -0.03168 0.05087 0.06042 0.06462 -0.01526 66 3S -0.20948 -2.13954 -0.50246 0.31105 0.02050 67 3PX 0.16201 -1.59839 0.16369 -0.18014 -0.18109 68 3PY 0.15439 0.61178 0.53262 0.03617 -0.08391 69 3PZ -0.01398 0.57629 0.28001 0.19989 0.17298 70 4XX 0.14070 -0.05355 0.16854 -0.19939 0.04187 71 4YY -0.20078 -0.22317 -0.15573 0.27569 0.12893 72 4ZZ 0.10301 0.24628 -0.06325 -0.10148 -0.11477 73 4XY 0.03272 0.09718 0.02805 -0.13775 -0.27717 74 4XZ 0.00866 -0.09854 -0.05791 -0.08305 -0.08341 75 4YZ -0.21698 0.10931 -0.14643 0.23594 -0.10862 76 6 C 1S -0.00070 -0.01249 -0.01178 0.00157 -0.00146 77 2S 0.15397 -0.17769 0.16235 -0.18781 0.13865 78 2PX -0.04662 -0.03689 0.14959 -0.00960 0.02505 79 2PY 0.14186 -0.06262 0.02753 -0.12968 -0.04722 80 2PZ 0.03202 0.05063 0.07843 -0.04063 0.01517 81 3S -0.20178 2.13999 0.36780 0.46261 0.03763 82 3PX 0.10068 1.71231 0.10368 -0.15595 -0.12691 83 3PY -0.20506 -0.01841 0.51107 0.21830 0.14797 84 3PZ 0.01541 0.57540 0.33228 -0.09321 -0.16721 85 4XX 0.07549 0.13390 -0.08400 -0.08678 0.21820 86 4YY -0.13416 0.14284 0.04571 0.15374 -0.04702 87 4ZZ 0.10170 -0.24652 0.09425 -0.07360 -0.11489 88 4XY -0.15817 0.13832 0.04204 0.32117 0.23643 89 4XZ -0.08834 -0.13221 -0.05546 0.15472 0.03703 90 4YZ -0.19900 -0.06349 0.08485 0.23093 -0.13177 91 7 C 1S -0.00066 0.01249 0.00546 -0.01056 -0.00134 92 2S 0.15432 0.17650 -0.23221 0.08986 0.14075 93 2PX 0.11507 0.07091 -0.14407 0.03401 -0.03465 94 2PY -0.09572 0.01154 -0.00728 0.13459 0.04086 95 2PZ 0.03167 -0.05087 -0.06462 0.06042 0.01527 96 3S -0.20942 -2.13955 0.31103 0.50243 0.02053 97 3PX -0.15439 -0.61176 -0.03618 0.53261 0.08395 98 3PY 0.16204 -1.59839 -0.18013 -0.16371 -0.18114 99 3PZ 0.01401 -0.57630 -0.19988 0.28001 -0.17299 100 4XX -0.20080 -0.22317 0.27568 0.15571 0.12895 101 4YY 0.14070 -0.05355 -0.19939 -0.16854 0.04185 102 4ZZ 0.10302 0.24628 -0.10148 0.06327 -0.11477 103 4XY -0.03273 -0.09717 0.13773 0.02803 0.27718 104 4XZ -0.21698 0.10930 0.23594 0.14644 -0.10860 105 4YZ -0.00867 0.09853 0.08305 -0.05791 0.08342 106 8 C 1S -0.00070 -0.01249 0.00157 0.01177 -0.00146 107 2S 0.15395 -0.17769 -0.18782 -0.16236 0.13864 108 2PX -0.14185 0.06262 0.12967 0.02752 0.04723 109 2PY -0.04662 -0.03689 -0.00961 -0.14959 0.02504 110 2PZ -0.03202 -0.05063 0.04064 0.07843 -0.01516 111 3S -0.20169 2.14002 0.46260 -0.36779 0.03760 112 3PX 0.20509 0.01841 -0.21830 0.51108 -0.14796 113 3PY 0.10077 1.71233 -0.15595 -0.10365 -0.12693 114 3PZ -0.01546 -0.57545 0.09320 0.33227 0.16726 115 4XX -0.13416 0.14285 0.15374 -0.04570 -0.04702 116 4YY 0.07550 0.13389 -0.08680 0.08399 0.21820 117 4ZZ 0.10169 -0.24652 -0.07359 -0.09426 -0.11490 118 4XY 0.15817 -0.13833 -0.32115 0.04205 -0.23645 119 4XZ -0.19901 -0.06349 0.23094 -0.08484 -0.13177 120 4YZ 0.08835 0.13220 -0.15472 -0.05546 -0.03705 121 9 H 1S -0.01658 -0.24677 0.08762 0.13407 -0.18758 122 2S 0.12959 -0.44045 0.03818 0.14063 -0.04063 123 10 H 1S -0.01537 0.24714 -0.12835 0.09694 -0.18646 124 2S 0.13120 0.44048 -0.08407 0.11938 -0.03775 125 11 H 1S -0.01656 -0.24676 0.13408 -0.08761 -0.18758 126 2S 0.12962 -0.44044 0.14064 -0.03817 -0.04062 127 12 H 1S -0.01537 0.24713 0.09695 0.12835 -0.18645 128 2S 0.13121 0.44047 0.11939 0.08406 -0.03774 129 13 H 1S -0.01656 -0.24677 -0.08761 -0.13407 -0.18759 130 2S 0.12962 -0.44045 -0.03818 -0.14063 -0.04063 131 14 H 1S -0.01539 0.24713 0.12836 -0.09693 -0.18645 132 2S 0.13118 0.44047 0.08407 -0.11938 -0.03774 133 15 H 1S -0.01656 -0.24678 -0.13406 0.08761 -0.18760 134 2S 0.12963 -0.44045 -0.14062 0.03817 -0.04064 135 16 H 1S -0.01537 0.24714 -0.09692 -0.12835 -0.18646 136 2S 0.13121 0.44048 -0.11938 -0.08406 -0.03776 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.93393 1.97730 1.97730 1.98779 2.03163 1 1 C 1S -0.01587 0.01363 0.01902 -0.01591 0.00019 2 2S -0.07105 -0.06378 0.28358 -0.24973 0.15649 3 2PX 0.07598 -0.07893 -0.02756 0.09319 -0.11729 4 2PY 0.01877 -0.10558 0.08687 -0.05445 -0.02386 5 2PZ 0.02912 0.02114 -0.09088 0.06084 -0.00523 6 3S 0.19953 -0.24456 -1.43827 0.62489 -0.19333 7 3PX 0.03530 -0.41894 0.20704 0.09968 -0.14565 8 3PY -0.09432 0.28261 -0.79731 0.13183 -0.02554 9 3PZ 0.05100 -0.57439 0.69945 -0.06896 -0.36493 10 4XX 0.16864 -0.20761 -0.08698 0.25145 -0.11621 11 4YY -0.14014 0.02591 0.04507 -0.10782 -0.13117 12 4ZZ -0.08397 0.24588 0.03147 -0.17712 0.25042 13 4XY 0.02712 0.15493 -0.05357 -0.02355 0.25388 14 4XZ 0.25789 -0.23007 -0.27088 0.18471 -0.04101 15 4YZ -0.15879 0.12089 0.02151 -0.12582 0.11263 16 2 C 1S -0.01583 0.01251 -0.01982 0.01590 0.00007 17 2S -0.07051 -0.08045 -0.27966 0.25032 0.15528 18 2PX 0.06372 -0.03090 0.05940 -0.10733 -0.09992 19 2PY -0.04543 0.13091 0.06307 -0.01586 0.06530 20 2PZ -0.02903 -0.02629 -0.08958 0.06060 0.00495 21 3S 0.19540 -0.16186 1.45270 -0.62539 -0.18842 22 3PX 0.06961 -0.51964 -0.45833 -0.04506 -0.12560 23 3PY 0.07747 -0.14850 -0.65580 0.15986 0.07562 24 3PZ -0.05324 0.61378 0.66532 -0.06642 0.36553 25 4XX 0.11133 -0.26566 0.05314 -0.21851 -0.26766 26 4YY -0.08233 0.08655 -0.00020 0.07339 0.02123 27 4ZZ -0.08449 0.24359 -0.04640 0.17867 0.24932 28 4XY -0.14186 -0.02607 -0.09085 0.12365 -0.19155 29 4XZ -0.29785 0.24241 -0.27366 0.21808 0.07787 30 4YZ -0.05295 0.03257 0.07747 0.04950 0.08875 31 3 C 1S -0.01587 0.01902 -0.01363 0.01591 -0.00019 32 2S -0.07104 0.28360 0.06379 0.24974 -0.15648 33 2PX -0.01878 -0.08687 -0.10557 -0.05445 -0.02386 34 2PY 0.07598 -0.02757 0.07893 -0.09319 0.11729 35 2PZ -0.02912 0.09088 0.02113 0.06084 -0.00523 36 3S 0.19951 -1.43827 0.24457 -0.62491 0.19335 37 3PX 0.09432 0.79733 0.28260 0.13182 -0.02553 38 3PY 0.03533 0.20703 0.41893 -0.09965 0.14565 39 3PZ -0.05102 -0.69945 -0.57438 -0.06897 -0.36494 40 4XX -0.14014 0.04507 -0.02592 0.10782 0.13116 41 4YY 0.16863 -0.08699 0.20761 -0.25144 0.11622 42 4ZZ -0.08397 0.03148 -0.24588 0.17712 -0.25042 43 4XY -0.02713 0.05357 0.15493 -0.02354 0.25389 44 4XZ -0.15880 0.02151 -0.12088 0.12582 -0.11263 45 4YZ -0.25789 0.27088 -0.23007 0.18470 -0.04102 46 4 C 1S -0.01583 -0.01982 -0.01251 -0.01590 -0.00007 47 2S -0.07050 -0.27967 0.08047 -0.25032 -0.15527 48 2PX 0.04543 -0.06307 0.13091 -0.01585 0.06530 49 2PY 0.06372 0.05940 0.03089 0.10733 0.09992 50 2PZ 0.02903 0.08959 -0.02630 0.06060 0.00495 51 3S 0.19538 1.45272 0.16183 0.62542 0.18843 52 3PX -0.07747 0.65582 -0.14850 0.15985 0.07562 53 3PY 0.06965 -0.45833 0.51964 0.04508 0.12563 54 3PZ 0.05327 -0.66534 0.61378 -0.06640 0.36554 55 4XX -0.08233 -0.00020 -0.08655 -0.07339 -0.02125 56 4YY 0.11133 0.05314 0.26564 0.21852 0.26767 57 4ZZ -0.08450 -0.04640 -0.24357 -0.17868 -0.24932 58 4XY 0.14186 0.09085 -0.02608 0.12365 -0.19155 59 4XZ -0.05295 0.07747 -0.03256 -0.04950 -0.08874 60 4YZ 0.29786 0.27366 0.24240 0.21809 0.07788 61 5 C 1S -0.01587 -0.01363 -0.01902 -0.01591 0.00019 62 2S -0.07105 0.06378 -0.28358 -0.24974 0.15649 63 2PX -0.07598 -0.07893 -0.02756 -0.09319 0.11729 64 2PY -0.01877 -0.10557 0.08686 0.05445 0.02386 65 2PZ 0.02912 -0.02113 0.09088 0.06084 -0.00523 66 3S 0.19955 0.24458 1.43823 0.62494 -0.19333 67 3PX -0.03530 -0.41892 0.20702 -0.09965 0.14564 68 3PY 0.09430 0.28262 -0.79732 -0.13186 0.02551 69 3PZ 0.05099 0.57438 -0.69943 -0.06900 -0.36495 70 4XX 0.16864 0.20761 0.08698 0.25144 -0.11621 71 4YY -0.14014 -0.02591 -0.04506 -0.10782 -0.13117 72 4ZZ -0.08398 -0.24589 -0.03147 -0.17712 0.25043 73 4XY 0.02712 -0.15493 0.05356 -0.02355 0.25388 74 4XZ -0.25789 -0.23007 -0.27087 -0.18470 0.04101 75 4YZ 0.15879 0.12089 0.02151 0.12582 -0.11263 76 6 C 1S -0.01583 -0.01251 0.01982 0.01590 0.00007 77 2S -0.07050 0.08046 0.27965 0.25033 0.15528 78 2PX -0.06372 -0.03089 0.05939 0.10733 0.09992 79 2PY 0.04543 0.13091 0.06307 0.01585 -0.06530 80 2PZ -0.02903 0.02629 0.08958 0.06060 0.00496 81 3S 0.19537 0.16183 -1.45270 -0.62541 -0.18844 82 3PX -0.06964 -0.51966 -0.45834 0.04509 0.12562 83 3PY -0.07749 -0.14848 -0.65580 -0.15989 -0.07563 84 3PZ -0.05327 -0.61377 -0.66534 -0.06642 0.36552 85 4XX 0.11134 0.26564 -0.05313 -0.21852 -0.26766 86 4YY -0.08234 -0.08655 0.00020 0.07339 0.02124 87 4ZZ -0.08450 -0.24356 0.04639 0.17868 0.24932 88 4XY -0.14186 0.02608 0.09085 0.12365 -0.19155 89 4XZ 0.29785 0.24240 -0.27365 -0.21811 -0.07788 90 4YZ 0.05295 0.03257 0.07747 -0.04950 -0.08875 91 7 C 1S -0.01587 -0.01902 0.01363 0.01591 -0.00019 92 2S -0.07103 -0.28358 -0.06380 0.24975 -0.15649 93 2PX 0.01877 -0.08686 -0.10558 0.05445 0.02386 94 2PY -0.07598 -0.02756 0.07893 0.09319 -0.11729 95 2PZ -0.02912 -0.09088 -0.02114 0.06084 -0.00523 96 3S 0.19953 1.43824 -0.24454 -0.62501 0.19331 97 3PX -0.09431 0.79731 0.28262 -0.13185 0.02551 98 3PY -0.03531 0.20705 0.41894 0.09961 -0.14564 99 3PZ -0.05100 0.69944 0.57441 -0.06899 -0.36494 100 4XX -0.14015 -0.04506 0.02591 0.10782 0.13116 101 4YY 0.16863 0.08697 -0.20761 -0.25145 0.11621 102 4ZZ -0.08396 -0.03147 0.24588 0.17712 -0.25042 103 4XY -0.02713 -0.05356 -0.15494 -0.02355 0.25388 104 4XZ 0.15879 0.02150 -0.12088 -0.12582 0.11264 105 4YZ 0.25789 0.27087 -0.23007 -0.18471 0.04101 106 8 C 1S -0.01583 0.01982 0.01251 -0.01590 -0.00007 107 2S -0.07049 0.27966 -0.08046 -0.25033 -0.15528 108 2PX -0.04543 -0.06307 0.13092 0.01586 -0.06530 109 2PY -0.06372 0.05939 0.03090 -0.10733 -0.09992 110 2PZ 0.02903 -0.08959 0.02629 0.06061 0.00496 111 3S 0.19535 -1.45269 -0.16184 0.62548 0.18845 112 3PX 0.07747 0.65579 -0.14847 -0.15988 -0.07564 113 3PY -0.06965 -0.45834 0.51967 -0.04502 -0.12560 114 3PZ 0.05327 0.66535 -0.61379 -0.06645 0.36551 115 4XX -0.08234 0.00020 0.08656 -0.07338 -0.02124 116 4YY 0.11132 -0.05312 -0.26565 0.21851 0.26766 117 4ZZ -0.08448 0.04639 0.24357 -0.17867 -0.24931 118 4XY 0.14187 -0.09085 0.02608 0.12365 -0.19154 119 4XZ 0.05295 0.07747 -0.03257 0.04950 0.08876 120 4YZ -0.29785 0.27366 0.24242 -0.21810 -0.07788 121 9 H 1S -0.25064 0.40750 0.13325 -0.27688 0.23389 122 2S -0.04183 0.23346 -0.22556 -0.00137 0.09544 123 10 H 1S -0.25085 0.39902 -0.15611 0.27818 0.23225 124 2S -0.04254 0.24557 0.21189 0.00206 0.09532 125 11 H 1S -0.25064 0.13325 -0.40749 0.27686 -0.23390 126 2S -0.04185 -0.22555 -0.23345 0.00136 -0.09544 127 12 H 1S -0.25086 -0.15611 -0.39901 -0.27820 -0.23227 128 2S -0.04256 0.21189 -0.24556 -0.00207 -0.09533 129 13 H 1S -0.25064 -0.40749 -0.13325 -0.27686 0.23389 130 2S -0.04183 -0.23345 0.22555 -0.00135 0.09544 131 14 H 1S -0.25086 -0.39901 0.15609 0.27821 0.23227 132 2S -0.04256 -0.24557 -0.21190 0.00207 0.09533 133 15 H 1S -0.25063 -0.13324 0.40750 0.27688 -0.23388 134 2S -0.04184 0.22556 0.23346 0.00135 -0.09544 135 16 H 1S -0.25085 0.15609 0.39903 -0.27819 -0.23226 136 2S -0.04256 -0.21190 0.24557 -0.00205 -0.09532 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.06534 2.06534 2.10950 2.16236 2.16236 1 1 C 1S -0.01066 0.01994 0.01041 0.00254 0.00437 2 2S -0.32478 0.37635 0.09343 0.02724 -0.00079 3 2PX 0.08981 -0.18240 -0.03397 -0.03697 -0.01334 4 2PY -0.01742 -0.07477 -0.10808 0.03908 -0.07326 5 2PZ 0.07003 0.06610 -0.02229 0.01640 0.04882 6 3S 0.10786 -0.95319 -0.13506 -0.20153 -0.09011 7 3PX -0.15447 0.53785 0.03823 0.05413 0.06993 8 3PY -0.09524 -0.47820 0.07253 0.18479 0.12807 9 3PZ -0.16001 0.29484 -0.06674 0.19331 0.01010 10 4XX 0.03152 -0.04371 -0.05463 0.14127 0.17496 11 4YY -0.06208 -0.10939 -0.17431 0.18114 -0.07688 12 4ZZ -0.04815 0.17828 0.32969 -0.34694 -0.03767 13 4XY 0.31917 -0.09859 -0.16880 -0.09222 -0.22226 14 4XZ -0.08182 -0.07016 -0.02413 -0.30562 -0.04805 15 4YZ -0.28658 -0.04142 -0.14821 0.10431 -0.13354 16 2 C 1S -0.00656 -0.02163 0.01049 0.00050 -0.00501 17 2S -0.24533 -0.43207 0.09536 0.02495 -0.00919 18 2PX 0.06097 0.15694 0.00784 -0.05049 0.00575 19 2PY 0.00945 -0.13732 0.11305 -0.05040 -0.05773 20 2PZ -0.08133 0.05150 0.02228 0.00475 0.05150 21 3S -0.08283 0.95566 -0.14880 -0.14630 0.16316 22 3PX 0.02623 -0.68241 0.01705 -0.02441 -0.00887 23 3PY 0.19245 -0.21372 -0.07524 -0.11831 0.20949 24 3PZ 0.09799 0.31826 0.06079 -0.17277 0.08553 25 4XX -0.16623 -0.03851 0.02880 0.07519 -0.32952 26 4YY 0.10605 0.18268 -0.25805 0.18110 0.11128 27 4ZZ -0.01252 -0.18427 0.32964 -0.30306 0.17274 28 4XY -0.25571 -0.09672 0.07580 0.05102 -0.09057 29 4XZ -0.01897 -0.05584 -0.03320 0.29797 -0.12535 30 4YZ -0.30387 0.00485 -0.14595 0.04215 0.13666 31 3 C 1S -0.01995 -0.01066 0.01041 -0.00436 0.00254 32 2S -0.37636 -0.32480 0.09336 0.00083 0.02723 33 2PX -0.07478 0.01741 0.10810 -0.07327 -0.03907 34 2PY 0.18240 0.08982 -0.03395 0.01333 -0.03697 35 2PZ 0.06610 -0.07004 0.02228 0.04883 -0.01641 36 3S 0.95321 0.10790 -0.13493 0.09004 -0.20154 37 3PX -0.47818 0.09523 -0.07256 0.12805 -0.18479 38 3PY -0.53786 -0.15448 0.03814 -0.06990 0.05414 39 3PZ 0.29484 0.16002 0.06681 0.01008 -0.19330 40 4XX 0.10940 -0.06207 -0.17432 0.07687 0.18114 41 4YY 0.04370 0.03152 -0.05463 -0.17494 0.14126 42 4ZZ -0.17829 -0.04817 0.32969 0.03767 -0.34693 43 4XY -0.09861 -0.31918 0.16877 -0.22224 0.09222 44 4XZ 0.04143 -0.28658 -0.14824 0.13355 0.10429 45 4YZ -0.07015 0.08181 0.02413 -0.04803 0.30562 46 4 C 1S 0.02163 -0.00656 0.01049 0.00501 0.00050 47 2S 0.43207 -0.24534 0.09534 0.00921 0.02494 48 2PX -0.13732 -0.00945 -0.11307 -0.05772 0.05039 49 2PY -0.15694 0.06097 0.00784 -0.00575 -0.05049 50 2PZ 0.05150 0.08133 -0.02227 0.05149 -0.00475 51 3S -0.95566 -0.08284 -0.14879 -0.16318 -0.14631 52 3PX -0.21372 -0.19247 0.07519 0.20949 0.11832 53 3PY 0.68240 0.02624 0.01704 0.00886 -0.02441 54 3PZ 0.31825 -0.09798 -0.06083 0.08555 0.17276 55 4XX -0.18267 0.10606 -0.25804 -0.11128 0.18110 56 4YY 0.03852 -0.16623 0.02877 0.32954 0.07518 57 4ZZ 0.18425 -0.01254 0.32965 -0.17275 -0.30305 58 4XY -0.09672 0.25572 -0.07578 -0.09056 -0.05102 59 4XZ -0.00484 -0.30386 -0.14598 -0.13666 0.04212 60 4YZ -0.05585 0.01898 0.03320 -0.12537 -0.29796 61 5 C 1S 0.01066 -0.01995 0.01041 -0.00254 -0.00436 62 2S 0.32479 -0.37637 0.09338 -0.02725 0.00083 63 2PX 0.08981 -0.18240 0.03395 -0.03697 -0.01333 64 2PY -0.01742 -0.07478 0.10808 0.03908 -0.07327 65 2PZ -0.07004 -0.06610 -0.02230 -0.01640 -0.04883 66 3S -0.10791 0.95320 -0.13494 0.20156 0.09006 67 3PX -0.15448 0.53787 -0.03817 0.05416 0.06993 68 3PY -0.09521 -0.47818 -0.07260 0.18479 0.12805 69 3PZ 0.16003 -0.29484 -0.06679 -0.19333 -0.01008 70 4XX -0.03152 0.04370 -0.05462 -0.14128 -0.17493 71 4YY 0.06207 0.10941 -0.17431 -0.18114 0.07686 72 4ZZ 0.04816 -0.17831 0.32967 0.34695 0.03767 73 4XY -0.31918 0.09862 -0.16879 0.09223 0.22224 74 4XZ -0.08182 -0.07016 0.02413 -0.30563 -0.04803 75 4YZ -0.28658 -0.04144 0.14821 0.10432 -0.13356 76 6 C 1S 0.00656 0.02163 0.01050 -0.00050 0.00501 77 2S 0.24533 0.43205 0.09541 -0.02496 0.00923 78 2PX 0.06097 0.15695 -0.00782 -0.05050 0.00576 79 2PY 0.00945 -0.13731 -0.11306 -0.05040 -0.05772 80 2PZ 0.08133 -0.05150 0.02228 -0.00476 -0.05149 81 3S 0.08287 -0.95563 -0.14892 0.14629 -0.16324 82 3PX 0.02625 -0.68240 -0.01714 -0.02442 -0.00889 83 3PY 0.19248 -0.21373 0.07520 -0.11831 0.20950 84 3PZ -0.09797 -0.31824 0.06076 0.17279 -0.08556 85 4XX 0.16623 0.03849 0.02879 -0.07521 0.32954 86 4YY -0.10606 -0.18265 -0.25806 -0.18110 -0.11130 87 4ZZ 0.01253 0.18424 0.32967 0.30307 -0.17274 88 4XY 0.25572 0.09671 0.07581 -0.05102 0.09056 89 4XZ -0.01897 -0.05585 0.03319 0.29798 -0.12538 90 4YZ -0.30386 0.00484 0.14595 0.04215 0.13665 91 7 C 1S 0.01995 0.01066 0.01041 0.00436 -0.00254 92 2S 0.37637 0.32479 0.09340 -0.00082 -0.02726 93 2PX -0.07478 0.01743 -0.10809 -0.07326 -0.03909 94 2PY 0.18240 0.08981 0.03396 0.01334 -0.03697 95 2PZ -0.06610 0.07004 0.02229 -0.04882 0.01640 96 3S -0.95324 -0.10789 -0.13495 -0.09003 0.20161 97 3PX -0.47821 0.09522 0.07258 0.12806 -0.18479 98 3PY -0.53787 -0.15448 -0.03815 -0.06989 0.05416 99 3PZ -0.29486 -0.16005 0.06679 -0.01009 0.19333 100 4XX -0.10940 0.06209 -0.17430 -0.07686 -0.18114 101 4YY -0.04370 -0.03151 -0.05463 0.17495 -0.14129 102 4ZZ 0.17830 0.04812 0.32968 -0.03768 0.34696 103 4XY 0.09862 0.31917 0.16881 0.22225 -0.09222 104 4XZ 0.04143 -0.28660 0.14819 0.13355 0.10432 105 4YZ -0.07015 0.08181 -0.02414 -0.04804 0.30563 106 8 C 1S -0.02163 0.00656 0.01050 -0.00501 -0.00050 107 2S -0.43207 0.24533 0.09538 -0.00920 -0.02496 108 2PX -0.13732 -0.00946 0.11307 -0.05772 0.05040 109 2PY -0.15694 0.06097 -0.00783 -0.00575 -0.05050 110 2PZ -0.05150 -0.08133 -0.02228 -0.05149 0.00476 111 3S 0.95569 0.08286 -0.14880 0.16315 0.14634 112 3PX -0.21374 -0.19247 -0.07523 0.20949 0.11833 113 3PY 0.68242 0.02624 -0.01705 0.00884 -0.02442 114 3PZ -0.31828 0.09799 -0.06081 -0.08553 -0.17278 115 4XX 0.18266 -0.10603 -0.25805 0.11128 -0.18110 116 4YY -0.03852 0.16623 0.02880 -0.32952 -0.07521 117 4ZZ -0.18424 0.01249 0.32965 0.17274 0.30308 118 4XY 0.09671 -0.25571 -0.07581 0.09056 0.05100 119 4XZ -0.00484 -0.30387 0.14594 -0.13666 0.04214 120 4YZ -0.05585 0.01899 -0.03319 -0.12535 -0.29799 121 9 H 1S 0.11155 -0.08353 -0.07518 0.11898 -0.13838 122 2S 0.03138 -0.15882 0.09400 -0.05322 0.06112 123 10 H 1S 0.09323 0.10232 -0.07625 0.16465 0.07878 124 2S -0.00075 0.16105 0.09162 -0.07308 -0.03504 125 11 H 1S 0.08354 0.11155 -0.07517 0.13838 0.11898 126 2S 0.15881 0.03137 0.09403 -0.06112 -0.05322 127 12 H 1S -0.10232 0.09322 -0.07624 -0.07877 0.16465 128 2S -0.16105 -0.00076 0.09163 0.03504 -0.07308 129 13 H 1S -0.11156 0.08355 -0.07517 -0.11898 0.13839 130 2S -0.03138 0.15881 0.09402 0.05323 -0.06111 131 14 H 1S -0.09323 -0.10230 -0.07626 -0.16465 -0.07878 132 2S 0.00076 -0.16105 0.09160 0.07308 0.03504 133 15 H 1S -0.08355 -0.11155 -0.07517 -0.13838 -0.11899 134 2S -0.15881 -0.03139 0.09403 0.06112 0.05323 135 16 H 1S 0.10232 -0.09321 -0.07625 0.07877 -0.16466 136 2S 0.16105 0.00074 0.09162 -0.03504 0.07308 111 112 113 114 115 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.17523 2.32905 2.36206 2.37930 2.43487 1 1 C 1S -0.00443 -0.01239 0.01716 0.04136 0.01389 2 2S -0.26536 -0.09025 0.16048 0.04481 0.31275 3 2PX 0.08911 0.11570 0.06010 -0.03537 0.13124 4 2PY -0.07944 0.07675 0.11218 -0.21187 0.24708 5 2PZ 0.06363 -0.04065 0.04478 0.11395 -0.13587 6 3S 0.42340 -0.10669 -1.73661 -1.00477 -0.88402 7 3PX -0.07151 -0.20412 0.89388 -0.07119 0.68354 8 3PY -0.08600 -0.18012 -0.40514 -0.49435 -0.08622 9 3PZ -0.23555 0.06384 0.57083 0.30000 0.36238 10 4XX -0.24984 0.08670 0.10816 0.19652 -0.13676 11 4YY 0.09536 -0.11188 -0.17295 -0.25927 -0.02812 12 4ZZ 0.11659 -0.12443 -0.00078 0.10270 0.07607 13 4XY 0.04692 0.33426 -0.23034 -0.09968 -0.19333 14 4XZ 0.23408 -0.13998 -0.28905 0.01917 0.26250 15 4YZ -0.19251 0.06709 -0.19426 0.36381 0.24603 16 2 C 1S -0.00439 0.01238 -0.01719 -0.04145 0.01368 17 2S -0.26478 0.09069 -0.16066 -0.04737 0.31317 18 2PX 0.11186 -0.07961 -0.01467 -0.04505 0.03057 19 2PY 0.04140 0.11404 0.12645 -0.20847 -0.27906 20 2PZ -0.06358 -0.04088 0.04449 0.11317 0.13677 21 3S 0.42330 0.10606 1.73672 1.01121 -0.87979 22 3PX -0.03406 0.12306 -0.98104 -0.12109 0.66728 23 3PY 0.10585 -0.24293 -0.04769 -0.48470 -0.17366 24 3PZ 0.23525 0.06374 0.56992 0.30206 -0.36028 25 4XX -0.23030 0.13896 -0.20606 -0.19286 -0.00864 26 4YY 0.07610 -0.11290 0.27209 0.25675 -0.15558 27 4ZZ 0.11665 0.12356 -0.00066 -0.10320 0.07522 28 4XY 0.10271 0.32199 -0.05734 0.10670 0.18447 29 4XZ -0.28929 -0.15408 -0.19753 -0.11557 -0.15452 30 4YZ -0.09291 -0.01038 0.28676 -0.34752 0.32369 31 3 C 1S 0.00443 0.01239 0.01717 -0.04135 -0.01389 32 2S 0.26536 0.09029 0.16048 -0.04476 -0.31276 33 2PX -0.07943 0.07673 -0.11211 -0.21191 0.24708 34 2PY -0.08912 -0.11569 0.06011 0.03539 -0.13124 35 2PZ 0.06363 -0.04066 -0.04482 0.11393 -0.13586 36 3S -0.42339 0.10631 -1.73703 1.00414 0.88404 37 3PX -0.08602 -0.17998 0.40536 -0.49421 -0.08623 38 3PY 0.07151 0.20429 0.89382 0.07154 -0.68353 39 3PZ -0.23556 0.06369 -0.57097 0.29980 0.36240 40 4XX -0.09537 0.11184 -0.17308 0.25920 0.02814 41 4YY 0.24986 -0.08667 0.10826 -0.19647 0.13675 42 4ZZ -0.11659 0.12442 -0.00076 -0.10271 -0.07608 43 4XY 0.04694 0.33431 0.23032 -0.09958 -0.19335 44 4XZ 0.19249 -0.06713 -0.19412 -0.36390 -0.24603 45 4YZ 0.23409 -0.13993 0.28908 0.01927 0.26248 46 4 C 1S 0.00439 -0.01239 -0.01720 0.04144 -0.01368 47 2S 0.26479 -0.09073 -0.16066 0.04732 -0.31317 48 2PX 0.04140 0.11402 -0.12639 -0.20852 -0.27906 49 2PY -0.11186 0.07961 -0.01470 0.04504 -0.03057 50 2PZ -0.06359 -0.04088 -0.04452 0.11316 0.13677 51 3S -0.42331 -0.10569 1.73715 -1.01056 0.87977 52 3PX 0.10584 -0.24286 0.04791 -0.48471 -0.17368 53 3PY 0.03407 -0.12327 -0.98107 0.12071 -0.66727 54 3PZ 0.23525 0.06359 -0.57006 0.30186 -0.36027 55 4XX -0.07609 0.11296 0.27217 -0.25663 0.15560 56 4YY 0.23028 -0.13900 -0.20612 0.19277 0.00863 57 4ZZ -0.11664 -0.12356 -0.00067 0.10320 -0.07523 58 4XY 0.10272 0.32199 0.05723 0.10672 0.18447 59 4XZ 0.09291 0.01043 0.28662 0.34764 -0.32368 60 4YZ -0.28929 -0.15405 0.19761 -0.11549 -0.15452 61 5 C 1S -0.00443 -0.01239 0.01716 0.04136 0.01389 62 2S -0.26535 -0.09025 0.16049 0.04481 0.31275 63 2PX -0.08911 -0.11570 -0.06010 0.03536 -0.13124 64 2PY 0.07943 -0.07675 -0.11217 0.21187 -0.24708 65 2PZ 0.06363 -0.04065 0.04478 0.11395 -0.13586 66 3S 0.42337 -0.10668 -1.73664 -1.00479 -0.88402 67 3PX 0.07151 0.20413 -0.89390 0.07118 -0.68353 68 3PY 0.08600 0.18013 0.40514 0.49434 0.08623 69 3PZ -0.23555 0.06384 0.57084 0.30000 0.36239 70 4XX -0.24985 0.08670 0.10816 0.19652 -0.13675 71 4YY 0.09538 -0.11188 -0.17296 -0.25928 -0.02813 72 4ZZ 0.11658 -0.12443 -0.00077 0.10271 0.07607 73 4XY 0.04694 0.33427 -0.23035 -0.09968 -0.19334 74 4XZ -0.23407 0.13998 0.28906 -0.01916 -0.26249 75 4YZ 0.19249 -0.06709 0.19427 -0.36381 -0.24603 76 6 C 1S -0.00439 0.01238 -0.01719 -0.04145 0.01368 77 2S -0.26478 0.09069 -0.16065 -0.04737 0.31317 78 2PX -0.11186 0.07962 0.01467 0.04505 -0.03057 79 2PY -0.04140 -0.11404 -0.12645 0.20847 0.27906 80 2PZ -0.06359 -0.04088 0.04449 0.11317 0.13677 81 3S 0.42330 0.10608 1.73673 1.01119 -0.87977 82 3PX 0.03408 -0.12305 0.98105 0.12109 -0.66729 83 3PY -0.10583 0.24293 0.04769 0.48471 0.17367 84 3PZ 0.23524 0.06375 0.56992 0.30206 -0.36026 85 4XX -0.23027 0.13896 -0.20606 -0.19285 -0.00865 86 4YY 0.07610 -0.11290 0.27209 0.25674 -0.15558 87 4ZZ 0.11661 0.12356 -0.00065 -0.10319 0.07522 88 4XY 0.10272 0.32198 -0.05733 0.10670 0.18447 89 4XZ 0.28927 0.15408 0.19753 0.11556 0.15454 90 4YZ 0.09292 0.01038 -0.28675 0.34752 -0.32370 91 7 C 1S 0.00443 0.01239 0.01717 -0.04135 -0.01389 92 2S 0.26536 0.09029 0.16049 -0.04476 -0.31275 93 2PX 0.07943 -0.07673 0.11210 0.21191 -0.24708 94 2PY 0.08911 0.11568 -0.06011 -0.03538 0.13124 95 2PZ 0.06364 -0.04065 -0.04481 0.11394 -0.13586 96 3S -0.42338 0.10627 -1.73704 1.00414 0.88403 97 3PX 0.08598 0.17997 -0.40536 0.49420 0.08623 98 3PY -0.07151 -0.20431 -0.89383 -0.07153 0.68352 99 3PZ -0.23554 0.06368 -0.57098 0.29980 0.36239 100 4XX -0.09539 0.11184 -0.17308 0.25920 0.02813 101 4YY 0.24984 -0.08668 0.10826 -0.19648 0.13676 102 4ZZ -0.11656 0.12443 -0.00076 -0.10270 -0.07608 103 4XY 0.04692 0.33431 0.23032 -0.09959 -0.19334 104 4XZ -0.19248 0.06712 0.19411 0.36390 0.24603 105 4YZ -0.23405 0.13993 -0.28907 -0.01927 -0.26249 106 8 C 1S 0.00439 -0.01239 -0.01720 0.04145 -0.01368 107 2S 0.26478 -0.09073 -0.16066 0.04731 -0.31317 108 2PX -0.04139 -0.11401 0.12639 0.20851 0.27906 109 2PY 0.11186 -0.07961 0.01470 -0.04504 0.03057 110 2PZ -0.06359 -0.04088 -0.04452 0.11316 0.13677 111 3S -0.42330 -0.10564 1.73714 -1.01056 0.87978 112 3PX -0.10584 0.24286 -0.04792 0.48469 0.17367 113 3PY -0.03407 0.12328 0.98107 -0.12071 0.66728 114 3PZ 0.23524 0.06358 -0.57007 0.30186 -0.36027 115 4XX -0.07612 0.11296 0.27217 -0.25664 0.15558 116 4YY 0.23029 -0.13899 -0.20612 0.19278 0.00865 117 4ZZ -0.11662 -0.12357 -0.00067 0.10319 -0.07523 118 4XY 0.10272 0.32200 0.05723 0.10672 0.18447 119 4XZ -0.09290 -0.01043 -0.28662 -0.34764 0.32369 120 4YZ 0.28926 0.15405 -0.19760 0.11549 0.15453 121 9 H 1S -0.08350 0.16160 -0.08928 -0.01292 -0.14074 122 2S 0.00046 -0.07563 -0.27259 -0.04586 -0.19883 123 10 H 1S -0.08411 -0.16127 0.08925 0.01333 -0.14058 124 2S 0.00040 0.07578 0.27268 0.04755 -0.19856 125 11 H 1S 0.08349 -0.16162 -0.08926 0.01288 0.14074 126 2S -0.00046 0.07557 -0.27263 0.04576 0.19882 127 12 H 1S 0.08412 0.16130 0.08922 -0.01328 0.14058 128 2S -0.00040 -0.07573 0.27272 -0.04745 0.19855 129 13 H 1S -0.08348 0.16160 -0.08928 -0.01292 -0.14073 130 2S 0.00046 -0.07563 -0.27260 -0.04586 -0.19883 131 14 H 1S -0.08411 -0.16127 0.08924 0.01333 -0.14058 132 2S 0.00040 0.07579 0.27268 0.04755 -0.19856 133 15 H 1S 0.08349 -0.16162 -0.08925 0.01288 0.14074 134 2S -0.00046 0.07557 -0.27263 0.04575 0.19882 135 16 H 1S 0.08409 0.16129 0.08922 -0.01329 0.14058 136 2S -0.00039 -0.07572 0.27272 -0.04745 0.19856 116 117 118 119 120 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.49770 2.49771 2.54330 2.54331 2.63066 1 1 C 1S 0.05446 0.04046 0.00063 0.01460 -0.02500 2 2S 0.21361 0.15590 -0.12089 0.08010 -0.09773 3 2PX 0.10225 -0.01928 0.11002 -0.02710 -0.10062 4 2PY 0.03289 -0.09564 0.08513 0.01074 -0.03843 5 2PZ 0.00743 0.03116 0.05589 0.00563 -0.02055 6 3S -2.24385 -1.43150 -0.13907 -0.23496 1.31638 7 3PX 0.78330 0.27308 -0.12264 0.09542 -0.63725 8 3PY -0.06781 -0.52079 0.00852 0.12984 -0.49580 9 3PZ 0.39735 0.33288 0.07595 0.06831 -0.17950 10 4XX -0.30586 0.00047 0.19136 0.05617 0.38802 11 4YY 0.11348 -0.16478 -0.21164 -0.30437 -0.33125 12 4ZZ 0.20285 0.19292 -0.03636 0.30600 0.01587 13 4XY -0.03466 0.03018 0.04034 -0.24152 0.10410 14 4XZ -0.26073 -0.13147 -0.24454 -0.26030 0.19424 15 4YZ 0.33699 0.25739 -0.07001 -0.21187 -0.10773 16 2 C 1S -0.01430 -0.06639 -0.00194 0.01415 -0.02492 17 2S -0.05297 -0.25918 0.11325 0.08821 -0.09765 18 2PX 0.01857 -0.08264 -0.06872 -0.03514 -0.07945 19 2PY -0.11537 0.02200 0.12019 0.00963 0.07304 20 2PZ 0.02567 0.01937 0.05574 -0.00095 0.02025 21 3S 0.37409 2.63564 0.16345 -0.20877 1.31434 22 3PX -0.09378 -0.87080 0.11115 0.04537 -0.41037 23 3PY -0.44229 0.04656 -0.02249 -0.15986 0.69629 24 3PZ 0.13904 0.49833 0.08213 -0.05853 0.17810 25 4XX -0.05972 0.22506 -0.12389 0.14114 0.22974 26 4YY 0.13015 0.01930 0.16560 -0.38599 -0.17265 27 4ZZ -0.09219 -0.26631 0.00997 0.30698 0.01574 28 4XY 0.15950 -0.13789 0.18399 0.04949 -0.35997 29 4XZ -0.04678 -0.42292 -0.21554 0.14482 -0.21983 30 4YZ -0.08201 -0.27643 0.17796 -0.28017 -0.02853 31 3 C 1S -0.04046 0.05446 0.01460 -0.00063 0.02500 32 2S -0.15590 0.21361 0.08011 0.12089 0.09769 33 2PX -0.09564 -0.03289 -0.01072 0.08513 -0.03844 34 2PY 0.01928 0.10226 -0.02711 -0.11001 0.10063 35 2PZ 0.03116 -0.00743 -0.00563 0.05590 -0.02055 36 3S 1.43148 -2.24384 -0.23496 0.13900 -1.31601 37 3PX -0.52077 0.06780 -0.12986 0.00850 -0.49592 38 3PY -0.27307 0.78329 0.09541 0.12266 0.63710 39 3PZ 0.33288 -0.39735 -0.06829 0.07595 -0.17941 40 4XX 0.16480 0.11349 -0.30436 0.21165 0.33124 41 4YY -0.00047 -0.30585 0.05616 -0.19138 -0.38800 42 4ZZ -0.19293 0.20283 0.30600 0.03636 -0.01588 43 4XY 0.03017 0.03465 0.24151 0.04034 0.10412 44 4XZ -0.25738 0.33699 -0.21187 0.07002 0.10770 45 4YZ -0.13150 0.26073 0.26031 -0.24453 0.19423 46 4 C 1S 0.06639 -0.01430 0.01415 0.00194 0.02493 47 2S 0.25917 -0.05297 0.08821 -0.11325 0.09769 48 2PX 0.02201 0.11537 -0.00964 0.12020 0.07305 49 2PY 0.08264 0.01857 -0.03514 0.06872 0.07945 50 2PZ 0.01937 -0.02567 0.00096 0.05574 0.02025 51 3S -2.63562 0.37409 -0.20879 -0.16347 -1.31473 52 3PX 0.04657 0.44229 0.15986 -0.02249 0.69626 53 3PY 0.87077 -0.09377 0.04536 -0.11112 0.41055 54 3PZ 0.49832 -0.13905 0.05853 0.08215 0.17820 55 4XX -0.01929 0.13017 -0.38599 -0.16562 0.17263 56 4YY -0.22506 -0.05973 0.14114 0.12391 -0.22975 57 4ZZ 0.26630 -0.09219 0.30699 -0.00998 -0.01572 58 4XY -0.13789 -0.15950 -0.04949 0.18397 -0.35999 59 4XZ 0.27642 -0.08199 -0.28018 -0.17795 0.02853 60 4YZ -0.42292 0.04679 -0.14483 -0.21552 -0.21986 61 5 C 1S -0.05446 -0.04046 -0.00063 -0.01460 -0.02500 62 2S -0.21361 -0.15591 0.12090 -0.08011 -0.09772 63 2PX 0.10225 -0.01929 0.11001 -0.02710 0.10063 64 2PY 0.03289 -0.09564 0.08512 0.01074 0.03844 65 2PZ -0.00743 -0.03116 -0.05590 -0.00563 -0.02055 66 3S 2.24383 1.43149 0.13901 0.23498 1.31637 67 3PX 0.78330 0.27308 -0.12268 0.09543 0.63726 68 3PY -0.06780 -0.52079 0.00850 0.12984 0.49583 69 3PZ -0.39735 -0.33287 -0.07594 -0.06830 -0.17949 70 4XX 0.30586 -0.00047 -0.19137 -0.05616 0.38803 71 4YY -0.11348 0.16478 0.21164 0.30436 -0.33124 72 4ZZ -0.20285 -0.19292 0.03636 -0.30600 0.01586 73 4XY 0.03466 -0.03018 -0.04036 0.24151 0.10411 74 4XZ -0.26073 -0.13147 -0.24455 -0.26030 -0.19425 75 4YZ 0.33699 0.25739 -0.07002 -0.21187 0.10772 76 6 C 1S 0.01430 0.06639 0.00194 -0.01415 -0.02492 77 2S 0.05296 0.25918 -0.11324 -0.08820 -0.09766 78 2PX 0.01857 -0.08264 -0.06873 -0.03514 0.07944 79 2PY -0.11538 0.02200 0.12021 0.00963 -0.07303 80 2PZ -0.02567 -0.01936 -0.05573 0.00096 0.02025 81 3S -0.37405 -2.63564 -0.16355 0.20874 1.31435 82 3PX -0.09375 -0.87080 0.11110 0.04535 0.41038 83 3PY -0.44230 0.04656 -0.02247 -0.15985 -0.69626 84 3PZ -0.13903 -0.49832 -0.08216 0.05853 0.17811 85 4XX 0.05972 -0.22506 0.12389 -0.14116 0.22974 86 4YY -0.13015 -0.01930 -0.16561 0.38601 -0.17265 87 4ZZ 0.09218 0.26631 -0.00997 -0.30698 0.01575 88 4XY -0.15950 0.13790 -0.18397 -0.04948 -0.35997 89 4XZ -0.04678 -0.42291 -0.21554 0.14482 0.21982 90 4YZ -0.08201 -0.27643 0.17794 -0.28017 0.02853 91 7 C 1S 0.04046 -0.05446 -0.01460 0.00063 0.02499 92 2S 0.15590 -0.21361 -0.08012 -0.12090 0.09770 93 2PX -0.09563 -0.03290 -0.01074 0.08513 0.03844 94 2PY 0.01928 0.10226 -0.02710 -0.11001 -0.10062 95 2PZ -0.03116 0.00743 0.00563 -0.05590 -0.02054 96 3S -1.43152 2.24383 0.23505 -0.13893 -1.31598 97 3PX -0.52077 0.06780 -0.12987 0.00851 0.49591 98 3PY -0.27309 0.78329 0.09546 0.12268 -0.63710 99 3PZ -0.33289 0.39736 0.06832 -0.07594 -0.17941 100 4XX -0.16480 -0.11349 0.30435 -0.21165 0.33125 101 4YY 0.00047 0.30585 -0.05614 0.19139 -0.38799 102 4ZZ 0.19293 -0.20283 -0.30600 -0.03638 -0.01590 103 4XY -0.03017 -0.03465 -0.24152 -0.04033 0.10411 104 4XZ -0.25738 0.33699 -0.21185 0.07004 -0.10770 105 4YZ -0.13150 0.26073 0.26031 -0.24453 -0.19423 106 8 C 1S -0.06639 0.01430 -0.01415 -0.00194 0.02493 107 2S -0.25917 0.05296 -0.08822 0.11325 0.09771 108 2PX 0.02201 0.11537 -0.00963 0.12020 -0.07304 109 2PY 0.08264 0.01857 -0.03514 0.06872 -0.07945 110 2PZ -0.01937 0.02567 -0.00095 -0.05574 0.02025 111 3S 2.63563 -0.37408 0.20884 0.16341 -1.31472 112 3PX 0.04656 0.44228 0.15990 -0.02247 -0.69623 113 3PY 0.87078 -0.09376 0.04539 -0.11114 -0.41055 114 3PZ -0.49834 0.13904 -0.05854 -0.08214 0.17821 115 4XX 0.01929 -0.13017 0.38599 0.16562 0.17265 116 4YY 0.22505 0.05973 -0.14113 -0.12392 -0.22975 117 4ZZ -0.26629 0.09219 -0.30699 0.00999 -0.01574 118 4XY 0.13789 0.15950 0.04951 -0.18397 -0.35998 119 4XZ 0.27642 -0.08199 -0.28016 -0.17797 -0.02854 120 4YZ -0.42293 0.04679 -0.14483 -0.21552 0.21986 121 9 H 1S 0.27881 0.12356 0.05722 -0.01504 -0.18761 122 2S -0.20771 -0.16744 -0.00757 0.01928 0.16708 123 10 H 1S 0.00322 -0.30491 -0.05655 -0.02089 -0.18762 124 2S 0.06658 0.25812 0.00637 0.02153 0.16705 125 11 H 1S -0.12356 0.27881 -0.01503 -0.05721 0.18759 126 2S 0.16744 -0.20771 0.01929 0.00757 -0.16703 127 12 H 1S 0.30491 0.00322 -0.02088 0.05653 0.18763 128 2S -0.25811 0.06658 0.02154 -0.00638 -0.16710 129 13 H 1S -0.27881 -0.12357 -0.05723 0.01503 -0.18761 130 2S 0.20771 0.16744 0.00757 -0.01928 0.16707 131 14 H 1S -0.00322 0.30491 0.05655 0.02090 -0.18762 132 2S -0.06658 -0.25811 -0.00639 -0.02154 0.16706 133 15 H 1S 0.12357 -0.27881 0.01503 0.05720 0.18759 134 2S -0.16745 0.20771 -0.01928 -0.00756 -0.16703 135 16 H 1S -0.30491 -0.00322 0.02088 -0.05652 0.18764 136 2S 0.25812 -0.06658 -0.02153 0.00638 -0.16711 121 122 123 124 125 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.63773 2.78243 2.78243 2.83034 2.95544 1 1 C 1S -0.06454 0.01957 0.00160 -0.02706 0.00294 2 2S -0.39990 -0.16890 -0.18146 0.11870 -0.03204 3 2PX -0.09815 0.27311 0.25629 -0.22942 0.16534 4 2PY -0.05993 0.11348 0.27200 -0.16614 0.20817 5 2PZ -0.01850 0.02719 -0.03202 -0.00347 -0.09462 6 3S 4.06112 -1.04666 0.12622 0.84325 -0.08095 7 3PX -1.63180 0.36443 0.61905 -0.31900 0.09171 8 3PY 1.04701 0.46827 1.02554 -0.31793 -0.12629 9 3PZ -0.97669 -0.13368 -0.47988 -0.02573 0.09070 10 4XX 0.29599 -0.30220 -0.46375 0.11286 0.08122 11 4YY 0.00654 0.04353 0.29757 0.22000 -0.19889 12 4ZZ -0.26917 0.19560 0.19198 -0.35871 0.10792 13 4XY 0.02178 -0.29507 -0.37759 0.35426 -0.15985 14 4XZ 0.25376 -0.05853 0.02382 0.15403 0.13704 15 4YZ -0.23296 -0.05789 -0.28143 0.14934 0.03776 16 2 C 1S 0.06456 0.01974 -0.00112 -0.02711 0.00956 17 2S 0.40032 -0.17280 0.17744 0.11894 -0.04858 18 2PX 0.06903 0.21548 -0.13313 -0.15232 0.08327 19 2PY -0.09177 -0.21363 0.34179 0.23863 -0.24803 20 2PZ -0.01816 -0.02629 -0.03273 0.00327 0.08473 21 3S -4.06076 -1.04815 -0.15155 0.84376 -0.20898 22 3PX 1.90460 0.17326 -0.19316 -0.17980 0.16651 23 3PY 0.37275 -0.59510 1.16763 0.41276 0.13379 24 3PZ -0.97537 0.14386 -0.47802 0.02533 -0.13174 25 4XX -0.24482 -0.08315 0.13522 -0.08259 0.18570 26 4YY -0.05864 -0.17969 0.02457 0.41570 -0.30149 27 4ZZ 0.27007 0.20055 -0.18696 -0.35922 0.12913 28 4XY 0.13026 0.36520 -0.56822 -0.21645 0.02107 29 4XZ 0.32089 0.02958 0.12695 -0.08777 -0.12554 30 4YZ 0.12364 -0.07958 0.25034 0.19437 0.12843 31 3 C 1S -0.06454 -0.00161 0.01957 0.02706 -0.06452 32 2S -0.39991 0.18146 -0.16890 -0.11870 0.15888 33 2PX 0.05994 0.27200 -0.11348 -0.16614 -0.07203 34 2PY -0.09815 -0.25628 0.27310 0.22941 -0.03674 35 2PZ 0.01850 -0.03202 -0.02719 -0.00347 0.09514 36 3S 4.06121 -0.12622 -1.04667 -0.84327 1.25532 37 3PX -1.04693 1.02550 -0.46829 -0.31791 -0.59195 38 3PY -1.63187 -0.61903 0.36442 0.31900 -0.14452 39 3PZ 0.97671 -0.47986 0.13367 -0.02574 0.41044 40 4XX 0.00650 -0.29755 0.04352 -0.22002 0.25351 41 4YY 0.29603 0.46373 -0.30218 -0.11284 -0.26406 42 4ZZ -0.26915 -0.19198 0.19559 0.35871 -0.21219 43 4XY -0.02179 -0.37761 0.29507 0.35427 -0.46882 44 4XZ -0.23296 0.28143 -0.05789 -0.14934 -0.34735 45 4YZ -0.25378 0.02383 0.05854 0.15402 0.26256 46 4 C 1S 0.06455 0.00113 0.01974 0.02711 0.06385 47 2S 0.40030 -0.17744 -0.17280 -0.11894 -0.15432 48 2PX 0.09176 0.34179 0.21363 0.23863 -0.07981 49 2PY 0.06902 0.13313 0.21548 0.15232 0.05220 50 2PZ 0.01815 -0.03273 0.02629 0.00327 0.10425 51 3S -4.06061 0.15151 -1.04816 -0.84374 -1.23982 52 3PX -0.37279 1.16760 0.59512 0.41278 -0.48630 53 3PY 1.90454 0.19317 0.17325 0.17979 0.33733 54 3PZ 0.97535 -0.47801 -0.14386 0.02532 0.39927 55 4XX -0.05866 -0.02459 -0.17970 -0.41571 -0.43181 56 4YY -0.24479 -0.13521 -0.08314 0.08259 0.45533 57 4ZZ 0.27006 0.18696 0.20055 0.35922 0.19914 58 4XY -0.13023 -0.56822 -0.36520 -0.21645 -0.13494 59 4XZ 0.12363 -0.25033 -0.07959 -0.19438 0.40908 60 4YZ -0.32087 0.12695 -0.02958 -0.08776 0.10360 61 5 C 1S -0.06454 -0.01957 -0.00160 -0.02706 -0.00294 62 2S -0.39991 0.16890 0.18146 0.11870 0.03196 63 2PX 0.09814 0.27311 0.25628 0.22942 0.16526 64 2PY 0.05993 0.11348 0.27200 0.16613 0.20809 65 2PZ -0.01850 -0.02719 0.03202 -0.00348 0.09461 66 3S 4.06112 1.04667 -0.12625 0.84329 0.08115 67 3PX 1.63181 0.36443 0.61903 0.31901 0.09153 68 3PY -1.04702 0.46826 1.02552 0.31791 -0.12677 69 3PZ -0.97669 0.13367 0.47988 -0.02574 -0.09098 70 4XX 0.29600 0.30219 0.46374 0.11285 -0.08136 71 4YY 0.00654 -0.04353 -0.29756 0.22001 0.19898 72 4ZZ -0.26916 -0.19559 -0.19198 -0.35871 -0.10788 73 4XY 0.02177 0.29506 0.37759 0.35428 0.15974 74 4XZ -0.25376 -0.05853 0.02382 -0.15402 0.13700 75 4YZ 0.23296 -0.05789 -0.28143 -0.14933 0.03783 76 6 C 1S 0.06456 -0.01974 0.00113 -0.02711 -0.00956 77 2S 0.40031 0.17280 -0.17744 0.11894 0.04866 78 2PX -0.06903 0.21548 -0.13314 0.15232 0.08331 79 2PY 0.09177 -0.21363 0.34180 -0.23863 -0.24813 80 2PZ -0.01816 0.02629 0.03273 0.00327 -0.08474 81 3S -4.06076 1.04813 0.15150 0.84372 0.20878 82 3PX -1.90458 0.17325 -0.19318 0.17978 0.16650 83 3PY -0.37275 -0.59511 1.16765 -0.41278 0.13328 84 3PZ -0.97536 -0.14386 0.47803 0.02531 0.13146 85 4XX -0.24482 0.08314 -0.13523 -0.08257 -0.18565 86 4YY -0.05865 0.17970 -0.02457 0.41569 0.30149 87 4ZZ 0.27008 -0.20055 0.18696 -0.35921 -0.12918 88 4XY 0.13026 -0.36520 0.56823 -0.21645 -0.02124 89 4XZ -0.32089 0.02957 0.12694 0.08777 -0.12560 90 4YZ -0.12364 -0.07958 0.25034 -0.19438 0.12838 91 7 C 1S -0.06454 0.00160 -0.01957 0.02706 0.06451 92 2S -0.39990 -0.18146 0.16890 -0.11870 -0.15895 93 2PX -0.05994 0.27200 -0.11348 0.16613 -0.07195 94 2PY 0.09816 -0.25629 0.27311 -0.22941 -0.03683 95 2PZ 0.01850 0.03202 0.02719 -0.00348 -0.09512 96 3S 4.06117 0.12624 1.04672 -0.84327 -1.25508 97 3PX 1.04692 1.02550 -0.46830 0.31793 -0.59146 98 3PY 1.63186 -0.61902 0.36444 -0.31900 -0.14470 99 3PZ 0.97672 0.47987 -0.13367 -0.02574 -0.41016 100 4XX 0.00650 0.29755 -0.04353 -0.22000 -0.25340 101 4YY 0.29602 -0.46373 0.30220 -0.11285 0.26391 102 4ZZ -0.26915 0.19198 -0.19559 0.35871 0.21223 103 4XY -0.02179 0.37760 -0.29507 0.35427 0.46892 104 4XZ 0.23296 0.28144 -0.05789 0.14934 -0.34726 105 4YZ 0.25379 0.02382 0.05854 -0.15403 0.26260 106 8 C 1S 0.06455 -0.00113 -0.01974 0.02711 -0.06384 107 2S 0.40029 0.17745 0.17280 -0.11894 0.15440 108 2PX -0.09177 0.34180 0.21363 -0.23862 -0.07970 109 2PY -0.06902 0.13314 0.21548 -0.15232 0.05224 110 2PZ 0.01816 0.03273 -0.02630 0.00328 -0.10423 111 3S -4.06057 -0.15151 1.04819 -0.84374 1.23959 112 3PX 0.37278 1.16761 0.59514 -0.41279 -0.48577 113 3PY -1.90452 0.19317 0.17325 -0.17979 0.33731 114 3PZ 0.97536 0.47801 0.14386 0.02532 -0.39899 115 4XX -0.05866 0.02459 0.17969 -0.41569 0.43180 116 4YY -0.24478 0.13521 0.08315 0.08258 -0.45527 117 4ZZ 0.27006 -0.18696 -0.20055 0.35921 -0.19919 118 4XY -0.13023 0.56822 0.36521 -0.21645 0.13511 119 4XZ -0.12362 -0.25035 -0.07959 0.19438 0.40901 120 4YZ 0.32088 0.12695 -0.02959 0.08777 0.10368 121 9 H 1S -0.15891 0.04587 -0.03165 0.00624 -0.10943 122 2S 0.51198 -0.01702 0.06702 -0.00875 0.03058 123 10 H 1S 0.15877 0.04471 0.03256 0.00635 -0.12856 124 2S -0.51265 -0.01585 -0.06752 -0.00888 0.03156 125 11 H 1S -0.15893 0.03167 0.04588 -0.00624 0.19121 126 2S 0.51200 -0.06702 -0.01702 0.00876 -0.00594 127 12 H 1S 0.15875 -0.03257 0.04471 -0.00635 -0.17887 128 2S -0.51263 0.06752 -0.01585 0.00888 0.00260 129 13 H 1S -0.15891 -0.04588 0.03166 0.00624 0.10942 130 2S 0.51199 0.01702 -0.06702 -0.00875 -0.03053 131 14 H 1S 0.15877 -0.04470 -0.03255 0.00634 0.12857 132 2S -0.51264 0.01585 0.06751 -0.00888 -0.03161 133 15 H 1S -0.15893 -0.03167 -0.04588 -0.00624 -0.19122 134 2S 0.51200 0.06702 0.01702 0.00876 0.00599 135 16 H 1S 0.15875 0.03256 -0.04471 -0.00634 0.17889 136 2S -0.51263 -0.06752 0.01585 0.00888 -0.00265 126 127 128 129 130 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.95545 2.96987 3.34015 4.03284 4.14925 1 1 C 1S -0.06451 -0.01215 -0.07909 -0.16355 -0.23646 2 2S 0.15894 -0.21678 0.13731 1.13092 1.45156 3 2PX -0.03680 0.23280 -0.07403 -0.04985 0.05939 4 2PY 0.07197 0.22218 -0.01186 0.01316 0.04852 5 2PZ -0.09513 -0.04314 -0.05398 -0.02232 -0.01001 6 3S 1.25518 0.63224 2.42970 0.32526 0.78590 7 3PX -0.14463 0.51442 -0.59888 0.06429 -0.09099 8 3PY 0.59163 1.40898 1.09073 -0.02932 -0.09133 9 3PZ -0.41025 -0.80727 -0.80493 0.02884 -0.04537 10 4XX -0.26396 -0.43162 -0.23389 -0.62755 -0.96114 11 4YY 0.25344 0.27971 0.14947 -0.60031 -0.86332 12 4ZZ -0.21223 0.12615 -0.23554 -0.61828 -0.87520 13 4XY 0.46890 -0.29665 0.40749 0.01969 -0.00693 14 4XZ -0.26258 0.10645 -0.21416 -0.01353 -0.02700 15 4YZ -0.34729 -0.23692 -0.31333 -0.02474 -0.05375 16 2 C 1S 0.06384 0.01215 0.07908 -0.16358 -0.23757 17 2S -0.15437 0.21684 -0.13710 1.13079 1.46028 18 2PX 0.05223 -0.13482 0.06456 -0.05120 0.03619 19 2PY 0.07975 0.29227 -0.03818 0.00614 -0.06412 20 2PZ -0.10424 -0.04333 -0.05369 0.02228 0.01018 21 3S -1.23965 -0.63197 -2.42923 0.32743 0.78230 22 3PX 0.33731 0.04091 0.95953 0.06924 -0.04871 23 3PY 0.48598 1.49868 0.79344 0.00302 0.11571 24 3PZ -0.39908 -0.80840 -0.80476 -0.02803 0.04375 25 4XX 0.45530 0.15931 0.42326 -0.63555 -0.94741 26 4YY -0.43180 -0.00765 -0.33869 -0.59231 -0.88459 27 4ZZ 0.19917 -0.12590 0.23516 -0.61836 -0.88014 28 4XY 0.13504 -0.49754 0.14534 -0.00359 0.04238 29 4XZ -0.10364 0.18693 -0.08386 0.00342 0.00574 30 4YZ 0.40903 0.18044 0.37073 -0.02808 -0.05929 31 3 C 1S -0.00294 -0.01214 -0.07909 -0.16355 -0.04898 32 2S 0.03201 -0.21682 0.13732 1.13092 0.36857 33 2PX 0.20814 -0.22220 0.01186 -0.01316 0.10187 34 2PY -0.16530 0.23284 -0.07403 -0.04985 -0.10102 35 2PZ -0.09461 0.04313 0.05398 0.02232 0.00693 36 3S 0.08104 0.63198 2.42969 0.32528 -0.12680 37 3PX -0.12649 -1.40886 -1.09073 0.02932 -0.09274 38 3PY -0.09163 0.51444 -0.59889 0.06428 0.12070 39 3PZ 0.09081 0.80718 0.80494 -0.02883 -0.05005 40 4XX 0.19893 0.27963 0.14948 -0.60031 -0.19232 41 4YY -0.08128 -0.43154 -0.23391 -0.62755 -0.11193 42 4ZZ -0.10791 0.12621 -0.23554 -0.61828 -0.21751 43 4XY -0.15980 0.29678 -0.40749 -0.01969 -0.04715 44 4XZ -0.03778 -0.23685 -0.31334 -0.02474 0.02580 45 4YZ 0.13702 -0.10652 0.21416 0.01353 0.01214 46 4 C 1S -0.00956 0.01214 0.07908 -0.16358 0.04398 47 2S 0.04862 0.21686 -0.13712 1.13079 -0.33794 48 2PX -0.24807 -0.29222 0.03818 -0.00614 0.13311 49 2PY -0.08329 -0.13482 0.06455 -0.05120 0.05719 50 2PZ 0.08473 0.04330 0.05369 -0.02228 0.00664 51 3S 0.20891 -0.63176 -2.42924 0.32743 0.14378 52 3PX 0.13356 -1.49861 -0.79343 -0.00303 -0.13334 53 3PY -0.16649 0.04088 0.95952 0.06924 -0.07958 54 3PZ -0.13161 0.80835 0.80477 0.02803 -0.05117 55 4XX 0.30149 -0.00761 -0.33868 -0.59230 0.13500 56 4YY -0.18568 0.15924 0.42327 -0.63554 0.13083 57 4ZZ -0.12917 -0.12592 0.23516 -0.61836 0.19901 58 4XY 0.02114 0.49756 -0.14534 0.00359 -0.06697 59 4XZ -0.12840 0.18038 0.37074 -0.02808 -0.02066 60 4YZ -0.12556 -0.18693 0.08386 -0.00342 0.02083 61 5 C 1S 0.06451 -0.01215 -0.07909 -0.16355 0.23646 62 2S -0.15892 -0.21680 0.13731 1.13093 -1.45158 63 2PX -0.03678 -0.23286 0.07403 0.04985 0.05939 64 2PY 0.07199 -0.22225 0.01186 -0.01316 0.04852 65 2PZ 0.09513 -0.04316 -0.05398 -0.02232 0.01001 66 3S -1.25517 0.63214 2.42968 0.32528 -0.78595 67 3PX -0.14460 -0.51446 0.59889 -0.06428 -0.09100 68 3PY 0.59171 -1.40892 -1.09074 0.02931 -0.09131 69 3PZ 0.41029 -0.80721 -0.80493 0.02883 0.04538 70 4XX 0.26399 -0.43157 -0.23389 -0.62756 0.96115 71 4YY -0.25345 0.27963 0.14948 -0.60031 0.86334 72 4ZZ 0.21221 0.12620 -0.23554 -0.61828 0.87521 73 4XY -0.46887 -0.29673 0.40749 0.01969 0.00693 74 4XZ -0.26258 -0.10651 0.21416 0.01353 -0.02700 75 4YZ -0.34730 0.23689 0.31333 0.02474 -0.05375 76 6 C 1S -0.06385 0.01215 0.07908 -0.16358 0.23757 77 2S 0.15437 0.21683 -0.13711 1.13079 -1.46025 78 2PX 0.05222 0.13479 -0.06455 0.05120 0.03619 79 2PY 0.07975 -0.29218 0.03817 -0.00614 -0.06412 80 2PZ 0.10424 -0.04330 -0.05369 0.02228 -0.01018 81 3S 1.23972 -0.63200 -2.42923 0.32741 -0.78225 82 3PX 0.33732 -0.04095 -0.95952 -0.06925 -0.04869 83 3PY 0.48603 -1.49869 -0.79343 -0.00303 0.11572 84 3PZ 0.39912 -0.80843 -0.80475 -0.02803 -0.04373 85 4XX -0.45531 0.15935 0.42326 -0.63554 0.94739 86 4YY 0.43181 -0.00774 -0.33868 -0.59230 0.88457 87 4ZZ -0.19918 -0.12586 0.23516 -0.61836 0.88012 88 4XY -0.13503 -0.49754 0.14534 -0.00359 -0.04238 89 4XZ -0.10364 -0.18689 0.08386 -0.00342 0.00574 90 4YZ 0.40904 -0.18046 -0.37074 0.02808 -0.05929 91 7 C 1S 0.00294 -0.01216 -0.07909 -0.16355 0.04898 92 2S -0.03200 -0.21677 0.13732 1.13091 -0.36854 93 2PX 0.20813 0.22223 -0.01186 0.01316 0.10187 94 2PY -0.16531 -0.23283 0.07403 0.04985 -0.10102 95 2PZ 0.09461 0.04316 0.05398 0.02232 -0.00693 96 3S -0.08111 0.63239 2.42965 0.32529 0.12678 97 3PX -0.12654 1.40903 1.09071 -0.02932 -0.09276 98 3PY -0.09162 -0.51438 0.59889 -0.06427 0.12069 99 3PZ -0.09084 0.80731 0.80494 -0.02883 0.05004 100 4XX -0.19896 0.27970 0.14947 -0.60031 0.19230 101 4YY 0.08129 -0.43163 -0.23390 -0.62755 0.11191 102 4ZZ 0.10792 0.12615 -0.23554 -0.61827 0.21749 103 4XY 0.15981 0.29661 -0.40748 -0.01969 0.04715 104 4XZ -0.03778 0.23697 0.31333 0.02474 0.02579 105 4YZ 0.13701 0.10643 -0.21416 -0.01353 0.01214 106 8 C 1S 0.00956 0.01217 0.07908 -0.16358 -0.04398 107 2S -0.04863 0.21681 -0.13711 1.13078 0.33791 108 2PX -0.24810 0.29223 -0.03818 0.00614 0.13311 109 2PY -0.08330 0.13480 -0.06455 0.05120 0.05719 110 2PZ -0.08473 0.04333 0.05369 -0.02228 -0.00665 111 3S -0.20891 -0.63217 -2.42919 0.32743 -0.14377 112 3PX 0.13347 1.49875 0.79341 0.00304 -0.13335 113 3PY -0.16650 -0.04101 -0.95951 -0.06924 -0.07956 114 3PZ 0.13157 0.80849 0.80477 0.02802 0.05116 115 4XX -0.30151 -0.00777 -0.33868 -0.59230 -0.13498 116 4YY 0.18567 0.15941 0.42326 -0.63554 -0.13082 117 4ZZ 0.12919 -0.12584 0.23515 -0.61835 -0.19899 118 4XY -0.02117 0.49750 -0.14534 0.00359 0.06697 119 4XZ -0.12839 -0.18053 -0.37073 0.02808 -0.02066 120 4YZ -0.12557 0.18688 -0.08386 0.00342 0.02083 121 9 H 1S 0.19122 -0.03027 0.16656 0.06747 0.10570 122 2S -0.00598 0.12981 0.15868 -0.16724 -0.18671 123 10 H 1S -0.17888 0.03035 -0.16664 0.06755 0.10628 124 2S 0.00263 -0.13012 -0.15915 -0.16682 -0.18837 125 11 H 1S 0.10943 -0.03032 0.16656 0.06747 0.02626 126 2S -0.03057 0.12983 0.15869 -0.16723 -0.06364 127 12 H 1S 0.12856 0.03037 -0.16664 0.06754 -0.02402 128 2S -0.03159 -0.13012 -0.15915 -0.16682 0.05986 129 13 H 1S -0.19122 -0.03031 0.16656 0.06747 -0.10571 130 2S 0.00597 0.12983 0.15869 -0.16723 0.18671 131 14 H 1S 0.17888 0.03031 -0.16664 0.06755 -0.10627 132 2S -0.00263 -0.13010 -0.15915 -0.16682 0.18838 133 15 H 1S -0.10943 -0.03026 0.16656 0.06747 -0.02626 134 2S 0.03056 0.12982 0.15869 -0.16723 0.06363 135 16 H 1S -0.12856 0.03029 -0.16664 0.06754 0.02402 136 2S 0.03159 -0.13012 -0.15915 -0.16681 -0.05985 131 132 133 134 135 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 4.14925 4.19941 4.34080 4.42770 4.42770 1 1 C 1S 0.04898 0.16560 0.18789 0.06350 -0.22948 2 2S -0.36857 -1.09824 -0.88740 -0.34630 1.39326 3 2PX 0.10102 0.05359 -0.16079 -0.14610 0.08973 4 2PY 0.10187 0.10314 -0.06137 -0.12453 -0.04893 5 2PZ 0.00693 -0.05705 -0.02888 0.01998 0.07991 6 3S 0.12680 -0.62472 -1.29341 -0.53659 1.39561 7 3PX -0.12071 -0.05769 0.46480 0.08639 -0.09338 8 3PY -0.09275 -0.09132 0.14050 0.03458 0.19624 9 3PZ -0.05005 0.04839 0.22370 0.01697 -0.14246 10 4XX 0.11193 0.62141 0.76878 0.36332 -0.96656 11 4YY 0.19232 0.71965 0.70304 0.32188 -1.07815 12 4ZZ 0.21751 0.67387 0.64648 0.20804 -0.91492 13 4XY -0.04715 0.01115 0.07435 0.15290 -0.15817 14 4XZ 0.01214 -0.02332 0.03642 -0.00301 0.06280 15 4YZ -0.02580 -0.06191 0.07326 -0.02086 0.12617 16 2 C 1S -0.04398 -0.16534 0.18814 0.03365 0.23554 17 2S 0.33793 1.09685 -0.88888 -0.16534 -1.42513 18 2PX -0.05719 -0.01196 -0.12704 -0.07638 -0.11213 19 2PY 0.13311 0.11581 0.11606 0.16979 0.00922 20 2PZ 0.00664 -0.05705 0.02871 -0.03028 0.07648 21 3S -0.14378 0.62297 -1.29475 -0.35400 -1.45272 22 3PX 0.07958 0.02026 0.38090 0.04641 0.16648 23 3PY -0.13334 -0.10676 -0.30138 -0.08183 0.13855 24 3PZ -0.05116 0.04788 -0.22327 0.00126 -0.14303 25 4XX -0.13083 -0.62703 0.71684 0.15155 0.91409 26 4YY -0.13499 -0.71192 0.75701 0.26674 1.19992 27 4ZZ -0.19900 -0.67293 0.64746 0.08937 0.93346 28 4XY -0.06697 -0.03094 -0.08026 -0.11798 -0.08680 29 4XZ 0.02083 0.00123 -0.00677 -0.00612 0.01129 30 4YZ 0.02066 0.06614 0.08123 -0.00268 -0.14220 31 3 C 1S -0.23646 -0.16560 -0.18789 -0.22948 -0.06350 32 2S 1.45157 1.09823 0.88742 1.39325 0.34630 33 2PX -0.04852 0.10314 -0.06137 0.04893 -0.12454 34 2PY 0.05939 -0.05359 0.16079 0.08973 0.14610 35 2PZ 0.01001 -0.05705 -0.02888 -0.07991 0.01998 36 3S 0.78593 0.62462 1.29341 1.39560 0.53659 37 3PX 0.09132 -0.09130 0.14051 -0.19625 0.03458 38 3PY -0.09100 0.05775 -0.46479 -0.09338 -0.08640 39 3PZ 0.04538 0.04837 0.22370 0.14246 0.01697 40 4XX -0.86333 -0.71964 -0.70306 -1.07814 -0.32188 41 4YY -0.96115 -0.62141 -0.76879 -0.96655 -0.36332 42 4ZZ -0.87521 -0.67386 -0.64649 -0.91492 -0.20804 43 4XY 0.00693 0.01115 0.07435 0.15817 0.15290 44 4XZ -0.05375 0.06192 -0.07325 0.12617 0.02086 45 4YZ 0.02700 -0.02332 0.03642 -0.06280 -0.00300 46 4 C 1S -0.23757 0.16534 -0.18814 0.23554 -0.03365 47 2S 1.46026 -1.09687 0.88888 -1.42514 0.16536 48 2PX 0.06412 0.11581 0.11606 -0.00922 0.16980 49 2PY 0.03619 0.01196 0.12704 -0.11212 0.07638 50 2PZ -0.01018 -0.05705 0.02871 -0.07648 -0.03028 51 3S 0.78228 -0.62289 1.29475 -1.45273 0.35401 52 3PX -0.11572 -0.10675 -0.30138 -0.13855 -0.08183 53 3PY -0.04870 -0.02032 -0.38089 0.16648 -0.04641 54 3PZ -0.04374 0.04786 -0.22327 0.14303 0.00126 55 4XX -0.88458 0.71194 -0.75701 1.19993 -0.26676 56 4YY -0.94740 0.62704 -0.71683 0.91410 -0.15156 57 4ZZ -0.88013 0.67293 -0.64745 0.93347 -0.08938 58 4XY -0.04238 -0.03093 -0.08026 0.08680 -0.11798 59 4XZ -0.05929 -0.06614 -0.08123 -0.14220 0.00268 60 4YZ -0.00574 0.00123 -0.00677 -0.01129 -0.00613 61 5 C 1S -0.04898 0.16560 0.18789 -0.06350 0.22947 62 2S 0.36856 -1.09821 -0.88742 0.34628 -1.39325 63 2PX 0.10102 -0.05359 0.16079 -0.14610 0.08973 64 2PY 0.10187 -0.10314 0.06137 -0.12453 -0.04893 65 2PZ -0.00693 -0.05705 -0.02889 -0.01998 -0.07991 66 3S -0.12680 -0.62470 -1.29341 0.53657 -1.39559 67 3PX -0.12070 0.05770 -0.46480 0.08640 -0.09338 68 3PY -0.09275 0.09132 -0.14050 0.03458 0.19624 69 3PZ 0.05005 0.04839 0.22370 -0.01697 0.14246 70 4XX -0.11192 0.62139 0.76879 -0.36331 0.96655 71 4YY -0.19232 0.71963 0.70306 -0.32186 1.07814 72 4ZZ -0.21750 0.67385 0.64649 -0.20803 0.91491 73 4XY 0.04715 0.01115 0.07435 -0.15290 0.15817 74 4XZ 0.01214 0.02332 -0.03642 -0.00301 0.06280 75 4YZ -0.02580 0.06191 -0.07325 -0.02086 0.12617 76 6 C 1S 0.04398 -0.16534 0.18814 -0.03365 -0.23554 77 2S -0.33794 1.09689 -0.88886 0.16536 1.42515 78 2PX -0.05719 0.01196 0.12704 -0.07638 -0.11213 79 2PY 0.13311 -0.11581 -0.11606 0.16979 0.00922 80 2PZ -0.00664 -0.05705 0.02871 0.03028 -0.07648 81 3S 0.14379 0.62299 -1.29475 0.35401 1.45274 82 3PX 0.07958 -0.02026 -0.38090 0.04641 0.16649 83 3PY -0.13335 0.10675 0.30138 -0.08183 0.13855 84 3PZ 0.05117 0.04788 -0.22327 -0.00126 0.14303 85 4XX 0.13083 -0.62705 0.71682 -0.15157 -0.91410 86 4YY 0.13500 -0.71194 0.75700 -0.26676 -1.19993 87 4ZZ 0.19901 -0.67294 0.64745 -0.08938 -0.93347 88 4XY 0.06697 -0.03094 -0.08026 0.11798 0.08681 89 4XZ 0.02083 -0.00123 0.00677 -0.00612 0.01129 90 4YZ 0.02066 -0.06614 -0.08123 -0.00268 -0.14220 91 7 C 1S 0.23646 -0.16560 -0.18789 0.22948 0.06350 92 2S -1.45156 1.09825 0.88742 -1.39327 -0.34630 93 2PX -0.04852 -0.10314 0.06137 0.04893 -0.12454 94 2PY 0.05939 0.05359 -0.16079 0.08973 0.14610 95 2PZ -0.01001 -0.05705 -0.02889 0.07991 -0.01997 96 3S -0.78594 0.62462 1.29342 -1.39559 -0.53661 97 3PX 0.09132 0.09130 -0.14051 -0.19624 0.03458 98 3PY -0.09100 -0.05776 0.46479 -0.09337 -0.08640 99 3PZ -0.04538 0.04836 0.22370 -0.14246 -0.01697 100 4XX 0.86333 -0.71965 -0.70306 1.07814 0.32188 101 4YY 0.96115 -0.62141 -0.76879 0.96656 0.36333 102 4ZZ 0.87521 -0.67386 -0.64649 0.91492 0.20804 103 4XY -0.00693 0.01115 0.07435 -0.15817 -0.15290 104 4XZ -0.05375 -0.06192 0.07326 0.12617 0.02085 105 4YZ 0.02700 0.02332 -0.03642 -0.06280 -0.00300 106 8 C 1S 0.23757 0.16534 -0.18814 -0.23554 0.03365 107 2S -1.46025 -1.09690 0.88888 1.42515 -0.16536 108 2PX 0.06412 -0.11581 -0.11606 -0.00923 0.16980 109 2PY 0.03619 -0.01196 -0.12704 -0.11213 0.07638 110 2PZ 0.01018 -0.05705 0.02871 0.07648 0.03028 111 3S -0.78228 -0.62288 1.29476 1.45273 -0.35403 112 3PX -0.11572 0.10676 0.30139 -0.13855 -0.08184 113 3PY -0.04871 0.02033 0.38090 0.16647 -0.04642 114 3PZ 0.04375 0.04786 -0.22328 -0.14303 -0.00126 115 4XX 0.88458 0.71194 -0.75701 -1.19993 0.26677 116 4YY 0.94739 0.62705 -0.71683 -0.91411 0.15157 117 4ZZ 0.88013 0.67294 -0.64746 -0.93348 0.08938 118 4XY 0.04238 -0.03093 -0.08026 -0.08680 0.11798 119 4XZ -0.05929 0.06614 0.08123 -0.14220 0.00268 120 4YZ -0.00574 -0.00124 0.00677 -0.01129 -0.00613 121 9 H 1S -0.02626 -0.04313 -0.08606 -0.01429 0.04806 122 2S 0.06364 0.12382 0.03565 0.07835 -0.14277 123 10 H 1S 0.02402 0.04302 -0.08614 -0.00799 -0.04936 124 2S -0.05986 -0.12374 0.03582 0.05954 0.15159 125 11 H 1S 0.10571 0.04313 0.08606 0.04806 0.01429 126 2S -0.18671 -0.12383 -0.03565 -0.14277 -0.07835 127 12 H 1S 0.10627 -0.04302 0.08614 -0.04936 0.00799 128 2S -0.18837 0.12375 -0.03582 0.15159 -0.05954 129 13 H 1S 0.02626 -0.04313 -0.08606 0.01429 -0.04806 130 2S -0.06363 0.12382 0.03565 -0.07834 0.14277 131 14 H 1S -0.02402 0.04303 -0.08614 0.00799 0.04937 132 2S 0.05986 -0.12374 0.03581 -0.05954 -0.15159 133 15 H 1S -0.10571 0.04313 0.08606 -0.04806 -0.01429 134 2S 0.18671 -0.12384 -0.03565 0.14277 0.07835 135 16 H 1S -0.10628 -0.04302 0.08614 0.04936 -0.00799 136 2S 0.18837 0.12376 -0.03582 -0.15159 0.05954 136 (A)--V EIGENVALUES -- 4.64531 1 1 C 1S -0.16736 2 2S 0.95541 3 2PX 0.14011 4 2PY 0.01349 5 2PZ 0.04986 6 3S 1.51891 7 3PX -0.23662 8 3PY 0.27496 9 3PZ -0.21712 10 4XX -0.75498 11 4YY -0.86583 12 4ZZ -0.65221 13 4XY -0.23094 14 4XZ 0.09280 15 4YZ 0.15021 16 2 C 1S 0.16737 17 2S -0.95535 18 2PX -0.12556 19 2PY 0.06408 20 2PZ 0.04963 21 3S -1.51880 22 3PX 0.32169 23 3PY 0.16850 24 3PZ -0.21688 25 4XX 0.63314 26 4YY 0.98737 27 4ZZ 0.65255 28 4XY -0.12448 29 4XZ 0.03109 30 4YZ -0.17423 31 3 C 1S -0.16736 32 2S 0.95541 33 2PX -0.01349 34 2PY 0.14011 35 2PZ -0.04986 36 3S 1.51891 37 3PX -0.27496 38 3PY -0.23662 39 3PZ 0.21712 40 4XX -0.86583 41 4YY -0.75498 42 4ZZ -0.65221 43 4XY 0.23094 44 4XZ 0.15022 45 4YZ -0.09280 46 4 C 1S 0.16737 47 2S -0.95535 48 2PX -0.06408 49 2PY -0.12556 50 2PZ -0.04964 51 3S -1.51881 52 3PX -0.16850 53 3PY 0.32169 54 3PZ 0.21688 55 4XX 0.98737 56 4YY 0.63314 57 4ZZ 0.65256 58 4XY 0.12447 59 4XZ -0.17423 60 4YZ -0.03109 61 5 C 1S -0.16736 62 2S 0.95541 63 2PX -0.14011 64 2PY -0.01349 65 2PZ 0.04986 66 3S 1.51892 67 3PX 0.23662 68 3PY -0.27496 69 3PZ -0.21712 70 4XX -0.75498 71 4YY -0.86583 72 4ZZ -0.65222 73 4XY -0.23095 74 4XZ -0.09280 75 4YZ -0.15021 76 6 C 1S 0.16737 77 2S -0.95535 78 2PX 0.12556 79 2PY -0.06408 80 2PZ 0.04963 81 3S -1.51880 82 3PX -0.32168 83 3PY -0.16851 84 3PZ -0.21687 85 4XX 0.63313 86 4YY 0.98736 87 4ZZ 0.65255 88 4XY -0.12448 89 4XZ -0.03109 90 4YZ 0.17423 91 7 C 1S -0.16736 92 2S 0.95539 93 2PX 0.01350 94 2PY -0.14011 95 2PZ -0.04986 96 3S 1.51888 97 3PX 0.27495 98 3PY 0.23662 99 3PZ 0.21712 100 4XX -0.86581 101 4YY -0.75496 102 4ZZ -0.65220 103 4XY 0.23094 104 4XZ -0.15021 105 4YZ 0.09280 106 8 C 1S 0.16736 107 2S -0.95533 108 2PX 0.06409 109 2PY 0.12556 110 2PZ -0.04963 111 3S -1.51877 112 3PX 0.16849 113 3PY -0.32168 114 3PZ 0.21688 115 4XX 0.98735 116 4YY 0.63313 117 4ZZ 0.65254 118 4XY 0.12447 119 4XZ 0.17422 120 4YZ 0.03109 121 9 H 1S 0.02371 122 2S -0.06475 123 10 H 1S -0.02374 124 2S 0.06460 125 11 H 1S 0.02371 126 2S -0.06475 127 12 H 1S -0.02374 128 2S 0.06459 129 13 H 1S 0.02371 130 2S -0.06475 131 14 H 1S -0.02374 132 2S 0.06459 133 15 H 1S 0.02371 134 2S -0.06475 135 16 H 1S -0.02374 136 2S 0.06459 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05281 2 2S -0.06430 0.33011 3 2PX 0.00211 -0.00564 0.41591 4 2PY 0.00378 -0.00322 0.01519 0.39129 5 2PZ -0.00155 -0.00049 0.02117 -0.02627 0.35750 6 3S -0.16217 0.25779 0.00320 0.02695 -0.00023 7 3PX -0.00861 0.02473 0.14369 -0.02511 -0.02036 8 3PY -0.00227 0.00052 -0.01608 0.15783 0.04897 9 3PZ -0.00080 0.00739 -0.02307 0.03974 0.18993 10 4XX -0.01854 -0.00048 0.00138 -0.00765 0.01316 11 4YY -0.01562 -0.00620 0.00205 0.00608 -0.00947 12 4ZZ -0.01386 -0.01073 0.00540 0.00223 -0.00059 13 4XY -0.00006 0.00111 -0.01384 -0.00010 -0.00729 14 4XZ -0.00309 0.00605 0.01231 -0.00909 0.00056 15 4YZ 0.00317 -0.00675 -0.00392 -0.00928 -0.00248 16 2 C 1S 0.01487 -0.02860 -0.00779 -0.06109 0.03872 17 2S -0.02859 0.05165 0.01753 0.12633 -0.08160 18 2PX 0.01527 -0.03025 0.00467 -0.05104 0.04402 19 2PY 0.05965 -0.12388 -0.03477 -0.21181 0.15820 20 2PZ -0.03873 0.08163 0.01729 0.16337 -0.02175 21 3S -0.00718 0.02869 -0.01829 0.12148 -0.08604 22 3PX 0.00697 -0.01797 0.01448 -0.00401 0.01740 23 3PY 0.00574 -0.02353 -0.02623 -0.06130 0.06292 24 3PZ -0.00817 0.02397 -0.00370 0.04751 -0.00655 25 4XX 0.00257 -0.00584 -0.00397 -0.00707 0.00548 26 4YY -0.00478 0.00816 0.00271 -0.00284 -0.00964 27 4ZZ -0.00030 -0.00016 0.00016 0.00172 0.00831 28 4XY -0.00160 0.00364 -0.00886 0.00443 -0.00321 29 4XZ 0.00004 -0.00014 0.00666 -0.00165 -0.00051 30 4YZ 0.00487 -0.00882 -0.00253 -0.00900 -0.00167 31 3 C 1S -0.00373 0.00871 -0.00416 0.01427 -0.00500 32 2S 0.00721 -0.01755 0.00812 -0.03768 0.00970 33 2PX 0.00150 -0.00506 -0.00830 -0.01482 0.00126 34 2PY -0.01349 0.03381 -0.00860 0.04661 -0.03207 35 2PZ 0.00400 -0.00898 -0.01424 -0.01639 -0.01103 36 3S 0.00939 -0.02266 0.05935 -0.03588 -0.00853 37 3PX 0.00354 -0.00287 -0.00501 -0.03733 -0.00575 38 3PY -0.00835 0.01803 -0.02396 0.01128 -0.01959 39 3PZ 0.00135 -0.00296 -0.01057 0.00068 -0.02683 40 4XX 0.00077 -0.00142 -0.00108 -0.00451 0.00171 41 4YY -0.00158 0.00338 -0.00007 0.00811 -0.00434 42 4ZZ -0.00037 0.00056 0.00004 0.00086 0.00027 43 4XY -0.00090 0.00147 0.00056 0.00196 -0.00131 44 4XZ -0.00075 0.00155 -0.00004 0.00266 -0.00046 45 4YZ 0.00127 -0.00273 0.00008 -0.00617 0.00069 46 4 C 1S -0.00168 0.00273 -0.00060 0.00846 0.00098 47 2S 0.00273 -0.00682 0.00492 -0.02124 -0.00842 48 2PX 0.00764 -0.01794 -0.00064 -0.01731 0.01813 49 2PY -0.00366 0.01238 -0.00843 0.00957 -0.00013 50 2PZ 0.00098 -0.00841 0.00656 0.01692 0.00581 51 3S 0.00928 -0.01151 -0.00938 -0.04919 0.01565 52 3PX 0.00537 -0.01122 -0.00355 -0.01234 0.01933 53 3PY -0.00540 0.00993 0.00380 0.00627 -0.01290 54 3PZ -0.00058 -0.00603 0.01015 0.01932 0.00583 55 4XX -0.00001 -0.00025 -0.00031 -0.00184 -0.00108 56 4YY -0.00044 0.00026 -0.00015 0.00120 0.00040 57 4ZZ -0.00033 0.00014 0.00097 0.00049 0.00021 58 4XY -0.00018 0.00054 0.00032 0.00101 -0.00161 59 4XZ -0.00027 0.00059 -0.00100 0.00062 0.00000 60 4YZ 0.00032 -0.00062 0.00021 -0.00138 0.00091 61 5 C 1S 0.00066 -0.00073 0.00097 -0.00003 0.00176 62 2S -0.00073 0.00133 0.00062 -0.00257 -0.00900 63 2PX -0.00097 -0.00062 0.00863 -0.00089 -0.01368 64 2PY 0.00003 0.00257 -0.00089 0.00469 -0.00059 65 2PZ 0.00176 -0.00900 0.01368 0.00059 -0.00637 66 3S -0.00962 0.01468 -0.01804 0.00410 -0.00158 67 3PX -0.00324 0.00294 0.00133 0.00459 -0.00608 68 3PY 0.00335 -0.00327 0.00546 0.00166 -0.00333 69 3PZ 0.00398 -0.00990 0.01330 0.00684 0.00146 70 4XX 0.00021 -0.00071 0.00034 -0.00050 0.00011 71 4YY -0.00040 0.00119 -0.00004 -0.00165 -0.00280 72 4ZZ 0.00033 -0.00071 0.00040 0.00125 0.00155 73 4XY -0.00030 0.00068 0.00039 -0.00182 -0.00252 74 4XZ -0.00006 -0.00004 -0.00007 0.00052 0.00005 75 4YZ 0.00019 -0.00065 0.00051 0.00090 0.00103 76 6 C 1S -0.00088 0.00111 -0.00564 0.00368 0.00752 77 2S 0.00111 -0.00061 0.00929 -0.01029 -0.01821 78 2PX 0.00658 -0.01240 0.01257 0.01556 0.01971 79 2PY 0.00135 -0.00614 -0.00903 0.02925 0.04372 80 2PZ -0.00751 0.01817 0.00235 -0.04789 -0.05972 81 3S 0.00910 -0.01541 0.05062 -0.00642 -0.03792 82 3PX 0.00835 -0.01630 0.01779 0.03033 0.02598 83 3PY 0.00404 -0.00802 -0.00475 0.02711 0.03429 84 3PZ -0.00323 0.00932 0.00394 -0.03297 -0.04843 85 4XX 0.00037 -0.00104 0.00106 0.00136 0.00106 86 4YY -0.00038 0.00135 -0.00192 -0.00054 -0.00013 87 4ZZ -0.00007 -0.00003 -0.00045 0.00053 0.00075 88 4XY -0.00049 0.00094 -0.00125 -0.00057 -0.00102 89 4XZ 0.00007 -0.00024 0.00028 0.00075 0.00044 90 4YZ -0.00003 -0.00012 -0.00075 0.00031 0.00070 91 7 C 1S -0.00373 0.00721 -0.01349 -0.00150 -0.00400 92 2S 0.00871 -0.01755 0.03381 0.00506 0.00898 93 2PX 0.01427 -0.03768 0.04661 0.01482 0.01639 94 2PY 0.00416 -0.00812 0.00860 -0.00830 -0.01424 95 2PZ 0.00500 -0.00970 0.03207 0.00126 -0.01103 96 3S 0.00316 -0.01074 0.04130 -0.02789 0.03908 97 3PX 0.00539 -0.01828 0.03750 -0.01085 0.01736 98 3PY -0.00112 0.00002 -0.02309 -0.00639 0.00010 99 3PZ -0.00329 0.00698 0.01316 -0.02181 -0.01172 100 4XX -0.00140 0.00258 -0.00423 -0.00713 -0.00730 101 4YY 0.00008 -0.00007 0.00041 0.00144 0.00093 102 4ZZ 0.00012 -0.00035 -0.00168 0.00425 0.00613 103 4XY -0.00107 0.00232 -0.00649 0.00265 0.00603 104 4XZ 0.00013 -0.00047 -0.00323 0.00340 0.00647 105 4YZ -0.00125 0.00253 -0.00400 -0.00221 0.00071 106 8 C 1S 0.02018 -0.04046 0.07444 0.04409 0.00074 107 2S -0.04046 0.07122 -0.14973 -0.08983 0.00001 108 2PX -0.06838 0.13860 -0.16973 -0.19352 -0.08189 109 2PY -0.05304 0.10628 -0.21172 -0.00964 0.11097 110 2PZ 0.00062 0.00028 -0.07361 0.11674 0.20769 111 3S -0.00443 0.02966 -0.12320 -0.04607 -0.00320 112 3PX -0.01304 0.03163 -0.02581 -0.09755 -0.04627 113 3PY -0.00914 0.02949 -0.06914 0.03510 0.07912 114 3PZ -0.00172 -0.00139 -0.05203 0.07090 0.14637 115 4XX -0.00327 0.00528 0.00830 -0.00915 0.00008 116 4YY 0.00055 -0.00188 -0.00169 0.01156 -0.00018 117 4ZZ 0.00269 -0.00611 0.00716 0.00483 0.00089 118 4XY -0.00474 0.00935 -0.00988 0.00035 0.00070 119 4XZ 0.00031 -0.00111 0.00185 0.00167 0.01208 120 4YZ -0.00086 0.00185 -0.00147 -0.00137 0.00728 121 9 H 1S -0.05864 0.11281 0.21196 -0.09235 0.13339 122 2S -0.01147 0.02521 0.18856 -0.08165 0.12549 123 10 H 1S 0.01254 -0.02906 -0.02148 -0.03489 0.02231 124 2S 0.01599 -0.03298 -0.04492 -0.05919 0.05418 125 11 H 1S -0.00865 0.01905 0.00240 0.03587 -0.01586 126 2S -0.01118 0.02492 -0.00135 0.07354 -0.01985 127 12 H 1S -0.00033 0.00078 -0.00067 0.00390 0.00488 128 2S 0.00015 0.00053 -0.00373 0.00905 0.01391 129 13 H 1S 0.00197 -0.00433 0.00011 0.00381 0.00903 130 2S 0.00241 -0.00617 -0.00003 0.00425 0.01661 131 14 H 1S 0.00068 -0.00301 0.00230 0.00601 0.00390 132 2S 0.00290 -0.00838 0.00650 0.01689 0.01986 133 15 H 1S -0.00659 0.01506 -0.03155 0.00758 0.02723 134 2S -0.01090 0.02255 -0.05892 0.00861 0.03578 135 16 H 1S 0.01376 -0.02995 0.02300 0.03035 -0.01324 136 2S 0.01822 -0.03490 0.04497 0.07333 -0.02454 6 7 8 9 10 6 3S 0.23134 7 3PX 0.01816 0.05971 8 3PY 0.01477 -0.02155 0.08038 9 3PZ 0.00522 -0.02747 0.04918 0.11490 10 4XX 0.00003 0.00042 -0.00027 0.00575 0.00107 11 4YY -0.00424 0.00006 0.00005 -0.00494 -0.00058 12 4ZZ -0.00730 0.00083 0.00032 -0.00022 0.00013 13 4XY -0.00089 -0.00392 -0.00027 -0.00275 -0.00031 14 4XZ 0.00531 0.00548 -0.00396 -0.00238 0.00032 15 4YZ -0.00545 -0.00049 -0.00353 -0.00311 0.00014 16 2 C 1S -0.00717 0.00436 -0.00791 0.00817 0.00252 17 2S 0.02867 -0.00803 0.02851 -0.02398 -0.00609 18 2PX -0.06159 0.01449 -0.00379 0.02089 0.00541 19 2PY -0.10610 -0.02605 -0.06129 0.04271 0.00767 20 2PZ 0.08618 0.00699 0.06508 -0.00662 -0.00533 21 3S 0.00429 -0.01861 0.02433 -0.02107 -0.00714 22 3PX -0.02617 0.00735 0.00419 0.00502 0.00165 23 3PY -0.01571 -0.01122 -0.01047 0.01842 0.00333 24 3PZ 0.02119 0.00208 0.01915 -0.00633 -0.00209 25 4XX -0.00758 -0.00170 -0.00222 0.00335 0.00046 26 4YY 0.00878 0.00307 -0.00230 -0.00685 -0.00034 27 4ZZ 0.00038 -0.00022 0.00241 0.00493 0.00034 28 4XY 0.00300 -0.00230 0.00248 -0.00023 -0.00012 29 4XZ 0.00213 0.00250 -0.00098 -0.00162 -0.00003 30 4YZ -0.00855 -0.00057 -0.00410 -0.00248 0.00005 31 3 C 1S 0.00316 0.00112 0.00539 0.00329 0.00008 32 2S -0.01074 -0.00002 -0.01828 -0.00698 -0.00007 33 2PX 0.02790 -0.00639 0.01085 -0.02181 -0.00144 34 2PY 0.04130 0.02309 0.03750 -0.01316 0.00041 35 2PZ -0.03908 0.00009 -0.01736 -0.01172 -0.00093 36 3S -0.01728 0.02156 -0.02320 -0.01944 -0.00035 37 3PX 0.00554 0.00151 -0.00927 -0.01781 -0.00023 38 3PY 0.01965 0.00197 0.01055 -0.01045 -0.00048 39 3PZ -0.01346 0.00232 -0.00514 -0.02027 -0.00145 40 4XX -0.00337 0.00017 -0.00191 0.00044 0.00024 41 4YY 0.00515 -0.00030 0.00319 -0.00137 -0.00034 42 4ZZ 0.00069 0.00033 0.00092 0.00067 0.00006 43 4XY 0.00309 0.00091 0.00185 -0.00059 -0.00001 44 4XZ 0.00170 -0.00015 0.00096 -0.00052 -0.00013 45 4YZ -0.00441 -0.00026 -0.00347 0.00046 0.00016 46 4 C 1S 0.00928 -0.00304 0.00698 -0.00057 -0.00048 47 2S -0.01148 0.00510 -0.01407 -0.00606 0.00051 48 2PX -0.04923 0.00195 -0.01464 0.02176 0.00130 49 2PY 0.00936 0.00160 0.00071 0.00236 -0.00049 50 2PZ 0.01553 -0.00483 0.02265 0.00590 -0.00076 51 3S -0.01716 -0.00313 -0.02335 0.00578 0.00207 52 3PX -0.02288 -0.00144 -0.00152 0.01514 0.00119 53 3PY 0.00574 0.00662 -0.00343 -0.00732 -0.00063 54 3PZ 0.00570 -0.00121 0.01667 0.00796 -0.00034 55 4XX -0.00113 0.00045 -0.00105 -0.00158 -0.00004 56 4YY 0.00139 -0.00055 0.00090 0.00058 -0.00005 57 4ZZ 0.00014 0.00030 0.00014 0.00056 0.00003 58 4XY 0.00172 0.00045 0.00117 -0.00106 -0.00004 59 4XZ 0.00068 -0.00043 0.00041 -0.00039 -0.00004 60 4YZ -0.00095 -0.00028 -0.00091 0.00051 0.00001 61 5 C 1S -0.00962 0.00324 -0.00335 0.00398 0.00021 62 2S 0.01468 -0.00294 0.00327 -0.00990 -0.00071 63 2PX 0.01804 0.00133 0.00546 -0.01330 -0.00034 64 2PY -0.00410 0.00459 0.00166 -0.00684 0.00050 65 2PZ -0.00157 0.00608 0.00333 0.00146 0.00011 66 3S 0.02253 -0.00693 0.00777 -0.00106 -0.00124 67 3PX 0.00693 0.00210 0.00508 -0.00262 -0.00011 68 3PY -0.00777 0.00508 0.00081 -0.00819 0.00035 69 3PZ -0.00106 0.00262 0.00819 0.00442 0.00032 70 4XX -0.00124 0.00011 -0.00035 0.00032 0.00007 71 4YY 0.00110 0.00082 -0.00179 -0.00209 -0.00012 72 4ZZ -0.00154 -0.00015 0.00093 0.00142 0.00004 73 4XY 0.00237 0.00023 -0.00129 -0.00209 -0.00005 74 4XZ 0.00154 -0.00040 0.00079 -0.00005 0.00001 75 4YZ -0.00081 -0.00016 0.00104 0.00100 -0.00002 76 6 C 1S 0.00910 -0.00629 0.00682 0.00324 0.00056 77 2S -0.01535 0.01222 -0.01345 -0.00937 -0.00127 78 2PX -0.04935 0.01030 0.01134 0.01574 -0.00077 79 2PY 0.01259 -0.02375 0.03450 0.02929 0.00185 80 2PZ 0.03809 0.01151 -0.04132 -0.04851 -0.00150 81 3S -0.02070 0.02349 -0.01455 -0.02520 -0.00212 82 3PX -0.02721 0.00172 0.01995 0.01935 -0.00005 83 3PY -0.00498 -0.01071 0.02516 0.02370 0.00160 84 3PZ 0.02527 0.00927 -0.02902 -0.03882 -0.00088 85 4XX -0.00094 0.00015 0.00165 0.00061 0.00027 86 4YY 0.00183 -0.00073 -0.00094 -0.00027 -0.00017 87 4ZZ 0.00104 -0.00070 0.00083 0.00061 0.00004 88 4XY 0.00264 -0.00103 -0.00029 -0.00065 -0.00013 89 4XZ 0.00111 -0.00006 0.00061 -0.00001 0.00014 90 4YZ -0.00026 -0.00080 0.00070 0.00113 -0.00012 91 7 C 1S 0.00939 -0.00835 -0.00354 -0.00135 -0.00158 92 2S -0.02266 0.01803 0.00287 0.00296 0.00338 93 2PX -0.03588 0.01128 0.03733 -0.00068 0.00811 94 2PY -0.05935 0.02395 -0.00502 -0.01057 0.00007 95 2PZ 0.00853 0.01959 -0.00575 -0.02683 0.00434 96 3S -0.01728 0.01965 -0.00554 0.01347 0.00515 97 3PX -0.02320 0.01055 0.00927 0.00514 0.00319 98 3PY -0.02156 -0.00197 0.00151 0.00232 0.00030 99 3PZ 0.01944 0.01045 -0.01781 -0.02027 0.00137 100 4XX 0.00230 -0.00006 -0.00344 -0.00530 0.00008 101 4YY -0.00035 -0.00048 0.00023 0.00145 -0.00034 102 4ZZ 0.00066 -0.00194 0.00298 0.00414 0.00008 103 4XY 0.00360 -0.00354 0.00262 0.00463 0.00012 104 4XZ -0.00072 -0.00204 0.00348 0.00445 0.00038 105 4YZ 0.00395 -0.00143 -0.00113 0.00055 -0.00003 106 8 C 1S -0.00442 0.01327 0.00877 -0.00168 -0.00277 107 2S 0.02965 -0.03900 -0.01860 -0.00150 0.00462 108 2PX 0.08829 -0.03006 -0.09580 -0.04700 -0.00607 109 2PY 0.09753 -0.06735 0.03927 0.07431 0.00905 110 2PZ -0.00314 -0.05670 0.07194 0.14646 0.00028 111 3S -0.00233 -0.03173 -0.00091 -0.00089 0.00396 112 3PX 0.01263 0.00519 -0.04963 -0.03480 -0.00204 113 3PY 0.02912 -0.02723 0.03553 0.05490 0.00402 114 3PZ -0.00094 -0.03829 0.05237 0.09996 0.00262 115 4XX 0.00526 0.00454 -0.00448 -0.00250 0.00040 116 4YY -0.00212 -0.00192 0.00412 0.00227 -0.00057 117 4ZZ -0.00463 0.00142 0.00181 0.00083 -0.00012 118 4XY 0.00857 -0.00329 0.00070 0.00167 -0.00008 119 4XZ -0.00107 -0.00048 0.00337 0.00668 0.00063 120 4YZ 0.00350 -0.00092 0.00085 0.00365 0.00037 121 9 H 1S 0.08999 0.07990 -0.02693 0.04343 0.00759 122 2S 0.02025 0.06329 -0.02114 0.04062 0.00758 123 10 H 1S -0.05952 -0.00864 -0.00951 0.01960 0.00317 124 2S -0.05969 -0.01493 -0.01194 0.03539 0.00479 125 11 H 1S 0.04555 0.00905 0.03006 -0.01093 -0.00067 126 2S 0.05045 0.00450 0.04467 -0.00497 -0.00148 127 12 H 1S 0.00688 -0.00165 0.00327 0.00520 -0.00026 128 2S 0.00854 -0.00661 0.00781 0.01133 -0.00032 129 13 H 1S -0.01401 0.00090 0.00202 0.00828 0.00030 130 2S -0.02465 0.00164 0.00142 0.01564 0.00076 131 14 H 1S 0.00681 -0.00234 0.00559 0.00365 0.00120 132 2S 0.00612 -0.00420 0.01627 0.01196 0.00245 133 15 H 1S 0.03235 -0.02244 0.00347 0.02738 -0.00153 134 2S 0.03801 -0.03348 0.00792 0.03451 -0.00175 135 16 H 1S -0.04492 0.00008 0.00152 0.00078 -0.00448 136 2S -0.04159 0.00587 0.01544 0.00011 -0.00601 11 12 13 14 15 11 4YY 0.00128 12 4ZZ 0.00017 0.00075 13 4XY 0.00035 -0.00034 0.00104 14 4XZ -0.00027 -0.00011 -0.00063 0.00103 15 4YZ 0.00004 -0.00007 0.00021 0.00012 0.00073 16 2 C 1S -0.00473 -0.00029 -0.00175 0.00176 0.00454 17 2S 0.00841 -0.00016 0.00289 -0.00312 -0.00826 18 2PX -0.00292 -0.00049 0.00903 -0.00597 0.00340 19 2PY 0.00200 -0.00166 -0.00191 0.00430 0.00831 20 2PZ 0.00949 -0.00831 0.00365 0.00014 0.00174 21 3S 0.00833 0.00038 0.00428 -0.00514 -0.00717 22 3PX 0.00129 -0.00109 0.00398 -0.00213 0.00191 23 3PY 0.00038 -0.00216 0.00041 0.00150 0.00374 24 3PZ 0.00560 -0.00493 0.00386 -0.00059 0.00289 25 4XX -0.00048 0.00031 0.00010 -0.00032 0.00004 26 4YY 0.00026 -0.00041 0.00006 0.00053 0.00026 27 4ZZ -0.00044 0.00004 -0.00013 -0.00011 0.00000 28 4XY -0.00013 -0.00021 0.00055 -0.00042 0.00006 29 4XZ -0.00006 0.00011 -0.00058 0.00054 0.00006 30 4YZ 0.00031 -0.00004 0.00028 -0.00002 0.00066 31 3 C 1S -0.00140 0.00012 0.00107 -0.00125 -0.00013 32 2S 0.00258 -0.00035 -0.00232 0.00253 0.00047 33 2PX 0.00713 -0.00425 0.00265 0.00221 0.00340 34 2PY -0.00423 -0.00168 0.00649 -0.00400 0.00323 35 2PZ 0.00730 -0.00613 0.00603 -0.00071 0.00647 36 3S 0.00230 0.00066 -0.00360 0.00395 0.00072 37 3PX 0.00344 -0.00298 0.00262 0.00113 0.00348 38 3PY -0.00006 -0.00194 0.00354 -0.00143 0.00204 39 3PZ 0.00530 -0.00414 0.00463 -0.00055 0.00445 40 4XX -0.00005 -0.00009 0.00037 -0.00019 0.00024 41 4YY 0.00008 0.00008 -0.00012 -0.00003 -0.00038 42 4ZZ -0.00026 0.00003 0.00004 -0.00009 0.00003 43 4XY -0.00031 0.00002 -0.00005 0.00002 0.00007 44 4XZ 0.00033 -0.00021 0.00012 0.00005 0.00006 45 4YZ -0.00021 0.00027 -0.00017 0.00005 -0.00009 46 4 C 1S 0.00004 -0.00033 0.00004 0.00020 -0.00037 47 2S -0.00050 0.00014 0.00019 -0.00036 0.00078 48 2PX -0.00206 0.00081 -0.00037 -0.00104 0.00064 49 2PY 0.00031 0.00072 0.00033 0.00022 -0.00134 50 2PZ 0.00007 0.00021 -0.00176 0.00084 -0.00034 51 3S -0.00182 0.00015 0.00024 -0.00063 0.00098 52 3PX -0.00136 0.00024 0.00033 -0.00080 0.00055 53 3PY 0.00059 0.00023 0.00065 -0.00014 -0.00054 54 3PZ -0.00066 0.00056 -0.00162 0.00033 -0.00054 55 4XX 0.00038 -0.00030 0.00029 0.00007 0.00033 56 4YY -0.00005 0.00011 -0.00018 0.00004 -0.00016 57 4ZZ -0.00022 0.00021 -0.00019 0.00003 -0.00019 58 4XY -0.00005 -0.00004 0.00015 -0.00008 0.00008 59 4XZ 0.00025 -0.00017 0.00022 -0.00001 0.00011 60 4YZ 0.00003 0.00010 -0.00014 0.00010 -0.00009 61 5 C 1S -0.00040 0.00033 -0.00030 0.00006 -0.00019 62 2S 0.00119 -0.00071 0.00068 0.00004 0.00065 63 2PX 0.00004 -0.00040 -0.00039 -0.00007 0.00051 64 2PY 0.00165 -0.00125 0.00182 0.00052 0.00090 65 2PZ -0.00280 0.00155 -0.00252 -0.00005 -0.00103 66 3S 0.00110 -0.00154 0.00237 -0.00154 0.00081 67 3PX -0.00082 0.00015 -0.00023 -0.00040 -0.00016 68 3PY 0.00179 -0.00093 0.00129 0.00079 0.00104 69 3PZ -0.00209 0.00142 -0.00209 0.00005 -0.00100 70 4XX -0.00012 0.00004 -0.00005 -0.00001 0.00002 71 4YY 0.00013 -0.00003 0.00003 0.00002 0.00000 72 4ZZ -0.00003 0.00007 -0.00003 0.00003 -0.00005 73 4XY 0.00003 -0.00003 0.00000 0.00004 0.00006 74 4XZ -0.00002 -0.00003 -0.00004 0.00002 0.00003 75 4YZ 0.00000 0.00005 -0.00006 0.00003 -0.00004 76 6 C 1S -0.00057 -0.00007 0.00007 0.00008 0.00000 77 2S 0.00158 -0.00003 0.00026 -0.00018 0.00020 78 2PX 0.00187 0.00061 0.00013 -0.00029 -0.00076 79 2PY -0.00141 0.00033 -0.00041 0.00074 -0.00031 80 2PZ 0.00057 -0.00075 -0.00028 -0.00015 0.00082 81 3S 0.00300 0.00105 -0.00084 0.00112 -0.00017 82 3PX 0.00085 0.00095 -0.00068 -0.00011 -0.00104 83 3PY -0.00116 0.00052 -0.00061 0.00037 -0.00054 84 3PZ 0.00052 -0.00061 -0.00013 0.00042 0.00104 85 4XX -0.00022 0.00004 -0.00010 0.00016 0.00004 86 4YY 0.00022 -0.00013 0.00017 -0.00011 0.00004 87 4ZZ -0.00012 0.00002 -0.00004 -0.00002 -0.00003 88 4XY 0.00003 -0.00003 0.00004 -0.00007 -0.00003 89 4XZ -0.00012 -0.00001 -0.00006 0.00000 0.00001 90 4YZ 0.00002 0.00003 0.00000 -0.00002 -0.00002 91 7 C 1S 0.00077 -0.00037 0.00090 -0.00127 -0.00075 92 2S -0.00142 0.00056 -0.00147 0.00273 0.00155 93 2PX -0.00451 0.00086 -0.00196 0.00617 0.00266 94 2PY 0.00108 -0.00004 0.00056 0.00008 0.00004 95 2PZ -0.00171 -0.00027 -0.00131 0.00069 0.00046 96 3S -0.00337 0.00069 -0.00309 0.00441 0.00170 97 3PX -0.00191 0.00092 -0.00185 0.00347 0.00096 98 3PY -0.00017 -0.00033 0.00091 -0.00026 0.00015 99 3PZ -0.00044 -0.00067 -0.00059 0.00046 0.00052 100 4XX -0.00005 -0.00026 0.00031 0.00021 0.00033 101 4YY 0.00024 0.00006 0.00001 -0.00016 -0.00013 102 4ZZ -0.00009 0.00003 -0.00002 -0.00027 -0.00021 103 4XY -0.00037 -0.00004 -0.00005 -0.00017 -0.00012 104 4XZ -0.00024 -0.00003 0.00007 -0.00009 -0.00006 105 4YZ -0.00019 -0.00009 -0.00002 -0.00005 0.00005 106 8 C 1S 0.00005 0.00269 -0.00496 0.00067 -0.00061 107 2S -0.00122 -0.00612 0.00965 -0.00129 0.00173 108 2PX 0.00139 -0.00712 0.00856 -0.00085 0.00277 109 2PY -0.01431 -0.00488 0.00012 -0.00036 0.00135 110 2PZ -0.00037 0.00085 0.00064 -0.01121 -0.00855 111 3S -0.00082 -0.00464 0.00916 -0.00285 0.00229 112 3PX 0.00141 -0.00220 0.00262 0.00152 0.00259 113 3PY -0.00660 -0.00066 -0.00119 -0.00170 -0.00114 114 3PZ -0.00284 0.00081 -0.00065 -0.00585 -0.00487 115 4XX -0.00044 -0.00009 -0.00050 0.00074 0.00018 116 4YY 0.00059 0.00012 0.00025 -0.00066 -0.00045 117 4ZZ 0.00015 0.00036 -0.00034 0.00004 -0.00005 118 4XY -0.00022 -0.00036 0.00029 -0.00018 -0.00015 119 4XZ -0.00042 0.00003 -0.00028 0.00014 -0.00005 120 4YZ -0.00054 -0.00006 -0.00035 0.00016 0.00010 121 9 H 1S -0.00644 -0.00104 -0.01021 0.01163 -0.00315 122 2S -0.00554 0.00159 -0.01033 0.00983 -0.00149 123 10 H 1S -0.00212 0.00213 0.00517 -0.00536 -0.00161 124 2S -0.00474 0.00166 0.00406 -0.00469 0.00020 125 11 H 1S -0.00151 -0.00013 0.00079 -0.00047 -0.00003 126 2S -0.00145 0.00003 0.00097 -0.00162 -0.00107 127 12 H 1S -0.00027 0.00100 -0.00115 0.00045 -0.00124 128 2S -0.00032 0.00124 -0.00186 0.00072 -0.00184 129 13 H 1S -0.00036 0.00036 0.00000 -0.00007 -0.00032 130 2S -0.00119 0.00087 -0.00041 -0.00028 -0.00077 131 14 H 1S -0.00135 0.00015 -0.00047 0.00048 0.00020 132 2S -0.00250 0.00049 -0.00131 0.00075 -0.00003 133 15 H 1S -0.00047 -0.00002 0.00000 -0.00130 -0.00062 134 2S -0.00092 -0.00035 0.00056 -0.00250 -0.00122 135 16 H 1S 0.00801 0.00072 0.00447 -0.00474 -0.00324 136 2S 0.00754 0.00213 0.00205 -0.00457 -0.00413 16 17 18 19 20 16 2 C 1S 2.05281 17 2S -0.06429 0.33010 18 2PX 0.00055 -0.00402 0.40219 19 2PY -0.00429 0.00507 -0.01952 0.40501 20 2PZ 0.00155 0.00052 -0.02932 -0.01669 0.35748 21 3S -0.16219 0.25782 -0.00702 -0.02635 0.00011 22 3PX -0.00716 0.02282 0.15974 0.02441 0.03702 23 3PY 0.00528 -0.00956 0.01533 0.14191 0.03819 24 3PZ 0.00077 -0.00730 0.03595 0.02847 0.18988 25 4XX -0.01811 -0.00190 0.01111 0.00177 -0.01440 26 4YY -0.01605 -0.00477 -0.00732 -0.00155 0.01073 27 4ZZ -0.01386 -0.01074 0.00418 -0.00407 0.00059 28 4XY 0.00120 -0.00306 0.00760 -0.00894 0.00364 29 4XZ 0.00404 -0.00810 -0.01384 0.00007 0.00141 30 4YZ 0.00182 -0.00405 0.00523 0.01078 0.00209 31 3 C 1S 0.02018 -0.04046 0.05304 -0.06838 -0.00061 32 2S -0.04046 0.07122 -0.10628 0.13859 -0.00028 33 2PX -0.04409 0.08983 -0.00964 0.19352 0.11674 34 2PY 0.07444 -0.14972 0.21172 -0.16973 0.07362 35 2PZ -0.00074 -0.00001 0.11097 0.08189 0.20769 36 3S -0.00442 0.02965 -0.09754 0.08829 0.00314 37 3PX -0.00877 0.01860 0.03926 0.09580 0.07194 38 3PY 0.01327 -0.03900 0.06735 -0.03006 0.05670 39 3PZ 0.00168 0.00150 0.07431 0.04700 0.14646 40 4XX 0.00005 -0.00122 0.01431 0.00139 0.00037 41 4YY -0.00277 0.00462 -0.00905 -0.00608 -0.00028 42 4ZZ 0.00269 -0.00612 0.00488 -0.00712 -0.00085 43 4XY 0.00496 -0.00965 0.00012 -0.00856 0.00064 44 4XZ -0.00061 0.00173 -0.00135 0.00277 0.00855 45 4YZ -0.00067 0.00129 -0.00036 0.00085 -0.01121 46 4 C 1S -0.00373 0.00721 -0.01200 0.00636 0.00398 47 2S 0.00870 -0.01754 0.02959 -0.01714 -0.00893 48 2PX 0.01173 -0.03205 0.03120 -0.03042 -0.02039 49 2PY -0.00911 0.02141 -0.02424 0.00711 -0.00727 50 2PZ -0.00499 0.00966 -0.02932 0.01298 -0.01103 51 3S 0.00314 -0.01073 0.04857 0.01068 -0.03925 52 3PX 0.00544 -0.01702 0.04311 -0.00886 -0.01614 53 3PY -0.00093 0.00671 0.00347 -0.01208 0.00657 54 3PZ 0.00329 -0.00699 -0.02023 -0.01537 -0.01160 55 4XX -0.00057 0.00086 0.00299 0.00694 0.00977 56 4YY -0.00076 0.00166 -0.00446 -0.00022 -0.00340 57 4ZZ 0.00012 -0.00036 -0.00312 -0.00334 -0.00613 58 4XY 0.00137 -0.00273 0.00558 -0.00376 0.00116 59 4XZ -0.00058 0.00137 0.00287 0.00314 0.00575 60 4YZ -0.00112 0.00218 -0.00426 0.00255 -0.00305 61 5 C 1S -0.00088 0.00111 -0.00658 -0.00135 -0.00751 62 2S 0.00111 -0.00061 0.01240 0.00614 0.01817 63 2PX 0.00564 -0.00929 0.01257 -0.00903 -0.00235 64 2PY -0.00368 0.01029 0.01556 0.02925 0.04789 65 2PZ 0.00752 -0.01821 -0.01972 -0.04372 -0.05973 66 3S 0.00910 -0.01535 0.04935 -0.01259 0.03809 67 3PX 0.00629 -0.01222 0.01030 -0.02375 -0.01151 68 3PY -0.00682 0.01345 0.01134 0.03450 0.04132 69 3PZ 0.00324 -0.00937 -0.01574 -0.02930 -0.04852 70 4XX 0.00056 -0.00127 0.00077 -0.00185 -0.00150 71 4YY -0.00057 0.00158 -0.00187 0.00141 0.00057 72 4ZZ -0.00007 -0.00003 -0.00061 -0.00033 -0.00075 73 4XY 0.00007 0.00026 -0.00013 0.00041 -0.00028 74 4XZ -0.00008 0.00018 -0.00029 0.00074 0.00015 75 4YZ 0.00000 -0.00020 -0.00076 -0.00031 -0.00082 76 6 C 1S 0.00066 -0.00074 0.00092 -0.00033 -0.00175 77 2S -0.00074 0.00134 0.00150 0.00217 0.00900 78 2PX -0.00092 -0.00150 0.00870 -0.00067 0.01253 79 2PY 0.00033 -0.00217 -0.00067 0.00462 -0.00557 80 2PZ -0.00175 0.00900 -0.01253 0.00557 -0.00643 81 3S -0.00960 0.01462 -0.01827 0.00277 0.00138 82 3PX -0.00425 0.00392 -0.00205 -0.00310 0.00437 83 3PY -0.00191 0.00193 -0.00396 0.00493 -0.00538 84 3PZ -0.00397 0.00989 -0.00987 0.01117 0.00133 85 4XX 0.00030 -0.00086 -0.00010 -0.00041 -0.00120 86 4YY -0.00049 0.00134 0.00117 0.00231 0.00389 87 4ZZ 0.00033 -0.00071 -0.00008 -0.00131 -0.00155 88 4XY -0.00002 0.00026 -0.00072 -0.00066 -0.00069 89 4XZ 0.00012 -0.00020 0.00029 0.00004 -0.00034 90 4YZ 0.00015 -0.00062 0.00004 -0.00112 -0.00097 91 7 C 1S -0.00168 0.00273 -0.00366 -0.00764 -0.00098 92 2S 0.00273 -0.00682 0.01238 0.01794 0.00841 93 2PX 0.00846 -0.02124 0.00957 0.01731 -0.01692 94 2PY 0.00060 -0.00492 0.00843 -0.00065 0.00655 95 2PZ -0.00098 0.00842 0.00013 0.01814 0.00581 96 3S 0.00928 -0.01148 0.00936 0.04923 -0.01553 97 3PX 0.00698 -0.01407 0.00071 0.01464 -0.02265 98 3PY 0.00304 -0.00510 -0.00160 0.00195 -0.00483 99 3PZ 0.00057 0.00606 -0.00236 0.02176 0.00590 100 4XX 0.00004 -0.00050 0.00031 0.00206 -0.00007 101 4YY -0.00048 0.00051 -0.00049 -0.00130 0.00076 102 4ZZ -0.00033 0.00014 0.00072 -0.00081 -0.00021 103 4XY -0.00004 -0.00019 -0.00033 -0.00037 -0.00176 104 4XZ 0.00037 -0.00078 0.00134 0.00064 -0.00034 105 4YZ 0.00020 -0.00036 0.00022 0.00104 -0.00084 106 8 C 1S -0.00373 0.00870 -0.00911 -0.01173 0.00499 107 2S 0.00721 -0.01754 0.02141 0.03205 -0.00966 108 2PX 0.00636 -0.01714 0.00711 0.03042 -0.01298 109 2PY 0.01200 -0.02959 0.02424 0.03120 -0.02932 110 2PZ -0.00399 0.00893 0.00727 -0.02039 -0.01103 111 3S 0.00939 -0.02266 0.06833 0.01143 0.00856 112 3PX 0.00636 -0.00929 0.01810 0.03470 -0.00176 113 3PY 0.00647 -0.01572 0.02123 -0.01190 -0.02034 114 3PZ -0.00134 0.00295 0.01014 -0.00318 -0.02674 115 4XX 0.00098 -0.00164 0.00027 0.00414 -0.00167 116 4YY -0.00180 0.00360 -0.00267 -0.00707 0.00430 117 4ZZ -0.00037 0.00056 -0.00028 -0.00081 -0.00027 118 4XY -0.00027 0.00083 -0.00132 -0.00330 0.00143 119 4XZ 0.00117 -0.00245 0.00180 0.00438 -0.00069 120 4YZ 0.00091 -0.00197 0.00180 0.00440 -0.00047 121 9 H 1S 0.01254 -0.02906 -0.00711 0.04034 -0.02234 122 2S 0.01600 -0.03300 -0.01993 0.07160 -0.05423 123 10 H 1S -0.05865 0.11283 0.23113 0.00782 -0.13324 124 2S -0.01148 0.02524 0.20536 0.00643 -0.12540 125 11 H 1S 0.01376 -0.02995 0.01024 -0.03667 0.01332 126 2S 0.01822 -0.03489 0.01491 -0.08469 0.02473 127 12 H 1S -0.00658 0.01503 -0.03211 0.00451 -0.02729 128 2S -0.01088 0.02249 -0.05791 0.01360 -0.03592 129 13 H 1S 0.00067 -0.00301 -0.00005 -0.00642 -0.00387 130 2S 0.00289 -0.00837 -0.00012 -0.01807 -0.01976 131 14 H 1S 0.00197 -0.00434 -0.00129 -0.00360 -0.00904 132 2S 0.00241 -0.00619 -0.00157 -0.00397 -0.01666 133 15 H 1S -0.00033 0.00078 -0.00205 -0.00337 -0.00487 134 2S 0.00014 0.00054 -0.00679 -0.00704 -0.01386 135 16 H 1S -0.00865 0.01905 -0.01096 -0.03422 0.01586 136 2S -0.01118 0.02490 -0.02831 -0.06788 0.01981 21 22 23 24 25 21 3S 0.23142 22 3PX 0.01137 0.07731 23 3PY -0.02047 0.02285 0.06294 24 3PZ -0.00527 0.04363 0.03571 0.11479 25 4XX 0.00000 0.00253 -0.00094 -0.00593 0.00131 26 4YY -0.00421 -0.00199 0.00098 0.00513 -0.00082 27 4ZZ -0.00730 0.00064 -0.00061 0.00021 0.00034 28 4XY -0.00104 0.00240 -0.00130 0.00221 -0.00001 29 4XZ -0.00694 -0.00578 -0.00027 -0.00108 -0.00057 30 4YZ -0.00313 0.00319 0.00383 0.00376 0.00022 31 3 C 1S -0.00443 0.00914 -0.01304 0.00172 0.00055 32 2S 0.02966 -0.02949 0.03163 0.00139 -0.00188 33 2PX 0.04607 0.03510 0.09755 0.07090 -0.01156 34 2PY -0.12320 0.06914 -0.02580 0.05203 -0.00169 35 2PZ 0.00320 0.07912 0.04627 0.14637 0.00018 36 3S -0.00233 -0.02913 0.01263 0.00094 -0.00212 37 3PX 0.00091 0.03552 0.04963 0.05237 -0.00412 38 3PY -0.03173 0.02723 0.00519 0.03829 -0.00192 39 3PZ 0.00090 0.05490 0.03480 0.09996 -0.00227 40 4XX -0.00082 0.00660 0.00141 0.00284 0.00059 41 4YY 0.00396 -0.00402 -0.00204 -0.00262 -0.00057 42 4ZZ -0.00464 0.00066 -0.00220 -0.00081 0.00012 43 4XY -0.00916 -0.00119 -0.00262 -0.00065 -0.00025 44 4XZ 0.00229 0.00114 0.00259 0.00487 -0.00045 45 4YZ 0.00285 -0.00170 -0.00152 -0.00585 0.00066 46 4 C 1S 0.00939 -0.00647 0.00636 0.00135 -0.00180 47 2S -0.02266 0.01572 -0.00929 -0.00295 0.00360 48 2PX -0.01143 -0.01191 -0.03470 -0.00318 0.00707 49 2PY 0.06832 -0.02123 0.01810 -0.01015 -0.00267 50 2PZ -0.00856 -0.02034 0.00176 -0.02674 -0.00430 51 3S -0.01728 0.02023 -0.00216 -0.01361 0.00584 52 3PX -0.01361 0.00676 -0.01148 -0.00397 0.00345 53 3PY 0.02854 -0.00010 0.00527 0.00406 -0.00105 54 3PZ -0.01939 -0.01627 -0.01275 -0.02012 -0.00148 55 4XX -0.00019 0.00350 0.00346 0.00713 -0.00019 56 4YY 0.00214 -0.00282 -0.00028 -0.00328 -0.00019 57 4ZZ 0.00065 -0.00290 -0.00207 -0.00414 0.00007 58 4XY -0.00367 0.00242 -0.00046 0.00072 -0.00012 59 4XZ 0.00212 0.00261 0.00289 0.00392 -0.00025 60 4YZ 0.00341 -0.00203 0.00054 -0.00216 0.00006 61 5 C 1S 0.00910 -0.00835 -0.00404 -0.00323 0.00037 62 2S -0.01541 0.01630 0.00802 0.00932 -0.00104 63 2PX -0.05062 0.01779 -0.00475 -0.00394 -0.00106 64 2PY 0.00642 0.03033 0.02711 0.03297 -0.00136 65 2PZ -0.03792 -0.02598 -0.03429 -0.04843 0.00106 66 3S -0.02070 0.02721 0.00497 0.02527 -0.00094 67 3PX -0.02349 0.00172 -0.01071 -0.00927 -0.00015 68 3PY 0.01455 0.01995 0.02516 0.02902 -0.00165 69 3PZ -0.02520 -0.01935 -0.02370 -0.03882 0.00061 70 4XX -0.00212 0.00005 -0.00160 -0.00088 0.00027 71 4YY 0.00300 -0.00085 0.00116 0.00052 -0.00022 72 4ZZ 0.00105 -0.00095 -0.00052 -0.00061 0.00004 73 4XY -0.00084 0.00068 0.00061 -0.00013 -0.00010 74 4XZ -0.00112 -0.00011 0.00037 -0.00042 -0.00016 75 4YZ 0.00017 -0.00104 -0.00054 -0.00104 -0.00004 76 6 C 1S -0.00960 0.00425 0.00191 -0.00397 0.00030 77 2S 0.01462 -0.00392 -0.00193 0.00989 -0.00086 78 2PX 0.01827 -0.00205 -0.00396 0.00987 0.00010 79 2PY -0.00277 -0.00310 0.00493 -0.01117 0.00041 80 2PZ 0.00138 -0.00437 0.00538 0.00133 -0.00120 81 3S 0.02237 -0.00931 -0.00470 0.00092 -0.00233 82 3PX 0.00931 -0.00156 -0.00416 -0.00059 0.00002 83 3PY 0.00470 -0.00416 0.00433 -0.00859 0.00023 84 3PZ 0.00092 0.00059 0.00859 0.00426 -0.00123 85 4XX -0.00233 -0.00002 -0.00023 -0.00123 0.00007 86 4YY 0.00218 0.00167 0.00189 0.00300 -0.00010 87 4ZZ -0.00153 -0.00049 -0.00081 -0.00142 0.00005 88 4XY -0.00080 -0.00003 -0.00039 -0.00057 -0.00004 89 4XZ -0.00174 0.00042 0.00020 -0.00042 -0.00002 90 4YZ -0.00018 -0.00074 -0.00106 -0.00091 0.00003 91 7 C 1S 0.00928 -0.00540 -0.00537 0.00058 -0.00044 92 2S -0.01151 0.00993 0.01122 0.00603 0.00026 93 2PX -0.04919 0.00627 0.01234 -0.01932 0.00120 94 2PY 0.00938 -0.00380 -0.00355 0.01015 0.00015 95 2PZ -0.01565 0.01289 0.01933 0.00583 -0.00040 96 3S -0.01716 0.00574 0.02288 -0.00570 0.00139 97 3PX -0.02335 -0.00343 0.00152 -0.01667 0.00090 98 3PY 0.00313 -0.00662 -0.00145 -0.00121 0.00055 99 3PZ -0.00578 0.00732 0.01514 0.00796 -0.00058 100 4XX -0.00182 0.00059 0.00136 0.00066 -0.00005 101 4YY 0.00207 -0.00063 -0.00119 0.00034 -0.00005 102 4ZZ 0.00015 0.00023 -0.00024 -0.00056 0.00011 103 4XY -0.00024 -0.00065 0.00033 -0.00162 0.00018 104 4XZ -0.00098 0.00054 0.00055 -0.00054 0.00016 105 4YZ -0.00063 -0.00014 0.00080 -0.00033 0.00004 106 8 C 1S 0.00314 -0.00093 -0.00544 -0.00329 -0.00076 107 2S -0.01073 0.00671 0.01702 0.00699 0.00166 108 2PX 0.01068 -0.01208 0.00886 0.01537 -0.00022 109 2PY -0.04857 -0.00347 0.04311 -0.02023 0.00446 110 2PZ 0.03925 -0.00657 -0.01614 -0.01160 0.00340 111 3S -0.01728 0.02854 0.01361 0.01939 0.00214 112 3PX -0.00216 0.00527 0.01148 0.01275 -0.00028 113 3PY -0.02024 0.00010 0.00676 -0.01627 0.00282 114 3PZ 0.01361 -0.00406 -0.00397 -0.02012 0.00328 115 4XX -0.00406 0.00045 0.00231 -0.00055 -0.00003 116 4YY 0.00584 -0.00105 -0.00345 0.00148 -0.00019 117 4ZZ 0.00069 -0.00003 -0.00097 -0.00067 0.00000 118 4XY 0.00112 -0.00104 -0.00031 0.00028 -0.00007 119 4XZ -0.00320 0.00083 0.00199 -0.00065 0.00021 120 4YZ -0.00347 0.00078 0.00278 -0.00024 0.00014 121 9 H 1S -0.05955 -0.00450 0.01198 -0.01958 -0.00061 122 2S -0.05973 -0.00945 0.01655 -0.03536 0.00108 123 10 H 1S 0.09003 0.08423 -0.00443 -0.04339 0.01175 124 2S 0.02033 0.06660 -0.00375 -0.04062 0.01193 125 11 H 1S -0.04493 -0.00046 -0.00143 -0.00074 -0.00544 126 2S -0.04158 -0.00017 -0.01649 0.00001 -0.00540 127 12 H 1S 0.03232 -0.02214 0.00494 -0.02739 -0.00138 128 2S 0.03797 -0.03406 0.00483 -0.03454 -0.00196 129 13 H 1S 0.00689 -0.00425 -0.00434 -0.00360 0.00114 130 2S 0.00624 -0.00989 -0.01358 -0.01186 0.00256 131 14 H 1S -0.01396 0.00006 -0.00224 -0.00827 0.00022 132 2S -0.02458 0.00096 -0.00199 -0.01564 0.00074 133 15 H 1S 0.00695 -0.00276 -0.00246 -0.00516 0.00042 134 2S 0.00864 -0.00904 -0.00487 -0.01125 0.00078 135 16 H 1S 0.04556 -0.00268 -0.03126 0.01096 -0.00125 136 2S 0.05046 -0.01230 -0.04319 0.00497 -0.00204 26 27 28 29 30 26 4YY 0.00152 27 4ZZ -0.00003 0.00075 28 4XY 0.00006 0.00026 0.00072 29 4XZ 0.00058 0.00008 -0.00028 0.00091 30 4YZ -0.00004 -0.00011 -0.00010 -0.00019 0.00085 31 3 C 1S -0.00327 0.00269 0.00474 -0.00086 -0.00031 32 2S 0.00528 -0.00611 -0.00935 0.00185 0.00111 33 2PX 0.00915 -0.00483 0.00035 0.00137 0.00167 34 2PY 0.00830 0.00716 0.00988 -0.00147 -0.00185 35 2PZ -0.00008 -0.00089 0.00070 -0.00728 0.01208 36 3S 0.00526 -0.00463 -0.00857 0.00350 0.00107 37 3PX 0.00448 -0.00181 0.00070 -0.00085 0.00337 38 3PY 0.00454 0.00142 0.00329 -0.00092 0.00048 39 3PZ 0.00250 -0.00083 0.00167 -0.00365 0.00668 40 4XX -0.00044 0.00015 0.00022 -0.00054 0.00042 41 4YY 0.00040 -0.00012 0.00008 0.00037 -0.00063 42 4ZZ -0.00009 0.00036 0.00036 -0.00006 -0.00003 43 4XY 0.00050 0.00034 0.00029 0.00035 -0.00028 44 4XZ 0.00018 -0.00005 0.00015 0.00010 0.00005 45 4YZ -0.00074 -0.00004 -0.00018 -0.00016 0.00014 46 4 C 1S 0.00098 -0.00037 0.00027 0.00091 -0.00117 47 2S -0.00164 0.00056 -0.00083 -0.00197 0.00245 48 2PX -0.00414 0.00080 -0.00330 -0.00440 0.00438 49 2PY 0.00027 -0.00028 0.00132 0.00180 -0.00180 50 2PZ 0.00167 0.00027 0.00143 0.00047 -0.00069 51 3S -0.00406 0.00069 -0.00112 -0.00347 0.00320 52 3PX -0.00231 0.00097 -0.00031 -0.00278 0.00199 53 3PY 0.00045 -0.00003 0.00104 0.00078 -0.00083 54 3PZ 0.00055 0.00067 0.00028 0.00024 -0.00065 55 4XX 0.00035 -0.00019 -0.00012 -0.00011 0.00041 56 4YY -0.00003 0.00000 0.00007 0.00014 -0.00021 57 4ZZ -0.00008 0.00003 -0.00005 0.00017 -0.00030 58 4XY 0.00025 0.00015 0.00031 -0.00002 -0.00009 59 4XZ 0.00004 0.00000 0.00026 -0.00003 0.00009 60 4YZ -0.00021 -0.00009 -0.00015 0.00008 0.00000 61 5 C 1S -0.00038 -0.00007 -0.00049 -0.00007 0.00003 62 2S 0.00135 -0.00003 0.00094 0.00024 0.00012 63 2PX 0.00192 0.00045 0.00125 0.00028 -0.00075 64 2PY 0.00054 -0.00053 0.00057 0.00075 0.00031 65 2PZ -0.00013 0.00075 -0.00102 -0.00044 -0.00070 66 3S 0.00183 0.00104 0.00264 -0.00111 0.00026 67 3PX 0.00073 0.00070 0.00103 -0.00006 -0.00080 68 3PY 0.00094 -0.00083 0.00029 0.00061 0.00070 69 3PZ -0.00027 0.00061 -0.00065 0.00001 -0.00113 70 4XX -0.00017 0.00004 -0.00013 -0.00014 0.00012 71 4YY 0.00022 -0.00012 0.00003 0.00012 -0.00002 72 4ZZ -0.00013 0.00002 -0.00003 0.00001 -0.00003 73 4XY 0.00017 -0.00004 0.00004 0.00006 0.00000 74 4XZ 0.00011 0.00002 0.00007 0.00000 -0.00002 75 4YZ -0.00004 0.00003 0.00003 0.00001 -0.00002 76 6 C 1S -0.00049 0.00033 -0.00002 -0.00012 -0.00015 77 2S 0.00134 -0.00071 0.00026 0.00020 0.00062 78 2PX -0.00117 0.00008 0.00072 0.00029 0.00004 79 2PY -0.00231 0.00131 0.00066 0.00004 -0.00112 80 2PZ 0.00389 -0.00155 -0.00069 0.00034 0.00097 81 3S 0.00218 -0.00153 -0.00080 0.00174 0.00018 82 3PX -0.00167 0.00049 0.00003 0.00042 -0.00074 83 3PY -0.00189 0.00081 0.00039 0.00020 -0.00106 84 3PZ 0.00300 -0.00142 -0.00057 0.00042 0.00091 85 4XX -0.00010 0.00005 -0.00004 0.00002 -0.00003 86 4YY 0.00009 -0.00004 0.00008 -0.00003 0.00005 87 4ZZ -0.00004 0.00007 0.00000 -0.00004 -0.00004 88 4XY 0.00008 0.00000 0.00003 0.00000 -0.00005 89 4XZ 0.00003 0.00004 0.00000 -0.00001 -0.00004 90 4YZ -0.00005 0.00004 0.00005 -0.00004 -0.00001 91 7 C 1S -0.00001 -0.00033 0.00018 -0.00032 -0.00027 92 2S -0.00025 0.00014 -0.00054 0.00062 0.00059 93 2PX -0.00184 0.00049 -0.00101 0.00138 0.00062 94 2PY 0.00031 -0.00097 0.00032 0.00021 0.00100 95 2PZ 0.00108 -0.00021 -0.00161 0.00091 0.00000 96 3S -0.00113 0.00014 -0.00172 0.00095 0.00068 97 3PX -0.00105 0.00014 -0.00117 0.00091 0.00041 98 3PY -0.00045 -0.00030 0.00045 -0.00028 0.00043 99 3PZ 0.00158 -0.00056 -0.00106 0.00051 0.00039 100 4XX 0.00038 -0.00022 0.00005 -0.00003 0.00025 101 4YY -0.00004 0.00003 0.00004 -0.00001 -0.00004 102 4ZZ -0.00030 0.00021 0.00004 -0.00010 -0.00017 103 4XY -0.00029 0.00019 0.00015 -0.00014 -0.00022 104 4XZ -0.00033 0.00019 0.00008 -0.00009 -0.00011 105 4YZ 0.00007 0.00003 0.00008 -0.00010 -0.00001 106 8 C 1S -0.00057 0.00012 -0.00137 0.00112 -0.00058 107 2S 0.00086 -0.00036 0.00273 -0.00218 0.00137 108 2PX 0.00694 -0.00334 0.00376 -0.00255 0.00314 109 2PY -0.00299 0.00312 0.00558 -0.00426 -0.00287 110 2PZ -0.00977 0.00613 0.00116 -0.00305 -0.00575 111 3S -0.00019 0.00065 0.00367 -0.00341 0.00212 112 3PX 0.00346 -0.00207 0.00046 -0.00054 0.00289 113 3PY -0.00350 0.00290 0.00242 -0.00203 -0.00261 114 3PZ -0.00713 0.00414 0.00072 -0.00216 -0.00392 115 4XX 0.00035 -0.00008 -0.00025 0.00021 0.00004 116 4YY -0.00019 0.00007 0.00012 -0.00006 -0.00025 117 4ZZ -0.00019 0.00003 -0.00015 0.00009 0.00000 118 4XY 0.00012 0.00005 0.00031 -0.00015 -0.00026 119 4XZ -0.00041 0.00030 -0.00009 0.00000 -0.00009 120 4YZ -0.00011 0.00017 0.00002 -0.00008 -0.00003 121 9 H 1S 0.00166 0.00214 -0.00586 0.00439 -0.00347 122 2S -0.00104 0.00167 -0.00673 0.00444 -0.00154 123 10 H 1S -0.01059 -0.00105 0.00190 -0.01197 0.00135 124 2S -0.00988 0.00159 0.00234 -0.00968 0.00223 125 11 H 1S 0.00896 0.00073 0.00168 0.00321 -0.00476 126 2S 0.00692 0.00214 0.00387 0.00272 -0.00552 127 12 H 1S -0.00061 -0.00001 0.00042 0.00098 -0.00106 128 2S -0.00071 -0.00035 -0.00008 0.00187 -0.00205 129 13 H 1S -0.00128 0.00015 -0.00066 -0.00037 0.00036 130 2S -0.00261 0.00048 -0.00100 -0.00071 0.00025 131 14 H 1S -0.00027 0.00036 -0.00026 -0.00005 -0.00033 132 2S -0.00118 0.00088 -0.00047 -0.00003 -0.00082 133 15 H 1S -0.00095 0.00100 0.00084 -0.00088 -0.00099 134 2S -0.00142 0.00124 0.00136 -0.00135 -0.00144 135 16 H 1S -0.00093 -0.00013 -0.00090 0.00043 -0.00020 136 2S -0.00089 0.00003 -0.00069 0.00110 -0.00160 31 32 33 34 35 31 3 C 1S 2.05281 32 2S -0.06430 0.33011 33 2PX -0.00378 0.00322 0.39129 34 2PY 0.00211 -0.00564 -0.01519 0.41591 35 2PZ 0.00155 0.00049 -0.02627 -0.02117 0.35750 36 3S -0.16217 0.25779 -0.02695 0.00320 0.00023 37 3PX 0.00227 -0.00052 0.15783 0.01608 0.04897 38 3PY -0.00861 0.02473 0.02511 0.14369 0.02036 39 3PZ 0.00080 -0.00739 0.03974 0.02307 0.18993 40 4XX -0.01562 -0.00620 -0.00608 0.00205 0.00947 41 4YY -0.01854 -0.00048 0.00765 0.00138 -0.01316 42 4ZZ -0.01386 -0.01073 -0.00223 0.00540 0.00059 43 4XY 0.00006 -0.00111 -0.00010 0.01384 -0.00729 44 4XZ 0.00317 -0.00675 0.00928 -0.00392 0.00248 45 4YZ 0.00309 -0.00605 -0.00909 -0.01231 0.00056 46 4 C 1S 0.01487 -0.02860 0.06109 -0.00779 -0.03872 47 2S -0.02859 0.05165 -0.12633 0.01753 0.08160 48 2PX -0.05965 0.12388 -0.21181 0.03477 0.15820 49 2PY 0.01527 -0.03025 0.05104 0.00467 -0.04402 50 2PZ 0.03873 -0.08163 0.16337 -0.01729 -0.02175 51 3S -0.00718 0.02869 -0.12148 -0.01829 0.08604 52 3PX -0.00574 0.02353 -0.06130 0.02623 0.06292 53 3PY 0.00697 -0.01797 0.00401 0.01448 -0.01740 54 3PZ 0.00817 -0.02397 0.04751 0.00370 -0.00655 55 4XX -0.00478 0.00816 0.00284 0.00271 0.00964 56 4YY 0.00257 -0.00584 0.00707 -0.00397 -0.00548 57 4ZZ -0.00030 -0.00016 -0.00172 0.00016 -0.00831 58 4XY 0.00160 -0.00364 0.00443 0.00886 -0.00321 59 4XZ 0.00487 -0.00882 0.00900 -0.00253 0.00167 60 4YZ -0.00004 0.00014 -0.00165 -0.00666 -0.00051 61 5 C 1S -0.00373 0.00871 -0.01427 -0.00416 0.00500 62 2S 0.00721 -0.01755 0.03768 0.00812 -0.00970 63 2PX 0.01349 -0.03381 0.04661 0.00860 -0.03207 64 2PY 0.00150 -0.00506 0.01482 -0.00830 -0.00126 65 2PZ -0.00400 0.00898 -0.01639 0.01424 -0.01103 66 3S 0.00939 -0.02266 0.03588 0.05935 0.00853 67 3PX 0.00835 -0.01803 0.01128 0.02395 -0.01959 68 3PY 0.00354 -0.00287 0.03733 -0.00502 0.00575 69 3PZ -0.00135 0.00296 0.00068 0.01057 -0.02683 70 4XX -0.00158 0.00338 -0.00811 -0.00007 0.00434 71 4YY 0.00077 -0.00142 0.00451 -0.00108 -0.00171 72 4ZZ -0.00037 0.00056 -0.00086 0.00004 -0.00027 73 4XY 0.00090 -0.00147 0.00196 -0.00056 -0.00131 74 4XZ 0.00127 -0.00273 0.00617 0.00008 -0.00069 75 4YZ 0.00075 -0.00155 0.00266 0.00004 -0.00046 76 6 C 1S -0.00168 0.00273 -0.00846 -0.00060 -0.00098 77 2S 0.00273 -0.00682 0.02124 0.00492 0.00842 78 2PX 0.00366 -0.01238 0.00957 0.00843 -0.00013 79 2PY 0.00764 -0.01794 0.01731 -0.00065 -0.01813 80 2PZ -0.00098 0.00841 0.01692 -0.00655 0.00581 81 3S 0.00928 -0.01151 0.04919 -0.00938 -0.01565 82 3PX 0.00540 -0.00993 0.00627 -0.00380 -0.01289 83 3PY 0.00537 -0.01122 0.01234 -0.00355 -0.01933 84 3PZ 0.00058 0.00603 0.01932 -0.01015 0.00583 85 4XX -0.00044 0.00026 -0.00120 -0.00015 -0.00040 86 4YY -0.00001 -0.00025 0.00184 -0.00031 0.00108 87 4ZZ -0.00033 0.00014 -0.00049 0.00097 -0.00021 88 4XY 0.00018 -0.00054 0.00101 -0.00032 -0.00161 89 4XZ 0.00032 -0.00062 0.00138 0.00021 -0.00091 90 4YZ 0.00027 -0.00059 0.00062 0.00100 0.00000 91 7 C 1S 0.00066 -0.00073 0.00003 0.00097 -0.00176 92 2S -0.00073 0.00133 0.00257 0.00062 0.00900 93 2PX -0.00003 -0.00257 0.00469 0.00089 -0.00059 94 2PY -0.00097 -0.00062 0.00089 0.00863 0.01368 95 2PZ -0.00176 0.00900 0.00059 -0.01368 -0.00636 96 3S -0.00962 0.01468 -0.00410 -0.01804 0.00157 97 3PX -0.00335 0.00327 0.00166 -0.00546 -0.00333 98 3PY -0.00324 0.00294 -0.00459 0.00133 0.00608 99 3PZ -0.00398 0.00990 0.00684 -0.01330 0.00147 100 4XX -0.00040 0.00119 0.00165 -0.00004 0.00280 101 4YY 0.00021 -0.00071 0.00050 0.00034 -0.00010 102 4ZZ 0.00033 -0.00071 -0.00125 0.00040 -0.00155 103 4XY 0.00030 -0.00068 -0.00182 -0.00039 -0.00252 104 4XZ 0.00019 -0.00065 -0.00090 0.00051 -0.00103 105 4YZ 0.00006 0.00004 0.00052 0.00007 0.00005 106 8 C 1S -0.00088 0.00111 -0.00368 -0.00564 -0.00752 107 2S 0.00111 -0.00061 0.01029 0.00929 0.01821 108 2PX -0.00135 0.00614 0.02925 0.00904 0.04372 109 2PY 0.00658 -0.01240 -0.01556 0.01257 -0.01972 110 2PZ 0.00751 -0.01817 -0.04789 -0.00235 -0.05973 111 3S 0.00910 -0.01541 0.00642 0.05062 0.03792 112 3PX -0.00404 0.00802 0.02710 0.00475 0.03429 113 3PY 0.00835 -0.01630 -0.03033 0.01779 -0.02598 114 3PZ 0.00323 -0.00932 -0.03297 -0.00394 -0.04843 115 4XX -0.00038 0.00135 0.00054 -0.00192 0.00013 116 4YY 0.00037 -0.00104 -0.00136 0.00106 -0.00106 117 4ZZ -0.00007 -0.00003 -0.00053 -0.00045 -0.00075 118 4XY 0.00049 -0.00094 -0.00057 0.00125 -0.00102 119 4XZ -0.00003 -0.00012 -0.00031 -0.00075 -0.00071 120 4YZ -0.00007 0.00024 0.00075 -0.00028 0.00044 121 9 H 1S -0.00659 0.01506 -0.00758 -0.03155 -0.02723 122 2S -0.01090 0.02255 -0.00861 -0.05892 -0.03578 123 10 H 1S 0.01376 -0.02995 -0.03035 0.02300 0.01324 124 2S 0.01822 -0.03490 -0.07333 0.04497 0.02453 125 11 H 1S -0.05864 0.11281 0.09235 0.21196 -0.13338 126 2S -0.01147 0.02521 0.08165 0.18856 -0.12549 127 12 H 1S 0.01254 -0.02906 0.03489 -0.02148 -0.02231 128 2S 0.01599 -0.03298 0.05919 -0.04492 -0.05418 129 13 H 1S -0.00865 0.01905 -0.03587 0.00240 0.01586 130 2S -0.01118 0.02492 -0.07354 -0.00135 0.01985 131 14 H 1S -0.00033 0.00078 -0.00390 -0.00067 -0.00488 132 2S 0.00015 0.00053 -0.00905 -0.00373 -0.01391 133 15 H 1S 0.00197 -0.00433 -0.00381 0.00011 -0.00903 134 2S 0.00241 -0.00617 -0.00425 -0.00003 -0.01661 135 16 H 1S 0.00068 -0.00301 -0.00601 0.00230 -0.00390 136 2S 0.00290 -0.00838 -0.01689 0.00650 -0.01986 36 37 38 39 40 36 3S 0.23134 37 3PX -0.01477 0.08038 38 3PY 0.01816 0.02155 0.05971 39 3PZ -0.00522 0.04918 0.02748 0.11490 40 4XX -0.00424 -0.00005 0.00006 0.00494 0.00128 41 4YY 0.00003 0.00027 0.00042 -0.00575 -0.00058 42 4ZZ -0.00730 -0.00032 0.00083 0.00022 0.00017 43 4XY 0.00089 -0.00027 0.00392 -0.00275 -0.00035 44 4XZ -0.00545 0.00353 -0.00049 0.00311 0.00004 45 4YZ -0.00531 -0.00396 -0.00548 -0.00238 0.00027 46 4 C 1S -0.00717 0.00791 0.00436 -0.00817 -0.00473 47 2S 0.02867 -0.02851 -0.00803 0.02398 0.00841 48 2PX 0.10610 -0.06129 0.02605 0.04270 -0.00200 49 2PY -0.06159 0.00379 0.01449 -0.02089 -0.00292 50 2PZ -0.08618 0.06508 -0.00699 -0.00662 -0.00949 51 3S 0.00429 -0.02433 -0.01861 0.02107 0.00833 52 3PX 0.01571 -0.01047 0.01122 0.01842 -0.00038 53 3PY -0.02617 -0.00419 0.00735 -0.00502 0.00129 54 3PZ -0.02119 0.01915 -0.00208 -0.00633 -0.00560 55 4XX 0.00878 0.00230 0.00307 0.00685 0.00026 56 4YY -0.00758 0.00222 -0.00170 -0.00335 -0.00048 57 4ZZ 0.00038 -0.00241 -0.00022 -0.00493 -0.00044 58 4XY -0.00300 0.00248 0.00230 -0.00023 0.00013 59 4XZ -0.00855 0.00410 -0.00057 0.00248 0.00031 60 4YZ -0.00213 -0.00098 -0.00250 -0.00162 0.00006 61 5 C 1S 0.00316 -0.00539 0.00112 -0.00329 -0.00140 62 2S -0.01074 0.01828 -0.00002 0.00698 0.00258 63 2PX -0.04130 0.03750 -0.02309 -0.01316 0.00423 64 2PY 0.02790 -0.01085 -0.00639 0.02181 0.00713 65 2PZ 0.03908 -0.01736 -0.00010 -0.01172 -0.00730 66 3S -0.01728 0.02320 0.02156 0.01944 0.00230 67 3PX -0.01965 0.01055 -0.00197 -0.01045 0.00006 68 3PY 0.00554 0.00927 0.00151 0.01781 0.00344 69 3PZ 0.01347 -0.00514 -0.00232 -0.02027 -0.00530 70 4XX 0.00515 -0.00319 -0.00030 0.00137 0.00008 71 4YY -0.00337 0.00191 0.00017 -0.00044 -0.00005 72 4ZZ 0.00069 -0.00092 0.00033 -0.00067 -0.00026 73 4XY -0.00309 0.00185 -0.00091 -0.00059 0.00031 74 4XZ -0.00441 0.00347 -0.00026 -0.00046 -0.00021 75 4YZ -0.00170 0.00096 0.00015 -0.00052 -0.00033 76 6 C 1S 0.00928 -0.00698 -0.00304 0.00057 0.00004 77 2S -0.01148 0.01407 0.00510 0.00606 -0.00050 78 2PX -0.00936 0.00071 -0.00160 0.00236 -0.00031 79 2PY -0.04923 0.01464 0.00195 -0.02176 -0.00206 80 2PZ -0.01553 0.02265 0.00483 0.00590 -0.00007 81 3S -0.01716 0.02335 -0.00313 -0.00578 -0.00182 82 3PX -0.00574 -0.00343 -0.00662 -0.00732 -0.00059 83 3PY -0.02288 0.00152 -0.00145 -0.01514 -0.00136 84 3PZ -0.00570 0.01667 0.00121 0.00796 0.00066 85 4XX 0.00139 -0.00090 -0.00055 -0.00058 -0.00005 86 4YY -0.00113 0.00105 0.00045 0.00158 0.00038 87 4ZZ 0.00014 -0.00014 0.00030 -0.00056 -0.00022 88 4XY -0.00172 0.00117 -0.00045 -0.00106 0.00005 89 4XZ -0.00095 0.00091 -0.00028 -0.00051 0.00003 90 4YZ -0.00068 0.00041 0.00043 -0.00039 -0.00025 91 7 C 1S -0.00962 0.00335 0.00324 -0.00398 -0.00040 92 2S 0.01468 -0.00327 -0.00294 0.00990 0.00119 93 2PX 0.00410 0.00166 -0.00459 -0.00684 -0.00165 94 2PY 0.01804 -0.00546 0.00133 0.01330 0.00004 95 2PZ 0.00157 0.00333 -0.00608 0.00147 0.00280 96 3S 0.02253 -0.00777 -0.00693 0.00106 0.00110 97 3PX 0.00777 0.00081 -0.00508 -0.00819 -0.00179 98 3PY 0.00693 -0.00508 0.00210 0.00262 -0.00082 99 3PZ 0.00106 0.00819 -0.00262 0.00442 0.00209 100 4XX 0.00110 0.00179 0.00082 0.00209 0.00013 101 4YY -0.00124 0.00035 0.00011 -0.00032 -0.00012 102 4ZZ -0.00154 -0.00093 -0.00015 -0.00142 -0.00003 103 4XY -0.00237 -0.00129 -0.00023 -0.00209 -0.00003 104 4XZ -0.00081 -0.00104 -0.00016 -0.00100 0.00000 105 4YZ -0.00154 0.00079 0.00040 -0.00005 0.00002 106 8 C 1S 0.00910 -0.00682 -0.00629 -0.00324 -0.00057 107 2S -0.01536 0.01345 0.01222 0.00937 0.00158 108 2PX -0.01259 0.03450 0.02375 0.02930 0.00141 109 2PY -0.04935 -0.01134 0.01030 -0.01574 0.00187 110 2PZ -0.03809 -0.04132 -0.01151 -0.04852 -0.00057 111 3S -0.02071 0.01455 0.02349 0.02520 0.00300 112 3PX 0.00497 0.02516 0.01071 0.02370 0.00116 113 3PY -0.02721 -0.01995 0.00172 -0.01935 0.00085 114 3PZ -0.02527 -0.02902 -0.00927 -0.03882 -0.00052 115 4XX 0.00183 0.00094 -0.00073 0.00027 0.00022 116 4YY -0.00094 -0.00165 0.00015 -0.00061 -0.00022 117 4ZZ 0.00104 -0.00083 -0.00070 -0.00061 -0.00012 118 4XY -0.00264 -0.00029 0.00103 -0.00065 -0.00003 119 4XZ -0.00026 -0.00070 -0.00080 -0.00113 0.00002 120 4YZ -0.00111 0.00061 0.00006 -0.00001 0.00012 121 9 H 1S 0.03235 -0.00347 -0.02244 -0.02738 -0.00047 122 2S 0.03801 -0.00792 -0.03348 -0.03451 -0.00092 123 10 H 1S -0.04492 -0.00152 0.00008 -0.00078 0.00801 124 2S -0.04159 -0.01544 0.00587 -0.00011 0.00754 125 11 H 1S 0.08999 0.02692 0.07990 -0.04343 -0.00644 126 2S 0.02025 0.02114 0.06330 -0.04062 -0.00554 127 12 H 1S -0.05952 0.00951 -0.00864 -0.01960 -0.00212 128 2S -0.05969 0.01194 -0.01493 -0.03539 -0.00474 129 13 H 1S 0.04555 -0.03006 0.00905 0.01093 -0.00151 130 2S 0.05045 -0.04467 0.00450 0.00497 -0.00145 131 14 H 1S 0.00688 -0.00327 -0.00165 -0.00520 -0.00027 132 2S 0.00854 -0.00781 -0.00661 -0.01133 -0.00032 133 15 H 1S -0.01401 -0.00202 0.00090 -0.00828 -0.00036 134 2S -0.02465 -0.00142 0.00164 -0.01564 -0.00119 135 16 H 1S 0.00681 -0.00559 -0.00234 -0.00365 -0.00135 136 2S 0.00612 -0.01627 -0.00420 -0.01195 -0.00250 41 42 43 44 45 41 4YY 0.00107 42 4ZZ 0.00013 0.00075 43 4XY 0.00031 0.00034 0.00104 44 4XZ 0.00014 -0.00007 -0.00021 0.00073 45 4YZ -0.00032 0.00011 -0.00063 -0.00012 0.00103 46 4 C 1S 0.00252 -0.00029 0.00175 0.00454 -0.00176 47 2S -0.00609 -0.00016 -0.00289 -0.00826 0.00312 48 2PX -0.00767 0.00166 -0.00191 -0.00831 0.00430 49 2PY 0.00541 -0.00049 -0.00903 0.00340 0.00597 50 2PZ 0.00533 0.00831 0.00365 -0.00174 0.00014 51 3S -0.00714 0.00038 -0.00428 -0.00717 0.00514 52 3PX -0.00333 0.00216 0.00041 -0.00374 0.00150 53 3PY 0.00165 -0.00109 -0.00398 0.00191 0.00213 54 3PZ 0.00209 0.00493 0.00386 -0.00289 -0.00059 55 4XX -0.00034 -0.00041 -0.00006 0.00026 -0.00053 56 4YY 0.00046 0.00031 -0.00010 0.00004 0.00032 57 4ZZ 0.00034 0.00004 0.00013 0.00000 0.00011 58 4XY 0.00012 0.00021 0.00055 -0.00006 -0.00042 59 4XZ 0.00005 -0.00004 -0.00028 0.00066 0.00002 60 4YZ 0.00003 -0.00011 -0.00058 -0.00006 0.00054 61 5 C 1S 0.00008 0.00012 -0.00107 -0.00013 0.00125 62 2S -0.00007 -0.00035 0.00232 0.00047 -0.00253 63 2PX -0.00041 0.00168 0.00649 -0.00323 -0.00400 64 2PY -0.00144 -0.00425 -0.00265 0.00340 -0.00221 65 2PZ 0.00093 0.00613 0.00603 -0.00647 -0.00071 66 3S -0.00035 0.00066 0.00360 0.00072 -0.00395 67 3PX 0.00048 0.00194 0.00354 -0.00204 -0.00143 68 3PY -0.00023 -0.00298 -0.00262 0.00348 -0.00113 69 3PZ 0.00145 0.00414 0.00463 -0.00445 -0.00055 70 4XX -0.00034 0.00008 0.00012 -0.00038 0.00003 71 4YY 0.00024 -0.00009 -0.00037 0.00024 0.00019 72 4ZZ 0.00006 0.00003 -0.00004 0.00003 0.00009 73 4XY 0.00001 -0.00002 -0.00005 -0.00007 0.00002 74 4XZ 0.00016 0.00027 0.00017 -0.00009 -0.00005 75 4YZ 0.00013 0.00021 0.00012 -0.00006 0.00005 76 6 C 1S -0.00048 -0.00033 -0.00004 -0.00037 -0.00020 77 2S 0.00051 0.00014 -0.00019 0.00078 0.00036 78 2PX 0.00049 -0.00072 0.00033 0.00134 0.00022 79 2PY 0.00130 0.00081 0.00037 0.00064 0.00104 80 2PZ 0.00076 -0.00021 -0.00176 0.00034 0.00084 81 3S 0.00207 0.00015 -0.00024 0.00098 0.00063 82 3PX 0.00063 -0.00023 0.00065 0.00054 -0.00014 83 3PY 0.00119 0.00024 -0.00033 0.00055 0.00080 84 3PZ 0.00034 -0.00056 -0.00162 0.00054 0.00033 85 4XX -0.00005 0.00011 0.00018 -0.00016 -0.00004 86 4YY -0.00004 -0.00030 -0.00029 0.00033 -0.00007 87 4ZZ 0.00003 0.00021 0.00019 -0.00019 -0.00003 88 4XY 0.00004 0.00004 0.00015 -0.00008 -0.00008 89 4XZ 0.00001 0.00010 0.00014 -0.00009 -0.00010 90 4YZ 0.00004 0.00017 0.00022 -0.00011 -0.00001 91 7 C 1S 0.00021 0.00033 0.00030 -0.00019 -0.00006 92 2S -0.00071 -0.00071 -0.00068 0.00065 -0.00004 93 2PX -0.00050 0.00125 0.00182 -0.00090 0.00052 94 2PY -0.00034 -0.00040 0.00039 0.00051 0.00007 95 2PZ -0.00011 -0.00155 -0.00252 0.00103 -0.00005 96 3S -0.00124 -0.00154 -0.00237 0.00081 0.00154 97 3PX -0.00035 0.00093 0.00129 -0.00104 0.00079 98 3PY -0.00011 0.00015 0.00023 -0.00016 0.00040 99 3PZ -0.00032 -0.00142 -0.00209 0.00100 0.00005 100 4XX -0.00012 -0.00003 -0.00003 0.00000 -0.00002 101 4YY 0.00007 0.00004 0.00005 0.00002 0.00001 102 4ZZ 0.00004 0.00007 0.00003 -0.00005 -0.00003 103 4XY 0.00005 0.00003 0.00000 -0.00006 0.00004 104 4XZ -0.00002 0.00005 0.00006 -0.00004 -0.00003 105 4YZ -0.00001 0.00003 -0.00004 -0.00003 0.00002 106 8 C 1S 0.00056 -0.00007 -0.00007 0.00000 -0.00008 107 2S -0.00127 -0.00003 -0.00026 0.00020 0.00018 108 2PX -0.00185 -0.00033 -0.00041 0.00031 0.00074 109 2PY -0.00077 0.00061 -0.00013 -0.00076 0.00029 110 2PZ 0.00150 0.00075 -0.00028 -0.00082 -0.00015 111 3S -0.00212 0.00105 0.00084 -0.00017 -0.00112 112 3PX -0.00160 -0.00052 -0.00061 0.00054 0.00037 113 3PY -0.00005 0.00095 0.00068 -0.00104 0.00011 114 3PZ 0.00088 0.00061 -0.00013 -0.00104 0.00042 115 4XX -0.00017 -0.00013 -0.00017 0.00004 0.00011 116 4YY 0.00027 0.00004 0.00010 0.00004 -0.00016 117 4ZZ 0.00004 0.00002 0.00004 -0.00003 0.00002 118 4XY 0.00013 0.00003 0.00004 0.00003 -0.00007 119 4XZ -0.00012 0.00003 0.00000 -0.00002 0.00002 120 4YZ -0.00014 0.00001 -0.00006 -0.00001 0.00000 121 9 H 1S -0.00153 -0.00002 0.00000 -0.00062 0.00130 122 2S -0.00175 -0.00035 -0.00056 -0.00122 0.00250 123 10 H 1S -0.00448 0.00072 -0.00447 -0.00324 0.00474 124 2S -0.00601 0.00213 -0.00205 -0.00413 0.00457 125 11 H 1S 0.00759 -0.00104 0.01021 -0.00315 -0.01163 126 2S 0.00758 0.00159 0.01033 -0.00149 -0.00983 127 12 H 1S 0.00317 0.00213 -0.00517 -0.00161 0.00536 128 2S 0.00479 0.00166 -0.00406 0.00020 0.00469 129 13 H 1S -0.00067 -0.00013 -0.00079 -0.00003 0.00047 130 2S -0.00148 0.00003 -0.00097 -0.00107 0.00162 131 14 H 1S -0.00026 0.00100 0.00115 -0.00124 -0.00045 132 2S -0.00032 0.00124 0.00186 -0.00184 -0.00072 133 15 H 1S 0.00030 0.00036 0.00000 -0.00032 0.00007 134 2S 0.00076 0.00087 0.00041 -0.00077 0.00028 135 16 H 1S 0.00120 0.00015 0.00047 0.00020 -0.00048 136 2S 0.00245 0.00049 0.00131 -0.00003 -0.00075 46 47 48 49 50 46 4 C 1S 2.05281 47 2S -0.06429 0.33010 48 2PX 0.00429 -0.00507 0.40501 49 2PY 0.00055 -0.00402 0.01952 0.40219 50 2PZ -0.00155 -0.00052 -0.01669 0.02932 0.35748 51 3S -0.16219 0.25782 0.02635 -0.00702 -0.00011 52 3PX -0.00528 0.00956 0.14191 -0.01533 0.03819 53 3PY -0.00716 0.02282 -0.02441 0.15974 -0.03702 54 3PZ -0.00077 0.00730 0.02847 -0.03595 0.18988 55 4XX -0.01605 -0.00477 0.00155 -0.00732 -0.01073 56 4YY -0.01811 -0.00190 -0.00177 0.01111 0.01440 57 4ZZ -0.01386 -0.01074 0.00407 0.00418 -0.00059 58 4XY -0.00120 0.00306 -0.00894 -0.00760 0.00364 59 4XZ 0.00182 -0.00405 -0.01078 0.00523 -0.00209 60 4YZ -0.00404 0.00810 0.00007 0.01384 0.00141 61 5 C 1S 0.02018 -0.04046 0.06838 0.05304 0.00062 62 2S -0.04046 0.07122 -0.13859 -0.10628 0.00028 63 2PX -0.07444 0.14972 -0.16973 -0.21172 0.07361 64 2PY -0.04409 0.08983 -0.19352 -0.00964 -0.11674 65 2PZ 0.00074 0.00001 0.08189 -0.11097 0.20769 66 3S -0.00442 0.02965 -0.08829 -0.09753 -0.00314 67 3PX -0.01327 0.03900 -0.03006 -0.06735 0.05670 68 3PY -0.00877 0.01860 -0.09580 0.03927 -0.07193 69 3PZ -0.00168 -0.00150 0.04700 -0.07431 0.14646 70 4XX -0.00277 0.00462 0.00607 -0.00905 0.00028 71 4YY 0.00005 -0.00122 -0.00139 0.01431 -0.00037 72 4ZZ 0.00269 -0.00612 0.00712 0.00488 0.00085 73 4XY -0.00496 0.00965 -0.00856 -0.00012 0.00064 74 4XZ -0.00067 0.00129 -0.00085 -0.00036 0.01121 75 4YZ 0.00061 -0.00173 0.00277 0.00135 0.00855 76 6 C 1S -0.00373 0.00721 -0.00636 -0.01200 -0.00398 77 2S 0.00870 -0.01754 0.01714 0.02959 0.00893 78 2PX 0.00911 -0.02141 0.00711 0.02424 -0.00727 79 2PY 0.01173 -0.03205 0.03042 0.03120 0.02039 80 2PZ 0.00499 -0.00966 0.01298 0.02932 -0.01103 81 3S 0.00314 -0.01073 -0.01068 0.04857 0.03925 82 3PX 0.00093 -0.00671 -0.01208 -0.00347 0.00657 83 3PY 0.00544 -0.01702 0.00886 0.04311 0.01614 84 3PZ -0.00329 0.00699 -0.01537 0.02023 -0.01160 85 4XX -0.00076 0.00166 0.00022 -0.00446 0.00340 86 4YY -0.00057 0.00086 -0.00694 0.00299 -0.00977 87 4ZZ 0.00012 -0.00036 0.00334 -0.00312 0.00613 88 4XY -0.00137 0.00273 -0.00376 -0.00558 0.00116 89 4XZ -0.00112 0.00218 -0.00255 -0.00426 0.00305 90 4YZ 0.00058 -0.00137 0.00314 -0.00287 0.00575 91 7 C 1S -0.00088 0.00111 0.00135 -0.00658 0.00751 92 2S 0.00111 -0.00061 -0.00614 0.01240 -0.01816 93 2PX 0.00368 -0.01029 0.02925 -0.01556 0.04789 94 2PY 0.00564 -0.00929 0.00904 0.01257 0.00235 95 2PZ -0.00752 0.01821 -0.04372 0.01972 -0.05973 96 3S 0.00910 -0.01536 0.01259 0.04935 -0.03809 97 3PX 0.00682 -0.01345 0.03450 -0.01134 0.04132 98 3PY 0.00629 -0.01222 0.02375 0.01030 0.01151 99 3PZ -0.00324 0.00937 -0.02930 0.01574 -0.04852 100 4XX -0.00057 0.00158 -0.00141 -0.00187 -0.00057 101 4YY 0.00056 -0.00127 0.00185 0.00077 0.00150 102 4ZZ -0.00007 -0.00003 0.00033 -0.00061 0.00075 103 4XY -0.00007 -0.00026 0.00041 0.00013 -0.00028 104 4XZ 0.00000 -0.00020 0.00031 -0.00076 0.00082 105 4YZ 0.00008 -0.00018 0.00074 0.00029 0.00015 106 8 C 1S 0.00066 -0.00074 0.00033 0.00092 0.00175 107 2S -0.00074 0.00134 -0.00217 0.00150 -0.00900 108 2PX -0.00033 0.00217 0.00462 0.00067 -0.00557 109 2PY -0.00092 -0.00150 0.00067 0.00870 -0.01253 110 2PZ 0.00175 -0.00900 0.00557 0.01253 -0.00643 111 3S -0.00960 0.01462 -0.00277 -0.01827 -0.00138 112 3PX 0.00191 -0.00193 0.00493 0.00395 -0.00538 113 3PY -0.00425 0.00392 0.00310 -0.00205 -0.00437 114 3PZ 0.00397 -0.00989 0.01117 0.00987 0.00133 115 4XX -0.00049 0.00134 -0.00231 0.00117 -0.00389 116 4YY 0.00030 -0.00086 0.00041 -0.00010 0.00120 117 4ZZ 0.00033 -0.00071 0.00131 -0.00008 0.00155 118 4XY 0.00002 -0.00026 -0.00066 0.00072 -0.00069 119 4XZ 0.00015 -0.00062 0.00112 0.00004 0.00097 120 4YZ -0.00012 0.00020 0.00004 -0.00029 -0.00034 121 9 H 1S -0.00033 0.00078 0.00337 -0.00205 0.00487 122 2S 0.00014 0.00054 0.00704 -0.00679 0.01386 123 10 H 1S -0.00865 0.01905 0.03422 -0.01096 -0.01586 124 2S -0.01118 0.02490 0.06788 -0.02831 -0.01981 125 11 H 1S 0.01254 -0.02906 -0.04034 -0.00711 0.02234 126 2S 0.01600 -0.03300 -0.07160 -0.01993 0.05423 127 12 H 1S -0.05865 0.11283 -0.00782 0.23113 0.13324 128 2S -0.01148 0.02524 -0.00643 0.20536 0.12540 129 13 H 1S 0.01376 -0.02995 0.03667 0.01024 -0.01332 130 2S 0.01822 -0.03489 0.08469 0.01491 -0.02473 131 14 H 1S -0.00658 0.01503 -0.00451 -0.03211 0.02729 132 2S -0.01088 0.02249 -0.01360 -0.05791 0.03592 133 15 H 1S 0.00067 -0.00301 0.00642 -0.00005 0.00387 134 2S 0.00289 -0.00837 0.01807 -0.00012 0.01976 135 16 H 1S 0.00197 -0.00434 0.00360 -0.00129 0.00904 136 2S 0.00241 -0.00619 0.00397 -0.00157 0.01666 51 52 53 54 55 51 3S 0.23143 52 3PX 0.02048 0.06294 53 3PY 0.01137 -0.02285 0.07731 54 3PZ 0.00528 0.03571 -0.04363 0.11479 55 4XX -0.00421 -0.00098 -0.00199 -0.00513 0.00152 56 4YY 0.00000 0.00094 0.00253 0.00593 -0.00082 57 4ZZ -0.00730 0.00061 0.00064 -0.00021 -0.00003 58 4XY 0.00104 -0.00130 -0.00240 0.00221 -0.00006 59 4XZ -0.00313 -0.00383 0.00319 -0.00376 -0.00004 60 4YZ 0.00694 -0.00027 0.00578 -0.00108 -0.00058 61 5 C 1S -0.00443 0.01304 0.00914 -0.00172 -0.00327 62 2S 0.02966 -0.03163 -0.02949 -0.00139 0.00528 63 2PX 0.12320 -0.02580 -0.06914 0.05203 -0.00830 64 2PY 0.04607 -0.09755 0.03510 -0.07090 0.00915 65 2PZ -0.00320 0.04627 -0.07912 0.14637 0.00008 66 3S -0.00233 -0.01263 -0.02913 -0.00094 0.00526 67 3PX 0.03173 0.00519 -0.02723 0.03829 -0.00454 68 3PY 0.00091 -0.04963 0.03553 -0.05237 0.00448 69 3PZ -0.00089 0.03480 -0.05490 0.09996 -0.00250 70 4XX 0.00396 0.00204 -0.00402 0.00262 0.00040 71 4YY -0.00082 -0.00141 0.00660 -0.00284 -0.00044 72 4ZZ -0.00464 0.00220 0.00066 0.00081 -0.00009 73 4XY 0.00916 -0.00262 0.00119 -0.00065 -0.00050 74 4XZ 0.00285 0.00152 -0.00170 0.00585 -0.00074 75 4YZ -0.00229 0.00259 -0.00114 0.00487 -0.00018 76 6 C 1S 0.00939 -0.00636 -0.00647 -0.00134 0.00098 77 2S -0.02266 0.00929 0.01572 0.00295 -0.00164 78 2PX -0.06833 0.01810 0.02123 -0.01015 -0.00027 79 2PY -0.01143 0.03470 -0.01191 0.00318 -0.00414 80 2PZ 0.00856 0.00176 0.02034 -0.02674 -0.00167 81 3S -0.01728 0.00216 0.02023 0.01361 -0.00406 82 3PX -0.02854 0.00527 0.00010 0.00406 -0.00045 83 3PY -0.01361 0.01148 0.00676 0.00397 -0.00231 84 3PZ 0.01939 -0.01275 0.01627 -0.02012 -0.00055 85 4XX 0.00214 0.00028 -0.00282 0.00328 -0.00003 86 4YY -0.00019 -0.00346 0.00350 -0.00713 0.00035 87 4ZZ 0.00065 0.00207 -0.00290 0.00414 -0.00008 88 4XY 0.00367 -0.00046 -0.00242 0.00072 -0.00025 89 4XZ 0.00341 -0.00054 -0.00203 0.00216 -0.00021 90 4YZ -0.00212 0.00289 -0.00261 0.00392 -0.00004 91 7 C 1S 0.00910 0.00404 -0.00835 0.00323 -0.00038 92 2S -0.01541 -0.00802 0.01630 -0.00932 0.00135 93 2PX -0.00642 0.02710 -0.03033 0.03297 -0.00054 94 2PY -0.05062 0.00475 0.01779 0.00394 0.00192 95 2PZ 0.03792 -0.03429 0.02598 -0.04843 0.00013 96 3S -0.02071 -0.00497 0.02721 -0.02527 0.00183 97 3PX -0.01455 0.02516 -0.01995 0.02902 -0.00094 98 3PY -0.02349 0.01071 0.00172 0.00927 0.00073 99 3PZ 0.02520 -0.02370 0.01935 -0.03882 0.00027 100 4XX 0.00300 -0.00116 -0.00085 -0.00052 0.00022 101 4YY -0.00212 0.00160 0.00005 0.00088 -0.00017 102 4ZZ 0.00105 0.00052 -0.00095 0.00061 -0.00013 103 4XY 0.00084 0.00061 -0.00068 -0.00013 -0.00017 104 4XZ 0.00017 0.00054 -0.00104 0.00104 -0.00004 105 4YZ 0.00112 0.00037 0.00011 -0.00042 -0.00011 106 8 C 1S -0.00960 -0.00191 0.00425 0.00397 -0.00049 107 2S 0.01462 0.00193 -0.00392 -0.00989 0.00134 108 2PX 0.00277 0.00493 0.00310 -0.01117 0.00231 109 2PY 0.01827 0.00395 -0.00205 -0.00987 -0.00117 110 2PZ -0.00138 0.00538 0.00437 0.00133 -0.00389 111 3S 0.02237 0.00470 -0.00931 -0.00092 0.00218 112 3PX -0.00470 0.00433 0.00416 -0.00859 0.00189 113 3PY 0.00931 0.00416 -0.00156 0.00059 -0.00167 114 3PZ -0.00092 0.00859 -0.00059 0.00426 -0.00300 115 4XX 0.00218 -0.00189 0.00167 -0.00300 0.00009 116 4YY -0.00233 0.00023 -0.00002 0.00123 -0.00010 117 4ZZ -0.00153 0.00081 -0.00049 0.00142 -0.00004 118 4XY 0.00080 -0.00039 0.00003 -0.00057 -0.00008 119 4XZ -0.00018 0.00106 -0.00074 0.00091 -0.00005 120 4YZ 0.00174 0.00020 -0.00042 -0.00042 -0.00003 121 9 H 1S 0.00695 0.00246 -0.00276 0.00515 -0.00095 122 2S 0.00864 0.00487 -0.00904 0.01125 -0.00142 123 10 H 1S 0.04556 0.03126 -0.00268 -0.01096 -0.00093 124 2S 0.05046 0.04319 -0.01230 -0.00497 -0.00089 125 11 H 1S -0.05955 -0.01198 -0.00450 0.01958 0.00166 126 2S -0.05973 -0.01655 -0.00945 0.03536 -0.00104 127 12 H 1S 0.09003 0.00443 0.08423 0.04339 -0.01059 128 2S 0.02033 0.00375 0.06660 0.04062 -0.00988 129 13 H 1S -0.04493 0.00143 -0.00046 0.00074 0.00896 130 2S -0.04158 0.01649 -0.00017 -0.00001 0.00692 131 14 H 1S 0.03232 -0.00494 -0.02214 0.02739 -0.00061 132 2S 0.03797 -0.00483 -0.03406 0.03454 -0.00071 133 15 H 1S 0.00689 0.00434 -0.00425 0.00360 -0.00128 134 2S 0.00624 0.01358 -0.00989 0.01186 -0.00261 135 16 H 1S -0.01396 0.00224 0.00006 0.00827 -0.00027 136 2S -0.02458 0.00199 0.00096 0.01564 -0.00118 56 57 58 59 60 56 4YY 0.00131 57 4ZZ 0.00034 0.00075 58 4XY 0.00001 -0.00026 0.00072 59 4XZ 0.00022 -0.00011 0.00010 0.00085 60 4YZ 0.00057 -0.00008 -0.00028 0.00019 0.00091 61 5 C 1S 0.00055 0.00269 -0.00474 -0.00031 0.00086 62 2S -0.00188 -0.00611 0.00935 0.00111 -0.00185 63 2PX 0.00169 -0.00716 0.00988 0.00185 -0.00147 64 2PY -0.01156 -0.00483 -0.00035 0.00167 -0.00137 65 2PZ -0.00018 0.00089 0.00070 -0.01208 -0.00728 66 3S -0.00212 -0.00463 0.00857 0.00107 -0.00350 67 3PX 0.00191 -0.00142 0.00329 -0.00048 -0.00092 68 3PY -0.00412 -0.00181 -0.00070 0.00337 0.00085 69 3PZ 0.00227 0.00083 0.00167 -0.00668 -0.00365 70 4XX -0.00057 -0.00012 -0.00008 -0.00063 -0.00037 71 4YY 0.00059 0.00015 -0.00022 0.00042 0.00054 72 4ZZ 0.00012 0.00036 -0.00036 -0.00003 0.00006 73 4XY 0.00025 -0.00034 0.00029 0.00028 0.00035 74 4XZ 0.00066 -0.00004 0.00018 0.00014 0.00016 75 4YZ 0.00045 0.00005 0.00015 -0.00005 0.00010 76 6 C 1S -0.00180 -0.00037 -0.00027 -0.00117 -0.00091 77 2S 0.00360 0.00056 0.00083 0.00245 0.00197 78 2PX 0.00267 0.00028 0.00132 0.00180 0.00180 79 2PY 0.00707 0.00081 0.00330 0.00438 0.00440 80 2PZ 0.00430 -0.00027 0.00143 0.00069 0.00047 81 3S 0.00584 0.00069 0.00112 0.00320 0.00347 82 3PX 0.00105 0.00003 0.00104 0.00083 0.00078 83 3PY 0.00345 0.00097 0.00031 0.00199 0.00278 84 3PZ 0.00148 -0.00067 0.00028 0.00065 0.00024 85 4XX -0.00019 0.00000 -0.00007 -0.00021 -0.00014 86 4YY -0.00019 -0.00019 0.00012 0.00041 0.00011 87 4ZZ 0.00007 0.00003 0.00005 -0.00030 -0.00017 88 4XY 0.00012 -0.00015 0.00031 0.00009 -0.00002 89 4XZ 0.00006 -0.00009 0.00015 0.00000 -0.00008 90 4YZ 0.00025 0.00000 0.00026 -0.00009 -0.00003 91 7 C 1S 0.00037 -0.00007 0.00049 0.00003 0.00007 92 2S -0.00104 -0.00003 -0.00094 0.00012 -0.00024 93 2PX 0.00136 0.00053 0.00057 -0.00031 0.00075 94 2PY -0.00106 0.00045 -0.00125 -0.00075 -0.00028 95 2PZ -0.00106 -0.00075 -0.00102 0.00071 -0.00044 96 3S -0.00094 0.00104 -0.00264 0.00026 0.00111 97 3PX 0.00165 0.00083 0.00029 -0.00070 0.00061 98 3PY -0.00015 0.00070 -0.00103 -0.00080 0.00006 99 3PZ -0.00061 -0.00061 -0.00065 0.00113 0.00001 100 4XX -0.00022 -0.00012 -0.00003 -0.00002 -0.00012 101 4YY 0.00027 0.00004 0.00013 0.00012 0.00014 102 4ZZ 0.00004 0.00002 0.00003 -0.00003 -0.00001 103 4XY 0.00010 0.00004 0.00004 0.00000 0.00006 104 4XZ -0.00004 0.00003 -0.00003 -0.00002 -0.00001 105 4YZ 0.00016 -0.00002 0.00007 0.00002 0.00000 106 8 C 1S 0.00030 0.00033 0.00002 -0.00015 0.00012 107 2S -0.00086 -0.00071 -0.00026 0.00062 -0.00020 108 2PX -0.00041 -0.00131 0.00066 0.00112 0.00004 109 2PY 0.00010 0.00008 -0.00072 0.00004 -0.00029 110 2PZ 0.00121 0.00155 -0.00069 -0.00097 0.00034 111 3S -0.00233 -0.00153 0.00080 0.00018 -0.00174 112 3PX -0.00023 -0.00081 0.00039 0.00106 0.00020 113 3PY 0.00002 0.00049 -0.00003 -0.00074 -0.00042 114 3PZ 0.00123 0.00142 -0.00057 -0.00091 0.00042 115 4XX -0.00010 -0.00004 -0.00008 0.00005 0.00003 116 4YY 0.00007 0.00005 0.00004 -0.00003 -0.00002 117 4ZZ 0.00005 0.00007 0.00000 -0.00004 0.00004 118 4XY 0.00004 0.00000 0.00003 0.00005 0.00000 119 4XZ 0.00003 0.00004 -0.00005 -0.00001 0.00004 120 4YZ 0.00002 -0.00004 0.00000 0.00004 -0.00001 121 9 H 1S 0.00042 0.00100 -0.00084 -0.00099 0.00088 122 2S 0.00078 0.00124 -0.00136 -0.00144 0.00135 123 10 H 1S -0.00125 -0.00013 0.00090 -0.00020 -0.00043 124 2S -0.00204 0.00003 0.00069 -0.00160 -0.00110 125 11 H 1S -0.00061 0.00214 0.00586 -0.00347 -0.00439 126 2S 0.00108 0.00167 0.00673 -0.00154 -0.00444 127 12 H 1S 0.01175 -0.00105 -0.00190 0.00135 0.01197 128 2S 0.01193 0.00159 -0.00234 0.00223 0.00968 129 13 H 1S -0.00544 0.00073 -0.00168 -0.00476 -0.00321 130 2S -0.00540 0.00214 -0.00387 -0.00552 -0.00272 131 14 H 1S -0.00138 -0.00001 -0.00042 -0.00106 -0.00098 132 2S -0.00196 -0.00035 0.00008 -0.00205 -0.00187 133 15 H 1S 0.00114 0.00015 0.00066 0.00036 0.00037 134 2S 0.00255 0.00048 0.00100 0.00025 0.00071 135 16 H 1S 0.00022 0.00036 0.00026 -0.00033 0.00005 136 2S 0.00074 0.00088 0.00047 -0.00082 0.00003 61 62 63 64 65 61 5 C 1S 2.05281 62 2S -0.06430 0.33011 63 2PX -0.00210 0.00564 0.41591 64 2PY -0.00378 0.00322 0.01519 0.39129 65 2PZ -0.00155 -0.00049 -0.02117 0.02627 0.35750 66 3S -0.16217 0.25779 -0.00320 -0.02695 -0.00023 67 3PX 0.00861 -0.02473 0.14369 -0.02511 0.02036 68 3PY 0.00227 -0.00052 -0.01608 0.15783 -0.04897 69 3PZ -0.00080 0.00739 0.02307 -0.03974 0.18993 70 4XX -0.01854 -0.00048 -0.00138 0.00765 0.01316 71 4YY -0.01562 -0.00620 -0.00205 -0.00608 -0.00947 72 4ZZ -0.01386 -0.01073 -0.00540 -0.00223 -0.00059 73 4XY -0.00006 0.00111 0.01384 0.00010 -0.00729 74 4XZ 0.00309 -0.00605 0.01231 -0.00909 -0.00056 75 4YZ -0.00317 0.00675 -0.00392 -0.00928 0.00248 76 6 C 1S 0.01487 -0.02860 0.00779 0.06109 0.03872 77 2S -0.02859 0.05165 -0.01753 -0.12633 -0.08160 78 2PX -0.01527 0.03025 0.00467 -0.05104 -0.04402 79 2PY -0.05965 0.12388 -0.03477 -0.21181 -0.15820 80 2PZ -0.03873 0.08163 -0.01729 -0.16337 -0.02175 81 3S -0.00718 0.02869 0.01829 -0.12148 -0.08604 82 3PX -0.00697 0.01797 0.01448 -0.00401 -0.01740 83 3PY -0.00574 0.02353 -0.02623 -0.06130 -0.06292 84 3PZ -0.00817 0.02397 0.00370 -0.04751 -0.00655 85 4XX 0.00257 -0.00584 0.00397 0.00707 0.00548 86 4YY -0.00478 0.00816 -0.00271 0.00284 -0.00964 87 4ZZ -0.00030 -0.00016 -0.00016 -0.00172 0.00831 88 4XY -0.00160 0.00364 0.00886 -0.00443 -0.00321 89 4XZ -0.00004 0.00014 0.00666 -0.00165 0.00051 90 4YZ -0.00487 0.00882 -0.00253 -0.00900 0.00167 91 7 C 1S -0.00373 0.00871 0.00416 -0.01427 -0.00500 92 2S 0.00721 -0.01755 -0.00812 0.03768 0.00970 93 2PX -0.00150 0.00506 -0.00830 -0.01482 -0.00126 94 2PY 0.01349 -0.03381 -0.00860 0.04661 0.03207 95 2PZ 0.00400 -0.00898 0.01424 0.01639 -0.01103 96 3S 0.00939 -0.02266 -0.05935 0.03588 -0.00853 97 3PX -0.00354 0.00287 -0.00501 -0.03732 0.00575 98 3PY 0.00835 -0.01803 -0.02396 0.01128 0.01959 99 3PZ 0.00135 -0.00296 0.01057 -0.00068 -0.02683 100 4XX 0.00077 -0.00142 0.00108 0.00451 0.00171 101 4YY -0.00158 0.00338 0.00007 -0.00811 -0.00434 102 4ZZ -0.00037 0.00056 -0.00004 -0.00086 0.00027 103 4XY -0.00090 0.00147 -0.00056 -0.00196 -0.00131 104 4XZ 0.00075 -0.00155 -0.00004 0.00266 0.00046 105 4YZ -0.00127 0.00273 0.00008 -0.00617 -0.00069 106 8 C 1S -0.00168 0.00273 0.00060 -0.00846 0.00098 107 2S 0.00273 -0.00682 -0.00492 0.02124 -0.00842 108 2PX -0.00764 0.01794 -0.00065 -0.01731 -0.01813 109 2PY 0.00366 -0.01238 -0.00843 0.00957 0.00013 110 2PZ 0.00098 -0.00841 -0.00655 -0.01692 0.00581 111 3S 0.00928 -0.01151 0.00938 0.04919 0.01565 112 3PX -0.00537 0.01122 -0.00355 -0.01234 -0.01933 113 3PY 0.00540 -0.00993 0.00380 0.00627 0.01290 114 3PZ -0.00058 -0.00603 -0.01015 -0.01932 0.00583 115 4XX -0.00001 -0.00025 0.00031 0.00184 -0.00108 116 4YY -0.00044 0.00026 0.00015 -0.00120 0.00040 117 4ZZ -0.00033 0.00014 -0.00097 -0.00049 0.00021 118 4XY -0.00018 0.00054 -0.00032 -0.00101 -0.00161 119 4XZ 0.00027 -0.00059 -0.00100 0.00062 0.00000 120 4YZ -0.00032 0.00062 0.00021 -0.00138 -0.00091 121 9 H 1S 0.00197 -0.00433 -0.00011 -0.00381 0.00903 122 2S 0.00241 -0.00617 0.00003 -0.00425 0.01661 123 10 H 1S 0.00068 -0.00301 -0.00230 -0.00601 0.00390 124 2S 0.00290 -0.00838 -0.00650 -0.01689 0.01986 125 11 H 1S -0.00659 0.01506 0.03155 -0.00758 0.02723 126 2S -0.01090 0.02255 0.05892 -0.00861 0.03578 127 12 H 1S 0.01376 -0.02995 -0.02300 -0.03035 -0.01324 128 2S 0.01822 -0.03490 -0.04497 -0.07333 -0.02454 129 13 H 1S -0.05864 0.11281 -0.21196 0.09235 0.13338 130 2S -0.01147 0.02521 -0.18856 0.08165 0.12549 131 14 H 1S 0.01254 -0.02906 0.02148 0.03489 0.02231 132 2S 0.01599 -0.03298 0.04492 0.05919 0.05418 133 15 H 1S -0.00865 0.01905 -0.00240 -0.03587 -0.01586 134 2S -0.01118 0.02492 0.00135 -0.07354 -0.01985 135 16 H 1S -0.00033 0.00078 0.00067 -0.00390 0.00488 136 2S 0.00015 0.00053 0.00373 -0.00905 0.01391 66 67 68 69 70 66 3S 0.23134 67 3PX -0.01816 0.05971 68 3PY -0.01477 -0.02154 0.08038 69 3PZ 0.00522 0.02747 -0.04918 0.11490 70 4XX 0.00003 -0.00042 0.00027 0.00575 0.00107 71 4YY -0.00424 -0.00006 -0.00005 -0.00494 -0.00058 72 4ZZ -0.00730 -0.00083 -0.00032 -0.00022 0.00013 73 4XY -0.00089 0.00392 0.00027 -0.00275 -0.00031 74 4XZ -0.00531 0.00548 -0.00396 0.00238 -0.00032 75 4YZ 0.00545 -0.00049 -0.00353 0.00311 -0.00014 76 6 C 1S -0.00717 -0.00436 0.00791 0.00817 0.00252 77 2S 0.02867 0.00803 -0.02851 -0.02398 -0.00609 78 2PX 0.06159 0.01449 -0.00379 -0.02089 -0.00541 79 2PY 0.10610 -0.02605 -0.06129 -0.04271 -0.00767 80 2PZ 0.08618 -0.00699 -0.06508 -0.00662 -0.00533 81 3S 0.00429 0.01861 -0.02433 -0.02107 -0.00714 82 3PX 0.02617 0.00735 0.00419 -0.00502 -0.00165 83 3PY 0.01571 -0.01122 -0.01047 -0.01842 -0.00333 84 3PZ 0.02119 -0.00208 -0.01915 -0.00633 -0.00209 85 4XX -0.00758 0.00170 0.00222 0.00335 0.00046 86 4YY 0.00878 -0.00307 0.00230 -0.00685 -0.00034 87 4ZZ 0.00038 0.00022 -0.00241 0.00493 0.00034 88 4XY 0.00300 0.00230 -0.00248 -0.00023 -0.00012 89 4XZ -0.00213 0.00250 -0.00098 0.00162 0.00003 90 4YZ 0.00855 -0.00057 -0.00410 0.00248 -0.00005 91 7 C 1S 0.00316 -0.00112 -0.00539 0.00329 0.00008 92 2S -0.01074 0.00002 0.01828 -0.00698 -0.00007 93 2PX -0.02790 -0.00639 0.01085 0.02181 0.00144 94 2PY -0.04130 0.02309 0.03750 0.01316 -0.00041 95 2PZ -0.03908 -0.00009 0.01736 -0.01172 -0.00093 96 3S -0.01728 -0.02156 0.02320 -0.01944 -0.00035 97 3PX -0.00554 0.00151 -0.00927 0.01781 0.00023 98 3PY -0.01965 0.00197 0.01055 0.01045 0.00048 99 3PZ -0.01346 -0.00232 0.00514 -0.02027 -0.00145 100 4XX -0.00337 -0.00017 0.00191 0.00044 0.00024 101 4YY 0.00515 0.00030 -0.00319 -0.00137 -0.00034 102 4ZZ 0.00069 -0.00033 -0.00092 0.00067 0.00006 103 4XY 0.00309 -0.00091 -0.00185 -0.00059 -0.00001 104 4XZ -0.00170 -0.00015 0.00096 0.00052 0.00013 105 4YZ 0.00441 -0.00026 -0.00347 -0.00046 -0.00016 106 8 C 1S 0.00928 0.00304 -0.00698 -0.00057 -0.00048 107 2S -0.01148 -0.00510 0.01407 -0.00606 0.00051 108 2PX 0.04923 0.00195 -0.01464 -0.02176 -0.00130 109 2PY -0.00936 0.00160 0.00071 -0.00236 0.00049 110 2PZ 0.01553 0.00483 -0.02265 0.00590 -0.00076 111 3S -0.01716 0.00313 0.02335 0.00578 0.00207 112 3PX 0.02288 -0.00144 -0.00152 -0.01514 -0.00119 113 3PY -0.00574 0.00662 -0.00343 0.00732 0.00063 114 3PZ 0.00570 0.00121 -0.01667 0.00796 -0.00034 115 4XX -0.00113 -0.00045 0.00105 -0.00158 -0.00004 116 4YY 0.00139 0.00055 -0.00090 0.00058 -0.00005 117 4ZZ 0.00014 -0.00030 -0.00014 0.00056 0.00003 118 4XY 0.00172 -0.00045 -0.00117 -0.00106 -0.00004 119 4XZ -0.00068 -0.00043 0.00041 0.00039 0.00004 120 4YZ 0.00095 -0.00028 -0.00091 -0.00051 -0.00001 121 9 H 1S -0.01401 -0.00090 -0.00202 0.00828 0.00030 122 2S -0.02465 -0.00164 -0.00142 0.01564 0.00076 123 10 H 1S 0.00680 0.00234 -0.00559 0.00365 0.00120 124 2S 0.00612 0.00420 -0.01627 0.01196 0.00245 125 11 H 1S 0.03235 0.02244 -0.00347 0.02738 -0.00153 126 2S 0.03801 0.03348 -0.00792 0.03451 -0.00175 127 12 H 1S -0.04492 -0.00008 -0.00152 0.00078 -0.00448 128 2S -0.04159 -0.00587 -0.01544 0.00011 -0.00601 129 13 H 1S 0.08999 -0.07990 0.02693 0.04343 0.00759 130 2S 0.02025 -0.06329 0.02114 0.04062 0.00758 131 14 H 1S -0.05952 0.00864 0.00951 0.01959 0.00317 132 2S -0.05969 0.01493 0.01194 0.03539 0.00479 133 15 H 1S 0.04555 -0.00905 -0.03006 -0.01093 -0.00067 134 2S 0.05045 -0.00450 -0.04467 -0.00497 -0.00148 135 16 H 1S 0.00688 0.00165 -0.00327 0.00520 -0.00026 136 2S 0.00854 0.00661 -0.00781 0.01133 -0.00032 71 72 73 74 75 71 4YY 0.00128 72 4ZZ 0.00017 0.00075 73 4XY 0.00035 -0.00034 0.00104 74 4XZ 0.00027 0.00011 0.00063 0.00103 75 4YZ -0.00004 0.00007 -0.00021 0.00012 0.00073 76 6 C 1S -0.00473 -0.00029 -0.00175 -0.00176 -0.00454 77 2S 0.00841 -0.00016 0.00289 0.00312 0.00826 78 2PX 0.00292 0.00049 -0.00903 -0.00597 0.00340 79 2PY -0.00200 0.00166 0.00191 0.00430 0.00831 80 2PZ 0.00949 -0.00831 0.00365 -0.00014 -0.00174 81 3S 0.00833 0.00038 0.00428 0.00514 0.00717 82 3PX -0.00129 0.00109 -0.00398 -0.00213 0.00191 83 3PY -0.00038 0.00216 -0.00041 0.00150 0.00374 84 3PZ 0.00560 -0.00493 0.00386 0.00059 -0.00289 85 4XX -0.00048 0.00031 0.00010 0.00032 -0.00004 86 4YY 0.00026 -0.00041 0.00006 -0.00053 -0.00026 87 4ZZ -0.00044 0.00004 -0.00013 0.00011 0.00000 88 4XY -0.00013 -0.00021 0.00055 0.00042 -0.00006 89 4XZ 0.00006 -0.00011 0.00058 0.00054 0.00006 90 4YZ -0.00031 0.00004 -0.00028 -0.00002 0.00066 91 7 C 1S -0.00140 0.00012 0.00107 0.00125 0.00013 92 2S 0.00258 -0.00035 -0.00232 -0.00253 -0.00047 93 2PX -0.00713 0.00425 -0.00265 0.00221 0.00340 94 2PY 0.00423 0.00168 -0.00649 -0.00400 0.00323 95 2PZ 0.00730 -0.00613 0.00603 0.00071 -0.00647 96 3S 0.00230 0.00066 -0.00360 -0.00395 -0.00072 97 3PX -0.00344 0.00298 -0.00262 0.00113 0.00348 98 3PY 0.00006 0.00194 -0.00354 -0.00143 0.00204 99 3PZ 0.00530 -0.00414 0.00463 0.00055 -0.00445 100 4XX -0.00005 -0.00009 0.00037 0.00019 -0.00024 101 4YY 0.00008 0.00008 -0.00012 0.00003 0.00038 102 4ZZ -0.00026 0.00003 0.00004 0.00009 -0.00003 103 4XY -0.00031 0.00002 -0.00005 -0.00002 -0.00007 104 4XZ -0.00033 0.00021 -0.00012 0.00005 0.00006 105 4YZ 0.00021 -0.00027 0.00017 0.00005 -0.00009 106 8 C 1S 0.00004 -0.00033 0.00004 -0.00020 0.00037 107 2S -0.00050 0.00014 0.00019 0.00036 -0.00078 108 2PX 0.00206 -0.00081 0.00037 -0.00104 0.00064 109 2PY -0.00031 -0.00072 -0.00033 0.00022 -0.00134 110 2PZ 0.00007 0.00021 -0.00176 -0.00084 0.00034 111 3S -0.00182 0.00015 0.00024 0.00063 -0.00098 112 3PX 0.00136 -0.00024 -0.00033 -0.00080 0.00055 113 3PY -0.00059 -0.00023 -0.00065 -0.00014 -0.00054 114 3PZ -0.00066 0.00056 -0.00162 -0.00033 0.00054 115 4XX 0.00038 -0.00030 0.00029 -0.00007 -0.00033 116 4YY -0.00005 0.00011 -0.00018 -0.00004 0.00016 117 4ZZ -0.00022 0.00021 -0.00019 -0.00003 0.00019 118 4XY -0.00005 -0.00004 0.00015 0.00008 -0.00008 119 4XZ -0.00025 0.00017 -0.00022 -0.00001 0.00011 120 4YZ -0.00003 -0.00010 0.00014 0.00010 -0.00009 121 9 H 1S -0.00036 0.00036 0.00000 0.00007 0.00032 122 2S -0.00119 0.00087 -0.00041 0.00028 0.00077 123 10 H 1S -0.00135 0.00015 -0.00047 -0.00048 -0.00020 124 2S -0.00250 0.00049 -0.00131 -0.00075 0.00003 125 11 H 1S -0.00047 -0.00002 0.00000 0.00130 0.00062 126 2S -0.00092 -0.00035 0.00056 0.00250 0.00122 127 12 H 1S 0.00801 0.00072 0.00447 0.00474 0.00324 128 2S 0.00754 0.00213 0.00205 0.00457 0.00413 129 13 H 1S -0.00644 -0.00104 -0.01021 -0.01163 0.00315 130 2S -0.00554 0.00159 -0.01033 -0.00983 0.00149 131 14 H 1S -0.00212 0.00213 0.00517 0.00536 0.00161 132 2S -0.00474 0.00166 0.00406 0.00469 -0.00020 133 15 H 1S -0.00151 -0.00013 0.00079 0.00047 0.00003 134 2S -0.00145 0.00003 0.00097 0.00162 0.00107 135 16 H 1S -0.00027 0.00100 -0.00115 -0.00045 0.00124 136 2S -0.00032 0.00124 -0.00186 -0.00072 0.00184 76 77 78 79 80 76 6 C 1S 2.05281 77 2S -0.06429 0.33010 78 2PX -0.00055 0.00402 0.40219 79 2PY 0.00429 -0.00507 -0.01952 0.40501 80 2PZ 0.00155 0.00052 0.02932 0.01669 0.35748 81 3S -0.16219 0.25782 0.00702 0.02635 0.00012 82 3PX 0.00716 -0.02282 0.15974 0.02441 -0.03702 83 3PY -0.00528 0.00956 0.01533 0.14191 -0.03819 84 3PZ 0.00077 -0.00730 -0.03595 -0.02847 0.18988 85 4XX -0.01811 -0.00190 -0.01111 -0.00177 -0.01440 86 4YY -0.01605 -0.00477 0.00732 0.00155 0.01073 87 4ZZ -0.01386 -0.01074 -0.00418 0.00407 0.00059 88 4XY 0.00120 -0.00306 -0.00760 0.00894 0.00364 89 4XZ -0.00404 0.00810 -0.01384 0.00007 -0.00141 90 4YZ -0.00182 0.00405 0.00523 0.01078 -0.00209 91 7 C 1S 0.02018 -0.04046 -0.05304 0.06838 -0.00061 92 2S -0.04046 0.07122 0.10628 -0.13859 -0.00029 93 2PX 0.04409 -0.08983 -0.00964 0.19352 -0.11674 94 2PY -0.07444 0.14972 0.21172 -0.16973 -0.07362 95 2PZ -0.00074 -0.00001 -0.11097 -0.08189 0.20769 96 3S -0.00442 0.02965 0.09754 -0.08829 0.00314 97 3PX 0.00877 -0.01860 0.03926 0.09580 -0.07194 98 3PY -0.01327 0.03900 0.06735 -0.03006 -0.05670 99 3PZ 0.00168 0.00150 -0.07431 -0.04700 0.14646 100 4XX 0.00005 -0.00122 -0.01431 -0.00139 0.00037 101 4YY -0.00277 0.00462 0.00905 0.00608 -0.00028 102 4ZZ 0.00269 -0.00612 -0.00488 0.00712 -0.00085 103 4XY 0.00496 -0.00965 -0.00012 0.00856 0.00064 104 4XZ 0.00061 -0.00173 -0.00135 0.00277 -0.00855 105 4YZ 0.00067 -0.00129 -0.00036 0.00085 0.01121 106 8 C 1S -0.00373 0.00721 0.01200 -0.00636 0.00398 107 2S 0.00870 -0.01754 -0.02959 0.01714 -0.00893 108 2PX -0.01173 0.03205 0.03120 -0.03042 0.02039 109 2PY 0.00911 -0.02141 -0.02424 0.00711 0.00727 110 2PZ -0.00499 0.00966 0.02932 -0.01298 -0.01103 111 3S 0.00314 -0.01073 -0.04857 -0.01068 -0.03925 112 3PX -0.00544 0.01702 0.04311 -0.00886 0.01614 113 3PY 0.00093 -0.00671 0.00347 -0.01208 -0.00657 114 3PZ 0.00329 -0.00699 0.02023 0.01537 -0.01160 115 4XX -0.00057 0.00086 -0.00299 -0.00694 0.00977 116 4YY -0.00076 0.00166 0.00446 0.00022 -0.00340 117 4ZZ 0.00012 -0.00036 0.00312 0.00334 -0.00613 118 4XY 0.00137 -0.00273 -0.00558 0.00376 0.00116 119 4XZ 0.00058 -0.00137 0.00287 0.00314 -0.00575 120 4YZ 0.00112 -0.00218 -0.00426 0.00255 0.00305 121 9 H 1S 0.00067 -0.00301 0.00005 0.00642 -0.00387 122 2S 0.00289 -0.00837 0.00012 0.01807 -0.01976 123 10 H 1S 0.00197 -0.00434 0.00129 0.00360 -0.00904 124 2S 0.00241 -0.00619 0.00157 0.00397 -0.01666 125 11 H 1S -0.00033 0.00078 0.00205 0.00337 -0.00487 126 2S 0.00014 0.00054 0.00679 0.00704 -0.01386 127 12 H 1S -0.00865 0.01905 0.01096 0.03422 0.01586 128 2S -0.01118 0.02490 0.02831 0.06788 0.01981 129 13 H 1S 0.01254 -0.02906 0.00711 -0.04034 -0.02234 130 2S 0.01600 -0.03300 0.01993 -0.07160 -0.05423 131 14 H 1S -0.05865 0.11283 -0.23113 -0.00782 -0.13324 132 2S -0.01148 0.02524 -0.20536 -0.00643 -0.12540 133 15 H 1S 0.01376 -0.02995 -0.01024 0.03667 0.01332 134 2S 0.01822 -0.03489 -0.01491 0.08469 0.02473 135 16 H 1S -0.00658 0.01503 0.03211 -0.00451 -0.02729 136 2S -0.01088 0.02249 0.05791 -0.01360 -0.03592 81 82 83 84 85 81 3S 0.23142 82 3PX -0.01137 0.07731 83 3PY 0.02048 0.02285 0.06294 84 3PZ -0.00527 -0.04363 -0.03571 0.11479 85 4XX 0.00000 -0.00253 0.00094 -0.00593 0.00131 86 4YY -0.00421 0.00199 -0.00098 0.00513 -0.00082 87 4ZZ -0.00730 -0.00064 0.00061 0.00021 0.00034 88 4XY -0.00104 -0.00240 0.00130 0.00221 -0.00001 89 4XZ 0.00694 -0.00578 -0.00027 0.00108 0.00057 90 4YZ 0.00313 0.00319 0.00383 -0.00376 -0.00022 91 7 C 1S -0.00443 -0.00914 0.01304 0.00172 0.00055 92 2S 0.02966 0.02949 -0.03163 0.00139 -0.00188 93 2PX -0.04607 0.03510 0.09755 -0.07090 0.01156 94 2PY 0.12320 0.06914 -0.02580 -0.05203 0.00169 95 2PZ 0.00320 -0.07912 -0.04627 0.14637 0.00018 96 3S -0.00233 0.02913 -0.01263 0.00094 -0.00212 97 3PX -0.00091 0.03552 0.04963 -0.05237 0.00412 98 3PY 0.03173 0.02723 0.00519 -0.03829 0.00192 99 3PZ 0.00090 -0.05490 -0.03480 0.09996 -0.00227 100 4XX -0.00082 -0.00660 -0.00141 0.00284 0.00059 101 4YY 0.00396 0.00402 0.00204 -0.00262 -0.00057 102 4ZZ -0.00464 -0.00066 0.00220 -0.00081 0.00012 103 4XY -0.00916 0.00119 0.00262 -0.00065 -0.00025 104 4XZ -0.00229 0.00114 0.00259 -0.00487 0.00045 105 4YZ -0.00285 -0.00170 -0.00152 0.00585 -0.00066 106 8 C 1S 0.00939 0.00647 -0.00636 0.00135 -0.00180 107 2S -0.02266 -0.01572 0.00928 -0.00295 0.00360 108 2PX 0.01143 -0.01191 -0.03470 0.00318 -0.00707 109 2PY -0.06832 -0.02123 0.01810 0.01015 0.00267 110 2PZ -0.00856 0.02034 -0.00176 -0.02674 -0.00430 111 3S -0.01728 -0.02023 0.00216 -0.01361 0.00584 112 3PX 0.01361 0.00676 -0.01148 0.00397 -0.00345 113 3PY -0.02854 -0.00010 0.00527 -0.00406 0.00105 114 3PZ -0.01939 0.01627 0.01275 -0.02012 -0.00148 115 4XX -0.00019 -0.00350 -0.00346 0.00713 -0.00019 116 4YY 0.00214 0.00282 0.00028 -0.00328 -0.00019 117 4ZZ 0.00065 0.00290 0.00207 -0.00414 0.00007 118 4XY -0.00367 -0.00242 0.00046 0.00072 -0.00012 119 4XZ -0.00212 0.00261 0.00289 -0.00392 0.00025 120 4YZ -0.00341 -0.00203 0.00054 0.00216 -0.00006 121 9 H 1S 0.00689 0.00425 0.00434 -0.00360 0.00114 122 2S 0.00624 0.00989 0.01358 -0.01186 0.00256 123 10 H 1S -0.01396 -0.00006 0.00224 -0.00827 0.00022 124 2S -0.02458 -0.00096 0.00199 -0.01564 0.00074 125 11 H 1S 0.00695 0.00276 0.00246 -0.00516 0.00042 126 2S 0.00864 0.00904 0.00487 -0.01125 0.00078 127 12 H 1S 0.04556 0.00268 0.03126 0.01096 -0.00125 128 2S 0.05046 0.01230 0.04319 0.00497 -0.00204 129 13 H 1S -0.05955 0.00450 -0.01198 -0.01958 -0.00061 130 2S -0.05973 0.00945 -0.01655 -0.03536 0.00108 131 14 H 1S 0.09003 -0.08423 0.00443 -0.04339 0.01175 132 2S 0.02033 -0.06660 0.00375 -0.04062 0.01193 133 15 H 1S -0.04493 0.00046 0.00143 -0.00074 -0.00544 134 2S -0.04158 0.00017 0.01649 0.00001 -0.00540 135 16 H 1S 0.03232 0.02214 -0.00494 -0.02739 -0.00138 136 2S 0.03797 0.03406 -0.00483 -0.03454 -0.00196 86 87 88 89 90 86 4YY 0.00152 87 4ZZ -0.00003 0.00075 88 4XY 0.00006 0.00026 0.00072 89 4XZ -0.00058 -0.00008 0.00028 0.00091 90 4YZ 0.00004 0.00011 0.00010 -0.00019 0.00085 91 7 C 1S -0.00327 0.00269 0.00474 0.00086 0.00031 92 2S 0.00528 -0.00611 -0.00935 -0.00185 -0.00111 93 2PX -0.00915 0.00483 -0.00035 0.00137 0.00167 94 2PY -0.00830 -0.00716 -0.00988 -0.00147 -0.00185 95 2PZ -0.00008 -0.00089 0.00070 0.00728 -0.01208 96 3S 0.00526 -0.00463 -0.00857 -0.00350 -0.00107 97 3PX -0.00448 0.00181 -0.00070 -0.00085 0.00337 98 3PY -0.00454 -0.00142 -0.00329 -0.00092 0.00048 99 3PZ 0.00250 -0.00083 0.00167 0.00365 -0.00668 100 4XX -0.00044 0.00015 0.00022 0.00054 -0.00042 101 4YY 0.00040 -0.00012 0.00008 -0.00037 0.00063 102 4ZZ -0.00009 0.00036 0.00036 0.00006 0.00003 103 4XY 0.00050 0.00034 0.00029 -0.00035 0.00028 104 4XZ -0.00018 0.00005 -0.00015 0.00010 0.00005 105 4YZ 0.00074 0.00004 0.00018 -0.00016 0.00014 106 8 C 1S 0.00098 -0.00037 0.00027 -0.00091 0.00117 107 2S -0.00164 0.00056 -0.00083 0.00197 -0.00245 108 2PX 0.00414 -0.00080 0.00330 -0.00440 0.00438 109 2PY -0.00027 0.00028 -0.00132 0.00180 -0.00180 110 2PZ 0.00167 0.00027 0.00143 -0.00047 0.00069 111 3S -0.00406 0.00069 -0.00112 0.00347 -0.00320 112 3PX 0.00231 -0.00097 0.00031 -0.00278 0.00199 113 3PY -0.00045 0.00003 -0.00104 0.00078 -0.00083 114 3PZ 0.00055 0.00067 0.00028 -0.00024 0.00065 115 4XX 0.00035 -0.00019 -0.00012 0.00011 -0.00041 116 4YY -0.00003 0.00000 0.00007 -0.00014 0.00021 117 4ZZ -0.00008 0.00003 -0.00005 -0.00017 0.00030 118 4XY 0.00025 0.00015 0.00031 0.00002 0.00009 119 4XZ -0.00004 0.00000 -0.00026 -0.00003 0.00009 120 4YZ 0.00021 0.00009 0.00015 0.00008 0.00000 121 9 H 1S -0.00128 0.00015 -0.00066 0.00037 -0.00036 122 2S -0.00261 0.00048 -0.00100 0.00071 -0.00025 123 10 H 1S -0.00027 0.00036 -0.00026 0.00005 0.00033 124 2S -0.00118 0.00088 -0.00047 0.00003 0.00082 125 11 H 1S -0.00095 0.00100 0.00084 0.00088 0.00099 126 2S -0.00142 0.00124 0.00136 0.00135 0.00144 127 12 H 1S -0.00093 -0.00013 -0.00090 -0.00043 0.00020 128 2S -0.00089 0.00003 -0.00069 -0.00110 0.00160 129 13 H 1S 0.00166 0.00214 -0.00586 -0.00439 0.00347 130 2S -0.00104 0.00167 -0.00673 -0.00444 0.00154 131 14 H 1S -0.01059 -0.00105 0.00190 0.01197 -0.00135 132 2S -0.00988 0.00159 0.00234 0.00968 -0.00223 133 15 H 1S 0.00896 0.00073 0.00168 -0.00321 0.00476 134 2S 0.00692 0.00214 0.00387 -0.00272 0.00552 135 16 H 1S -0.00061 -0.00001 0.00042 -0.00098 0.00106 136 2S -0.00071 -0.00035 -0.00008 -0.00187 0.00205 91 92 93 94 95 91 7 C 1S 2.05281 92 2S -0.06430 0.33011 93 2PX 0.00378 -0.00322 0.39129 94 2PY -0.00211 0.00564 -0.01519 0.41591 95 2PZ 0.00155 0.00048 0.02627 0.02117 0.35750 96 3S -0.16217 0.25779 0.02695 -0.00320 0.00023 97 3PX -0.00227 0.00052 0.15783 0.01608 -0.04897 98 3PY 0.00861 -0.02473 0.02511 0.14369 -0.02036 99 3PZ 0.00080 -0.00739 -0.03974 -0.02307 0.18993 100 4XX -0.01562 -0.00620 0.00608 -0.00205 0.00947 101 4YY -0.01854 -0.00048 -0.00765 -0.00138 -0.01316 102 4ZZ -0.01386 -0.01073 0.00223 -0.00540 0.00059 103 4XY 0.00006 -0.00111 0.00010 -0.01384 -0.00729 104 4XZ -0.00317 0.00675 0.00928 -0.00392 -0.00248 105 4YZ -0.00309 0.00605 -0.00909 -0.01231 -0.00056 106 8 C 1S 0.01487 -0.02860 -0.06109 0.00779 -0.03872 107 2S -0.02859 0.05165 0.12633 -0.01753 0.08160 108 2PX 0.05964 -0.12388 -0.21180 0.03477 -0.15820 109 2PY -0.01526 0.03025 0.05104 0.00467 0.04402 110 2PZ 0.03873 -0.08163 -0.16337 0.01729 -0.02175 111 3S -0.00718 0.02869 0.12148 0.01829 0.08604 112 3PX 0.00574 -0.02353 -0.06130 0.02623 -0.06292 113 3PY -0.00697 0.01797 0.00401 0.01448 0.01740 114 3PZ 0.00817 -0.02397 -0.04751 -0.00370 -0.00655 115 4XX -0.00478 0.00816 -0.00284 -0.00271 0.00964 116 4YY 0.00257 -0.00584 -0.00707 0.00397 -0.00548 117 4ZZ -0.00030 -0.00016 0.00172 -0.00016 -0.00831 118 4XY 0.00160 -0.00364 -0.00443 -0.00886 -0.00321 119 4XZ -0.00487 0.00882 0.00900 -0.00253 -0.00167 120 4YZ 0.00004 -0.00014 -0.00165 -0.00666 0.00051 121 9 H 1S -0.00865 0.01905 0.03587 -0.00240 0.01586 122 2S -0.01118 0.02492 0.07354 0.00135 0.01985 123 10 H 1S -0.00033 0.00078 0.00390 0.00067 -0.00488 124 2S 0.00015 0.00053 0.00905 0.00373 -0.01391 125 11 H 1S 0.00197 -0.00433 0.00381 -0.00011 -0.00903 126 2S 0.00241 -0.00617 0.00425 0.00003 -0.01661 127 12 H 1S 0.00068 -0.00301 0.00601 -0.00230 -0.00390 128 2S 0.00290 -0.00838 0.01689 -0.00650 -0.01986 129 13 H 1S -0.00659 0.01506 0.00758 0.03155 -0.02723 130 2S -0.01090 0.02255 0.00861 0.05892 -0.03578 131 14 H 1S 0.01376 -0.02995 0.03035 -0.02300 0.01324 132 2S 0.01822 -0.03490 0.07333 -0.04497 0.02453 133 15 H 1S -0.05864 0.11281 -0.09235 -0.21196 -0.13339 134 2S -0.01147 0.02521 -0.08165 -0.18856 -0.12549 135 16 H 1S 0.01254 -0.02906 -0.03489 0.02147 -0.02231 136 2S 0.01599 -0.03298 -0.05919 0.04492 -0.05418 96 97 98 99 100 96 3S 0.23134 97 3PX 0.01478 0.08038 98 3PY -0.01816 0.02155 0.05971 99 3PZ -0.00522 -0.04918 -0.02748 0.11490 100 4XX -0.00424 0.00005 -0.00006 0.00494 0.00128 101 4YY 0.00003 -0.00027 -0.00042 -0.00575 -0.00058 102 4ZZ -0.00730 0.00032 -0.00083 0.00022 0.00017 103 4XY 0.00089 0.00027 -0.00392 -0.00275 -0.00035 104 4XZ 0.00545 0.00353 -0.00049 -0.00311 -0.00004 105 4YZ 0.00531 -0.00396 -0.00548 0.00238 -0.00027 106 8 C 1S -0.00717 -0.00791 -0.00436 -0.00817 -0.00473 107 2S 0.02867 0.02851 0.00803 0.02398 0.00841 108 2PX -0.10610 -0.06129 0.02605 -0.04270 0.00200 109 2PY 0.06159 0.00379 0.01449 0.02089 0.00292 110 2PZ -0.08618 -0.06508 0.00699 -0.00662 -0.00949 111 3S 0.00429 0.02433 0.01861 0.02107 0.00833 112 3PX -0.01571 -0.01047 0.01122 -0.01842 0.00038 113 3PY 0.02617 -0.00419 0.00735 0.00502 -0.00129 114 3PZ -0.02119 -0.01915 0.00208 -0.00633 -0.00560 115 4XX 0.00878 -0.00230 -0.00307 0.00685 0.00026 116 4YY -0.00758 -0.00222 0.00170 -0.00335 -0.00048 117 4ZZ 0.00038 0.00241 0.00022 -0.00493 -0.00044 118 4XY -0.00300 -0.00248 -0.00230 -0.00023 0.00013 119 4XZ 0.00855 0.00410 -0.00057 -0.00248 -0.00031 120 4YZ 0.00213 -0.00098 -0.00250 0.00162 -0.00006 121 9 H 1S 0.04555 0.03006 -0.00905 0.01093 -0.00151 122 2S 0.05045 0.04467 -0.00450 0.00497 -0.00145 123 10 H 1S 0.00688 0.00327 0.00165 -0.00520 -0.00027 124 2S 0.00854 0.00781 0.00661 -0.01133 -0.00032 125 11 H 1S -0.01401 0.00202 -0.00090 -0.00828 -0.00036 126 2S -0.02465 0.00142 -0.00163 -0.01564 -0.00119 127 12 H 1S 0.00681 0.00559 0.00234 -0.00365 -0.00135 128 2S 0.00612 0.01627 0.00420 -0.01195 -0.00250 129 13 H 1S 0.03235 0.00347 0.02244 -0.02738 -0.00047 130 2S 0.03801 0.00792 0.03348 -0.03451 -0.00092 131 14 H 1S -0.04492 0.00152 -0.00008 -0.00078 0.00801 132 2S -0.04159 0.01544 -0.00587 -0.00011 0.00754 133 15 H 1S 0.08999 -0.02692 -0.07990 -0.04343 -0.00644 134 2S 0.02025 -0.02114 -0.06329 -0.04062 -0.00554 135 16 H 1S -0.05952 -0.00951 0.00864 -0.01960 -0.00212 136 2S -0.05969 -0.01194 0.01494 -0.03539 -0.00474 101 102 103 104 105 101 4YY 0.00107 102 4ZZ 0.00013 0.00075 103 4XY 0.00031 0.00034 0.00104 104 4XZ -0.00014 0.00007 0.00021 0.00073 105 4YZ 0.00032 -0.00011 0.00063 -0.00012 0.00103 106 8 C 1S 0.00252 -0.00029 0.00175 -0.00454 0.00176 107 2S -0.00609 -0.00016 -0.00289 0.00826 -0.00312 108 2PX 0.00767 -0.00166 0.00191 -0.00831 0.00430 109 2PY -0.00541 0.00049 0.00903 0.00340 0.00597 110 2PZ 0.00533 0.00831 0.00365 0.00174 -0.00014 111 3S -0.00714 0.00038 -0.00428 0.00717 -0.00514 112 3PX 0.00333 -0.00216 -0.00041 -0.00374 0.00150 113 3PY -0.00165 0.00109 0.00398 0.00191 0.00213 114 3PZ 0.00209 0.00493 0.00386 0.00289 0.00059 115 4XX -0.00034 -0.00041 -0.00006 -0.00026 0.00053 116 4YY 0.00046 0.00031 -0.00010 -0.00004 -0.00032 117 4ZZ 0.00034 0.00004 0.00013 0.00000 -0.00011 118 4XY 0.00012 0.00021 0.00055 0.00006 0.00042 119 4XZ -0.00005 0.00004 0.00028 0.00066 0.00002 120 4YZ -0.00003 0.00011 0.00058 -0.00006 0.00054 121 9 H 1S -0.00067 -0.00013 -0.00079 0.00003 -0.00047 122 2S -0.00148 0.00003 -0.00097 0.00107 -0.00162 123 10 H 1S -0.00026 0.00100 0.00115 0.00124 0.00045 124 2S -0.00032 0.00124 0.00186 0.00184 0.00072 125 11 H 1S 0.00030 0.00036 0.00000 0.00032 -0.00007 126 2S 0.00076 0.00087 0.00041 0.00077 -0.00028 127 12 H 1S 0.00120 0.00015 0.00047 -0.00020 0.00048 128 2S 0.00245 0.00049 0.00131 0.00003 0.00075 129 13 H 1S -0.00153 -0.00002 0.00000 0.00062 -0.00130 130 2S -0.00175 -0.00035 -0.00056 0.00122 -0.00250 131 14 H 1S -0.00448 0.00072 -0.00447 0.00324 -0.00474 132 2S -0.00601 0.00213 -0.00205 0.00413 -0.00457 133 15 H 1S 0.00759 -0.00104 0.01021 0.00315 0.01163 134 2S 0.00758 0.00159 0.01033 0.00149 0.00983 135 16 H 1S 0.00317 0.00213 -0.00517 0.00161 -0.00536 136 2S 0.00479 0.00166 -0.00406 -0.00020 -0.00469 106 107 108 109 110 106 8 C 1S 2.05281 107 2S -0.06429 0.33010 108 2PX -0.00429 0.00507 0.40501 109 2PY -0.00055 0.00402 0.01952 0.40219 110 2PZ -0.00155 -0.00052 0.01669 -0.02932 0.35748 111 3S -0.16219 0.25782 -0.02635 0.00702 -0.00011 112 3PX 0.00528 -0.00956 0.14191 -0.01533 -0.03819 113 3PY 0.00716 -0.02282 -0.02441 0.15974 0.03702 114 3PZ -0.00077 0.00730 -0.02846 0.03595 0.18988 115 4XX -0.01605 -0.00477 -0.00155 0.00732 -0.01073 116 4YY -0.01811 -0.00190 0.00177 -0.01111 0.01440 117 4ZZ -0.01386 -0.01074 -0.00407 -0.00418 -0.00059 118 4XY -0.00120 0.00306 0.00894 0.00760 0.00364 119 4XZ -0.00182 0.00405 -0.01078 0.00523 0.00209 120 4YZ 0.00404 -0.00810 0.00007 0.01384 -0.00141 121 9 H 1S 0.01376 -0.02995 -0.03667 -0.01024 -0.01331 122 2S 0.01822 -0.03489 -0.08469 -0.01491 -0.02473 123 10 H 1S -0.00658 0.01503 0.00451 0.03211 0.02729 124 2S -0.01088 0.02249 0.01360 0.05791 0.03592 125 11 H 1S 0.00067 -0.00301 -0.00642 0.00005 0.00387 126 2S 0.00289 -0.00837 -0.01807 0.00012 0.01976 127 12 H 1S 0.00197 -0.00434 -0.00360 0.00129 0.00904 128 2S 0.00241 -0.00619 -0.00397 0.00157 0.01666 129 13 H 1S -0.00033 0.00078 -0.00337 0.00205 0.00487 130 2S 0.00014 0.00054 -0.00704 0.00679 0.01386 131 14 H 1S -0.00865 0.01905 -0.03422 0.01096 -0.01586 132 2S -0.01118 0.02490 -0.06788 0.02831 -0.01981 133 15 H 1S 0.01254 -0.02906 0.04034 0.00711 0.02234 134 2S 0.01600 -0.03300 0.07160 0.01993 0.05423 135 16 H 1S -0.05865 0.11283 0.00782 -0.23113 0.13324 136 2S -0.01148 0.02524 0.00642 -0.20535 0.12540 111 112 113 114 115 111 3S 0.23143 112 3PX -0.02048 0.06294 113 3PY -0.01137 -0.02285 0.07731 114 3PZ 0.00528 -0.03571 0.04363 0.11479 115 4XX -0.00421 0.00098 0.00199 -0.00513 0.00152 116 4YY 0.00000 -0.00094 -0.00253 0.00593 -0.00082 117 4ZZ -0.00730 -0.00061 -0.00064 -0.00021 -0.00003 118 4XY 0.00104 0.00130 0.00240 0.00221 -0.00006 119 4XZ 0.00313 -0.00383 0.00319 0.00376 0.00004 120 4YZ -0.00694 -0.00027 0.00578 0.00108 0.00058 121 9 H 1S -0.04493 -0.00143 0.00046 0.00074 0.00896 122 2S -0.04158 -0.01649 0.00017 -0.00001 0.00692 123 10 H 1S 0.03232 0.00494 0.02214 0.02739 -0.00061 124 2S 0.03797 0.00483 0.03406 0.03454 -0.00071 125 11 H 1S 0.00689 -0.00434 0.00425 0.00360 -0.00128 126 2S 0.00624 -0.01358 0.00989 0.01186 -0.00261 127 12 H 1S -0.01396 -0.00224 -0.00006 0.00827 -0.00027 128 2S -0.02458 -0.00199 -0.00096 0.01564 -0.00118 129 13 H 1S 0.00695 -0.00246 0.00276 0.00515 -0.00095 130 2S 0.00864 -0.00487 0.00904 0.01125 -0.00142 131 14 H 1S 0.04556 -0.03126 0.00268 -0.01096 -0.00093 132 2S 0.05046 -0.04319 0.01230 -0.00497 -0.00089 133 15 H 1S -0.05955 0.01198 0.00450 0.01958 0.00166 134 2S -0.05973 0.01655 0.00945 0.03536 -0.00104 135 16 H 1S 0.09003 -0.00443 -0.08423 0.04339 -0.01059 136 2S 0.02033 -0.00375 -0.06660 0.04062 -0.00988 116 117 118 119 120 116 4YY 0.00131 117 4ZZ 0.00034 0.00075 118 4XY 0.00001 -0.00026 0.00072 119 4XZ -0.00022 0.00011 -0.00010 0.00085 120 4YZ -0.00057 0.00008 0.00028 0.00019 0.00091 121 9 H 1S -0.00544 0.00073 -0.00168 0.00476 0.00321 122 2S -0.00540 0.00214 -0.00387 0.00552 0.00272 123 10 H 1S -0.00138 -0.00001 -0.00042 0.00106 0.00098 124 2S -0.00196 -0.00035 0.00008 0.00205 0.00187 125 11 H 1S 0.00114 0.00015 0.00066 -0.00036 -0.00037 126 2S 0.00255 0.00048 0.00100 -0.00025 -0.00071 127 12 H 1S 0.00022 0.00036 0.00026 0.00033 -0.00005 128 2S 0.00074 0.00088 0.00047 0.00082 -0.00003 129 13 H 1S 0.00042 0.00100 -0.00084 0.00099 -0.00088 130 2S 0.00078 0.00124 -0.00136 0.00144 -0.00135 131 14 H 1S -0.00125 -0.00013 0.00090 0.00020 0.00043 132 2S -0.00204 0.00003 0.00069 0.00160 0.00110 133 15 H 1S -0.00061 0.00214 0.00586 0.00347 0.00439 134 2S 0.00108 0.00167 0.00673 0.00154 0.00444 135 16 H 1S 0.01175 -0.00104 -0.00190 -0.00135 -0.01197 136 2S 0.01193 0.00159 -0.00234 -0.00223 -0.00968 121 122 123 124 125 121 9 H 1S 0.21728 122 2S 0.17369 0.16017 123 10 H 1S -0.01444 -0.00962 0.21727 124 2S -0.00962 -0.00355 0.17365 0.16012 125 11 H 1S -0.00748 -0.01639 -0.02741 -0.02889 0.21728 126 2S -0.01744 -0.02634 -0.02889 -0.02886 0.17369 127 12 H 1S 0.00433 0.00651 -0.00746 -0.01740 -0.01444 128 2S 0.00652 0.01117 -0.01635 -0.02625 -0.00962 129 13 H 1S 0.00119 0.00391 0.00464 0.01087 -0.00748 130 2S 0.00391 0.00803 0.01087 0.02180 -0.01744 131 14 H 1S 0.00464 0.01087 0.00120 0.00394 0.00433 132 2S 0.01087 0.02180 0.00394 0.00808 0.00652 133 15 H 1S -0.00748 -0.01744 0.00433 0.00652 0.00119 134 2S -0.01639 -0.02634 0.00651 0.01117 0.00391 135 16 H 1S -0.02741 -0.02889 -0.00746 -0.01635 0.00464 136 2S -0.02889 -0.02886 -0.01740 -0.02625 0.01087 126 127 128 129 130 126 2S 0.16017 127 12 H 1S -0.00962 0.21727 128 2S -0.00355 0.17365 0.16012 129 13 H 1S -0.01639 -0.02741 -0.02889 0.21728 130 2S -0.02634 -0.02889 -0.02886 0.17369 0.16017 131 14 H 1S 0.00651 -0.00746 -0.01740 -0.01444 -0.00962 132 2S 0.01117 -0.01635 -0.02625 -0.00962 -0.00355 133 15 H 1S 0.00391 0.00464 0.01087 -0.00748 -0.01639 134 2S 0.00803 0.01087 0.02180 -0.01744 -0.02634 135 16 H 1S 0.01087 0.00120 0.00394 0.00433 0.00651 136 2S 0.02180 0.00394 0.00808 0.00652 0.01117 131 132 133 134 135 131 14 H 1S 0.21727 132 2S 0.17365 0.16012 133 15 H 1S -0.02741 -0.02889 0.21728 134 2S -0.02889 -0.02886 0.17369 0.16017 135 16 H 1S -0.00746 -0.01740 -0.01444 -0.00962 0.21727 136 2S -0.01635 -0.02625 -0.00962 -0.00355 0.17365 136 136 2S 0.16012 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05281 2 2S -0.01408 0.33011 3 2PX 0.00000 0.00000 0.41591 4 2PY 0.00000 0.00000 0.00000 0.39129 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.35750 6 3S -0.02988 0.20940 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08187 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08992 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10822 10 4XX -0.00147 -0.00034 0.00000 0.00000 0.00000 11 4YY -0.00124 -0.00440 0.00000 0.00000 0.00000 12 4ZZ -0.00110 -0.00762 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00030 -0.00003 -0.00129 -0.00049 17 2S -0.00030 0.00755 0.00062 0.02328 0.00891 18 2PX -0.00006 0.00107 0.00032 0.00254 0.00130 19 2PY -0.00126 0.02283 0.00173 0.03847 0.02442 20 2PZ -0.00049 0.00891 0.00051 0.02522 0.00027 21 3S -0.00037 0.00876 -0.00070 0.02417 0.01014 22 3PX -0.00013 0.00153 0.00281 0.00023 0.00059 23 3PY -0.00056 0.01046 0.00151 0.00592 0.01123 24 3PZ -0.00047 0.00631 -0.00013 0.00848 -0.00065 25 4XX 0.00000 -0.00039 0.00002 -0.00067 -0.00031 26 4YY -0.00009 0.00166 0.00017 -0.00058 0.00188 27 4ZZ 0.00000 -0.00002 0.00001 0.00029 -0.00023 28 4XY -0.00001 0.00017 0.00083 0.00026 0.00015 29 4XZ 0.00000 0.00000 0.00037 0.00008 0.00000 30 4YZ -0.00009 0.00129 0.00012 0.00166 -0.00006 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00005 -0.00001 -0.00021 -0.00002 33 2PX 0.00000 -0.00001 0.00000 -0.00004 0.00000 34 2PY 0.00000 -0.00019 -0.00002 -0.00052 -0.00012 35 2PZ 0.00000 -0.00002 0.00001 -0.00006 0.00000 36 3S 0.00004 -0.00102 -0.00067 -0.00186 0.00014 37 3PX 0.00001 -0.00008 -0.00011 -0.00120 0.00006 38 3PY 0.00013 -0.00225 -0.00077 -0.00135 -0.00091 39 3PZ 0.00001 -0.00012 0.00011 0.00003 -0.00037 40 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 41 4YY 0.00000 0.00002 0.00000 0.00008 0.00002 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00000 0.00003 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 -0.00001 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00001 -0.00011 0.00007 -0.00055 0.00000 52 3PX 0.00001 -0.00021 0.00004 -0.00029 0.00000 53 3PY 0.00001 -0.00028 0.00009 -0.00018 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00006 0.00010 0.00001 0.00000 67 3PX 0.00000 0.00004 -0.00002 0.00005 0.00000 68 3PY 0.00000 0.00003 0.00007 -0.00001 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 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 0.00000 -0.00010 -0.00049 -0.00001 0.00009 82 3PX 0.00002 -0.00039 -0.00057 0.00021 -0.00022 83 3PY 0.00000 0.00004 -0.00003 0.00007 0.00006 84 3PZ 0.00000 0.00005 -0.00003 -0.00005 -0.00009 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00005 -0.00019 -0.00001 -0.00002 93 2PX 0.00000 -0.00021 -0.00052 -0.00004 -0.00006 94 2PY 0.00000 -0.00001 -0.00002 0.00000 0.00001 95 2PZ 0.00000 -0.00002 -0.00012 0.00000 0.00000 96 3S 0.00001 -0.00048 -0.00215 0.00032 -0.00064 97 3PX 0.00009 -0.00228 -0.00447 0.00035 -0.00081 98 3PY 0.00000 0.00000 0.00075 -0.00014 0.00000 99 3PZ -0.00002 0.00027 -0.00061 0.00022 -0.00016 100 4XX 0.00000 0.00001 0.00004 0.00002 0.00003 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00002 0.00000 -0.00001 104 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 106 8 C 1S 0.00000 -0.00080 -0.00266 -0.00107 0.00000 107 2S -0.00080 0.01458 0.03512 0.01433 0.00000 108 2PX -0.00244 0.03251 0.03257 0.04061 0.00002 109 2PY -0.00129 0.01695 0.04443 0.00025 -0.00002 110 2PZ 0.00000 0.00000 0.00002 -0.00002 0.02424 111 3S -0.00029 0.01069 0.02586 0.00658 0.00000 112 3PX -0.00140 0.01473 0.00101 0.01874 0.00001 113 3PY -0.00067 0.00934 0.01329 0.00396 -0.00001 114 3PZ 0.00000 0.00000 0.00001 -0.00001 0.03565 115 4XX -0.00012 0.00137 -0.00179 0.00244 0.00000 116 4YY 0.00001 -0.00032 0.00041 -0.00054 0.00000 117 4ZZ 0.00000 -0.00057 -0.00085 -0.00039 0.00000 118 4XY -0.00020 0.00183 0.00217 -0.00002 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00185 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00076 121 9 H 1S -0.00191 0.03077 0.06178 0.01194 0.02461 122 2S -0.00106 0.01199 0.03964 0.00762 0.01670 123 10 H 1S 0.00000 -0.00019 -0.00017 -0.00030 -0.00019 124 2S 0.00021 -0.00335 -0.00262 -0.00376 -0.00343 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00010 0.00000 0.00043 0.00005 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00001 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 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 0.00014 0.00045 -0.00003 -0.00013 135 16 H 1S 0.00000 -0.00029 -0.00025 -0.00051 -0.00007 136 2S 0.00029 -0.00420 -0.00282 -0.00730 -0.00078 6 7 8 9 10 6 3S 0.23134 7 3PX 0.00000 0.05971 8 3PY 0.00000 0.00000 0.08038 9 3PZ 0.00000 0.00000 0.00000 0.11490 10 4XX 0.00002 0.00000 0.00000 0.00000 0.00107 11 4YY -0.00267 0.00000 0.00000 0.00000 -0.00019 12 4ZZ -0.00460 0.00000 0.00000 0.00000 0.00004 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 -0.00037 0.00008 -0.00077 -0.00047 0.00000 17 2S 0.00875 -0.00068 0.01268 0.00631 -0.00041 18 2PX 0.00234 0.00281 0.00022 0.00071 0.00003 19 2PY 0.02111 0.00150 0.00592 0.00762 -0.00073 20 2PZ 0.01016 0.00024 0.01162 -0.00066 -0.00030 21 3S 0.00223 -0.00180 0.01228 0.00630 -0.00154 22 3PX 0.00252 0.00369 -0.00039 0.00028 -0.00006 23 3PY 0.00793 0.00105 -0.00031 0.00535 -0.00115 24 3PZ 0.00634 0.00012 0.00556 -0.00220 -0.00043 25 4XX -0.00164 -0.00007 -0.00077 -0.00069 0.00002 26 4YY 0.00250 0.00027 -0.00072 0.00185 -0.00003 27 4ZZ 0.00009 -0.00002 0.00092 -0.00070 0.00002 28 4XY 0.00007 0.00027 0.00003 0.00000 0.00000 29 4XZ -0.00003 0.00018 0.00002 0.00002 0.00000 30 4YZ 0.00062 0.00001 0.00017 0.00014 0.00000 31 3 C 1S 0.00001 0.00000 0.00009 -0.00002 0.00000 32 2S -0.00048 0.00000 -0.00228 0.00027 0.00000 33 2PX 0.00032 -0.00014 0.00035 0.00022 0.00000 34 2PY -0.00215 0.00075 -0.00447 -0.00061 0.00000 35 2PZ -0.00064 0.00000 -0.00081 -0.00016 0.00000 36 3S -0.00252 -0.00126 -0.00620 0.00163 -0.00001 37 3PX 0.00032 0.00019 -0.00099 0.00060 0.00000 38 3PY -0.00525 0.00021 -0.00363 -0.00161 0.00004 39 3PZ -0.00113 -0.00008 -0.00079 -0.00198 -0.00004 40 4XX -0.00009 0.00000 -0.00016 -0.00001 0.00000 41 4YY 0.00029 0.00001 0.00044 0.00007 0.00000 42 4ZZ 0.00002 -0.00001 0.00008 -0.00001 0.00000 43 4XY -0.00004 -0.00002 -0.00005 -0.00001 0.00000 44 4XZ 0.00001 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00007 0.00000 0.00014 -0.00001 0.00000 46 4 C 1S 0.00001 0.00000 0.00002 0.00000 0.00000 47 2S -0.00011 -0.00010 -0.00040 0.00000 0.00000 48 2PX -0.00038 -0.00002 -0.00035 0.00000 0.00000 49 2PY -0.00011 0.00004 -0.00002 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 51 3S -0.00087 0.00022 -0.00240 0.00000 0.00002 52 3PX -0.00160 0.00006 -0.00021 0.00000 0.00002 53 3PY -0.00059 0.00093 0.00054 0.00000 0.00002 54 3PZ 0.00000 0.00000 0.00000 0.00041 0.00000 55 4XX -0.00001 -0.00001 -0.00003 0.00000 0.00000 56 4YY 0.00002 0.00001 0.00003 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY -0.00001 0.00001 -0.00003 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 0.00006 0.00004 0.00003 0.00000 0.00000 63 2PX 0.00010 -0.00002 0.00007 0.00000 0.00000 64 2PY 0.00001 0.00005 -0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00067 0.00046 0.00033 0.00000 -0.00001 67 3PX 0.00046 -0.00025 0.00048 0.00000 0.00000 68 3PY 0.00033 0.00048 -0.00003 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00013 0.00000 70 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00001 -0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY -0.00001 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 0.00001 0.00000 0.00000 0.00000 77 2S -0.00010 -0.00029 -0.00006 0.00005 0.00000 78 2PX -0.00047 -0.00033 0.00008 -0.00013 0.00000 79 2PY -0.00002 -0.00016 0.00009 0.00005 0.00000 80 2PZ 0.00009 -0.00010 -0.00007 -0.00009 0.00000 81 3S -0.00085 -0.00232 -0.00027 0.00059 -0.00002 82 3PX -0.00269 -0.00034 0.00091 -0.00110 0.00000 83 3PY 0.00009 -0.00049 0.00081 0.00026 -0.00001 84 3PZ 0.00059 -0.00053 -0.00031 -0.00106 -0.00001 85 4XX -0.00001 0.00000 0.00001 -0.00001 0.00000 86 4YY 0.00001 0.00001 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 88 4XY -0.00001 -0.00001 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 C 1S 0.00004 0.00013 0.00001 0.00001 0.00000 92 2S -0.00102 -0.00225 -0.00008 -0.00012 0.00002 93 2PX -0.00186 -0.00135 -0.00120 0.00003 0.00008 94 2PY -0.00067 -0.00077 -0.00011 0.00011 0.00000 95 2PZ 0.00014 -0.00091 0.00006 -0.00037 0.00002 96 3S -0.00252 -0.00525 0.00032 -0.00113 0.00029 97 3PX -0.00620 -0.00363 -0.00099 -0.00079 0.00044 98 3PY -0.00126 0.00021 0.00019 -0.00008 0.00001 99 3PZ 0.00163 -0.00161 0.00060 -0.00198 0.00007 100 4XX 0.00013 0.00001 0.00013 0.00029 0.00000 101 4YY -0.00001 0.00004 0.00000 -0.00004 0.00000 102 4ZZ 0.00002 0.00017 -0.00006 -0.00007 0.00000 103 4XY 0.00004 0.00010 0.00006 -0.00005 0.00000 104 4XZ -0.00001 0.00008 -0.00004 0.00006 0.00000 105 4YZ 0.00001 0.00002 -0.00001 0.00000 0.00000 106 8 C 1S -0.00029 -0.00143 -0.00064 0.00000 -0.00010 107 2S 0.01069 0.01816 0.00589 0.00000 0.00120 108 2PX 0.01853 0.00117 0.01841 0.00001 -0.00131 109 2PY 0.01392 0.01294 0.00443 -0.00001 0.00242 110 2PZ 0.00000 0.00001 -0.00001 0.03567 0.00000 111 3S -0.00135 0.01589 0.00031 0.00000 0.00128 112 3PX 0.00632 0.00078 0.01456 0.00001 -0.00062 113 3PY 0.00992 0.00799 0.01355 -0.00001 0.00126 114 3PZ 0.00000 0.00001 -0.00001 0.05807 0.00000 115 4XX 0.00170 -0.00139 0.00140 0.00000 0.00009 116 4YY -0.00061 0.00078 -0.00071 0.00000 -0.00017 117 4ZZ -0.00119 -0.00052 -0.00045 0.00000 -0.00001 118 4XY 0.00067 0.00007 0.00004 0.00000 -0.00002 119 4XZ 0.00000 0.00000 0.00000 0.00089 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00033 0.00000 121 9 H 1S 0.03388 0.03255 0.00487 0.01120 0.00249 122 2S 0.01425 0.02919 0.00432 0.01186 0.00304 123 10 H 1S -0.00405 -0.00087 -0.00104 -0.00214 0.00002 124 2S -0.01487 -0.00334 -0.00291 -0.00861 0.00039 125 11 H 1S 0.00009 0.00000 0.00024 0.00003 0.00000 126 2S 0.00144 -0.00001 0.00312 0.00014 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00007 0.00008 0.00018 0.00004 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S -0.00008 -0.00002 0.00001 0.00002 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00003 0.00006 0.00003 -0.00005 0.00000 133 15 H 1S 0.00010 0.00024 -0.00002 -0.00014 0.00000 134 2S 0.00145 0.00266 -0.00032 -0.00129 -0.00001 135 16 H 1S -0.00368 -0.00001 -0.00026 0.00004 -0.00003 136 2S -0.01160 -0.00133 -0.00555 0.00001 -0.00057 11 12 13 14 15 11 4YY 0.00128 12 4ZZ 0.00006 0.00075 13 4XY 0.00000 0.00000 0.00104 14 4XZ 0.00000 0.00000 0.00000 0.00103 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00073 16 2 C 1S -0.00009 0.00000 -0.00001 -0.00001 -0.00009 17 2S 0.00171 -0.00002 0.00014 0.00009 0.00120 18 2PX 0.00018 0.00002 0.00084 0.00033 0.00016 19 2PY -0.00041 0.00028 0.00011 0.00020 0.00153 20 2PZ 0.00185 -0.00023 0.00017 0.00000 -0.00007 21 3S 0.00237 0.00009 0.00010 0.00007 0.00052 22 3PX -0.00011 0.00008 0.00047 0.00015 0.00004 23 3PY -0.00012 0.00083 -0.00001 0.00003 0.00015 24 3PZ 0.00151 -0.00069 0.00009 -0.00001 0.00016 25 4XX -0.00005 0.00001 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00009 0.00000 -0.00004 -0.00006 27 4ZZ -0.00009 0.00000 -0.00001 0.00000 0.00000 28 4XY -0.00001 -0.00001 -0.00007 -0.00004 0.00000 29 4XZ 0.00000 0.00000 -0.00006 -0.00001 0.00000 30 4YZ -0.00007 0.00000 -0.00002 0.00000 0.00006 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00004 0.00000 0.00002 0.00001 0.00002 35 2PZ 0.00003 0.00000 -0.00001 0.00000 0.00000 36 3S 0.00013 0.00002 0.00004 0.00001 -0.00001 37 3PX 0.00013 -0.00006 0.00006 -0.00001 -0.00004 38 3PY 0.00001 0.00017 0.00010 0.00002 0.00008 39 3PZ 0.00029 -0.00007 -0.00005 0.00000 0.00006 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 0.00000 0.00000 0.00000 0.00000 52 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00002 0.00000 0.00001 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 67 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 68 3PY -0.00001 0.00000 0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00001 0.00001 0.00001 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00001 0.00000 93 2PX -0.00001 0.00000 -0.00001 0.00003 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00009 0.00002 -0.00004 0.00007 0.00001 97 3PX -0.00016 0.00008 -0.00005 0.00014 0.00001 98 3PY 0.00000 -0.00001 -0.00002 0.00000 0.00000 99 3PZ -0.00001 -0.00001 -0.00001 -0.00001 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 -0.00021 0.00000 0.00000 107 2S -0.00021 -0.00057 0.00188 0.00000 0.00000 108 2PX 0.00034 -0.00084 0.00188 0.00000 0.00000 109 2PY -0.00067 -0.00039 0.00001 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00171 0.00089 111 3S -0.00024 -0.00119 0.00072 0.00000 0.00000 112 3PX 0.00058 -0.00081 0.00005 0.00000 0.00000 113 3PY -0.00114 -0.00016 0.00007 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00078 0.00044 115 4XX -0.00013 -0.00001 -0.00013 0.00000 0.00000 116 4YY 0.00004 0.00001 0.00002 0.00000 0.00000 117 4ZZ 0.00001 0.00003 -0.00004 0.00000 0.00000 118 4XY -0.00001 -0.00004 0.00004 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00001 120 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 121 9 H 1S -0.00102 -0.00021 0.00166 0.00270 0.00032 122 2S -0.00200 0.00059 0.00040 0.00054 0.00004 123 10 H 1S -0.00001 0.00001 0.00004 0.00004 0.00001 124 2S -0.00040 0.00014 0.00013 0.00015 -0.00001 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00001 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 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 -0.00001 0.00000 135 16 H 1S 0.00012 0.00000 0.00006 0.00002 0.00002 136 2S 0.00091 0.00018 0.00010 0.00007 0.00010 16 17 18 19 20 16 2 C 1S 2.05281 17 2S -0.01408 0.33010 18 2PX 0.00000 0.00000 0.40219 19 2PY 0.00000 0.00000 0.00000 0.40501 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.35748 21 3S -0.02989 0.20942 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09101 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.08085 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10818 25 4XX -0.00143 -0.00135 0.00000 0.00000 0.00000 26 4YY -0.00127 -0.00339 0.00000 0.00000 0.00000 27 4ZZ -0.00110 -0.00763 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 -0.00080 -0.00129 -0.00244 0.00000 32 2S -0.00080 0.01458 0.01695 0.03251 0.00000 33 2PX -0.00107 0.01433 0.00025 0.04061 -0.00002 34 2PY -0.00266 0.03512 0.04443 0.03256 0.00002 35 2PZ 0.00000 0.00000 -0.00002 0.00002 0.02424 36 3S -0.00029 0.01069 0.01392 0.01853 0.00000 37 3PX -0.00064 0.00589 0.00443 0.01841 -0.00001 38 3PY -0.00143 0.01816 0.01294 0.00117 0.00001 39 3PZ 0.00000 0.00000 -0.00001 0.00001 0.03567 40 4XX 0.00000 -0.00021 -0.00067 0.00034 0.00000 41 4YY -0.00010 0.00120 0.00242 -0.00131 0.00000 42 4ZZ 0.00000 -0.00057 -0.00039 -0.00084 0.00000 43 4XY -0.00021 0.00188 0.00001 0.00188 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00089 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00171 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00005 -0.00014 -0.00006 -0.00002 48 2PX 0.00000 -0.00015 -0.00024 -0.00018 -0.00007 49 2PY 0.00000 -0.00007 -0.00015 -0.00002 0.00002 50 2PZ 0.00000 -0.00002 -0.00010 -0.00003 0.00000 51 3S 0.00001 -0.00048 -0.00214 0.00032 -0.00064 52 3PX 0.00007 -0.00180 -0.00337 -0.00064 -0.00063 53 3PY 0.00001 -0.00048 0.00025 0.00024 -0.00017 54 3PZ -0.00002 0.00027 -0.00080 0.00041 -0.00016 55 4XX 0.00000 0.00000 -0.00002 0.00004 0.00003 56 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00004 0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.00010 -0.00047 -0.00002 0.00009 67 3PX 0.00001 -0.00029 -0.00033 -0.00016 -0.00010 68 3PY 0.00000 -0.00006 0.00008 0.00009 -0.00007 69 3PZ 0.00000 0.00005 -0.00013 0.00005 -0.00009 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00006 0.00011 0.00000 0.00000 82 3PX 0.00000 0.00006 0.00005 0.00002 0.00000 83 3PY 0.00000 0.00001 0.00002 0.00001 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00001 -0.00011 -0.00011 -0.00038 0.00000 97 3PX 0.00002 -0.00040 -0.00002 -0.00035 0.00000 98 3PY 0.00000 -0.00010 0.00004 -0.00002 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00005 -0.00007 -0.00015 -0.00002 108 2PX 0.00000 -0.00006 -0.00002 -0.00018 -0.00003 109 2PY 0.00000 -0.00014 -0.00015 -0.00024 -0.00010 110 2PZ 0.00000 -0.00002 0.00002 -0.00007 0.00000 111 3S 0.00004 -0.00102 -0.00203 -0.00050 0.00014 112 3PX 0.00006 -0.00066 -0.00036 -0.00249 -0.00005 113 3PY 0.00009 -0.00166 -0.00152 0.00093 -0.00080 114 3PZ 0.00001 -0.00012 0.00027 -0.00012 -0.00037 115 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 116 4YY 0.00000 0.00001 0.00001 0.00004 0.00001 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00001 0.00002 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 120 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 121 9 H 1S 0.00000 -0.00019 -0.00003 -0.00044 -0.00019 122 2S 0.00021 -0.00336 -0.00061 -0.00576 -0.00344 123 10 H 1S -0.00191 0.03078 0.07367 0.00010 0.02456 124 2S -0.00106 0.01200 0.04721 0.00006 0.01667 125 11 H 1S 0.00000 -0.00029 -0.00004 -0.00072 -0.00007 126 2S 0.00029 -0.00420 -0.00032 -0.00979 -0.00079 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00014 0.00033 0.00009 -0.00013 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 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 0.00001 0.00001 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00010 0.00007 0.00036 0.00005 21 22 23 24 25 21 3S 0.23142 22 3PX 0.00000 0.07731 23 3PY 0.00000 0.00000 0.06294 24 3PZ 0.00000 0.00000 0.00000 0.11479 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00131 26 4YY -0.00265 0.00000 0.00000 0.00000 -0.00027 27 4ZZ -0.00460 0.00000 0.00000 0.00000 0.00011 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 -0.00067 -0.00140 0.00000 0.00001 32 2S 0.01069 0.00934 0.01473 0.00000 -0.00032 33 2PX 0.00658 0.00396 0.01874 -0.00001 -0.00054 34 2PY 0.02586 0.01329 0.00101 0.00001 0.00041 35 2PZ 0.00000 -0.00001 0.00001 0.03565 0.00000 36 3S -0.00135 0.00992 0.00632 0.00000 -0.00061 37 3PX 0.00031 0.01355 0.01456 -0.00001 -0.00071 38 3PY 0.01589 0.00799 0.00078 0.00001 0.00078 39 3PZ 0.00000 -0.00001 0.00001 0.05807 0.00000 40 4XX -0.00024 -0.00114 0.00058 0.00000 0.00004 41 4YY 0.00128 0.00126 -0.00062 0.00000 -0.00017 42 4ZZ -0.00119 -0.00016 -0.00081 0.00000 0.00001 43 4XY 0.00072 0.00007 0.00005 0.00000 0.00002 44 4XZ 0.00000 0.00000 0.00000 0.00044 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00078 0.00000 46 4 C 1S 0.00004 0.00009 0.00006 0.00001 0.00000 47 2S -0.00102 -0.00166 -0.00066 -0.00012 0.00001 48 2PX -0.00050 0.00093 -0.00249 -0.00012 0.00004 49 2PY -0.00203 -0.00152 -0.00036 0.00027 0.00001 50 2PZ 0.00014 -0.00080 -0.00005 -0.00037 0.00001 51 3S -0.00252 -0.00459 -0.00033 -0.00114 0.00028 52 3PX -0.00309 -0.00140 -0.00273 -0.00052 0.00033 53 3PY -0.00436 -0.00002 -0.00007 -0.00036 0.00009 54 3PZ 0.00162 -0.00212 0.00112 -0.00197 0.00007 55 4XX -0.00001 -0.00033 0.00029 0.00033 0.00000 56 4YY 0.00008 0.00026 -0.00001 -0.00011 0.00000 57 4ZZ 0.00002 0.00022 -0.00010 -0.00007 0.00000 58 4XY 0.00009 0.00012 0.00001 -0.00002 0.00000 59 4XZ -0.00003 0.00007 -0.00007 0.00004 0.00000 60 4YZ 0.00003 0.00005 0.00000 0.00002 0.00000 61 5 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 62 2S -0.00010 -0.00039 0.00004 0.00005 0.00000 63 2PX -0.00049 -0.00057 -0.00003 -0.00003 0.00000 64 2PY -0.00001 0.00021 0.00007 -0.00005 0.00000 65 2PZ 0.00009 -0.00022 0.00006 -0.00009 0.00000 66 3S -0.00085 -0.00269 0.00009 0.00059 -0.00001 67 3PX -0.00232 -0.00034 -0.00049 -0.00053 0.00000 68 3PY -0.00027 0.00091 0.00081 -0.00031 0.00001 69 3PZ 0.00059 -0.00110 0.00026 -0.00106 -0.00001 70 4XX -0.00002 0.00000 -0.00001 -0.00001 0.00000 71 4YY 0.00001 0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 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 0.00006 0.00006 0.00001 0.00000 0.00000 78 2PX 0.00011 0.00005 0.00002 0.00000 0.00000 79 2PY 0.00000 0.00002 0.00001 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00066 0.00072 0.00007 0.00000 -0.00001 82 3PX 0.00072 0.00027 0.00016 0.00000 0.00000 83 3PY 0.00007 0.00016 0.00009 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00013 0.00000 85 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.00001 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 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 92 2S -0.00011 -0.00028 -0.00021 0.00000 0.00000 93 2PX -0.00055 -0.00018 -0.00029 0.00000 0.00000 94 2PY 0.00007 0.00009 0.00004 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 96 3S -0.00087 -0.00059 -0.00160 0.00000 0.00002 97 3PX -0.00240 0.00054 -0.00021 0.00000 0.00003 98 3PY 0.00022 0.00093 0.00006 0.00000 0.00001 99 3PZ 0.00000 0.00000 0.00000 0.00041 0.00000 100 4XX -0.00002 -0.00002 -0.00003 0.00000 0.00000 101 4YY 0.00002 0.00002 0.00002 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00001 0.00001 0.00007 -0.00002 0.00000 107 2S -0.00048 -0.00048 -0.00180 0.00027 0.00000 108 2PX 0.00032 0.00024 -0.00064 0.00041 0.00000 109 2PY -0.00214 0.00025 -0.00337 -0.00080 0.00002 110 2PZ -0.00064 -0.00017 -0.00063 -0.00016 0.00000 111 3S -0.00252 -0.00436 -0.00309 0.00162 0.00008 112 3PX -0.00033 -0.00007 -0.00273 0.00112 -0.00001 113 3PY -0.00459 -0.00002 -0.00140 -0.00212 0.00026 114 3PZ -0.00114 -0.00036 -0.00052 -0.00197 -0.00011 115 4XX -0.00015 -0.00002 -0.00022 -0.00002 0.00000 116 4YY 0.00028 0.00009 0.00033 0.00007 0.00000 117 4ZZ 0.00002 0.00000 0.00007 -0.00001 0.00000 118 4XY 0.00003 0.00002 0.00002 0.00001 0.00000 119 4XZ 0.00003 0.00001 0.00005 0.00000 0.00000 120 4YZ 0.00005 0.00002 0.00008 0.00000 0.00000 121 9 H 1S -0.00405 -0.00024 -0.00166 -0.00214 0.00000 122 2S -0.01488 -0.00112 -0.00511 -0.00861 0.00008 123 10 H 1S 0.03389 0.03752 -0.00008 0.01118 0.00435 124 2S 0.01431 0.03358 -0.00008 0.01185 0.00490 125 11 H 1S -0.00368 0.00002 -0.00029 0.00004 -0.00001 126 2S -0.01160 0.00001 -0.00689 0.00000 -0.00043 127 12 H 1S 0.00010 0.00018 0.00004 -0.00014 0.00000 128 2S 0.00145 0.00201 0.00032 -0.00128 -0.00001 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00003 0.00013 -0.00004 -0.00005 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00008 -0.00001 0.00000 0.00002 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00008 0.00018 0.00008 0.00004 0.00000 135 16 H 1S 0.00009 0.00001 0.00022 0.00003 0.00000 136 2S 0.00144 0.00035 0.00276 0.00014 -0.00001 26 27 28 29 30 26 4YY 0.00152 27 4ZZ -0.00001 0.00075 28 4XY 0.00000 0.00000 0.00072 29 4XZ 0.00000 0.00000 0.00000 0.00091 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00085 31 3 C 1S -0.00012 0.00000 -0.00020 0.00000 0.00000 32 2S 0.00137 -0.00057 0.00183 0.00000 0.00000 33 2PX 0.00244 -0.00039 -0.00002 0.00000 0.00000 34 2PY -0.00179 -0.00085 0.00217 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00076 0.00185 36 3S 0.00170 -0.00119 0.00067 0.00000 0.00000 37 3PX 0.00140 -0.00045 0.00004 0.00000 0.00000 38 3PY -0.00139 -0.00052 0.00007 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00033 0.00089 40 4XX -0.00013 0.00001 -0.00001 0.00000 0.00000 41 4YY 0.00009 -0.00001 -0.00002 0.00000 0.00000 42 4ZZ -0.00001 0.00003 -0.00004 0.00000 0.00000 43 4XY -0.00013 -0.00004 0.00004 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 45 4YZ 0.00000 0.00000 0.00000 -0.00003 -0.00003 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 -0.00002 0.00000 0.00002 0.00002 0.00001 49 2PY 0.00000 0.00000 0.00001 0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00015 0.00002 0.00003 0.00005 0.00003 52 3PX -0.00022 0.00007 0.00002 0.00008 0.00005 53 3PY -0.00002 0.00000 0.00002 0.00002 0.00001 54 3PZ -0.00002 -0.00001 0.00001 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 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 0.00000 -0.00001 0.00000 0.00000 67 3PX 0.00001 0.00001 -0.00001 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00001 0.00000 -0.00001 0.00000 0.00000 97 3PX -0.00003 0.00000 -0.00003 0.00000 0.00000 98 3PY -0.00001 0.00000 0.00001 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00001 0.00000 0.00000 108 2PX 0.00004 0.00000 0.00001 0.00000 -0.00001 109 2PY -0.00002 0.00001 0.00004 0.00001 0.00001 110 2PZ 0.00003 0.00000 0.00000 0.00000 0.00000 111 3S -0.00001 0.00002 0.00009 0.00003 -0.00003 112 3PX 0.00029 -0.00010 0.00001 0.00000 -0.00007 113 3PY -0.00033 0.00022 0.00012 0.00005 0.00007 114 3PZ 0.00033 -0.00007 -0.00002 0.00002 0.00004 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00001 0.00001 0.00003 0.00002 0.00003 122 2S -0.00010 0.00014 0.00015 0.00008 0.00007 123 10 H 1S -0.00124 -0.00021 0.00003 0.00303 -0.00001 124 2S -0.00347 0.00059 0.00001 0.00059 -0.00001 125 11 H 1S 0.00017 0.00000 -0.00001 0.00000 0.00004 126 2S 0.00094 0.00018 -0.00007 0.00001 0.00016 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 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 31 32 33 34 35 31 3 C 1S 2.05281 32 2S -0.01408 0.33011 33 2PX 0.00000 0.00000 0.39129 34 2PY 0.00000 0.00000 0.00000 0.41591 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.35750 36 3S -0.02988 0.20940 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.08992 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.08187 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10821 40 4XX -0.00124 -0.00440 0.00000 0.00000 0.00000 41 4YY -0.00147 -0.00034 0.00000 0.00000 0.00000 42 4ZZ -0.00110 -0.00762 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 -0.00030 -0.00129 -0.00003 -0.00049 47 2S -0.00030 0.00755 0.02328 0.00062 0.00891 48 2PX -0.00126 0.02283 0.03847 0.00173 0.02442 49 2PY -0.00006 0.00107 0.00254 0.00032 0.00130 50 2PZ -0.00049 0.00891 0.02522 0.00051 0.00027 51 3S -0.00037 0.00876 0.02417 -0.00070 0.01014 52 3PX -0.00056 0.01046 0.00592 0.00151 0.01123 53 3PY -0.00013 0.00153 0.00023 0.00281 0.00059 54 3PZ -0.00047 0.00631 0.00848 -0.00013 -0.00065 55 4XX -0.00009 0.00166 -0.00058 0.00017 0.00188 56 4YY 0.00000 -0.00039 -0.00067 0.00002 -0.00031 57 4ZZ 0.00000 -0.00002 0.00029 0.00001 -0.00023 58 4XY -0.00001 0.00017 0.00026 0.00083 0.00015 59 4XZ -0.00009 0.00129 0.00166 0.00012 -0.00006 60 4YZ 0.00000 0.00000 0.00008 0.00037 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00005 -0.00021 -0.00001 -0.00002 63 2PX 0.00000 -0.00019 -0.00052 -0.00002 -0.00012 64 2PY 0.00000 -0.00001 -0.00004 0.00000 0.00000 65 2PZ 0.00000 -0.00002 -0.00006 0.00001 0.00000 66 3S 0.00004 -0.00102 -0.00186 -0.00067 0.00014 67 3PX 0.00013 -0.00225 -0.00135 -0.00077 -0.00091 68 3PY 0.00001 -0.00008 -0.00120 -0.00011 0.00006 69 3PZ 0.00001 -0.00012 0.00003 0.00011 -0.00037 70 4XX 0.00000 0.00002 0.00008 0.00000 0.00002 71 4YY 0.00000 0.00000 -0.00001 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 0.00001 0.00003 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 -0.00001 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00001 -0.00011 -0.00055 0.00007 0.00000 82 3PX 0.00001 -0.00028 -0.00018 0.00009 0.00000 83 3PY 0.00001 -0.00021 -0.00029 0.00004 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00006 0.00001 0.00010 0.00000 97 3PX 0.00000 0.00003 -0.00001 0.00007 0.00000 98 3PY 0.00000 0.00004 0.00005 -0.00002 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 -0.00010 -0.00001 -0.00049 0.00009 112 3PX 0.00000 0.00004 0.00007 -0.00003 0.00006 113 3PY 0.00002 -0.00039 0.00021 -0.00057 -0.00022 114 3PZ 0.00000 0.00005 -0.00005 -0.00003 -0.00009 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00014 -0.00003 0.00045 -0.00013 123 10 H 1S 0.00000 -0.00029 -0.00051 -0.00025 -0.00007 124 2S 0.00029 -0.00420 -0.00730 -0.00282 -0.00078 125 11 H 1S -0.00191 0.03077 0.01194 0.06178 0.02461 126 2S -0.00106 0.01199 0.00762 0.03964 0.01670 127 12 H 1S 0.00000 -0.00019 -0.00030 -0.00017 -0.00019 128 2S 0.00021 -0.00335 -0.00376 -0.00262 -0.00343 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00010 0.00043 0.00000 0.00005 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00001 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 36 37 38 39 40 36 3S 0.23134 37 3PX 0.00000 0.08038 38 3PY 0.00000 0.00000 0.05971 39 3PZ 0.00000 0.00000 0.00000 0.11490 40 4XX -0.00267 0.00000 0.00000 0.00000 0.00128 41 4YY 0.00002 0.00000 0.00000 0.00000 -0.00019 42 4ZZ -0.00460 0.00000 0.00000 0.00000 0.00006 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 -0.00037 -0.00077 0.00008 -0.00047 -0.00009 47 2S 0.00875 0.01268 -0.00068 0.00631 0.00171 48 2PX 0.02111 0.00592 0.00150 0.00762 -0.00041 49 2PY 0.00234 0.00022 0.00281 0.00071 0.00018 50 2PZ 0.01016 0.01162 0.00024 -0.00066 0.00185 51 3S 0.00223 0.01228 -0.00180 0.00630 0.00237 52 3PX 0.00793 -0.00031 0.00105 0.00535 -0.00012 53 3PY 0.00252 -0.00039 0.00369 0.00028 -0.00011 54 3PZ 0.00634 0.00556 0.00012 -0.00220 0.00151 55 4XX 0.00250 -0.00072 0.00027 0.00185 0.00006 56 4YY -0.00164 -0.00077 -0.00007 -0.00069 -0.00005 57 4ZZ 0.00009 0.00092 -0.00002 -0.00070 -0.00009 58 4XY 0.00007 0.00003 0.00027 0.00000 -0.00001 59 4XZ 0.00062 0.00017 0.00001 0.00014 -0.00007 60 4YZ -0.00003 0.00002 0.00018 0.00002 0.00000 61 5 C 1S 0.00001 0.00009 0.00000 -0.00002 0.00000 62 2S -0.00048 -0.00228 0.00000 0.00027 0.00001 63 2PX -0.00215 -0.00447 0.00075 -0.00061 0.00004 64 2PY 0.00032 0.00035 -0.00014 0.00022 0.00002 65 2PZ -0.00064 -0.00081 0.00000 -0.00016 0.00003 66 3S -0.00252 -0.00620 -0.00126 0.00163 0.00013 67 3PX -0.00525 -0.00363 0.00021 -0.00161 0.00001 68 3PY 0.00032 -0.00099 0.00019 0.00060 0.00013 69 3PZ -0.00113 -0.00079 -0.00008 -0.00198 0.00029 70 4XX 0.00029 0.00044 0.00001 0.00007 0.00000 71 4YY -0.00009 -0.00016 0.00000 -0.00001 0.00000 72 4ZZ 0.00002 0.00008 -0.00001 -0.00001 0.00000 73 4XY -0.00004 -0.00005 -0.00002 -0.00001 0.00000 74 4XZ 0.00007 0.00014 0.00000 -0.00001 0.00000 75 4YZ 0.00001 0.00001 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 77 2S -0.00011 -0.00040 -0.00010 0.00000 0.00000 78 2PX -0.00011 -0.00002 0.00004 0.00000 0.00000 79 2PY -0.00038 -0.00035 -0.00002 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 81 3S -0.00087 -0.00240 0.00022 0.00000 -0.00002 82 3PX -0.00059 0.00054 0.00093 0.00000 -0.00002 83 3PY -0.00160 -0.00021 0.00006 0.00000 -0.00003 84 3PZ 0.00000 0.00000 0.00000 0.00041 0.00000 85 4XX 0.00002 0.00003 0.00001 0.00000 0.00000 86 4YY -0.00001 -0.00003 -0.00001 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY -0.00001 -0.00003 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00006 0.00003 0.00004 0.00000 0.00000 93 2PX 0.00001 -0.00001 0.00005 0.00000 0.00000 94 2PY 0.00010 0.00007 -0.00002 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00067 0.00033 0.00046 0.00000 0.00000 97 3PX 0.00033 -0.00003 0.00048 0.00000 -0.00001 98 3PY 0.00046 0.00048 -0.00025 0.00000 -0.00001 99 3PZ 0.00000 0.00000 0.00000 0.00013 0.00000 100 4XX 0.00000 -0.00001 -0.00001 0.00000 0.00000 101 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY -0.00001 0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 107 2S -0.00010 -0.00006 -0.00029 0.00005 0.00000 108 2PX -0.00002 0.00009 -0.00016 0.00005 0.00000 109 2PY -0.00047 0.00008 -0.00033 -0.00013 0.00000 110 2PZ 0.00009 -0.00007 -0.00010 -0.00009 0.00000 111 3S -0.00085 -0.00027 -0.00232 0.00059 0.00001 112 3PX 0.00009 0.00081 -0.00049 0.00026 0.00000 113 3PY -0.00269 0.00091 -0.00034 -0.00110 0.00001 114 3PZ 0.00059 -0.00031 -0.00053 -0.00106 0.00000 115 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 116 4YY -0.00001 0.00001 0.00000 -0.00001 0.00000 117 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 118 4XY -0.00001 0.00000 -0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00010 -0.00002 0.00024 -0.00014 0.00000 122 2S 0.00145 -0.00032 0.00266 -0.00129 0.00000 123 10 H 1S -0.00368 -0.00026 -0.00001 0.00004 0.00012 124 2S -0.01160 -0.00556 -0.00133 0.00001 0.00091 125 11 H 1S 0.03388 0.00487 0.03255 0.01120 -0.00102 126 2S 0.01425 0.00432 0.02919 0.01186 -0.00200 127 12 H 1S -0.00405 -0.00104 -0.00087 -0.00214 -0.00001 128 2S -0.01487 -0.00291 -0.00334 -0.00861 -0.00040 129 13 H 1S 0.00009 0.00024 0.00000 0.00003 0.00000 130 2S 0.00144 0.00312 -0.00001 0.00014 -0.00001 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00007 0.00018 0.00008 0.00004 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00008 0.00001 -0.00002 0.00002 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00003 0.00003 0.00006 -0.00005 0.00000 41 42 43 44 45 41 4YY 0.00107 42 4ZZ 0.00004 0.00075 43 4XY 0.00000 0.00000 0.00104 44 4XZ 0.00000 0.00000 0.00000 0.00073 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00103 46 4 C 1S 0.00000 0.00000 -0.00001 -0.00009 -0.00001 47 2S -0.00041 -0.00002 0.00014 0.00120 0.00009 48 2PX -0.00073 0.00028 0.00011 0.00153 0.00020 49 2PY 0.00003 0.00002 0.00084 0.00016 0.00033 50 2PZ -0.00030 -0.00023 0.00017 -0.00007 0.00000 51 3S -0.00154 0.00009 0.00010 0.00052 0.00007 52 3PX -0.00115 0.00083 -0.00001 0.00015 0.00003 53 3PY -0.00006 0.00008 0.00047 0.00004 0.00015 54 3PZ -0.00043 -0.00069 0.00009 0.00016 -0.00001 55 4XX -0.00003 -0.00009 0.00000 -0.00006 -0.00004 56 4YY 0.00002 0.00001 0.00000 0.00000 0.00000 57 4ZZ 0.00002 0.00000 -0.00001 0.00000 0.00000 58 4XY 0.00000 -0.00001 -0.00007 0.00000 -0.00004 59 4XZ 0.00000 0.00000 -0.00002 0.00006 0.00000 60 4YZ 0.00000 0.00000 -0.00006 0.00000 -0.00001 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 0.00002 0.00002 0.00001 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 66 3S -0.00001 0.00002 0.00004 -0.00001 0.00001 67 3PX 0.00004 0.00017 0.00010 0.00008 0.00002 68 3PY 0.00000 -0.00006 0.00006 -0.00004 -0.00001 69 3PZ -0.00004 -0.00007 -0.00005 0.00006 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00002 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00002 0.00000 0.00001 0.00000 0.00000 83 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00001 0.00000 -0.00001 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00002 0.00000 0.00000 0.00000 0.00000 112 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00001 0.00001 0.00000 0.00000 114 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 123 10 H 1S -0.00003 0.00000 0.00006 0.00002 0.00002 124 2S -0.00057 0.00018 0.00010 0.00010 0.00007 125 11 H 1S 0.00249 -0.00021 0.00166 0.00032 0.00270 126 2S 0.00304 0.00059 0.00040 0.00004 0.00054 127 12 H 1S 0.00002 0.00001 0.00004 0.00001 0.00004 128 2S 0.00039 0.00014 0.00013 -0.00001 0.00015 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 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 46 47 48 49 50 46 4 C 1S 2.05281 47 2S -0.01408 0.33010 48 2PX 0.00000 0.00000 0.40501 49 2PY 0.00000 0.00000 0.00000 0.40219 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.35748 51 3S -0.02989 0.20942 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.08085 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09101 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10818 55 4XX -0.00127 -0.00339 0.00000 0.00000 0.00000 56 4YY -0.00143 -0.00135 0.00000 0.00000 0.00000 57 4ZZ -0.00110 -0.00763 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 -0.00080 -0.00244 -0.00129 0.00000 62 2S -0.00080 0.01458 0.03251 0.01695 0.00000 63 2PX -0.00266 0.03512 0.03257 0.04443 0.00002 64 2PY -0.00107 0.01433 0.04061 0.00025 -0.00002 65 2PZ 0.00000 0.00000 0.00002 -0.00002 0.02424 66 3S -0.00029 0.01069 0.01853 0.01392 0.00000 67 3PX -0.00143 0.01816 0.00117 0.01294 0.00001 68 3PY -0.00064 0.00589 0.01841 0.00443 -0.00001 69 3PZ 0.00000 0.00000 0.00001 -0.00001 0.03567 70 4XX -0.00010 0.00120 -0.00131 0.00242 0.00000 71 4YY 0.00000 -0.00021 0.00034 -0.00067 0.00000 72 4ZZ 0.00000 -0.00057 -0.00084 -0.00039 0.00000 73 4XY -0.00021 0.00188 0.00188 0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00171 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00005 -0.00006 -0.00014 -0.00002 78 2PX 0.00000 -0.00007 -0.00002 -0.00015 0.00002 79 2PY 0.00000 -0.00015 -0.00018 -0.00024 -0.00007 80 2PZ 0.00000 -0.00002 -0.00003 -0.00010 0.00000 81 3S 0.00001 -0.00048 0.00032 -0.00214 -0.00064 82 3PX 0.00001 -0.00048 0.00024 0.00025 -0.00017 83 3PY 0.00007 -0.00180 -0.00064 -0.00337 -0.00063 84 3PZ -0.00002 0.00027 0.00041 -0.00080 -0.00016 85 4XX 0.00000 0.00000 0.00000 0.00002 0.00000 86 4YY 0.00000 0.00000 0.00004 -0.00002 0.00003 87 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 88 4XY 0.00000 0.00001 0.00001 0.00004 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 90 4YZ 0.00000 0.00000 -0.00001 0.00001 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 -0.00010 -0.00002 -0.00047 0.00009 97 3PX 0.00000 -0.00006 0.00009 0.00008 -0.00007 98 3PY 0.00001 -0.00029 -0.00016 -0.00033 -0.00010 99 3PZ 0.00000 0.00005 0.00005 -0.00013 -0.00009 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00006 0.00000 0.00011 0.00000 112 3PX 0.00000 0.00001 0.00001 0.00002 0.00000 113 3PY 0.00000 0.00006 0.00002 0.00005 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00001 0.00001 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00010 0.00036 0.00007 0.00005 125 11 H 1S 0.00000 -0.00019 -0.00044 -0.00003 -0.00019 126 2S 0.00021 -0.00336 -0.00576 -0.00061 -0.00344 127 12 H 1S -0.00191 0.03078 0.00010 0.07367 0.02456 128 2S -0.00106 0.01200 0.00006 0.04721 0.01667 129 13 H 1S 0.00000 -0.00029 -0.00072 -0.00004 -0.00007 130 2S 0.00029 -0.00420 -0.00979 -0.00032 -0.00079 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00014 0.00009 0.00033 -0.00013 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 51 52 53 54 55 51 3S 0.23143 52 3PX 0.00000 0.06294 53 3PY 0.00000 0.00000 0.07731 54 3PZ 0.00000 0.00000 0.00000 0.11479 55 4XX -0.00265 0.00000 0.00000 0.00000 0.00152 56 4YY 0.00000 0.00000 0.00000 0.00000 -0.00027 57 4ZZ -0.00460 0.00000 0.00000 0.00000 -0.00001 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00029 -0.00140 -0.00067 0.00000 -0.00012 62 2S 0.01069 0.01473 0.00934 0.00000 0.00137 63 2PX 0.02586 0.00101 0.01329 0.00001 -0.00179 64 2PY 0.00658 0.01874 0.00396 -0.00001 0.00244 65 2PZ 0.00000 0.00001 -0.00001 0.03565 0.00000 66 3S -0.00135 0.00632 0.00992 0.00000 0.00170 67 3PX 0.01589 0.00078 0.00799 0.00001 -0.00139 68 3PY 0.00031 0.01456 0.01355 -0.00001 0.00140 69 3PZ 0.00000 0.00001 -0.00001 0.05807 0.00000 70 4XX 0.00128 -0.00062 0.00126 0.00000 0.00009 71 4YY -0.00024 0.00058 -0.00114 0.00000 -0.00013 72 4ZZ -0.00119 -0.00081 -0.00016 0.00000 -0.00001 73 4XY 0.00072 0.00005 0.00007 0.00000 -0.00013 74 4XZ 0.00000 0.00000 0.00000 0.00078 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00044 0.00000 76 6 C 1S 0.00004 0.00006 0.00009 0.00001 0.00000 77 2S -0.00102 -0.00066 -0.00166 -0.00012 0.00000 78 2PX -0.00203 -0.00036 -0.00152 0.00027 0.00000 79 2PY -0.00050 -0.00249 0.00093 -0.00012 -0.00002 80 2PZ 0.00014 -0.00005 -0.00080 -0.00037 0.00000 81 3S -0.00252 -0.00033 -0.00459 -0.00114 -0.00015 82 3PX -0.00436 -0.00007 -0.00002 -0.00036 -0.00002 83 3PY -0.00309 -0.00273 -0.00140 -0.00052 -0.00022 84 3PZ 0.00162 0.00112 -0.00212 -0.00197 -0.00002 85 4XX 0.00008 -0.00001 0.00026 -0.00011 0.00000 86 4YY -0.00001 0.00029 -0.00033 0.00033 0.00000 87 4ZZ 0.00002 -0.00010 0.00022 -0.00007 0.00000 88 4XY 0.00009 0.00001 0.00012 -0.00002 0.00000 89 4XZ 0.00003 0.00000 0.00005 0.00002 0.00000 90 4YZ -0.00003 -0.00007 0.00007 0.00004 0.00000 91 7 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000 92 2S -0.00010 0.00004 -0.00039 0.00005 0.00000 93 2PX -0.00001 0.00007 0.00021 -0.00005 0.00000 94 2PY -0.00049 -0.00003 -0.00057 -0.00003 0.00000 95 2PZ 0.00009 0.00006 -0.00022 -0.00009 0.00000 96 3S -0.00085 0.00009 -0.00269 0.00059 0.00001 97 3PX -0.00027 0.00081 0.00091 -0.00031 0.00000 98 3PY -0.00232 -0.00049 -0.00034 -0.00053 0.00001 99 3PZ 0.00059 0.00026 -0.00110 -0.00106 0.00000 100 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 101 4YY -0.00002 -0.00001 0.00000 -0.00001 0.00000 102 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00006 0.00001 0.00006 0.00000 0.00000 108 2PX 0.00000 0.00001 0.00002 0.00000 0.00000 109 2PY 0.00011 0.00002 0.00005 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00066 0.00007 0.00072 0.00000 0.00000 112 3PX 0.00007 0.00009 0.00016 0.00000 0.00000 113 3PY 0.00072 0.00016 0.00027 0.00000 -0.00001 114 3PZ 0.00000 0.00000 0.00000 0.00013 0.00000 115 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 116 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00008 0.00008 0.00018 0.00004 0.00000 123 10 H 1S 0.00009 0.00022 0.00001 0.00003 0.00000 124 2S 0.00144 0.00276 0.00035 0.00014 0.00000 125 11 H 1S -0.00405 -0.00166 -0.00024 -0.00214 0.00001 126 2S -0.01488 -0.00511 -0.00112 -0.00861 -0.00010 127 12 H 1S 0.03389 -0.00008 0.03752 0.01118 -0.00124 128 2S 0.01431 -0.00008 0.03358 0.01185 -0.00347 129 13 H 1S -0.00368 -0.00029 0.00002 0.00004 0.00017 130 2S -0.01160 -0.00689 0.00001 0.00000 0.00094 131 14 H 1S 0.00010 0.00004 0.00018 -0.00014 0.00000 132 2S 0.00145 0.00032 0.00201 -0.00128 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00003 -0.00004 0.00013 -0.00005 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00008 0.00000 -0.00001 0.00002 0.00000 56 57 58 59 60 56 4YY 0.00131 57 4ZZ 0.00011 0.00075 58 4XY 0.00000 0.00000 0.00072 59 4XZ 0.00000 0.00000 0.00000 0.00085 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00091 61 5 C 1S 0.00001 0.00000 -0.00020 0.00000 0.00000 62 2S -0.00032 -0.00057 0.00183 0.00000 0.00000 63 2PX 0.00041 -0.00085 0.00217 0.00000 0.00000 64 2PY -0.00054 -0.00039 -0.00002 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00185 0.00076 66 3S -0.00061 -0.00119 0.00067 0.00000 0.00000 67 3PX 0.00078 -0.00052 0.00007 0.00000 0.00000 68 3PY -0.00071 -0.00045 0.00004 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00089 0.00033 70 4XX -0.00017 -0.00001 -0.00002 0.00000 0.00000 71 4YY 0.00004 0.00001 -0.00001 0.00000 0.00000 72 4ZZ 0.00001 0.00003 -0.00004 0.00000 0.00000 73 4XY 0.00002 -0.00004 0.00004 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00003 75 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 79 2PY 0.00004 0.00000 0.00002 0.00001 0.00002 80 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 81 3S 0.00028 0.00002 0.00003 0.00003 0.00005 82 3PX 0.00009 0.00000 0.00002 0.00001 0.00002 83 3PY 0.00033 0.00007 0.00002 0.00005 0.00008 84 3PZ 0.00007 -0.00001 0.00001 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00001 0.00000 -0.00001 0.00000 0.00000 97 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00001 -0.00001 0.00000 0.00000 99 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00001 0.00000 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S -0.00001 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00001 0.00003 0.00003 0.00002 126 2S 0.00008 0.00014 0.00015 0.00007 0.00008 127 12 H 1S 0.00435 -0.00021 0.00003 -0.00001 0.00303 128 2S 0.00490 0.00059 0.00001 -0.00001 0.00059 129 13 H 1S -0.00001 0.00000 -0.00001 0.00004 0.00000 130 2S -0.00043 0.00018 -0.00007 0.00016 0.00001 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 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 61 62 63 64 65 61 5 C 1S 2.05281 62 2S -0.01408 0.33011 63 2PX 0.00000 0.00000 0.41591 64 2PY 0.00000 0.00000 0.00000 0.39129 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.35750 66 3S -0.02988 0.20940 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.08187 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.08992 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10822 70 4XX -0.00147 -0.00034 0.00000 0.00000 0.00000 71 4YY -0.00124 -0.00440 0.00000 0.00000 0.00000 72 4ZZ -0.00110 -0.00762 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 -0.00030 -0.00003 -0.00129 -0.00049 77 2S -0.00030 0.00755 0.00062 0.02328 0.00891 78 2PX -0.00006 0.00107 0.00032 0.00254 0.00130 79 2PY -0.00126 0.02283 0.00173 0.03847 0.02442 80 2PZ -0.00049 0.00891 0.00051 0.02522 0.00027 81 3S -0.00037 0.00876 -0.00070 0.02417 0.01014 82 3PX -0.00013 0.00153 0.00281 0.00023 0.00059 83 3PY -0.00056 0.01046 0.00151 0.00592 0.01123 84 3PZ -0.00047 0.00631 -0.00013 0.00848 -0.00065 85 4XX 0.00000 -0.00039 0.00002 -0.00067 -0.00031 86 4YY -0.00009 0.00166 0.00017 -0.00058 0.00188 87 4ZZ 0.00000 -0.00002 0.00001 0.00029 -0.00023 88 4XY -0.00001 0.00017 0.00083 0.00026 0.00015 89 4XZ 0.00000 0.00000 0.00037 0.00008 0.00000 90 4YZ -0.00009 0.00129 0.00012 0.00166 -0.00006 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00005 -0.00001 -0.00021 -0.00002 93 2PX 0.00000 -0.00001 0.00000 -0.00004 0.00000 94 2PY 0.00000 -0.00019 -0.00002 -0.00052 -0.00012 95 2PZ 0.00000 -0.00002 0.00001 -0.00006 0.00000 96 3S 0.00004 -0.00102 -0.00067 -0.00186 0.00014 97 3PX 0.00001 -0.00008 -0.00011 -0.00120 0.00006 98 3PY 0.00013 -0.00225 -0.00077 -0.00135 -0.00091 99 3PZ 0.00001 -0.00012 0.00011 0.00003 -0.00037 100 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 101 4YY 0.00000 0.00002 0.00000 0.00008 0.00002 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00001 0.00000 0.00003 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00001 -0.00011 0.00007 -0.00055 0.00000 112 3PX 0.00001 -0.00021 0.00004 -0.00029 0.00000 113 3PY 0.00001 -0.00028 0.00009 -0.00018 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00014 0.00045 -0.00003 -0.00013 127 12 H 1S 0.00000 -0.00029 -0.00025 -0.00051 -0.00007 128 2S 0.00029 -0.00420 -0.00282 -0.00730 -0.00078 129 13 H 1S -0.00191 0.03077 0.06178 0.01194 0.02461 130 2S -0.00106 0.01199 0.03964 0.00762 0.01670 131 14 H 1S 0.00000 -0.00019 -0.00017 -0.00030 -0.00019 132 2S 0.00021 -0.00335 -0.00262 -0.00376 -0.00343 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00010 0.00000 0.00043 0.00005 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00001 0.00000 66 67 68 69 70 66 3S 0.23134 67 3PX 0.00000 0.05971 68 3PY 0.00000 0.00000 0.08038 69 3PZ 0.00000 0.00000 0.00000 0.11490 70 4XX 0.00002 0.00000 0.00000 0.00000 0.00107 71 4YY -0.00267 0.00000 0.00000 0.00000 -0.00019 72 4ZZ -0.00460 0.00000 0.00000 0.00000 0.00004 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 -0.00037 0.00008 -0.00077 -0.00047 0.00000 77 2S 0.00875 -0.00068 0.01268 0.00631 -0.00041 78 2PX 0.00234 0.00281 0.00022 0.00071 0.00003 79 2PY 0.02111 0.00150 0.00592 0.00762 -0.00073 80 2PZ 0.01016 0.00024 0.01162 -0.00066 -0.00030 81 3S 0.00223 -0.00180 0.01228 0.00630 -0.00154 82 3PX 0.00252 0.00369 -0.00039 0.00028 -0.00006 83 3PY 0.00793 0.00105 -0.00031 0.00535 -0.00115 84 3PZ 0.00634 0.00012 0.00556 -0.00220 -0.00043 85 4XX -0.00164 -0.00007 -0.00077 -0.00069 0.00002 86 4YY 0.00250 0.00027 -0.00072 0.00185 -0.00003 87 4ZZ 0.00009 -0.00002 0.00092 -0.00070 0.00002 88 4XY 0.00007 0.00027 0.00003 0.00000 0.00000 89 4XZ -0.00003 0.00018 0.00002 0.00002 0.00000 90 4YZ 0.00062 0.00001 0.00017 0.00014 0.00000 91 7 C 1S 0.00001 0.00000 0.00009 -0.00002 0.00000 92 2S -0.00048 0.00000 -0.00228 0.00027 0.00000 93 2PX 0.00032 -0.00014 0.00035 0.00022 0.00000 94 2PY -0.00215 0.00075 -0.00447 -0.00061 0.00000 95 2PZ -0.00064 0.00000 -0.00081 -0.00016 0.00000 96 3S -0.00252 -0.00126 -0.00620 0.00163 -0.00001 97 3PX 0.00032 0.00019 -0.00099 0.00060 0.00000 98 3PY -0.00525 0.00021 -0.00363 -0.00161 0.00004 99 3PZ -0.00113 -0.00008 -0.00079 -0.00198 -0.00004 100 4XX -0.00009 0.00000 -0.00016 -0.00001 0.00000 101 4YY 0.00029 0.00001 0.00044 0.00007 0.00000 102 4ZZ 0.00002 -0.00001 0.00008 -0.00001 0.00000 103 4XY -0.00004 -0.00002 -0.00005 -0.00001 0.00000 104 4XZ 0.00001 0.00000 0.00001 0.00000 0.00000 105 4YZ 0.00007 0.00000 0.00014 -0.00001 0.00000 106 8 C 1S 0.00001 0.00000 0.00002 0.00000 0.00000 107 2S -0.00011 -0.00010 -0.00040 0.00000 0.00000 108 2PX -0.00038 -0.00002 -0.00035 0.00000 0.00000 109 2PY -0.00011 0.00004 -0.00002 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 111 3S -0.00087 0.00022 -0.00240 0.00000 0.00002 112 3PX -0.00160 0.00006 -0.00021 0.00000 0.00002 113 3PY -0.00059 0.00093 0.00054 0.00000 0.00002 114 3PZ 0.00000 0.00000 0.00000 0.00041 0.00000 115 4XX -0.00001 -0.00001 -0.00003 0.00000 0.00000 116 4YY 0.00002 0.00001 0.00003 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY -0.00001 0.00001 -0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00008 -0.00002 0.00001 0.00002 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00003 0.00006 0.00003 -0.00005 0.00000 125 11 H 1S 0.00010 0.00024 -0.00002 -0.00014 0.00000 126 2S 0.00145 0.00266 -0.00032 -0.00129 -0.00001 127 12 H 1S -0.00368 -0.00001 -0.00026 0.00004 -0.00003 128 2S -0.01160 -0.00133 -0.00556 0.00001 -0.00057 129 13 H 1S 0.03388 0.03255 0.00487 0.01120 0.00249 130 2S 0.01425 0.02919 0.00432 0.01186 0.00304 131 14 H 1S -0.00405 -0.00087 -0.00104 -0.00214 0.00002 132 2S -0.01487 -0.00334 -0.00291 -0.00861 0.00039 133 15 H 1S 0.00009 0.00000 0.00024 0.00003 0.00000 134 2S 0.00144 -0.00001 0.00312 0.00014 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00007 0.00008 0.00018 0.00004 0.00000 71 72 73 74 75 71 4YY 0.00128 72 4ZZ 0.00006 0.00075 73 4XY 0.00000 0.00000 0.00104 74 4XZ 0.00000 0.00000 0.00000 0.00103 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00073 76 6 C 1S -0.00009 0.00000 -0.00001 -0.00001 -0.00009 77 2S 0.00171 -0.00002 0.00014 0.00009 0.00120 78 2PX 0.00018 0.00002 0.00084 0.00033 0.00016 79 2PY -0.00041 0.00028 0.00011 0.00020 0.00153 80 2PZ 0.00185 -0.00023 0.00017 0.00000 -0.00007 81 3S 0.00237 0.00009 0.00010 0.00007 0.00052 82 3PX -0.00011 0.00008 0.00047 0.00015 0.00004 83 3PY -0.00012 0.00083 -0.00001 0.00003 0.00015 84 3PZ 0.00151 -0.00069 0.00009 -0.00001 0.00016 85 4XX -0.00005 0.00001 0.00000 0.00000 0.00000 86 4YY 0.00006 -0.00009 0.00000 -0.00004 -0.00006 87 4ZZ -0.00009 0.00000 -0.00001 0.00000 0.00000 88 4XY -0.00001 -0.00001 -0.00007 -0.00004 0.00000 89 4XZ 0.00000 0.00000 -0.00006 -0.00001 0.00000 90 4YZ -0.00007 0.00000 -0.00002 0.00000 0.00006 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00004 0.00000 0.00002 0.00001 0.00002 95 2PZ 0.00003 0.00000 -0.00001 0.00000 0.00000 96 3S 0.00013 0.00002 0.00004 0.00001 -0.00001 97 3PX 0.00013 -0.00006 0.00006 -0.00001 -0.00004 98 3PY 0.00001 0.00017 0.00010 0.00002 0.00008 99 3PZ 0.00029 -0.00007 -0.00005 0.00000 0.00006 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00002 0.00000 0.00000 0.00000 0.00000 112 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 113 3PY -0.00002 0.00000 0.00001 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 127 12 H 1S 0.00012 0.00000 0.00006 0.00002 0.00002 128 2S 0.00091 0.00018 0.00010 0.00007 0.00010 129 13 H 1S -0.00102 -0.00021 0.00166 0.00270 0.00032 130 2S -0.00200 0.00059 0.00040 0.00054 0.00004 131 14 H 1S -0.00001 0.00001 0.00004 0.00004 0.00001 132 2S -0.00040 0.00014 0.00013 0.00015 -0.00001 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00001 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 76 77 78 79 80 76 6 C 1S 2.05281 77 2S -0.01408 0.33010 78 2PX 0.00000 0.00000 0.40219 79 2PY 0.00000 0.00000 0.00000 0.40501 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.35748 81 3S -0.02989 0.20942 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.09101 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.08085 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.10818 85 4XX -0.00143 -0.00135 0.00000 0.00000 0.00000 86 4YY -0.00127 -0.00339 0.00000 0.00000 0.00000 87 4ZZ -0.00110 -0.00763 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 C 1S 0.00000 -0.00080 -0.00129 -0.00244 0.00000 92 2S -0.00080 0.01458 0.01695 0.03251 0.00000 93 2PX -0.00107 0.01433 0.00025 0.04061 -0.00002 94 2PY -0.00266 0.03512 0.04443 0.03256 0.00002 95 2PZ 0.00000 0.00000 -0.00002 0.00002 0.02424 96 3S -0.00029 0.01069 0.01392 0.01853 0.00000 97 3PX -0.00064 0.00589 0.00443 0.01841 -0.00001 98 3PY -0.00143 0.01816 0.01294 0.00117 0.00001 99 3PZ 0.00000 0.00000 -0.00001 0.00001 0.03567 100 4XX 0.00000 -0.00021 -0.00067 0.00034 0.00000 101 4YY -0.00010 0.00120 0.00242 -0.00131 0.00000 102 4ZZ 0.00000 -0.00057 -0.00039 -0.00084 0.00000 103 4XY -0.00021 0.00188 0.00001 0.00188 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00089 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00171 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00005 -0.00014 -0.00006 -0.00002 108 2PX 0.00000 -0.00015 -0.00024 -0.00018 -0.00007 109 2PY 0.00000 -0.00007 -0.00015 -0.00002 0.00002 110 2PZ 0.00000 -0.00002 -0.00010 -0.00003 0.00000 111 3S 0.00001 -0.00048 -0.00214 0.00032 -0.00064 112 3PX 0.00007 -0.00180 -0.00337 -0.00064 -0.00063 113 3PY 0.00001 -0.00048 0.00025 0.00024 -0.00017 114 3PZ -0.00002 0.00027 -0.00080 0.00041 -0.00016 115 4XX 0.00000 0.00000 -0.00002 0.00004 0.00003 116 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 118 4XY 0.00000 0.00001 0.00004 0.00001 0.00000 119 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00000 120 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00001 0.00001 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00010 0.00007 0.00036 0.00005 129 13 H 1S 0.00000 -0.00019 -0.00003 -0.00044 -0.00019 130 2S 0.00021 -0.00336 -0.00061 -0.00576 -0.00344 131 14 H 1S -0.00191 0.03078 0.07367 0.00010 0.02456 132 2S -0.00106 0.01200 0.04721 0.00006 0.01667 133 15 H 1S 0.00000 -0.00029 -0.00004 -0.00072 -0.00007 134 2S 0.00029 -0.00420 -0.00032 -0.00979 -0.00079 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00014 0.00033 0.00009 -0.00013 81 82 83 84 85 81 3S 0.23142 82 3PX 0.00000 0.07731 83 3PY 0.00000 0.00000 0.06294 84 3PZ 0.00000 0.00000 0.00000 0.11479 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00131 86 4YY -0.00265 0.00000 0.00000 0.00000 -0.00027 87 4ZZ -0.00460 0.00000 0.00000 0.00000 0.00011 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 C 1S -0.00029 -0.00067 -0.00140 0.00000 0.00001 92 2S 0.01069 0.00934 0.01473 0.00000 -0.00032 93 2PX 0.00658 0.00396 0.01874 -0.00001 -0.00054 94 2PY 0.02586 0.01329 0.00101 0.00001 0.00041 95 2PZ 0.00000 -0.00001 0.00001 0.03565 0.00000 96 3S -0.00135 0.00992 0.00632 0.00000 -0.00061 97 3PX 0.00031 0.01355 0.01456 -0.00001 -0.00071 98 3PY 0.01589 0.00799 0.00078 0.00001 0.00078 99 3PZ 0.00000 -0.00001 0.00001 0.05807 0.00000 100 4XX -0.00024 -0.00114 0.00058 0.00000 0.00004 101 4YY 0.00128 0.00126 -0.00062 0.00000 -0.00017 102 4ZZ -0.00119 -0.00016 -0.00081 0.00000 0.00001 103 4XY 0.00072 0.00007 0.00005 0.00000 0.00002 104 4XZ 0.00000 0.00000 0.00000 0.00044 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00078 0.00000 106 8 C 1S 0.00004 0.00009 0.00006 0.00001 0.00000 107 2S -0.00102 -0.00166 -0.00066 -0.00012 0.00001 108 2PX -0.00050 0.00093 -0.00249 -0.00012 0.00004 109 2PY -0.00203 -0.00152 -0.00036 0.00027 0.00001 110 2PZ 0.00014 -0.00080 -0.00005 -0.00037 0.00001 111 3S -0.00252 -0.00459 -0.00033 -0.00114 0.00028 112 3PX -0.00309 -0.00140 -0.00273 -0.00052 0.00033 113 3PY -0.00436 -0.00002 -0.00007 -0.00036 0.00009 114 3PZ 0.00162 -0.00212 0.00112 -0.00197 0.00007 115 4XX -0.00001 -0.00033 0.00029 0.00033 0.00000 116 4YY 0.00008 0.00026 -0.00001 -0.00011 0.00000 117 4ZZ 0.00002 0.00022 -0.00010 -0.00007 0.00000 118 4XY 0.00009 0.00012 0.00001 -0.00002 0.00000 119 4XZ -0.00003 0.00007 -0.00007 0.00004 0.00000 120 4YZ 0.00003 0.00005 0.00000 0.00002 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00003 0.00013 -0.00004 -0.00005 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S -0.00008 -0.00001 0.00000 0.00002 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00008 0.00018 0.00008 0.00004 0.00000 127 12 H 1S 0.00009 0.00001 0.00022 0.00003 0.00000 128 2S 0.00144 0.00035 0.00276 0.00014 -0.00001 129 13 H 1S -0.00405 -0.00024 -0.00166 -0.00214 0.00000 130 2S -0.01488 -0.00112 -0.00511 -0.00861 0.00008 131 14 H 1S 0.03389 0.03752 -0.00008 0.01118 0.00435 132 2S 0.01431 0.03358 -0.00008 0.01185 0.00490 133 15 H 1S -0.00368 0.00002 -0.00029 0.00004 -0.00001 134 2S -0.01160 0.00001 -0.00689 0.00000 -0.00043 135 16 H 1S 0.00010 0.00018 0.00004 -0.00014 0.00000 136 2S 0.00145 0.00201 0.00032 -0.00128 -0.00001 86 87 88 89 90 86 4YY 0.00152 87 4ZZ -0.00001 0.00075 88 4XY 0.00000 0.00000 0.00072 89 4XZ 0.00000 0.00000 0.00000 0.00091 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00085 91 7 C 1S -0.00012 0.00000 -0.00020 0.00000 0.00000 92 2S 0.00137 -0.00057 0.00183 0.00000 0.00000 93 2PX 0.00244 -0.00039 -0.00002 0.00000 0.00000 94 2PY -0.00179 -0.00085 0.00217 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00076 0.00185 96 3S 0.00170 -0.00119 0.00067 0.00000 0.00000 97 3PX 0.00140 -0.00045 0.00004 0.00000 0.00000 98 3PY -0.00139 -0.00052 0.00007 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00033 0.00089 100 4XX -0.00013 0.00001 -0.00001 0.00000 0.00000 101 4YY 0.00009 -0.00001 -0.00002 0.00000 0.00000 102 4ZZ -0.00001 0.00003 -0.00004 0.00000 0.00000 103 4XY -0.00013 -0.00004 0.00004 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 105 4YZ 0.00000 0.00000 0.00000 -0.00003 -0.00003 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX -0.00002 0.00000 0.00002 0.00002 0.00001 109 2PY 0.00000 0.00000 0.00001 0.00001 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00015 0.00002 0.00003 0.00005 0.00003 112 3PX -0.00022 0.00007 0.00002 0.00008 0.00005 113 3PY -0.00002 0.00000 0.00002 0.00002 0.00001 114 3PZ -0.00002 -0.00001 0.00001 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00001 0.00001 0.00003 0.00002 0.00003 130 2S -0.00010 0.00014 0.00015 0.00008 0.00007 131 14 H 1S -0.00124 -0.00021 0.00003 0.00303 -0.00001 132 2S -0.00347 0.00059 0.00001 0.00059 -0.00001 133 15 H 1S 0.00017 0.00000 -0.00001 0.00000 0.00004 134 2S 0.00094 0.00018 -0.00007 0.00001 0.00016 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 91 92 93 94 95 91 7 C 1S 2.05281 92 2S -0.01408 0.33011 93 2PX 0.00000 0.00000 0.39129 94 2PY 0.00000 0.00000 0.00000 0.41591 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.35750 96 3S -0.02988 0.20940 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.08992 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.08187 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.10821 100 4XX -0.00124 -0.00440 0.00000 0.00000 0.00000 101 4YY -0.00147 -0.00034 0.00000 0.00000 0.00000 102 4ZZ -0.00110 -0.00762 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 -0.00030 -0.00129 -0.00003 -0.00049 107 2S -0.00030 0.00755 0.02328 0.00062 0.00891 108 2PX -0.00126 0.02283 0.03847 0.00173 0.02442 109 2PY -0.00006 0.00107 0.00254 0.00032 0.00130 110 2PZ -0.00049 0.00891 0.02522 0.00051 0.00027 111 3S -0.00037 0.00876 0.02417 -0.00070 0.01014 112 3PX -0.00056 0.01046 0.00592 0.00151 0.01123 113 3PY -0.00013 0.00153 0.00023 0.00281 0.00059 114 3PZ -0.00047 0.00631 0.00848 -0.00013 -0.00065 115 4XX -0.00009 0.00166 -0.00058 0.00017 0.00188 116 4YY 0.00000 -0.00039 -0.00067 0.00002 -0.00031 117 4ZZ 0.00000 -0.00002 0.00029 0.00001 -0.00023 118 4XY -0.00001 0.00017 0.00026 0.00083 0.00015 119 4XZ -0.00009 0.00129 0.00166 0.00012 -0.00006 120 4YZ 0.00000 0.00000 0.00008 0.00037 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00010 0.00043 0.00000 0.00005 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00001 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00014 -0.00003 0.00045 -0.00013 131 14 H 1S 0.00000 -0.00029 -0.00051 -0.00025 -0.00007 132 2S 0.00029 -0.00420 -0.00730 -0.00282 -0.00078 133 15 H 1S -0.00191 0.03077 0.01194 0.06178 0.02461 134 2S -0.00106 0.01199 0.00762 0.03964 0.01670 135 16 H 1S 0.00000 -0.00019 -0.00030 -0.00017 -0.00019 136 2S 0.00021 -0.00335 -0.00376 -0.00262 -0.00343 96 97 98 99 100 96 3S 0.23134 97 3PX 0.00000 0.08038 98 3PY 0.00000 0.00000 0.05971 99 3PZ 0.00000 0.00000 0.00000 0.11490 100 4XX -0.00267 0.00000 0.00000 0.00000 0.00128 101 4YY 0.00002 0.00000 0.00000 0.00000 -0.00019 102 4ZZ -0.00460 0.00000 0.00000 0.00000 0.00006 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S -0.00037 -0.00077 0.00008 -0.00047 -0.00009 107 2S 0.00875 0.01268 -0.00068 0.00631 0.00171 108 2PX 0.02111 0.00592 0.00150 0.00762 -0.00041 109 2PY 0.00234 0.00022 0.00281 0.00071 0.00018 110 2PZ 0.01016 0.01162 0.00024 -0.00066 0.00185 111 3S 0.00223 0.01228 -0.00180 0.00630 0.00237 112 3PX 0.00793 -0.00031 0.00105 0.00535 -0.00012 113 3PY 0.00252 -0.00039 0.00369 0.00028 -0.00011 114 3PZ 0.00634 0.00556 0.00012 -0.00220 0.00151 115 4XX 0.00250 -0.00072 0.00027 0.00185 0.00006 116 4YY -0.00164 -0.00077 -0.00007 -0.00069 -0.00005 117 4ZZ 0.00009 0.00092 -0.00002 -0.00070 -0.00009 118 4XY 0.00007 0.00003 0.00027 0.00000 -0.00001 119 4XZ 0.00062 0.00017 0.00001 0.00014 -0.00007 120 4YZ -0.00003 0.00002 0.00018 0.00002 0.00000 121 9 H 1S 0.00009 0.00024 0.00000 0.00003 0.00000 122 2S 0.00144 0.00312 -0.00001 0.00014 -0.00001 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00007 0.00018 0.00008 0.00004 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00008 0.00001 -0.00002 0.00002 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00003 0.00003 0.00006 -0.00005 0.00000 129 13 H 1S 0.00010 -0.00002 0.00024 -0.00014 0.00000 130 2S 0.00145 -0.00032 0.00266 -0.00129 0.00000 131 14 H 1S -0.00368 -0.00026 -0.00001 0.00004 0.00012 132 2S -0.01160 -0.00556 -0.00133 0.00001 0.00091 133 15 H 1S 0.03388 0.00487 0.03255 0.01120 -0.00102 134 2S 0.01425 0.00432 0.02919 0.01186 -0.00200 135 16 H 1S -0.00405 -0.00104 -0.00087 -0.00214 -0.00001 136 2S -0.01487 -0.00291 -0.00334 -0.00861 -0.00040 101 102 103 104 105 101 4YY 0.00107 102 4ZZ 0.00004 0.00075 103 4XY 0.00000 0.00000 0.00104 104 4XZ 0.00000 0.00000 0.00000 0.00073 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00103 106 8 C 1S 0.00000 0.00000 -0.00001 -0.00009 -0.00001 107 2S -0.00041 -0.00002 0.00014 0.00120 0.00009 108 2PX -0.00073 0.00028 0.00011 0.00153 0.00020 109 2PY 0.00003 0.00002 0.00084 0.00016 0.00033 110 2PZ -0.00030 -0.00023 0.00017 -0.00007 0.00000 111 3S -0.00154 0.00009 0.00010 0.00052 0.00007 112 3PX -0.00115 0.00083 -0.00001 0.00015 0.00003 113 3PY -0.00006 0.00008 0.00047 0.00004 0.00015 114 3PZ -0.00043 -0.00069 0.00009 0.00016 -0.00001 115 4XX -0.00003 -0.00009 0.00000 -0.00006 -0.00004 116 4YY 0.00002 0.00001 0.00000 0.00000 0.00000 117 4ZZ 0.00002 0.00000 -0.00001 0.00000 0.00000 118 4XY 0.00000 -0.00001 -0.00007 0.00000 -0.00004 119 4XZ 0.00000 0.00000 -0.00002 0.00006 0.00000 120 4YZ 0.00000 0.00000 -0.00006 0.00000 -0.00001 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 131 14 H 1S -0.00003 0.00000 0.00006 0.00002 0.00002 132 2S -0.00057 0.00018 0.00010 0.00010 0.00007 133 15 H 1S 0.00249 -0.00021 0.00166 0.00032 0.00270 134 2S 0.00304 0.00059 0.00040 0.00004 0.00054 135 16 H 1S 0.00002 0.00001 0.00004 0.00001 0.00004 136 2S 0.00039 0.00014 0.00013 -0.00001 0.00015 106 107 108 109 110 106 8 C 1S 2.05281 107 2S -0.01408 0.33010 108 2PX 0.00000 0.00000 0.40501 109 2PY 0.00000 0.00000 0.00000 0.40219 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.35748 111 3S -0.02989 0.20942 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.08085 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.09101 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.10818 115 4XX -0.00127 -0.00339 0.00000 0.00000 0.00000 116 4YY -0.00143 -0.00135 0.00000 0.00000 0.00000 117 4ZZ -0.00110 -0.00763 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 -0.00029 -0.00072 -0.00004 -0.00007 122 2S 0.00029 -0.00420 -0.00979 -0.00032 -0.00079 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00014 0.00009 0.00033 -0.00013 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00001 0.00001 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00010 0.00036 0.00007 0.00005 133 15 H 1S 0.00000 -0.00019 -0.00044 -0.00003 -0.00019 134 2S 0.00021 -0.00336 -0.00576 -0.00061 -0.00344 135 16 H 1S -0.00191 0.03078 0.00010 0.07366 0.02456 136 2S -0.00106 0.01200 0.00006 0.04721 0.01667 111 112 113 114 115 111 3S 0.23143 112 3PX 0.00000 0.06294 113 3PY 0.00000 0.00000 0.07731 114 3PZ 0.00000 0.00000 0.00000 0.11479 115 4XX -0.00265 0.00000 0.00000 0.00000 0.00152 116 4YY 0.00000 0.00000 0.00000 0.00000 -0.00027 117 4ZZ -0.00460 0.00000 0.00000 0.00000 -0.00001 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S -0.00368 -0.00029 0.00002 0.00004 0.00017 122 2S -0.01160 -0.00689 0.00001 0.00000 0.00094 123 10 H 1S 0.00010 0.00004 0.00018 -0.00014 0.00000 124 2S 0.00145 0.00032 0.00201 -0.00128 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00003 -0.00004 0.00013 -0.00005 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S -0.00008 0.00000 -0.00001 0.00002 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00008 0.00008 0.00018 0.00004 0.00000 131 14 H 1S 0.00009 0.00022 0.00001 0.00003 0.00000 132 2S 0.00144 0.00276 0.00035 0.00014 0.00000 133 15 H 1S -0.00405 -0.00166 -0.00024 -0.00214 0.00001 134 2S -0.01488 -0.00511 -0.00112 -0.00861 -0.00010 135 16 H 1S 0.03389 -0.00008 0.03752 0.01118 -0.00124 136 2S 0.01431 -0.00008 0.03358 0.01185 -0.00347 116 117 118 119 120 116 4YY 0.00131 117 4ZZ 0.00011 0.00075 118 4XY 0.00000 0.00000 0.00072 119 4XZ 0.00000 0.00000 0.00000 0.00085 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00091 121 9 H 1S -0.00001 0.00000 -0.00001 0.00004 0.00000 122 2S -0.00043 0.00018 -0.00007 0.00016 0.00001 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00001 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00001 0.00003 0.00003 0.00002 134 2S 0.00008 0.00014 0.00015 0.00007 0.00008 135 16 H 1S 0.00435 -0.00021 0.00003 -0.00001 0.00303 136 2S 0.00490 0.00059 0.00001 -0.00001 0.00059 121 122 123 124 125 121 9 H 1S 0.21728 122 2S 0.11434 0.16017 123 10 H 1S -0.00001 -0.00034 0.21727 124 2S -0.00034 -0.00059 0.11432 0.16012 125 11 H 1S 0.00000 0.00000 -0.00003 -0.00147 0.21728 126 2S 0.00000 -0.00018 -0.00147 -0.00596 0.11434 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 128 2S 0.00000 0.00002 0.00000 -0.00018 -0.00034 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00001 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00001 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00018 0.00000 0.00002 0.00000 135 16 H 1S -0.00003 -0.00147 0.00000 0.00000 0.00000 136 2S -0.00147 -0.00596 0.00000 -0.00018 0.00000 126 127 128 129 130 126 2S 0.16017 127 12 H 1S -0.00034 0.21727 128 2S -0.00059 0.11432 0.16012 129 13 H 1S 0.00000 -0.00003 -0.00147 0.21728 130 2S -0.00018 -0.00147 -0.00596 0.11434 0.16017 131 14 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00034 132 2S 0.00002 0.00000 -0.00018 -0.00034 -0.00059 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00001 0.00000 -0.00018 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00001 0.00000 0.00000 0.00000 0.00002 131 132 133 134 135 131 14 H 1S 0.21727 132 2S 0.11432 0.16012 133 15 H 1S -0.00003 -0.00147 0.21728 134 2S -0.00147 -0.00596 0.11434 0.16017 135 16 H 1S 0.00000 0.00000 -0.00001 -0.00034 0.21727 136 2S 0.00000 -0.00018 -0.00034 -0.00059 0.11432 136 136 2S 0.16012 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.71081 3 2PX 0.74202 4 2PY 0.69706 5 2PZ 0.61911 6 3S 0.51336 7 3PX 0.24489 8 3PY 0.25601 9 3PZ 0.34646 10 4XX 0.00478 11 4YY -0.00398 12 4ZZ -0.01529 13 4XY 0.00953 14 4XZ 0.00802 15 4YZ 0.00629 16 2 C 1S 1.99186 17 2S 0.71080 18 2PX 0.70802 19 2PY 0.73111 20 2PZ 0.61904 21 3S 0.51348 22 3PX 0.29207 23 3PY 0.20910 24 3PZ 0.34637 25 4XX 0.00273 26 4YY 0.00028 27 4ZZ -0.01530 28 4XY 0.00734 29 4XZ 0.00654 30 4YZ 0.00777 31 3 C 1S 1.99186 32 2S 0.71081 33 2PX 0.69706 34 2PY 0.74202 35 2PZ 0.61911 36 3S 0.51337 37 3PX 0.25600 38 3PY 0.24490 39 3PZ 0.34646 40 4XX -0.00398 41 4YY 0.00478 42 4ZZ -0.01529 43 4XY 0.00953 44 4XZ 0.00629 45 4YZ 0.00802 46 4 C 1S 1.99186 47 2S 0.71080 48 2PX 0.73111 49 2PY 0.70802 50 2PZ 0.61904 51 3S 0.51348 52 3PX 0.20910 53 3PY 0.29207 54 3PZ 0.34636 55 4XX 0.00028 56 4YY 0.00273 57 4ZZ -0.01530 58 4XY 0.00734 59 4XZ 0.00777 60 4YZ 0.00654 61 5 C 1S 1.99186 62 2S 0.71081 63 2PX 0.74202 64 2PY 0.69706 65 2PZ 0.61911 66 3S 0.51336 67 3PX 0.24489 68 3PY 0.25601 69 3PZ 0.34646 70 4XX 0.00478 71 4YY -0.00398 72 4ZZ -0.01529 73 4XY 0.00953 74 4XZ 0.00802 75 4YZ 0.00629 76 6 C 1S 1.99186 77 2S 0.71080 78 2PX 0.70802 79 2PY 0.73111 80 2PZ 0.61904 81 3S 0.51348 82 3PX 0.29207 83 3PY 0.20910 84 3PZ 0.34637 85 4XX 0.00273 86 4YY 0.00028 87 4ZZ -0.01530 88 4XY 0.00734 89 4XZ 0.00654 90 4YZ 0.00777 91 7 C 1S 1.99186 92 2S 0.71081 93 2PX 0.69705 94 2PY 0.74202 95 2PZ 0.61911 96 3S 0.51337 97 3PX 0.25601 98 3PY 0.24490 99 3PZ 0.34646 100 4XX -0.00398 101 4YY 0.00478 102 4ZZ -0.01529 103 4XY 0.00953 104 4XZ 0.00629 105 4YZ 0.00802 106 8 C 1S 1.99186 107 2S 0.71080 108 2PX 0.73111 109 2PY 0.70802 110 2PZ 0.61905 111 3S 0.51348 112 3PX 0.20910 113 3PY 0.29207 114 3PZ 0.34636 115 4XX 0.00028 116 4YY 0.00273 117 4ZZ -0.01530 118 4XY 0.00734 119 4XZ 0.00777 120 4YZ 0.00654 121 9 H 1S 0.53227 122 2S 0.33670 123 10 H 1S 0.53225 124 2S 0.33665 125 11 H 1S 0.53227 126 2S 0.33670 127 12 H 1S 0.53225 128 2S 0.33665 129 13 H 1S 0.53227 130 2S 0.33670 131 14 H 1S 0.53225 132 2S 0.33666 133 15 H 1S 0.53227 134 2S 0.33670 135 16 H 1S 0.53225 136 2S 0.33665 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.883716 0.408509 -0.041785 -0.006330 0.003659 -0.009626 2 C 0.408509 4.883944 0.661194 -0.041778 -0.009626 0.003643 3 C -0.041785 0.661194 4.883720 0.408509 -0.041785 -0.006330 4 C -0.006330 -0.041778 0.408509 4.883945 0.661194 -0.041778 5 C 0.003659 -0.009626 -0.041785 0.661194 4.883719 0.408509 6 C -0.009626 0.003643 -0.006330 -0.041778 0.408509 4.883941 7 C -0.041785 -0.006330 0.003660 -0.009627 -0.041785 0.661194 8 C 0.661195 -0.041778 -0.009627 0.003643 -0.006330 -0.041778 9 H 0.352759 -0.051105 0.003086 0.000400 -0.000070 0.000059 10 H -0.051102 0.352811 -0.037355 0.005604 0.000058 -0.000069 11 H 0.005601 -0.037354 0.352759 -0.051105 0.003086 0.000400 12 H 0.000398 0.003076 -0.051102 0.352811 -0.037354 0.005604 13 H -0.000070 0.000059 0.005601 -0.037354 0.352759 -0.051105 14 H 0.000058 -0.000069 0.000398 0.003076 -0.051102 0.352811 15 H 0.003086 0.000400 -0.000070 0.000059 0.005601 -0.037353 16 H -0.037354 0.005604 0.000058 -0.000069 0.000398 0.003076 7 8 9 10 11 12 1 C -0.041785 0.661195 0.352759 -0.051102 0.005601 0.000398 2 C -0.006330 -0.041778 -0.051105 0.352811 -0.037354 0.003076 3 C 0.003660 -0.009627 0.003086 -0.037355 0.352759 -0.051102 4 C -0.009627 0.003643 0.000400 0.005604 -0.051105 0.352811 5 C -0.041785 -0.006330 -0.000070 0.000058 0.003086 -0.037354 6 C 0.661194 -0.041778 0.000059 -0.000069 0.000400 0.005604 7 C 4.883723 0.408506 0.005601 0.000398 -0.000070 0.000058 8 C 0.408506 4.883946 -0.037354 0.003076 0.000059 -0.000069 9 H 0.005601 -0.037354 0.606129 -0.001270 -0.000184 0.000017 10 H 0.000398 0.003076 -0.001270 0.606019 -0.008927 -0.000183 11 H -0.000070 0.000059 -0.000184 -0.008927 0.606128 -0.001271 12 H 0.000058 -0.000069 0.000017 -0.000183 -0.001271 0.606019 13 H 0.003086 0.000400 0.000003 0.000006 -0.000184 -0.008927 14 H -0.037355 0.005604 0.000006 0.000003 0.000017 -0.000183 15 H 0.352759 -0.051105 -0.000184 0.000017 0.000003 0.000006 16 H -0.051102 0.352812 -0.008927 -0.000183 0.000006 0.000003 13 14 15 16 1 C -0.000070 0.000058 0.003086 -0.037354 2 C 0.000059 -0.000069 0.000400 0.005604 3 C 0.005601 0.000398 -0.000070 0.000058 4 C -0.037354 0.003076 0.000059 -0.000069 5 C 0.352759 -0.051102 0.005601 0.000398 6 C -0.051105 0.352811 -0.037353 0.003076 7 C 0.003086 -0.037355 0.352759 -0.051102 8 C 0.000400 0.005604 -0.051105 0.352812 9 H 0.000003 0.000006 -0.000184 -0.008927 10 H 0.000006 0.000003 0.000017 -0.000183 11 H -0.000184 0.000017 0.000003 0.000006 12 H -0.008927 -0.000183 0.000006 0.000003 13 H 0.606128 -0.001270 -0.000184 0.000017 14 H -0.001270 0.606020 -0.008927 -0.000183 15 H -0.000184 -0.008927 0.606127 -0.001270 16 H 0.000017 -0.000183 -0.001270 0.606018 Mulliken atomic charges: 1 1 C -0.130929 2 C -0.131200 3 C -0.130931 4 C -0.131201 5 C -0.130930 6 C -0.131199 7 C -0.130932 8 C -0.131202 9 H 0.131034 10 H 0.131097 11 H 0.131035 12 H 0.131096 13 H 0.131034 14 H 0.131096 15 H 0.131035 16 H 0.131097 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000105 2 C -0.000104 3 C 0.000104 4 C -0.000104 5 C 0.000104 6 C -0.000103 7 C 0.000103 8 C -0.000105 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.010047 2 C 0.010366 3 C 0.010047 4 C 0.010366 5 C 0.010046 6 C 0.010367 7 C 0.010046 8 C 0.010367 9 H -0.010238 10 H -0.010175 11 H -0.010236 12 H -0.010177 13 H -0.010236 14 H -0.010177 15 H -0.010235 16 H -0.010176 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000191 2 C 0.000190 3 C -0.000190 4 C 0.000189 5 C -0.000190 6 C 0.000189 7 C -0.000190 8 C 0.000191 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 848.8018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1579 YY= -43.1579 ZZ= -48.5843 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8088 YY= 1.8088 ZZ= -3.6176 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 0.0000 XYY= -0.0001 XXY= 0.0001 XXZ= -2.3417 XZZ= 0.0000 YZZ= -0.0001 YYZ= 2.3417 XYZ= -5.9233 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -498.1771 YYYY= -498.1751 ZZZZ= -118.6565 XXXY= -7.7350 XXXZ= -0.0002 YYYX= 7.7350 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -177.0897 XXZZ= -102.5062 YYZZ= -102.5053 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 3.228059048032D+02 E-N=-1.361984366020D+03 KE= 3.064777793274D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18994 15.87007 2 (A)--O -10.18983 15.87395 3 (A)--O -10.18983 15.87395 4 (A)--O -10.18964 15.87653 5 (A)--O -10.18915 15.88607 6 (A)--O -10.18895 15.88752 7 (A)--O -10.18895 15.88752 8 (A)--O -10.18882 15.89168 9 (A)--O -0.82732 1.49274 10 (A)--O -0.77439 1.57903 11 (A)--O -0.77439 1.57903 12 (A)--O -0.69213 1.61296 13 (A)--O -0.65506 1.47876 14 (A)--O -0.56119 1.43225 15 (A)--O -0.56119 1.43225 16 (A)--O -0.50167 0.92278 17 (A)--O -0.45162 1.29881 18 (A)--O -0.45034 1.09206 19 (A)--O -0.45034 1.09207 20 (A)--O -0.44205 1.45601 21 (A)--O -0.41656 1.13263 22 (A)--O -0.35726 1.34220 23 (A)--O -0.35726 1.34221 24 (A)--O -0.32984 1.33208 25 (A)--O -0.30788 1.09677 26 (A)--O -0.26606 1.13786 27 (A)--O -0.26606 1.13787 28 (A)--O -0.20292 1.20122 29 (A)--V -0.04607 1.30679 30 (A)--V 0.03449 1.35187 31 (A)--V 0.03450 1.35187 32 (A)--V 0.09702 0.90835 33 (A)--V 0.09912 1.53481 34 (A)--V 0.13085 0.99080 35 (A)--V 0.13085 0.99080 36 (A)--V 0.15782 0.98120 37 (A)--V 0.18900 1.29375 38 (A)--V 0.18900 1.29375 39 (A)--V 0.18961 1.22826 40 (A)--V 0.19348 1.02832 41 (A)--V 0.22201 1.81912 42 (A)--V 0.33256 1.76008 43 (A)--V 0.33256 1.76009 44 (A)--V 0.39486 1.69761 45 (A)--V 0.40234 1.46789 46 (A)--V 0.40234 1.46789 47 (A)--V 0.45953 1.61795 48 (A)--V 0.48921 2.83686 49 (A)--V 0.50517 1.96684 50 (A)--V 0.50989 1.51881 51 (A)--V 0.56507 1.82496 52 (A)--V 0.56509 2.11565 53 (A)--V 0.56509 2.11609 54 (A)--V 0.56571 1.87333 55 (A)--V 0.57802 2.08482 56 (A)--V 0.57802 2.08481 57 (A)--V 0.61761 1.85097 58 (A)--V 0.62442 1.69855 59 (A)--V 0.67537 2.47909 60 (A)--V 0.67851 2.19796 61 (A)--V 0.67851 2.19796 62 (A)--V 0.69918 2.21820 63 (A)--V 0.69918 2.21820 64 (A)--V 0.71779 2.26990 65 (A)--V 0.74154 2.21890 66 (A)--V 0.84241 2.87488 67 (A)--V 0.85302 2.28490 68 (A)--V 0.85627 2.73859 69 (A)--V 0.85627 2.73859 70 (A)--V 0.87939 2.76276 71 (A)--V 0.88259 2.14018 72 (A)--V 0.88611 2.00641 73 (A)--V 0.88611 2.00650 74 (A)--V 0.89105 2.45523 75 (A)--V 0.90887 2.47492 76 (A)--V 0.90887 2.47484 77 (A)--V 0.95939 2.22467 78 (A)--V 0.97230 3.06545 79 (A)--V 1.01466 2.87156 80 (A)--V 1.01466 2.87157 81 (A)--V 1.13314 2.17952 82 (A)--V 1.13314 2.17952 83 (A)--V 1.14776 2.18776 84 (A)--V 1.16455 2.17656 85 (A)--V 1.22196 2.28914 86 (A)--V 1.22197 2.28914 87 (A)--V 1.45518 2.63222 88 (A)--V 1.46733 2.63858 89 (A)--V 1.53198 2.88376 90 (A)--V 1.54130 2.71156 91 (A)--V 1.54130 2.71156 92 (A)--V 1.54766 2.64035 93 (A)--V 1.55910 2.63821 94 (A)--V 1.62803 2.79346 95 (A)--V 1.62803 2.79347 96 (A)--V 1.65606 2.95281 97 (A)--V 1.75052 2.93517 98 (A)--V 1.84604 3.25290 99 (A)--V 1.84604 3.25290 100 (A)--V 1.85465 3.07385 101 (A)--V 1.93393 3.20774 102 (A)--V 1.97730 3.30544 103 (A)--V 1.97730 3.30545 104 (A)--V 1.98779 3.33861 105 (A)--V 2.03163 3.35277 106 (A)--V 2.06534 3.39464 107 (A)--V 2.06534 3.39463 108 (A)--V 2.10950 3.43628 109 (A)--V 2.16236 3.41590 110 (A)--V 2.16236 3.41591 111 (A)--V 2.17523 3.53733 112 (A)--V 2.32905 3.76444 113 (A)--V 2.36206 3.66537 114 (A)--V 2.37930 4.09477 115 (A)--V 2.43487 4.12152 116 (A)--V 2.49770 3.87127 117 (A)--V 2.49771 3.87127 118 (A)--V 2.54330 3.88589 119 (A)--V 2.54331 3.88589 120 (A)--V 2.63066 4.01841 121 (A)--V 2.63773 3.97599 122 (A)--V 2.78243 4.69802 123 (A)--V 2.78243 4.69802 124 (A)--V 2.83034 4.60916 125 (A)--V 2.95544 4.84310 126 (A)--V 2.95545 4.84312 127 (A)--V 2.96987 4.79438 128 (A)--V 3.34015 5.47412 129 (A)--V 4.03284 10.12350 130 (A)--V 4.14925 10.20522 131 (A)--V 4.14925 10.20522 132 (A)--V 4.19941 10.12784 133 (A)--V 4.34080 10.37548 134 (A)--V 4.42770 10.07238 135 (A)--V 4.42770 10.07238 136 (A)--V 4.64531 9.96390 Total kinetic energy from orbitals= 3.064777793274D+02 Exact polarizability: 94.322 0.000 94.322 0.000 0.000 44.284 Approx polarizability: 156.775 0.000 156.775 0.000 0.000 64.185 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218241 -0.000755424 -0.000309048 2 6 0.000614779 0.000500057 0.000311292 3 6 -0.000479178 0.000564248 -0.000414742 4 6 0.000339437 -0.000782378 0.000019257 5 6 -0.000145729 0.000136943 0.000823047 6 6 -0.000266277 0.000092332 -0.000801711 7 6 0.000839404 0.000059643 -0.000100286 8 6 -0.000683209 0.000184574 0.000472522 9 1 0.000090018 0.000252686 0.000200633 10 1 -0.000205243 -0.000220225 -0.000247552 11 1 0.000248184 -0.000202662 0.000097435 12 1 -0.000263312 0.000287061 -0.000000843 13 1 -0.000009550 -0.000115151 -0.000314622 14 1 0.000126832 0.000086754 0.000357678 15 1 -0.000328437 0.000065591 0.000015990 16 1 0.000340522 -0.000154050 -0.000109051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839404 RMS 0.000377056 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000218( 1) -0.000755( 17) -0.000309( 33) 2 C 0.000615( 2) 0.000500( 18) 0.000311( 34) 3 C -0.000479( 3) 0.000564( 19) -0.000415( 35) 4 C 0.000339( 4) -0.000782( 20) 0.000019( 36) 5 C -0.000146( 5) 0.000137( 21) 0.000823( 37) 6 C -0.000266( 6) 0.000092( 22) -0.000802( 38) 7 C 0.000839( 7) 0.000060( 23) -0.000100( 39) 8 C -0.000683( 8) 0.000185( 24) 0.000473( 40) 9 H 0.000090( 9) 0.000253( 25) 0.000201( 41) 10 H -0.000205( 10) -0.000220( 26) -0.000248( 42) 11 H 0.000248( 11) -0.000203( 27) 0.000097( 43) 12 H -0.000263( 12) 0.000287( 28) -0.000001( 44) 13 H -0.000010( 13) -0.000115( 29) -0.000315( 45) 14 H 0.000127( 14) 0.000087( 30) 0.000358( 46) 15 H -0.000328( 15) 0.000066( 31) 0.000016( 47) 16 H 0.000341( 16) -0.000154( 32) -0.000109( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000839404 RMS 0.000377056 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.8059048032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 322.8059048032 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) = -309.583711347 A.U. after 9 cycles Convg = 0.4312D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 136 NOA= 28 NOB= 28 NVA= 108 NVB= 108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 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= 5.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 77.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19199 -10.19131 -10.19110 -10.19042 -10.18839 Alpha occ. eigenvalues -- -10.18770 -10.18749 -10.18682 -0.82739 -0.77444 Alpha occ. eigenvalues -- -0.77436 -0.69212 -0.65509 -0.56122 -0.56119 Alpha occ. eigenvalues -- -0.50179 -0.45166 -0.45043 -0.45028 -0.44204 Alpha occ. eigenvalues -- -0.41651 -0.35737 -0.35721 -0.32973 -0.30797 Alpha occ. eigenvalues -- -0.26610 -0.26598 -0.20290 Alpha virt. eigenvalues -- -0.04611 0.03442 0.03450 0.09648 0.09916 Alpha virt. eigenvalues -- 0.13052 0.13121 0.15784 0.18482 0.18766 Alpha virt. eigenvalues -- 0.19361 0.19542 0.22199 0.33253 0.33257 Alpha virt. eigenvalues -- 0.39431 0.40231 0.40287 0.45952 0.48920 Alpha virt. eigenvalues -- 0.50511 0.50982 0.56275 0.56503 0.56574 Alpha virt. eigenvalues -- 0.56745 0.57797 0.57805 0.61762 0.62437 Alpha virt. eigenvalues -- 0.67518 0.67846 0.67856 0.69913 0.69936 Alpha virt. eigenvalues -- 0.71788 0.74159 0.84159 0.85213 0.85612 Alpha virt. eigenvalues -- 0.85767 0.87888 0.88166 0.88596 0.88711 Alpha virt. eigenvalues -- 0.89151 0.90891 0.90932 0.95939 0.97228 Alpha virt. eigenvalues -- 1.01465 1.01473 1.13277 1.13303 1.14808 Alpha virt. eigenvalues -- 1.16465 1.22198 1.22202 1.45514 1.46729 Alpha virt. eigenvalues -- 1.53196 1.54113 1.54132 1.54779 1.55912 Alpha virt. eigenvalues -- 1.62802 1.62804 1.65604 1.75052 1.84602 Alpha virt. eigenvalues -- 1.84603 1.85465 1.93385 1.97708 1.97733 Alpha virt. eigenvalues -- 1.98799 2.03164 2.06533 2.06533 2.10948 Alpha virt. eigenvalues -- 2.16227 2.16235 2.17532 2.32904 2.36205 Alpha virt. eigenvalues -- 2.37928 2.43485 2.49768 2.49769 2.54330 Alpha virt. eigenvalues -- 2.54330 2.63066 2.63774 2.78240 2.78241 Alpha virt. eigenvalues -- 2.83035 2.95543 2.95543 2.96987 3.34015 Alpha virt. eigenvalues -- 4.03280 4.14921 4.14925 4.19943 4.34078 Alpha virt. eigenvalues -- 4.42768 4.42771 4.64532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.889819 0.407583 -0.041231 -0.006124 0.003659 -0.009626 2 C 0.407583 4.889370 0.661182 -0.042007 -0.009625 0.003643 3 C -0.041231 0.661182 4.883086 0.408309 -0.041346 -0.006466 4 C -0.006124 -0.042007 0.408309 4.886903 0.661084 -0.042458 5 C 0.003659 -0.009625 -0.041346 0.661084 4.877970 0.409448 6 C -0.009626 0.003643 -0.006466 -0.042458 0.409448 4.878861 7 C -0.042248 -0.006191 0.003660 -0.009631 -0.042337 0.661113 8 C 0.661129 -0.041095 -0.009620 0.003642 -0.006531 -0.041572 9 H 0.350829 -0.052895 0.003133 0.000418 -0.000069 0.000058 10 H -0.052699 0.350706 -0.038118 0.005691 0.000058 -0.000067 11 H 0.005668 -0.038911 0.351967 -0.050919 0.003058 0.000401 12 H 0.000404 0.003119 -0.051913 0.352842 -0.036010 0.005568 13 H -0.000071 0.000061 0.005537 -0.037135 0.354481 -0.049371 14 H 0.000059 -0.000072 0.000382 0.003045 -0.049552 0.354664 15 H 0.003113 0.000399 -0.000074 0.000056 0.005536 -0.035835 16 H -0.038714 0.005642 0.000062 -0.000066 0.000393 0.003034 7 8 9 10 11 12 1 C -0.042248 0.661129 0.350829 -0.052699 0.005668 0.000404 2 C -0.006191 -0.041095 -0.052895 0.350706 -0.038911 0.003119 3 C 0.003660 -0.009620 0.003133 -0.038118 0.351967 -0.051913 4 C -0.009631 0.003642 0.000418 0.005691 -0.050919 0.352842 5 C -0.042337 -0.006531 -0.000069 0.000058 0.003058 -0.036010 6 C 0.661113 -0.041572 0.000058 -0.000067 0.000401 0.005568 7 C 4.884549 0.408665 0.005667 0.000415 -0.000066 0.000055 8 C 0.408665 4.881191 -0.037555 0.003109 0.000062 -0.000073 9 H 0.005667 -0.037555 0.619533 -0.001198 -0.000187 0.000017 10 H 0.000415 0.003109 -0.001198 0.620883 -0.009086 -0.000187 11 H -0.000066 0.000062 -0.000187 -0.009086 0.612544 -0.001257 12 H 0.000055 -0.000073 0.000017 -0.000187 -0.001257 0.604964 13 H 0.003041 0.000383 0.000003 0.000006 -0.000181 -0.008819 14 H -0.036597 0.005520 0.000006 0.000003 0.000017 -0.000181 15 H 0.353493 -0.051276 -0.000186 0.000017 0.000003 0.000006 16 H -0.050285 0.352768 -0.009035 -0.000185 0.000006 0.000003 13 14 15 16 1 C -0.000071 0.000059 0.003113 -0.038714 2 C 0.000061 -0.000072 0.000399 0.005642 3 C 0.005537 0.000382 -0.000074 0.000062 4 C -0.037135 0.003045 0.000056 -0.000066 5 C 0.354481 -0.049552 0.005536 0.000393 6 C -0.049371 0.354664 -0.035835 0.003034 7 C 0.003041 -0.036597 0.353493 -0.050285 8 C 0.000383 0.005520 -0.051276 0.352768 9 H 0.000003 0.000006 -0.000186 -0.009035 10 H 0.000006 0.000003 0.000017 -0.000185 11 H -0.000181 0.000017 0.000003 0.000006 12 H -0.008819 -0.000181 0.000006 0.000003 13 H 0.593061 -0.001337 -0.000180 0.000017 14 H -0.001337 0.591571 -0.008768 -0.000179 15 H -0.000180 -0.008768 0.599793 -0.001284 16 H 0.000017 -0.000179 -0.001284 0.607078 Mulliken atomic charges: 1 1 C -0.131549 2 C -0.130908 3 C -0.128548 4 C -0.133649 5 C -0.130218 6 C -0.131396 7 C -0.133302 8 C -0.128746 9 H 0.121462 10 H 0.120652 11 H 0.126880 12 H 0.131463 13 H 0.140504 14 H 0.141419 15 H 0.135187 16 H 0.130747 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010087 2 C -0.010256 3 C -0.001668 4 C -0.002185 5 C 0.010286 6 C 0.010023 7 C 0.001885 8 C 0.002001 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.003533 2 C 0.008309 3 C 0.020932 4 C -0.002197 5 C 0.016642 6 C 0.012497 7 C -0.000841 8 C 0.022875 9 H -0.018723 10 H -0.019770 11 H -0.014827 12 H -0.008989 13 H -0.001820 14 H -0.000667 15 H -0.005638 16 H -0.011315 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015190 2 C -0.011462 3 C 0.006105 4 C -0.011186 5 C 0.014822 6 C 0.011830 7 C -0.006479 8 C 0.011560 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 848.8050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4531 Y= 0.0000 Z= 0.0001 Tot= 0.4531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1614 YY= -43.1580 ZZ= -48.5851 XY= 0.0003 XZ= 0.0426 YZ= 0.1081 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8068 YY= 1.8101 ZZ= -3.6169 XY= 0.0003 XZ= 0.0426 YZ= 0.1081 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1477 YYY= -0.1928 ZZZ= 0.0004 XYY= -0.7746 XXY= 0.1929 XXZ= -2.3406 XZZ= -0.5565 YZZ= 0.0000 YYZ= 2.3419 XYZ= -5.9222 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -498.2274 YYYY= -498.1771 ZZZZ= -118.6597 XXXY= -7.7308 XXXZ= 0.5844 YYYX= 7.7353 YYYZ= 0.5942 ZZZX= 0.1108 ZZZY= 0.2816 XXYY= -177.0957 XXZZ= -102.5152 YYZZ= -102.5065 XXYZ= 0.7874 YYXZ= -0.0384 ZZXY= 0.0008 N-N= 3.228059048032D+02 E-N=-1.361984032536D+03 KE= 3.064777675528D+02 Exact polarizability: 94.335 -0.003 94.320 -0.042 -0.107 44.286 Approx polarizability: 156.809 -0.009 156.773 -0.047 -0.118 64.191 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369217 -0.000689315 -0.000675422 2 6 -0.000196660 0.000760308 0.000732303 3 6 0.000556867 -0.000333993 0.000690549 4 6 -0.000788315 -0.000112294 -0.000285300 5 6 0.000251910 0.000585810 -0.000216555 6 6 0.000090979 -0.000672315 0.000124416 7 6 -0.000703077 0.000293917 0.000206363 8 6 0.000614117 0.000169202 -0.000570016 9 1 0.000270417 0.000197055 0.000276005 10 1 0.000200505 -0.000355669 -0.000336803 11 1 -0.000309045 0.000188830 -0.000298096 12 1 0.000324982 0.000001905 -0.000031023 13 1 0.000026778 -0.000400215 -0.000066983 14 1 0.000175122 0.000399178 0.000130655 15 1 0.000283323 -0.000036894 0.000103881 16 1 -0.000428686 0.000004489 0.000216025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788315 RMS 0.000398124 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.8059048032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 322.8059048032 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) = -309.583711340 A.U. after 9 cycles Convg = 0.4312D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 136 NOA= 28 NOB= 28 NVA= 108 NVB= 108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 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= 6.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 77.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19199 -10.19131 -10.19110 -10.19042 -10.18839 Alpha occ. eigenvalues -- -10.18770 -10.18749 -10.18682 -0.82739 -0.77444 Alpha occ. eigenvalues -- -0.77436 -0.69212 -0.65509 -0.56122 -0.56119 Alpha occ. eigenvalues -- -0.50179 -0.45166 -0.45043 -0.45028 -0.44204 Alpha occ. eigenvalues -- -0.41651 -0.35737 -0.35721 -0.32973 -0.30797 Alpha occ. eigenvalues -- -0.26610 -0.26598 -0.20290 Alpha virt. eigenvalues -- -0.04611 0.03442 0.03450 0.09648 0.09916 Alpha virt. eigenvalues -- 0.13052 0.13121 0.15784 0.18482 0.18766 Alpha virt. eigenvalues -- 0.19361 0.19542 0.22199 0.33253 0.33257 Alpha virt. eigenvalues -- 0.39431 0.40231 0.40287 0.45952 0.48920 Alpha virt. eigenvalues -- 0.50511 0.50982 0.56275 0.56503 0.56574 Alpha virt. eigenvalues -- 0.56745 0.57797 0.57805 0.61762 0.62437 Alpha virt. eigenvalues -- 0.67518 0.67846 0.67856 0.69913 0.69936 Alpha virt. eigenvalues -- 0.71788 0.74159 0.84159 0.85213 0.85612 Alpha virt. eigenvalues -- 0.85767 0.87888 0.88166 0.88596 0.88711 Alpha virt. eigenvalues -- 0.89151 0.90891 0.90932 0.95939 0.97228 Alpha virt. eigenvalues -- 1.01465 1.01473 1.13277 1.13303 1.14808 Alpha virt. eigenvalues -- 1.16465 1.22198 1.22202 1.45514 1.46729 Alpha virt. eigenvalues -- 1.53196 1.54113 1.54132 1.54779 1.55912 Alpha virt. eigenvalues -- 1.62802 1.62804 1.65604 1.75052 1.84602 Alpha virt. eigenvalues -- 1.84603 1.85465 1.93385 1.97708 1.97733 Alpha virt. eigenvalues -- 1.98799 2.03164 2.06533 2.06533 2.10948 Alpha virt. eigenvalues -- 2.16227 2.16235 2.17532 2.32904 2.36205 Alpha virt. eigenvalues -- 2.37928 2.43485 2.49768 2.49769 2.54330 Alpha virt. eigenvalues -- 2.54330 2.63066 2.63774 2.78240 2.78241 Alpha virt. eigenvalues -- 2.83035 2.95543 2.95543 2.96987 3.34015 Alpha virt. eigenvalues -- 4.03280 4.14921 4.14925 4.19943 4.34078 Alpha virt. eigenvalues -- 4.42768 4.42771 4.64532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.877967 0.409448 -0.042337 -0.006531 0.003659 -0.009625 2 C 0.409448 4.878864 0.661112 -0.041572 -0.009626 0.003643 3 C -0.042337 0.661112 4.884547 0.408667 -0.042249 -0.006192 4 C -0.006531 -0.041572 0.408667 4.881190 0.661128 -0.041095 5 C 0.003659 -0.009626 -0.042249 0.661128 4.889822 0.407584 6 C -0.009625 0.003643 -0.006192 -0.041095 0.407584 4.889367 7 C -0.041346 -0.006466 0.003660 -0.009620 -0.041231 0.661183 8 C 0.661085 -0.042458 -0.009631 0.003642 -0.006124 -0.042007 9 H 0.354481 -0.049371 0.003041 0.000383 -0.000071 0.000061 10 H -0.049552 0.354665 -0.036597 0.005520 0.000059 -0.000072 11 H 0.005536 -0.035835 0.353493 -0.051277 0.003113 0.000399 12 H 0.000393 0.003034 -0.050285 0.352767 -0.038714 0.005642 13 H -0.000069 0.000058 0.005667 -0.037555 0.350829 -0.052894 14 H 0.000058 -0.000067 0.000415 0.003109 -0.052700 0.350706 15 H 0.003058 0.000401 -0.000066 0.000062 0.005668 -0.038910 16 H -0.036009 0.005568 0.000055 -0.000073 0.000404 0.003119 7 8 9 10 11 12 1 C -0.041346 0.661085 0.354481 -0.049552 0.005536 0.000393 2 C -0.006466 -0.042458 -0.049371 0.354665 -0.035835 0.003034 3 C 0.003660 -0.009631 0.003041 -0.036597 0.353493 -0.050285 4 C -0.009620 0.003642 0.000383 0.005520 -0.051277 0.352767 5 C -0.041231 -0.006124 -0.000071 0.000059 0.003113 -0.038714 6 C 0.661183 -0.042007 0.000061 -0.000072 0.000399 0.005642 7 C 4.883089 0.408307 0.005537 0.000382 -0.000074 0.000062 8 C 0.408307 4.886904 -0.037135 0.003045 0.000056 -0.000066 9 H 0.005537 -0.037135 0.593063 -0.001336 -0.000180 0.000017 10 H 0.000382 0.003045 -0.001336 0.591569 -0.008768 -0.000179 11 H -0.000074 0.000056 -0.000180 -0.008768 0.599794 -0.001284 12 H 0.000062 -0.000066 0.000017 -0.000179 -0.001284 0.607079 13 H 0.003133 0.000418 0.000003 0.000006 -0.000186 -0.009035 14 H -0.038118 0.005691 0.000006 0.000003 0.000017 -0.000185 15 H 0.351967 -0.050918 -0.000181 0.000017 0.000003 0.000006 16 H -0.051913 0.352842 -0.008819 -0.000181 0.000006 0.000003 13 14 15 16 1 C -0.000069 0.000058 0.003058 -0.036009 2 C 0.000058 -0.000067 0.000401 0.005568 3 C 0.005667 0.000415 -0.000066 0.000055 4 C -0.037555 0.003109 0.000062 -0.000073 5 C 0.350829 -0.052700 0.005668 0.000404 6 C -0.052894 0.350706 -0.038910 0.003119 7 C 0.003133 -0.038118 0.351967 -0.051913 8 C 0.000418 0.005691 -0.050918 0.352842 9 H 0.000003 0.000006 -0.000181 -0.008819 10 H 0.000006 0.000003 0.000017 -0.000181 11 H -0.000186 0.000017 0.000003 0.000006 12 H -0.009035 -0.000185 0.000006 0.000003 13 H 0.619532 -0.001198 -0.000187 0.000017 14 H -0.001198 0.620885 -0.009086 -0.000187 15 H -0.000187 -0.009086 0.612543 -0.001257 16 H 0.000017 -0.000187 -0.001257 0.604963 Mulliken atomic charges: 1 1 C -0.130217 2 C -0.131397 3 C -0.133301 4 C -0.128745 5 C -0.131550 6 C -0.130907 7 C -0.128550 8 C -0.133649 9 H 0.140504 10 H 0.141420 11 H 0.135187 12 H 0.130746 13 H 0.121463 14 H 0.120652 15 H 0.126881 16 H 0.131464 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.010287 2 C 0.010023 3 C 0.001886 4 C 0.002002 5 C -0.010087 6 C -0.010255 7 C -0.001669 8 C -0.002186 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.016642 2 C 0.012497 3 C -0.000841 4 C 0.022875 5 C 0.003532 6 C 0.008310 7 C 0.020930 8 C -0.002196 9 H -0.001822 10 H -0.000665 11 H -0.005639 12 H -0.011316 13 H -0.018721 14 H -0.019772 15 H -0.014826 16 H -0.008988 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.014820 2 C 0.011832 3 C -0.006480 4 C 0.011559 5 C -0.015189 6 C -0.011462 7 C 0.006104 8 C -0.011184 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 848.8050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4531 Y= 0.0000 Z= 0.0001 Tot= 0.4531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1614 YY= -43.1580 ZZ= -48.5851 XY= 0.0003 XZ= -0.0427 YZ= -0.1082 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8068 YY= 1.8101 ZZ= -3.6169 XY= 0.0003 XZ= -0.0427 YZ= -0.1082 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1476 YYY= 0.1929 ZZZ= 0.0004 XYY= 0.7745 XXY= -0.1927 XXZ= -2.3406 XZZ= 0.5565 YZZ= -0.0001 YYZ= 2.3419 XYZ= -5.9222 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -498.2274 YYYY= -498.1771 ZZZZ= -118.6597 XXXY= -7.7308 XXXZ= -0.5847 YYYX= 7.7353 YYYZ= -0.5943 ZZZX= -0.1108 ZZZY= -0.2818 XXYY= -177.0957 XXZZ= -102.5152 YYZZ= -102.5065 XXYZ= -0.7873 YYXZ= 0.0384 ZZXY= 0.0008 N-N= 3.228059048032D+02 E-N=-1.361984032408D+03 KE= 3.064777675542D+02 Exact polarizability: 94.335 -0.003 94.320 0.042 0.107 44.286 Approx polarizability: 156.809 -0.009 156.773 0.046 0.118 64.191 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000248358 -0.000585497 -0.000215524 2 6 -0.000094011 0.000673464 0.000124638 3 6 0.000705523 -0.000294572 0.000204331 4 6 -0.000617828 -0.000169317 -0.000567876 5 6 0.000372773 0.000689626 -0.000676427 6 6 0.000193635 -0.000759159 0.000732088 7 6 -0.000554430 0.000333326 0.000692581 8 6 0.000784618 0.000112196 -0.000287448 9 1 -0.000027152 0.000400182 -0.000067149 10 1 -0.000174576 -0.000399685 0.000130752 11 1 -0.000282935 0.000036759 0.000103900 12 1 0.000428866 -0.000004512 0.000216155 13 1 -0.000270784 -0.000197087 0.000276154 14 1 -0.000199973 0.000355165 -0.000336907 15 1 0.000309435 -0.000188958 -0.000298117 16 1 -0.000324803 -0.000001933 -0.000031151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784618 RMS 0.000398156 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.8059048032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 322.8059048032 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) = -309.583711338 A.U. after 9 cycles Convg = 0.4313D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 136 NOA= 28 NOB= 28 NVA= 108 NVB= 108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 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= 4.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 77.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19199 -10.19131 -10.19110 -10.19042 -10.18839 Alpha occ. eigenvalues -- -10.18770 -10.18749 -10.18682 -0.82739 -0.77444 Alpha occ. eigenvalues -- -0.77436 -0.69212 -0.65509 -0.56122 -0.56119 Alpha occ. eigenvalues -- -0.50179 -0.45166 -0.45043 -0.45028 -0.44204 Alpha occ. eigenvalues -- -0.41651 -0.35737 -0.35721 -0.32973 -0.30797 Alpha occ. eigenvalues -- -0.26610 -0.26598 -0.20290 Alpha virt. eigenvalues -- -0.04611 0.03442 0.03450 0.09648 0.09916 Alpha virt. eigenvalues -- 0.13052 0.13121 0.15784 0.18482 0.18766 Alpha virt. eigenvalues -- 0.19361 0.19542 0.22199 0.33253 0.33258 Alpha virt. eigenvalues -- 0.39431 0.40231 0.40287 0.45952 0.48920 Alpha virt. eigenvalues -- 0.50511 0.50982 0.56275 0.56503 0.56574 Alpha virt. eigenvalues -- 0.56745 0.57797 0.57805 0.61762 0.62437 Alpha virt. eigenvalues -- 0.67518 0.67846 0.67856 0.69913 0.69936 Alpha virt. eigenvalues -- 0.71788 0.74159 0.84159 0.85213 0.85612 Alpha virt. eigenvalues -- 0.85767 0.87888 0.88166 0.88596 0.88711 Alpha virt. eigenvalues -- 0.89151 0.90891 0.90933 0.95939 0.97228 Alpha virt. eigenvalues -- 1.01465 1.01472 1.13277 1.13302 1.14808 Alpha virt. eigenvalues -- 1.16465 1.22198 1.22202 1.45514 1.46729 Alpha virt. eigenvalues -- 1.53196 1.54113 1.54132 1.54779 1.55912 Alpha virt. eigenvalues -- 1.62802 1.62805 1.65604 1.75052 1.84602 Alpha virt. eigenvalues -- 1.84603 1.85465 1.93385 1.97708 1.97734 Alpha virt. eigenvalues -- 1.98799 2.03164 2.06533 2.06533 2.10948 Alpha virt. eigenvalues -- 2.16227 2.16235 2.17532 2.32904 2.36205 Alpha virt. eigenvalues -- 2.37928 2.43485 2.49768 2.49769 2.54329 Alpha virt. eigenvalues -- 2.54331 2.63066 2.63774 2.78240 2.78241 Alpha virt. eigenvalues -- 2.83035 2.95542 2.95544 2.96987 3.34015 Alpha virt. eigenvalues -- 4.03280 4.14920 4.14925 4.19943 4.34078 Alpha virt. eigenvalues -- 4.42768 4.42771 4.64532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.884543 0.408667 -0.042249 -0.006192 0.003659 -0.009631 2 C 0.408667 4.881189 0.661128 -0.041095 -0.009619 0.003642 3 C -0.042249 0.661128 4.889823 0.407583 -0.041230 -0.006124 4 C -0.006192 -0.041095 0.407583 4.889371 0.661182 -0.042008 5 C 0.003659 -0.009619 -0.041230 0.661182 4.883086 0.408309 6 C -0.009631 0.003642 -0.006124 -0.042008 0.408309 4.886899 7 C -0.042337 -0.006531 0.003660 -0.009626 -0.041346 0.661085 8 C 0.661113 -0.041573 -0.009626 0.003644 -0.006466 -0.042458 9 H 0.353492 -0.051277 0.003113 0.000399 -0.000074 0.000056 10 H -0.050284 0.352767 -0.038714 0.005642 0.000062 -0.000066 11 H 0.005667 -0.037555 0.350829 -0.052895 0.003133 0.000418 12 H 0.000415 0.003109 -0.052700 0.350706 -0.038118 0.005691 13 H -0.000066 0.000062 0.005668 -0.038911 0.351967 -0.050918 14 H 0.000055 -0.000073 0.000404 0.003119 -0.051913 0.352841 15 H 0.003041 0.000383 -0.000071 0.000061 0.005537 -0.037135 16 H -0.036596 0.005520 0.000059 -0.000072 0.000382 0.003044 7 8 9 10 11 12 1 C -0.042337 0.661113 0.353492 -0.050284 0.005667 0.000415 2 C -0.006531 -0.041573 -0.051277 0.352767 -0.037555 0.003109 3 C 0.003660 -0.009626 0.003113 -0.038714 0.350829 -0.052700 4 C -0.009626 0.003644 0.000399 0.005642 -0.052895 0.350706 5 C -0.041346 -0.006466 -0.000074 0.000062 0.003133 -0.038118 6 C 0.661085 -0.042458 0.000056 -0.000066 0.000418 0.005691 7 C 4.877973 0.409446 0.005536 0.000393 -0.000069 0.000058 8 C 0.409446 4.878866 -0.035835 0.003034 0.000058 -0.000067 9 H 0.005536 -0.035835 0.599795 -0.001284 -0.000186 0.000017 10 H 0.000393 0.003034 -0.001284 0.607078 -0.009035 -0.000185 11 H -0.000069 0.000058 -0.000186 -0.009035 0.619532 -0.001198 12 H 0.000058 -0.000067 0.000017 -0.000185 -0.001198 0.620884 13 H 0.003059 0.000401 0.000003 0.000006 -0.000187 -0.009086 14 H -0.036010 0.005568 0.000006 0.000003 0.000017 -0.000187 15 H 0.354482 -0.049371 -0.000180 0.000017 0.000003 0.000006 16 H -0.049552 0.354665 -0.008768 -0.000179 0.000006 0.000003 13 14 15 16 1 C -0.000066 0.000055 0.003041 -0.036596 2 C 0.000062 -0.000073 0.000383 0.005520 3 C 0.005668 0.000404 -0.000071 0.000059 4 C -0.038911 0.003119 0.000061 -0.000072 5 C 0.351967 -0.051913 0.005537 0.000382 6 C -0.050918 0.352841 -0.037135 0.003044 7 C 0.003059 -0.036010 0.354482 -0.049552 8 C 0.000401 0.005568 -0.049371 0.354665 9 H 0.000003 0.000006 -0.000180 -0.008768 10 H 0.000006 0.000003 0.000017 -0.000179 11 H -0.000187 0.000017 0.000003 0.000006 12 H -0.009086 -0.000187 0.000006 0.000003 13 H 0.612544 -0.001257 -0.000181 0.000017 14 H -0.001257 0.604965 -0.008819 -0.000181 15 H -0.000181 -0.008819 0.593060 -0.001336 16 H 0.000017 -0.000181 -0.001336 0.591569 Mulliken atomic charges: 1 1 C -0.133299 2 C -0.128744 3 C -0.131551 4 C -0.130909 5 C -0.128548 6 C -0.133646 7 C -0.130220 8 C -0.131399 9 H 0.135186 10 H 0.130746 11 H 0.121463 12 H 0.120652 13 H 0.126880 14 H 0.131463 15 H 0.140505 16 H 0.141420 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001887 2 C 0.002002 3 C -0.010088 4 C -0.010256 5 C -0.001668 6 C -0.002184 7 C 0.010285 8 C 0.010021 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.000841 2 C 0.022875 3 C 0.003532 4 C 0.008309 5 C 0.020931 6 C -0.002197 7 C 0.016641 8 C 0.012498 9 H -0.005640 10 H -0.011315 11 H -0.018721 12 H -0.019772 13 H -0.014826 14 H -0.008989 15 H -0.001819 16 H -0.000666 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006481 2 C 0.011560 3 C -0.015189 4 C -0.011463 5 C 0.006105 6 C -0.011186 7 C 0.014822 8 C 0.011832 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 848.8050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4531 Z= -0.0001 Tot= 0.4531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1580 YY= -43.1614 ZZ= -48.5851 XY= -0.0002 XZ= 0.1081 YZ= -0.0427 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8102 YY= 1.8067 ZZ= -3.6169 XY= -0.0002 XZ= 0.1081 YZ= -0.0427 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1929 YYY= -3.1476 ZZZ= -0.0004 XYY= -0.1929 XXY= -0.7744 XXZ= -2.3419 XZZ= -0.0001 YZZ= -0.5566 YYZ= 2.3406 XYZ= -5.9222 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -498.1791 YYYY= -498.2254 ZZZZ= -118.6597 XXXY= -7.7353 XXXZ= 0.5941 YYYX= 7.7308 YYYZ= -0.5846 ZZZX= 0.2817 ZZZY= -0.1109 XXYY= -177.0957 XXZZ= -102.5074 YYZZ= -102.5143 XXYZ= 0.0384 YYXZ= 0.7873 ZZXY= -0.0006 N-N= 3.228059048032D+02 E-N=-1.361984032384D+03 KE= 3.064777675572D+02 Exact polarizability: 94.320 0.003 94.334 -0.107 0.042 44.286 Approx polarizability: 156.773 0.009 156.809 -0.118 0.047 64.191 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291366 -0.000702966 -0.000203403 2 6 -0.000171376 0.000615589 0.000567717 3 6 0.000691876 -0.000372417 0.000676340 4 6 -0.000762553 -0.000194607 -0.000732448 5 6 0.000334360 0.000554627 -0.000690637 6 6 0.000111313 -0.000784920 0.000284936 7 6 -0.000585607 0.000250894 0.000218507 8 6 0.000672001 0.000091863 -0.000126941 9 1 0.000036070 0.000283160 -0.000103597 10 1 -0.000004476 -0.000429001 -0.000216514 11 1 -0.000196830 0.000271096 -0.000275698 12 1 0.000355535 0.000200475 0.000336444 13 1 -0.000188523 -0.000309303 0.000298554 14 1 -0.000001394 0.000324606 0.000030559 15 1 0.000400347 0.000026328 0.000067426 16 1 -0.000399377 0.000174575 -0.000131246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784920 RMS 0.000398123 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.8059048032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 322.8059048032 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) = -309.583711349 A.U. after 9 cycles Convg = 0.4313D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 136 NOA= 28 NOB= 28 NVA= 108 NVB= 108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 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= 5.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 77.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19199 -10.19131 -10.19110 -10.19042 -10.18839 Alpha occ. eigenvalues -- -10.18770 -10.18749 -10.18682 -0.82739 -0.77444 Alpha occ. eigenvalues -- -0.77436 -0.69212 -0.65509 -0.56122 -0.56119 Alpha occ. eigenvalues -- -0.50179 -0.45166 -0.45043 -0.45028 -0.44204 Alpha occ. eigenvalues -- -0.41651 -0.35737 -0.35721 -0.32973 -0.30797 Alpha occ. eigenvalues -- -0.26610 -0.26598 -0.20290 Alpha virt. eigenvalues -- -0.04611 0.03442 0.03450 0.09648 0.09916 Alpha virt. eigenvalues -- 0.13052 0.13121 0.15784 0.18482 0.18766 Alpha virt. eigenvalues -- 0.19361 0.19542 0.22199 0.33253 0.33258 Alpha virt. eigenvalues -- 0.39431 0.40231 0.40287 0.45952 0.48920 Alpha virt. eigenvalues -- 0.50511 0.50982 0.56274 0.56503 0.56574 Alpha virt. eigenvalues -- 0.56745 0.57797 0.57805 0.61762 0.62437 Alpha virt. eigenvalues -- 0.67518 0.67846 0.67856 0.69913 0.69936 Alpha virt. eigenvalues -- 0.71788 0.74159 0.84159 0.85213 0.85612 Alpha virt. eigenvalues -- 0.85767 0.87888 0.88166 0.88597 0.88711 Alpha virt. eigenvalues -- 0.89151 0.90891 0.90933 0.95939 0.97228 Alpha virt. eigenvalues -- 1.01465 1.01472 1.13277 1.13302 1.14808 Alpha virt. eigenvalues -- 1.16465 1.22198 1.22202 1.45514 1.46729 Alpha virt. eigenvalues -- 1.53196 1.54113 1.54132 1.54778 1.55912 Alpha virt. eigenvalues -- 1.62802 1.62805 1.65604 1.75052 1.84602 Alpha virt. eigenvalues -- 1.84603 1.85465 1.93385 1.97708 1.97734 Alpha virt. eigenvalues -- 1.98799 2.03164 2.06533 2.06533 2.10948 Alpha virt. eigenvalues -- 2.16227 2.16235 2.17532 2.32904 2.36205 Alpha virt. eigenvalues -- 2.37928 2.43485 2.49768 2.49769 2.54329 Alpha virt. eigenvalues -- 2.54331 2.63066 2.63774 2.78240 2.78241 Alpha virt. eigenvalues -- 2.83035 2.95542 2.95544 2.96987 3.34015 Alpha virt. eigenvalues -- 4.03280 4.14920 4.14925 4.19943 4.34078 Alpha virt. eigenvalues -- 4.42768 4.42771 4.64532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.883083 0.408309 -0.041346 -0.006466 0.003659 -0.009620 2 C 0.408309 4.886902 0.661084 -0.042458 -0.009630 0.003642 3 C -0.041346 0.661084 4.877971 0.409448 -0.042337 -0.006531 4 C -0.006466 -0.042458 0.409448 4.878865 0.661112 -0.041573 5 C 0.003659 -0.009630 -0.042337 0.661112 4.884545 0.408668 6 C -0.009620 0.003642 -0.006531 -0.041573 0.408668 4.881186 7 C -0.041230 -0.006124 0.003660 -0.009626 -0.042249 0.661128 8 C 0.661183 -0.042007 -0.009625 0.003644 -0.006191 -0.041095 9 H 0.351967 -0.050919 0.003059 0.000401 -0.000066 0.000062 10 H -0.051913 0.352841 -0.036010 0.005568 0.000055 -0.000073 11 H 0.005537 -0.037135 0.354482 -0.049371 0.003041 0.000383 12 H 0.000381 0.003045 -0.049552 0.354665 -0.036597 0.005520 13 H -0.000074 0.000056 0.005536 -0.035835 0.353493 -0.051276 14 H 0.000062 -0.000066 0.000393 0.003034 -0.050285 0.352767 15 H 0.003133 0.000418 -0.000069 0.000058 0.005667 -0.037554 16 H -0.038117 0.005691 0.000058 -0.000067 0.000415 0.003109 7 8 9 10 11 12 1 C -0.041230 0.661183 0.351967 -0.051913 0.005537 0.000381 2 C -0.006124 -0.042007 -0.050919 0.352841 -0.037135 0.003045 3 C 0.003660 -0.009625 0.003059 -0.036010 0.354482 -0.049552 4 C -0.009626 0.003644 0.000401 0.005568 -0.049371 0.354665 5 C -0.042249 -0.006191 -0.000066 0.000055 0.003041 -0.036597 6 C 0.661128 -0.041095 0.000062 -0.000073 0.000383 0.005520 7 C 4.889825 0.407581 0.005668 0.000404 -0.000071 0.000059 8 C 0.407581 4.889372 -0.038911 0.003119 0.000061 -0.000072 9 H 0.005668 -0.038911 0.612545 -0.001257 -0.000181 0.000017 10 H 0.000404 0.003119 -0.001257 0.604963 -0.008819 -0.000181 11 H -0.000071 0.000061 -0.000181 -0.008819 0.593061 -0.001337 12 H 0.000059 -0.000072 0.000017 -0.000181 -0.001337 0.591570 13 H 0.003114 0.000399 0.000003 0.000006 -0.000180 -0.008768 14 H -0.038715 0.005642 0.000006 0.000003 0.000017 -0.000180 15 H 0.350829 -0.052895 -0.000187 0.000017 0.000003 0.000006 16 H -0.052700 0.350706 -0.009086 -0.000187 0.000006 0.000003 13 14 15 16 1 C -0.000074 0.000062 0.003133 -0.038117 2 C 0.000056 -0.000066 0.000418 0.005691 3 C 0.005536 0.000393 -0.000069 0.000058 4 C -0.035835 0.003034 0.000058 -0.000067 5 C 0.353493 -0.050285 0.005667 0.000415 6 C -0.051276 0.352767 -0.037554 0.003109 7 C 0.003114 -0.038715 0.350829 -0.052700 8 C 0.000399 0.005642 -0.052895 0.350706 9 H 0.000003 0.000006 -0.000187 -0.009086 10 H 0.000006 0.000003 0.000017 -0.000187 11 H -0.000180 0.000017 0.000003 0.000006 12 H -0.008768 -0.000180 0.000006 0.000003 13 H 0.599794 -0.001284 -0.000186 0.000017 14 H -0.001284 0.607080 -0.009035 -0.000185 15 H -0.000186 -0.009035 0.619530 -0.001198 16 H 0.000017 -0.000185 -0.001198 0.620883 Mulliken atomic charges: 1 1 C -0.128547 2 C -0.133648 3 C -0.130219 4 C -0.131398 5 C -0.133300 6 C -0.128743 7 C -0.131552 8 C -0.130910 9 H 0.126879 10 H 0.131464 11 H 0.140505 12 H 0.141420 13 H 0.135187 14 H 0.130746 15 H 0.121463 16 H 0.120653 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001667 2 C -0.002184 3 C 0.010286 4 C 0.010022 5 C 0.001887 6 C 0.002003 7 C -0.010089 8 C -0.010257 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.020932 2 C -0.002198 3 C 0.016642 4 C 0.012497 5 C -0.000842 6 C 0.022876 7 C 0.003531 8 C 0.008310 9 H -0.014828 10 H -0.008987 11 H -0.001820 12 H -0.000667 13 H -0.005638 14 H -0.011317 15 H -0.018720 16 H -0.019771 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.006103 2 C -0.011185 3 C 0.014822 4 C 0.011830 5 C -0.006480 6 C 0.011559 7 C -0.015189 8 C -0.011461 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 848.8050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4531 Z= -0.0001 Tot= 0.4531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1580 YY= -43.1614 ZZ= -48.5851 XY= -0.0002 XZ= -0.1082 YZ= 0.0426 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8102 YY= 1.8067 ZZ= -3.6169 XY= -0.0002 XZ= -0.1082 YZ= 0.0426 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1929 YYY= 3.1477 ZZZ= -0.0004 XYY= 0.1928 XXY= 0.7746 XXZ= -2.3419 XZZ= 0.0001 YZZ= 0.5564 YYZ= 2.3406 XYZ= -5.9222 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -498.1791 YYYY= -498.2253 ZZZZ= -118.6597 XXXY= -7.7353 XXXZ= -0.5944 YYYX= 7.7308 YYYZ= 0.5845 ZZZX= -0.2817 ZZZY= 0.1108 XXYY= -177.0957 XXZZ= -102.5074 YYZZ= -102.5144 XXYZ= -0.0384 YYXZ= -0.7873 ZZXY= -0.0006 N-N= 3.228059048032D+02 E-N=-1.361984032563D+03 KE= 3.064777675487D+02 Exact polarizability: 94.320 0.003 94.334 0.106 -0.042 44.286 Approx polarizability: 156.773 0.009 156.809 0.118 -0.047 64.191 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330800 -0.000554313 -0.000689615 2 6 -0.000114337 0.000786069 0.000285152 3 6 0.000588045 -0.000251555 0.000216468 4 6 -0.000675703 -0.000091962 -0.000124799 5 6 0.000294915 0.000703279 -0.000204417 6 6 0.000168343 -0.000614439 0.000567496 7 6 -0.000689429 0.000371755 0.000678367 8 6 0.000758845 0.000194492 -0.000734595 9 1 0.000188153 0.000309269 0.000298398 10 1 0.000001932 -0.000325111 0.000030661 11 1 -0.000399957 -0.000026464 0.000067448 12 1 0.000399556 -0.000174608 -0.000131114 13 1 -0.000036441 -0.000283191 -0.000103437 14 1 0.000005016 0.000428495 -0.000216614 15 1 0.000197219 -0.000271222 -0.000275717 16 1 -0.000355355 -0.000200492 0.000336318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786069 RMS 0.000398159 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.8059048032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 322.8059048032 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) = -309.583621996 A.U. after 8 cycles Convg = 0.4329D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 136 NOA= 28 NOB= 28 NVA= 108 NVB= 108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. Inv2: IOpt= 1 Iter= 1 AM= 4.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 77.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19052 -10.19052 -10.18973 -10.18971 -10.18908 Alpha occ. eigenvalues -- -10.18907 -10.18827 -10.18827 -0.82733 -0.77493 Alpha occ. eigenvalues -- -0.77388 -0.69213 -0.65507 -0.56148 -0.56091 Alpha occ. eigenvalues -- -0.50169 -0.45163 -0.45125 -0.44944 -0.44206 Alpha occ. eigenvalues -- -0.41655 -0.35774 -0.35679 -0.32983 -0.30789 Alpha occ. eigenvalues -- -0.26657 -0.26555 -0.20292 Alpha virt. eigenvalues -- -0.04608 0.03414 0.03482 0.09691 0.09912 Alpha virt. eigenvalues -- 0.12910 0.13254 0.15792 0.18728 0.18817 Alpha virt. eigenvalues -- 0.19079 0.19491 0.22201 0.33250 0.33262 Alpha virt. eigenvalues -- 0.39485 0.40177 0.40290 0.45950 0.48920 Alpha virt. eigenvalues -- 0.50515 0.50989 0.56447 0.56507 0.56558 Alpha virt. eigenvalues -- 0.56572 0.57771 0.57842 0.61761 0.62446 Alpha virt. eigenvalues -- 0.67536 0.67804 0.67894 0.69806 0.70032 Alpha virt. eigenvalues -- 0.71771 0.74161 0.84232 0.85298 0.85524 Alpha virt. eigenvalues -- 0.85717 0.87948 0.88239 0.88585 0.88640 Alpha virt. eigenvalues -- 0.89129 0.90821 0.90960 0.95939 0.97229 Alpha virt. eigenvalues -- 1.01437 1.01495 1.13256 1.13373 1.14771 Alpha virt. eigenvalues -- 1.16462 1.22162 1.22231 1.45515 1.46735 Alpha virt. eigenvalues -- 1.53197 1.54073 1.54186 1.54765 1.55911 Alpha virt. eigenvalues -- 1.62787 1.62818 1.65606 1.75051 1.84576 Alpha virt. eigenvalues -- 1.84631 1.85465 1.93391 1.97678 1.97781 Alpha virt. eigenvalues -- 1.98780 2.03163 2.06519 2.06547 2.10950 Alpha virt. eigenvalues -- 2.16219 2.16252 2.17522 2.32905 2.36206 Alpha virt. eigenvalues -- 2.37929 2.43486 2.49724 2.49816 2.54299 Alpha virt. eigenvalues -- 2.54361 2.63062 2.63776 2.78187 2.78298 Alpha virt. eigenvalues -- 2.83033 2.95498 2.95589 2.96986 3.34014 Alpha virt. eigenvalues -- 4.03283 4.14894 4.14954 4.19941 4.34080 Alpha virt. eigenvalues -- 4.42741 4.42797 4.64531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.885430 0.408483 -0.042235 -0.006293 0.003560 -0.009629 2 C 0.408483 4.882391 0.660925 -0.042226 -0.009629 0.003742 3 C -0.042235 0.660925 4.882152 0.408480 -0.041335 -0.006367 4 C -0.006293 -0.042226 0.408480 4.885645 0.661432 -0.041329 5 C 0.003560 -0.009629 -0.041335 0.661432 4.885433 0.408483 6 C -0.009629 0.003742 -0.006367 -0.041329 0.408483 4.882388 7 C -0.041335 -0.006366 0.003758 -0.009629 -0.042235 0.660925 8 C 0.661434 -0.041329 -0.009629 0.003544 -0.006293 -0.042226 9 H 0.351644 -0.051235 0.003137 0.000404 -0.000069 0.000049 10 H -0.050967 0.353860 -0.036251 0.005570 0.000068 -0.000070 11 H 0.005567 -0.036251 0.353812 -0.050970 0.003037 0.000396 12 H 0.000402 0.003127 -0.051232 0.351701 -0.038481 0.005638 13 H -0.000069 0.000049 0.005635 -0.038480 0.351644 -0.051234 14 H 0.000068 -0.000070 0.000395 0.003027 -0.050968 0.353860 15 H 0.003037 0.000396 -0.000071 0.000069 0.005567 -0.036251 16 H -0.038481 0.005638 0.000048 -0.000068 0.000402 0.003127 7 8 9 10 11 12 1 C -0.041335 0.661434 0.351644 -0.050967 0.005567 0.000402 2 C -0.006366 -0.041329 -0.051235 0.353860 -0.036251 0.003127 3 C 0.003758 -0.009629 0.003137 -0.036251 0.353812 -0.051232 4 C -0.009629 0.003544 0.000404 0.005570 -0.050970 0.351701 5 C -0.042235 -0.006293 -0.000069 0.000068 0.003037 -0.038481 6 C 0.660925 -0.042226 0.000049 -0.000070 0.000396 0.005638 7 C 4.882154 0.408478 0.005635 0.000395 -0.000071 0.000048 8 C 0.408478 4.885646 -0.038480 0.003027 0.000069 -0.000068 9 H 0.005635 -0.038480 0.613753 -0.001271 -0.000185 0.000018 10 H 0.000395 0.003027 -0.001271 0.598506 -0.008766 -0.000184 11 H -0.000071 0.000069 -0.000185 -0.008766 0.598607 -0.001272 12 H 0.000048 -0.000068 0.000018 -0.000184 -0.001272 0.613636 13 H 0.003137 0.000404 0.000003 0.000006 -0.000183 -0.009090 14 H -0.036251 0.005570 0.000006 0.000002 0.000017 -0.000182 15 H 0.353812 -0.050970 -0.000183 0.000017 0.000002 0.000006 16 H -0.051232 0.351701 -0.009090 -0.000182 0.000006 0.000003 13 14 15 16 1 C -0.000069 0.000068 0.003037 -0.038481 2 C 0.000049 -0.000070 0.000396 0.005638 3 C 0.005635 0.000395 -0.000071 0.000048 4 C -0.038480 0.003027 0.000069 -0.000068 5 C 0.351644 -0.050968 0.005567 0.000402 6 C -0.051234 0.353860 -0.036251 0.003127 7 C 0.003137 -0.036251 0.353812 -0.051232 8 C 0.000404 0.005570 -0.050970 0.351701 9 H 0.000003 0.000006 -0.000183 -0.009090 10 H 0.000006 0.000002 0.000017 -0.000182 11 H -0.000183 0.000017 0.000002 0.000006 12 H -0.009090 -0.000182 0.000006 0.000003 13 H 0.613752 -0.001271 -0.000185 0.000018 14 H -0.001271 0.598507 -0.008766 -0.000184 15 H -0.000185 -0.008766 0.598606 -0.001271 16 H 0.000018 -0.000184 -0.001271 0.613635 Mulliken atomic charges: 1 1 C -0.130615 2 C -0.131504 3 C -0.131223 4 C -0.130876 5 C -0.130616 6 C -0.131503 7 C -0.131224 8 C -0.130877 9 H 0.125865 10 H 0.136240 11 H 0.136183 12 H 0.125932 13 H 0.125865 14 H 0.136240 15 H 0.136183 16 H 0.125932 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004751 2 C 0.004736 3 C 0.004960 4 C -0.004945 5 C -0.004751 6 C 0.004737 7 C 0.004959 8 C -0.004945 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.012991 2 C 0.007410 3 C 0.007115 4 C 0.013304 5 C 0.012990 6 C 0.007411 7 C 0.007114 8 C 0.013305 9 H -0.014869 10 H -0.005547 11 H -0.005609 12 H -0.014797 13 H -0.014867 14 H -0.005548 15 H -0.005608 16 H -0.014796 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001878 2 C 0.001864 3 C 0.001506 4 C -0.001493 5 C -0.001877 6 C 0.001863 7 C 0.001507 8 C -0.001491 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 848.8032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2127 Tot= 0.2127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0837 YY= -43.2335 ZZ= -48.5849 XY= 0.1898 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8836 YY= 1.7339 ZZ= -3.6175 XY= 0.1898 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= -0.4503 XYY= -0.0001 XXY= 0.0001 XXZ= -2.9944 XZZ= 0.0000 YZZ= -0.0001 YYZ= 1.6885 XYZ= -5.9227 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -497.3578 YYYY= -499.0152 ZZZZ= -118.6588 XXXY= -6.6844 XXXZ= -0.0002 YYYX= 8.7846 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -177.0925 XXZZ= -102.3366 YYZZ= -102.6801 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4372 N-N= 3.228059048032D+02 E-N=-1.361984182981D+03 KE= 3.064777637605D+02 Exact polarizability: 94.281 -0.107 94.365 0.000 0.000 44.284 Approx polarizability: 156.736 -0.117 156.828 0.000 0.000 64.187 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000547122 -0.000453932 -0.000363045 2 6 0.000133770 0.000814991 0.000500099 3 6 0.000836902 -0.000093450 0.000519453 4 6 -0.000632108 -0.000427974 -0.000344539 5 6 0.000550674 0.000454243 -0.000364059 6 6 -0.000136799 -0.000813836 0.000499879 7 6 -0.000834464 0.000092786 0.000521486 8 6 0.000628401 0.000427872 -0.000346688 9 1 0.000267550 0.000165694 0.000025187 10 1 -0.000196972 -0.000445624 -0.000177837 11 1 -0.000435494 -0.000046219 -0.000180220 12 1 0.000310290 0.000194006 0.000021624 13 1 -0.000267917 -0.000165727 0.000025339 14 1 0.000197514 0.000445116 -0.000177935 15 1 0.000435885 0.000046087 -0.000180241 16 1 -0.000310111 -0.000194032 0.000021498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836902 RMS 0.000407042 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.8059048032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 322.8059048032 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) = -309.583621997 A.U. after 8 cycles Convg = 0.4336D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 136 NOA= 28 NOB= 28 NVA= 108 NVB= 108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. Inv2: IOpt= 1 Iter= 1 AM= 5.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 77.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19052 -10.19052 -10.18973 -10.18971 -10.18908 Alpha occ. eigenvalues -- -10.18907 -10.18827 -10.18827 -0.82733 -0.77493 Alpha occ. eigenvalues -- -0.77388 -0.69213 -0.65507 -0.56148 -0.56091 Alpha occ. eigenvalues -- -0.50169 -0.45163 -0.45125 -0.44944 -0.44206 Alpha occ. eigenvalues -- -0.41655 -0.35774 -0.35679 -0.32983 -0.30789 Alpha occ. eigenvalues -- -0.26658 -0.26555 -0.20292 Alpha virt. eigenvalues -- -0.04608 0.03414 0.03482 0.09691 0.09912 Alpha virt. eigenvalues -- 0.12910 0.13254 0.15792 0.18728 0.18817 Alpha virt. eigenvalues -- 0.19079 0.19491 0.22201 0.33250 0.33262 Alpha virt. eigenvalues -- 0.39485 0.40177 0.40290 0.45950 0.48920 Alpha virt. eigenvalues -- 0.50515 0.50989 0.56447 0.56507 0.56558 Alpha virt. eigenvalues -- 0.56572 0.57771 0.57842 0.61761 0.62446 Alpha virt. eigenvalues -- 0.67536 0.67804 0.67894 0.69806 0.70032 Alpha virt. eigenvalues -- 0.71771 0.74161 0.84232 0.85298 0.85524 Alpha virt. eigenvalues -- 0.85717 0.87948 0.88239 0.88585 0.88640 Alpha virt. eigenvalues -- 0.89129 0.90821 0.90960 0.95939 0.97229 Alpha virt. eigenvalues -- 1.01437 1.01495 1.13256 1.13373 1.14771 Alpha virt. eigenvalues -- 1.16462 1.22163 1.22231 1.45515 1.46735 Alpha virt. eigenvalues -- 1.53197 1.54073 1.54186 1.54765 1.55911 Alpha virt. eigenvalues -- 1.62787 1.62818 1.65606 1.75051 1.84576 Alpha virt. eigenvalues -- 1.84631 1.85465 1.93391 1.97678 1.97781 Alpha virt. eigenvalues -- 1.98780 2.03163 2.06519 2.06547 2.10950 Alpha virt. eigenvalues -- 2.16219 2.16252 2.17522 2.32905 2.36206 Alpha virt. eigenvalues -- 2.37929 2.43486 2.49724 2.49816 2.54299 Alpha virt. eigenvalues -- 2.54361 2.63062 2.63776 2.78187 2.78298 Alpha virt. eigenvalues -- 2.83033 2.95498 2.95589 2.96986 3.34014 Alpha virt. eigenvalues -- 4.03283 4.14894 4.14954 4.19941 4.34080 Alpha virt. eigenvalues -- 4.42741 4.42797 4.64531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882149 0.408480 -0.041336 -0.006367 0.003758 -0.009629 2 C 0.408480 4.885643 0.661432 -0.041329 -0.009628 0.003543 3 C -0.041336 0.661432 4.885434 0.408483 -0.042234 -0.006293 4 C -0.006367 -0.041329 0.408483 4.882392 0.660924 -0.042227 5 C 0.003758 -0.009628 -0.042234 0.660924 4.882151 0.408481 6 C -0.009629 0.003543 -0.006293 -0.042227 0.408481 4.885641 7 C -0.042234 -0.006293 0.003561 -0.009629 -0.041336 0.661433 8 C 0.660926 -0.042227 -0.009629 0.003742 -0.006366 -0.041329 9 H 0.353812 -0.050970 0.003037 0.000396 -0.000071 0.000069 10 H -0.051231 0.351701 -0.038482 0.005638 0.000048 -0.000068 11 H 0.005635 -0.038480 0.351645 -0.051235 0.003137 0.000404 12 H 0.000395 0.003027 -0.050968 0.353861 -0.036251 0.005570 13 H -0.000071 0.000069 0.005567 -0.036251 0.353812 -0.050970 14 H 0.000048 -0.000068 0.000402 0.003127 -0.051232 0.351701 15 H 0.003136 0.000404 -0.000069 0.000049 0.005635 -0.038479 16 H -0.036251 0.005570 0.000068 -0.000070 0.000395 0.003027 7 8 9 10 11 12 1 C -0.042234 0.660926 0.353812 -0.051231 0.005635 0.000395 2 C -0.006293 -0.042227 -0.050970 0.351701 -0.038480 0.003027 3 C 0.003561 -0.009629 0.003037 -0.038482 0.351645 -0.050968 4 C -0.009629 0.003742 0.000396 0.005638 -0.051235 0.353861 5 C -0.041336 -0.006366 -0.000071 0.000048 0.003137 -0.036251 6 C 0.661433 -0.041329 0.000069 -0.000068 0.000404 0.005570 7 C 4.885437 0.408480 0.005567 0.000402 -0.000069 0.000068 8 C 0.408480 4.882393 -0.036252 0.003127 0.000049 -0.000070 9 H 0.005567 -0.036252 0.598609 -0.001271 -0.000183 0.000017 10 H 0.000402 0.003127 -0.001271 0.613635 -0.009090 -0.000182 11 H -0.000069 0.000049 -0.000183 -0.009090 0.613752 -0.001271 12 H 0.000068 -0.000070 0.000017 -0.000182 -0.001271 0.598506 13 H 0.003037 0.000396 0.000002 0.000006 -0.000185 -0.008766 14 H -0.038482 0.005638 0.000006 0.000003 0.000018 -0.000184 15 H 0.351645 -0.051235 -0.000185 0.000018 0.000003 0.000006 16 H -0.050968 0.353861 -0.008766 -0.000184 0.000006 0.000002 13 14 15 16 1 C -0.000071 0.000048 0.003136 -0.036251 2 C 0.000069 -0.000068 0.000404 0.005570 3 C 0.005567 0.000402 -0.000069 0.000068 4 C -0.036251 0.003127 0.000049 -0.000070 5 C 0.353812 -0.051232 0.005635 0.000395 6 C -0.050970 0.351701 -0.038479 0.003027 7 C 0.003037 -0.038482 0.351645 -0.050968 8 C 0.000396 0.005638 -0.051235 0.353861 9 H 0.000002 0.000006 -0.000185 -0.008766 10 H 0.000006 0.000003 0.000018 -0.000184 11 H -0.000185 0.000018 0.000003 0.000006 12 H -0.008766 -0.000184 0.000006 0.000002 13 H 0.598607 -0.001271 -0.000183 0.000017 14 H -0.001271 0.613637 -0.009090 -0.000182 15 H -0.000183 -0.009090 0.613751 -0.001271 16 H 0.000017 -0.000182 -0.001271 0.598505 Mulliken atomic charges: 1 1 C -0.131221 2 C -0.130875 3 C -0.130617 4 C -0.131505 5 C -0.131222 6 C -0.130874 7 C -0.130619 8 C -0.131505 9 H 0.136182 10 H 0.125932 11 H 0.125865 12 H 0.136240 13 H 0.136182 14 H 0.125931 15 H 0.125866 16 H 0.136241 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004960 2 C -0.004943 3 C -0.004752 4 C 0.004736 5 C 0.004960 6 C -0.004943 7 C -0.004753 8 C 0.004735 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.007115 2 C 0.013304 3 C 0.012991 4 C 0.007411 5 C 0.007114 6 C 0.013305 7 C 0.012989 8 C 0.007412 9 H -0.005610 10 H -0.014795 11 H -0.014868 12 H -0.005548 13 H -0.005608 14 H -0.014797 15 H -0.014867 16 H -0.005547 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001505 2 C -0.001492 3 C -0.001877 4 C 0.001863 5 C 0.001506 6 C -0.001492 7 C -0.001877 8 C 0.001865 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 848.8032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2127 Tot= 0.2127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2335 YY= -43.0837 ZZ= -48.5849 XY= -0.1898 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7339 YY= 1.8836 ZZ= -3.6175 XY= -0.1898 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 0.4503 XYY= -0.0001 XXY= 0.0001 XXZ= -1.6885 XZZ= 0.0000 YZZ= -0.0001 YYZ= 2.9944 XYZ= -5.9227 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -499.0172 YYYY= -497.3557 ZZZZ= -118.6588 XXXY= -8.7846 XXXZ= -0.0002 YYYX= 6.6844 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -177.0925 XXZZ= -102.6810 YYZZ= -102.3357 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.4371 N-N= 3.228059048032D+02 E-N=-1.361984183066D+03 KE= 3.064777637552D+02 Exact polarizability: 94.365 0.107 94.280 0.000 0.000 44.284 Approx polarizability: 156.828 0.117 156.736 0.000 0.000 64.187 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090249 -0.000834348 -0.000518519 2 6 -0.000430025 0.000629862 0.000344386 3 6 0.000456489 -0.000550321 0.000363973 4 6 -0.000817228 0.000135822 -0.000500252 5 6 0.000093809 0.000834665 -0.000519541 6 6 0.000426995 -0.000628715 0.000344168 7 6 -0.000454044 0.000549662 0.000366005 8 6 0.000813526 -0.000135933 -0.000502390 9 1 -0.000046902 0.000435721 0.000180521 10 1 0.000194034 -0.000310420 -0.000021982 11 1 -0.000165472 0.000268234 -0.000024881 12 1 0.000445489 -0.000197007 0.000177473 13 1 0.000046528 -0.000435753 0.000180684 14 1 -0.000193498 0.000309916 -0.000022085 15 1 0.000165858 -0.000268365 -0.000024902 16 1 -0.000445310 0.000196982 0.000177342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834665 RMS 0.000407106 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= 2 J= 1 Difference= 2.2250942823D-03 Isotropic polarizability= 77.64 Bohr**3. 1 2 3 1 0.943247D+02 2 0.168243D-04 0.943246D+02 3 -0.495012D-04 0.000000D+00 0.442827D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.4807743091D-07 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 10 D= 1.4651748539D-03 Max difference in off-diagonal hyperpolarizabilities= 8.8078853811D-03 ZYX Final packed hyperpolarizability: K= 1 block: 1 1 0.680037D-04 K= 2 block: 1 2 1 0.420970D-03 2 -0.260676D-03 0.849669D-03 K= 3 block: 1 2 3 1 -0.222518D+02 2 -0.563711D+02 0.222517D+02 3 0.173150D-03 -0.620970D-03 0.134753D-03 Full mass-weighted force constant matrix: Low frequencies --- -0.0009 0.0003 0.0009 7.4773 7.4813 20.0058 Low frequencies --- 175.6909 230.8982 262.5023 Diagonal vibrational polarizability: 2.2046019 2.2045769 4.8665833 Diagonal vibrational hyperpolarizability: 0.0004977 -0.0011542 -0.0005344 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 -- 175.6902 230.8981 262.5023 Red. masses -- 2.7431 3.6356 5.2658 Frc consts -- 0.0499 0.1142 0.2138 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 15.3694 0.0003 3.3712 Depolar (P) -- 0.6535 0.7215 0.7500 Depolar (U) -- 0.7905 0.8382 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 -0.11 -0.04 0.03 0.17 -0.21 0.04 0.03 2 6 0.07 0.05 0.11 0.05 0.01 0.17 -0.21 0.04 -0.03 3 6 0.07 0.05 0.11 -0.03 -0.04 -0.17 0.04 0.21 0.03 4 6 -0.05 0.07 -0.11 -0.01 0.05 -0.17 0.04 0.21 -0.03 5 6 -0.05 0.07 -0.11 0.04 -0.03 0.17 0.21 -0.04 0.03 6 6 -0.07 -0.05 0.11 -0.05 -0.01 0.17 0.21 -0.04 -0.03 7 6 -0.07 -0.05 0.11 0.03 0.04 -0.17 -0.04 -0.21 0.03 8 6 0.05 -0.07 -0.11 0.01 -0.05 -0.17 -0.04 -0.21 -0.03 9 1 0.09 -0.19 -0.25 -0.12 0.02 0.28 -0.17 0.20 0.08 10 1 0.15 0.14 0.25 0.12 -0.03 0.28 -0.23 -0.13 -0.08 11 1 0.19 0.09 0.25 -0.02 -0.12 -0.28 0.20 0.17 0.08 12 1 -0.14 0.15 -0.25 0.03 0.12 -0.28 -0.13 0.23 -0.08 13 1 -0.09 0.19 -0.25 0.12 -0.02 0.28 0.17 -0.20 0.08 14 1 -0.15 -0.14 0.25 -0.12 0.03 0.28 0.23 0.13 -0.08 15 1 -0.19 -0.09 0.25 0.02 0.12 -0.28 -0.20 -0.17 0.08 16 1 0.14 -0.15 -0.25 -0.03 -0.12 -0.28 0.13 -0.23 -0.08 4 5 6 A A A Frequencies -- 292.2808 358.8485 358.8567 Red. masses -- 3.7945 2.2720 2.2720 Frc consts -- 0.1910 0.1724 0.1724 IR Inten -- 1.2943 0.8318 0.8319 Raman Activ -- 5.2140 5.8566 5.8568 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 -0.10 0.15 -0.01 0.00 -0.06 -0.09 -0.03 0.06 0.11 2 6 0.14 0.10 -0.01 -0.02 -0.05 -0.08 -0.05 -0.05 -0.12 3 6 0.15 0.10 -0.01 0.06 0.03 0.11 0.06 0.00 0.09 4 6 0.10 -0.14 -0.01 -0.05 0.05 -0.12 0.05 -0.02 0.08 5 6 0.10 -0.15 -0.01 0.00 -0.06 0.09 -0.03 0.06 -0.11 6 6 -0.14 -0.10 -0.01 -0.02 -0.05 0.08 -0.05 -0.05 0.12 7 6 -0.15 -0.10 -0.01 0.06 0.03 -0.11 0.06 0.00 -0.09 8 6 -0.10 0.14 -0.01 -0.05 0.05 0.12 0.05 -0.02 -0.08 9 1 -0.20 0.16 0.16 -0.01 0.04 0.01 -0.11 0.26 0.38 10 1 0.25 0.07 0.16 0.04 0.05 0.04 -0.19 -0.20 -0.37 11 1 0.16 0.20 0.16 0.26 0.11 0.38 -0.04 -0.01 -0.01 12 1 0.07 -0.25 0.16 -0.20 0.19 -0.37 -0.05 0.04 -0.04 13 1 0.20 -0.16 0.16 -0.01 0.04 -0.01 -0.11 0.26 -0.38 14 1 -0.25 -0.07 0.16 0.04 0.05 -0.04 -0.19 -0.20 0.37 15 1 -0.16 -0.20 0.16 0.26 0.11 -0.38 -0.04 -0.01 0.01 16 1 -0.07 0.25 0.16 -0.20 0.19 0.37 -0.05 0.04 0.04 7 8 9 A A A Frequencies -- 651.6486 651.6509 668.8184 Red. masses -- 2.3204 2.3204 3.7518 Frc consts -- 0.5805 0.5805 0.9888 IR Inten -- 17.7059 17.7063 0.0003 Raman Activ -- 2.2230 2.2232 2.3176 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 0.09 -0.04 -0.03 -0.09 0.08 -0.06 0.06 0.09 0.14 2 6 0.07 -0.01 0.05 0.14 0.04 -0.06 0.02 -0.11 -0.14 3 6 -0.08 -0.09 0.06 -0.04 -0.09 -0.03 0.09 -0.06 0.14 4 6 -0.04 0.14 0.06 -0.01 -0.07 0.05 -0.11 -0.02 -0.14 5 6 0.09 -0.04 0.03 -0.09 0.08 0.06 -0.06 -0.09 0.14 6 6 0.07 -0.01 -0.05 0.14 0.04 0.06 -0.02 0.11 -0.14 7 6 -0.08 -0.09 -0.06 -0.04 -0.09 0.03 -0.09 0.06 0.14 8 6 -0.04 0.14 -0.06 -0.01 -0.07 -0.05 0.11 0.02 -0.14 9 1 -0.06 -0.07 0.17 -0.23 0.24 0.27 0.01 0.16 0.26 10 1 -0.10 0.05 -0.23 0.29 0.16 0.22 -0.05 -0.15 -0.26 11 1 -0.24 -0.23 -0.27 -0.07 0.06 0.17 0.16 -0.01 0.26 12 1 -0.16 0.29 -0.22 0.05 0.10 -0.23 -0.15 0.05 -0.26 13 1 -0.06 -0.07 -0.17 -0.23 0.24 -0.27 -0.01 -0.16 0.26 14 1 -0.10 0.05 0.23 0.29 0.16 -0.22 0.05 0.15 -0.26 15 1 -0.24 -0.23 0.27 -0.07 0.06 -0.17 -0.16 0.01 0.26 16 1 -0.16 0.29 0.22 0.05 0.10 0.23 0.15 -0.05 -0.26 10 11 12 A A A Frequencies -- 685.9165 782.8743 816.6298 Red. masses -- 1.2356 2.0143 2.4728 Frc consts -- 0.3425 0.7274 0.9716 IR Inten -- 75.5702 0.0000 14.2410 Raman Activ -- 6.8290 12.5199 2.2846 Depolar (P) -- 0.7500 0.5825 0.7500 Depolar (U) -- 0.8571 0.7362 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.02 -0.08 0.07 -0.01 -0.13 0.02 -0.03 2 6 0.03 0.03 0.02 -0.10 -0.04 0.01 0.13 -0.01 -0.03 3 6 0.04 0.02 0.02 -0.07 -0.08 0.01 0.12 0.01 0.03 4 6 0.03 -0.03 0.02 0.04 -0.10 -0.01 -0.11 0.03 -0.04 5 6 0.02 -0.04 0.02 0.08 -0.07 -0.01 -0.13 0.02 0.03 6 6 -0.03 -0.03 0.02 0.10 0.04 0.01 0.13 -0.01 0.03 7 6 -0.04 -0.02 0.02 0.07 0.08 0.01 0.12 0.01 -0.03 8 6 -0.03 0.03 0.02 -0.04 0.10 -0.01 -0.11 0.03 0.04 9 1 0.07 -0.20 -0.28 0.04 -0.09 -0.32 -0.12 -0.25 -0.22 10 1 -0.13 -0.16 -0.28 0.07 0.07 0.32 0.01 -0.28 -0.27 11 1 -0.20 -0.07 -0.28 0.09 0.04 0.32 -0.08 -0.09 -0.28 12 1 -0.16 0.13 -0.28 -0.07 0.07 -0.32 0.00 -0.11 0.23 13 1 -0.07 0.20 -0.28 -0.04 0.09 -0.32 -0.12 -0.25 0.22 14 1 0.13 0.16 -0.28 -0.07 -0.07 0.32 0.01 -0.28 0.27 15 1 0.20 0.07 -0.28 -0.09 -0.04 0.32 -0.08 -0.09 0.28 16 1 0.16 -0.13 -0.28 0.07 -0.07 -0.32 0.00 -0.11 -0.23 13 14 15 A A A Frequencies -- 816.6318 893.1500 941.4222 Red. masses -- 2.4727 2.6067 3.9100 Frc consts -- 0.9716 1.2251 2.0417 IR Inten -- 14.2418 0.0000 0.0000 Raman Activ -- 2.2844 32.2915 0.0000 Depolar (P) -- 0.7500 0.2335 0.2092 Depolar (U) -- 0.8571 0.3786 0.3460 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 -0.03 -0.06 0.03 -0.12 -0.15 0.08 -0.08 2 6 0.03 0.11 0.04 -0.06 0.00 0.12 0.16 0.02 -0.08 3 6 0.02 0.13 -0.03 -0.03 -0.06 0.12 -0.08 -0.15 0.08 4 6 -0.01 -0.13 -0.03 0.00 -0.06 -0.12 -0.02 0.16 0.08 5 6 0.01 -0.12 0.03 0.06 -0.03 -0.12 0.15 -0.08 -0.08 6 6 0.03 0.11 -0.04 0.06 0.00 0.12 -0.16 -0.02 -0.08 7 6 0.02 0.13 0.03 0.03 0.06 0.12 0.08 0.15 0.08 8 6 -0.01 -0.13 0.03 0.00 0.06 -0.12 0.02 -0.16 0.08 9 1 -0.09 0.08 0.28 -0.21 0.14 0.20 -0.19 0.22 0.10 10 1 -0.11 0.00 -0.23 -0.25 -0.06 -0.20 0.26 0.13 0.10 11 1 -0.25 0.12 -0.22 -0.14 -0.21 -0.20 -0.22 -0.19 -0.10 12 1 -0.28 -0.01 -0.27 0.06 -0.25 0.20 -0.13 0.26 -0.10 13 1 -0.09 0.08 -0.28 0.21 -0.14 0.20 0.19 -0.22 0.10 14 1 -0.11 0.00 0.23 0.25 0.06 -0.20 -0.26 -0.13 0.10 15 1 -0.25 0.12 0.22 0.14 0.21 -0.20 0.22 0.19 -0.10 16 1 -0.28 -0.01 0.27 -0.06 0.25 0.20 0.13 -0.26 -0.10 16 17 18 A A A Frequencies -- 964.5746 964.5752 978.8999 Red. masses -- 2.5513 2.5512 1.3381 Frc consts -- 1.3985 1.3985 0.7554 IR Inten -- 1.3785 1.3787 0.0001 Raman Activ -- 0.7288 0.7287 16.8320 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 -0.02 -0.06 -0.05 -0.06 0.09 -0.13 0.01 -0.06 -0.02 2 6 -0.05 -0.08 0.02 -0.08 -0.02 0.14 0.03 0.05 0.02 3 6 0.09 0.06 -0.13 0.06 -0.02 0.05 -0.06 -0.01 -0.02 4 6 -0.02 0.08 0.14 0.08 -0.05 -0.02 0.05 -0.03 0.02 5 6 -0.02 -0.06 0.05 -0.06 0.09 0.13 -0.01 0.06 -0.02 6 6 -0.05 -0.08 -0.02 -0.08 -0.02 -0.14 -0.03 -0.05 0.02 7 6 0.09 0.06 0.13 0.06 -0.02 -0.05 0.06 0.01 -0.02 8 6 -0.02 0.08 -0.14 0.08 -0.05 0.02 -0.05 0.03 0.02 9 1 -0.20 0.02 0.28 0.03 0.26 -0.16 -0.14 0.08 0.31 10 1 0.14 -0.17 0.32 -0.15 -0.20 0.02 -0.16 -0.02 -0.31 11 1 0.26 -0.03 -0.16 -0.02 -0.20 -0.28 0.08 0.14 0.31 12 1 -0.20 0.15 0.02 0.17 0.14 -0.32 -0.02 0.16 -0.31 13 1 -0.20 0.02 -0.28 0.03 0.26 0.16 0.14 -0.08 0.31 14 1 0.14 -0.17 -0.32 -0.15 -0.20 -0.02 0.16 0.02 -0.31 15 1 0.26 -0.03 0.16 -0.02 -0.20 0.28 -0.08 -0.14 0.31 16 1 -0.20 0.15 -0.02 0.17 0.14 0.32 0.02 -0.16 -0.31 19 20 21 A A A Frequencies -- 997.2029 997.2042 1007.2904 Red. masses -- 1.2919 1.2919 1.3889 Frc consts -- 0.7569 0.7569 0.8303 IR Inten -- 0.6435 0.6435 0.0000 Raman Activ -- 0.0048 0.0048 0.0001 Depolar (P) -- 0.7500 0.7500 0.1996 Depolar (U) -- 0.8571 0.8571 0.3328 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.03 -0.03 -0.07 0.04 -0.04 -0.03 2 6 -0.03 -0.02 -0.07 -0.02 0.00 0.01 -0.05 -0.02 -0.03 3 6 0.03 0.03 0.07 0.00 -0.01 0.03 0.04 0.04 0.03 4 6 0.00 -0.02 -0.01 -0.02 0.03 -0.07 0.02 -0.05 0.03 5 6 0.01 0.00 -0.03 0.03 -0.03 0.07 -0.04 0.04 -0.03 6 6 -0.03 -0.02 0.07 -0.02 0.00 -0.01 0.05 0.02 -0.03 7 6 0.03 0.03 -0.07 0.00 -0.01 -0.03 -0.04 -0.04 0.03 8 6 0.00 -0.02 0.01 -0.02 0.03 0.07 -0.02 0.05 0.03 9 1 0.06 -0.02 -0.08 -0.11 0.29 0.37 -0.07 0.17 0.29 10 1 0.22 0.22 0.38 -0.01 0.07 0.03 0.13 0.13 0.29 11 1 -0.29 -0.11 -0.37 -0.02 -0.06 -0.08 -0.17 -0.07 -0.29 12 1 -0.07 -0.01 -0.03 0.22 -0.22 0.38 -0.13 0.13 -0.29 13 1 0.06 -0.02 0.08 -0.11 0.29 -0.37 0.07 -0.17 0.29 14 1 0.22 0.22 -0.38 -0.01 0.07 -0.03 -0.13 -0.13 0.29 15 1 -0.29 -0.11 0.37 -0.02 -0.06 0.08 0.17 0.07 -0.29 16 1 -0.07 -0.01 0.03 0.22 -0.22 -0.38 0.13 -0.13 -0.29 22 23 24 A A A Frequencies -- 1054.4934 1253.6462 1256.0219 Red. masses -- 1.8174 1.1428 1.0231 Frc consts -- 1.1907 1.0582 0.9510 IR Inten -- 0.0000 0.4192 0.0000 Raman Activ -- 0.0405 44.2941 2.8610 Depolar (P) -- 0.7500 0.7500 0.5217 Depolar (U) -- 0.8571 0.8571 0.6857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.08 0.03 0.03 0.01 0.01 0.00 -0.01 2 6 0.00 0.06 -0.08 -0.01 0.04 0.01 0.01 0.00 0.01 3 6 -0.06 0.02 0.08 0.03 -0.03 0.01 0.00 0.01 0.01 4 6 0.06 0.00 -0.08 0.04 0.01 0.01 0.00 0.01 -0.01 5 6 0.02 0.06 0.08 -0.03 -0.03 0.01 -0.01 0.00 -0.01 6 6 0.00 -0.06 -0.08 0.01 -0.04 0.01 -0.01 0.00 0.01 7 6 0.06 -0.02 0.08 -0.03 0.03 0.01 0.00 -0.01 0.01 8 6 -0.06 0.00 -0.08 -0.04 -0.01 0.01 0.00 -0.01 -0.01 9 1 -0.09 -0.33 0.00 0.21 0.26 -0.11 0.18 0.29 -0.08 10 1 0.03 0.34 0.00 -0.10 0.32 -0.11 0.06 -0.34 0.08 11 1 -0.33 0.09 0.00 0.26 -0.21 -0.11 -0.29 0.18 0.08 12 1 0.34 -0.03 0.00 0.32 0.10 -0.11 0.34 0.06 -0.08 13 1 0.09 0.33 0.00 -0.21 -0.26 -0.11 -0.18 -0.29 -0.08 14 1 -0.03 -0.34 0.00 0.10 -0.32 -0.11 -0.06 0.34 0.08 15 1 0.33 -0.09 0.00 -0.26 0.21 -0.11 0.29 -0.18 0.08 16 1 -0.34 0.03 0.00 -0.32 -0.10 -0.11 -0.34 -0.06 -0.08 25 26 27 A A A Frequencies -- 1269.9553 1269.9566 1399.8037 Red. masses -- 1.0758 1.0758 1.2271 Frc consts -- 1.0222 1.0222 1.4166 IR Inten -- 0.8340 0.8340 0.0000 Raman Activ -- 1.8024 1.8024 0.0000 Depolar (P) -- 0.7500 0.7500 0.0053 Depolar (U) -- 0.8571 0.8571 0.0106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.02 -0.02 0.00 0.02 0.04 -0.02 2 6 -0.01 0.03 0.00 -0.02 0.00 -0.01 -0.01 0.04 -0.02 3 6 0.02 -0.02 0.00 0.01 0.02 0.01 -0.04 0.02 0.02 4 6 0.00 -0.02 0.01 0.03 0.01 0.00 -0.04 -0.01 0.02 5 6 -0.02 0.01 -0.01 -0.02 -0.02 0.00 -0.02 -0.04 -0.02 6 6 -0.01 0.03 0.00 -0.02 0.00 0.01 0.01 -0.04 -0.02 7 6 0.02 -0.02 0.00 0.01 0.02 -0.01 0.04 -0.02 0.02 8 6 0.00 -0.02 -0.01 0.03 0.01 0.00 0.04 0.01 0.02 9 1 -0.07 -0.08 0.01 -0.27 -0.39 0.13 -0.19 -0.28 0.10 10 1 -0.11 0.46 -0.13 -0.03 0.10 -0.01 0.08 -0.33 0.10 11 1 0.39 -0.27 -0.13 -0.08 0.07 0.01 0.28 -0.19 -0.10 12 1 -0.10 -0.03 0.01 0.46 0.11 -0.13 0.33 0.08 -0.10 13 1 -0.07 -0.08 -0.01 -0.27 -0.39 -0.13 0.19 0.28 0.10 14 1 -0.11 0.46 0.13 -0.03 0.10 0.01 -0.08 0.33 0.10 15 1 0.39 -0.27 0.13 -0.08 0.07 -0.01 -0.28 0.19 -0.10 16 1 -0.10 -0.03 -0.01 0.46 0.11 0.13 -0.33 -0.08 -0.10 28 29 30 A A A Frequencies -- 1449.8676 1449.8683 1489.0641 Red. masses -- 1.4335 1.4335 1.8206 Frc consts -- 1.7754 1.7754 2.3785 IR Inten -- 0.0003 0.0003 0.0000 Raman Activ -- 0.9909 0.9909 32.8348 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 -0.01 0.03 -0.02 0.02 0.08 -0.05 0.01 0.08 -0.05 2 6 -0.01 -0.08 0.05 -0.02 0.00 0.00 -0.02 -0.08 0.05 3 6 0.08 -0.02 -0.05 -0.03 -0.01 0.02 0.08 -0.01 -0.05 4 6 0.00 0.02 0.00 0.08 -0.01 -0.05 -0.08 0.02 0.05 5 6 -0.01 0.03 0.02 0.02 0.08 0.05 -0.01 -0.08 -0.05 6 6 -0.01 -0.08 -0.05 -0.02 0.00 0.00 0.02 0.08 0.05 7 6 0.08 -0.02 0.05 -0.03 -0.01 -0.02 -0.08 0.01 -0.05 8 6 0.00 0.02 0.00 0.08 -0.01 0.05 0.08 -0.02 0.05 9 1 -0.02 0.01 -0.02 -0.29 -0.37 0.14 -0.22 -0.24 0.09 10 1 -0.14 0.41 -0.12 0.03 -0.17 0.08 -0.12 0.31 -0.09 11 1 -0.37 0.29 0.14 -0.01 -0.02 0.02 -0.24 0.22 0.09 12 1 -0.17 -0.03 0.08 -0.41 -0.14 0.12 0.31 0.12 -0.09 13 1 -0.02 0.01 0.02 -0.29 -0.37 -0.14 0.22 0.24 0.09 14 1 -0.14 0.41 0.12 0.03 -0.17 -0.08 0.12 -0.31 -0.09 15 1 -0.37 0.29 -0.14 -0.01 -0.02 -0.02 0.24 -0.22 0.09 16 1 -0.17 -0.03 -0.08 -0.41 -0.14 -0.12 -0.31 -0.12 -0.09 31 32 33 A A A Frequencies -- 1713.1940 1713.1955 1720.9864 Red. masses -- 7.1547 7.1547 4.7912 Frc consts -- 12.3723 12.3724 8.3608 IR Inten -- 1.5614 1.5613 0.6064 Raman Activ -- 6.4965 6.4962 0.8631 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 -0.04 -0.11 0.03 -0.28 -0.21 0.03 0.18 0.11 -0.01 2 6 -0.16 0.32 -0.04 0.08 -0.02 -0.01 -0.12 0.17 -0.01 3 6 0.21 -0.28 -0.03 -0.11 0.04 0.03 0.11 -0.18 -0.01 4 6 0.02 0.08 0.01 0.32 0.16 -0.04 0.17 0.12 -0.01 5 6 -0.04 -0.11 -0.03 -0.28 -0.21 -0.03 -0.18 -0.11 -0.01 6 6 -0.16 0.32 0.04 0.08 -0.02 0.01 0.12 -0.17 -0.01 7 6 0.21 -0.28 0.03 -0.11 0.04 -0.03 -0.11 0.18 -0.01 8 6 0.02 0.08 -0.01 0.32 0.16 0.04 -0.17 -0.12 -0.01 9 1 0.01 -0.06 -0.05 0.03 0.25 -0.19 -0.06 -0.22 0.17 10 1 -0.04 -0.20 0.20 0.06 0.15 -0.04 -0.02 -0.23 0.17 11 1 -0.26 0.03 0.19 -0.06 -0.01 -0.05 -0.22 0.06 0.17 12 1 -0.15 0.06 0.04 -0.20 0.04 0.20 -0.23 0.02 0.17 13 1 0.01 -0.06 0.05 0.03 0.26 0.19 0.06 0.22 0.17 14 1 -0.04 -0.20 -0.20 0.06 0.15 0.04 0.02 0.23 0.17 15 1 -0.25 0.03 -0.19 -0.06 -0.01 0.05 0.22 -0.06 0.17 16 1 -0.15 0.06 -0.04 -0.20 0.04 -0.20 0.23 -0.02 0.17 34 35 36 A A A Frequencies -- 1736.4315 3120.0538 3123.6911 Red. masses -- 10.9943 1.0808 1.0820 Frc consts -- 19.5313 6.1988 6.2201 IR Inten -- 0.0000 0.0000 1.5250 Raman Activ -- 165.0796 0.0006 72.4816 Depolar (P) -- 0.0811 0.0282 0.7500 Depolar (U) -- 0.1501 0.0549 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.24 -0.06 -0.02 0.01 -0.01 -0.03 0.01 -0.02 2 6 0.12 -0.31 0.06 0.02 0.00 -0.01 0.02 0.00 -0.01 3 6 -0.24 0.23 0.06 -0.01 -0.02 0.01 0.00 0.00 0.00 4 6 0.31 0.12 -0.06 0.00 0.02 0.01 0.00 -0.03 -0.02 5 6 -0.23 -0.24 -0.06 0.02 -0.01 -0.01 -0.03 0.01 0.02 6 6 -0.12 0.31 0.06 -0.02 0.00 -0.01 0.02 0.00 0.01 7 6 0.24 -0.23 0.06 0.01 0.02 0.01 0.00 0.00 0.00 8 6 -0.31 -0.12 -0.06 0.00 -0.02 0.01 0.00 -0.03 0.02 9 1 0.05 -0.07 0.07 0.28 -0.12 0.18 0.39 -0.18 0.25 10 1 0.07 0.05 -0.07 -0.30 -0.01 0.18 -0.19 -0.01 0.11 11 1 0.07 0.05 -0.07 0.12 0.28 -0.18 0.00 -0.01 0.01 12 1 -0.05 0.07 0.07 0.01 -0.30 -0.18 -0.02 0.38 0.22 13 1 -0.05 0.07 0.07 -0.28 0.12 0.18 0.39 -0.18 -0.25 14 1 -0.07 -0.05 -0.07 0.30 0.01 0.18 -0.19 -0.01 -0.11 15 1 -0.07 -0.05 -0.07 -0.12 -0.28 -0.18 0.00 -0.01 -0.01 16 1 0.05 -0.07 0.07 -0.01 0.30 -0.18 -0.02 0.38 -0.22 37 38 39 A A A Frequencies -- 3123.6939 3129.4963 3140.0209 Red. masses -- 1.0820 1.0829 1.0914 Frc consts -- 6.2201 6.2487 6.3400 IR Inten -- 1.5246 0.0009 45.2771 Raman Activ -- 72.4857 203.4256 107.8108 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 0.02 -0.01 0.01 0.03 -0.01 0.01 2 6 -0.03 0.00 0.02 0.03 0.00 -0.01 -0.03 0.00 0.01 3 6 0.01 0.03 -0.02 -0.01 -0.02 0.01 -0.01 -0.03 0.01 4 6 0.00 -0.02 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.01 5 6 0.00 0.00 0.00 -0.02 0.01 0.01 -0.03 0.01 0.01 6 6 -0.03 0.00 -0.02 -0.03 0.00 -0.01 0.03 0.00 0.01 7 6 0.01 0.03 0.02 0.01 0.02 0.01 0.01 0.03 0.01 8 6 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 -0.03 0.01 9 1 -0.01 0.00 -0.01 -0.28 0.13 -0.18 -0.28 0.12 -0.18 10 1 0.38 0.02 -0.22 -0.30 -0.02 0.18 0.31 0.01 -0.18 11 1 -0.18 -0.39 0.25 0.13 0.28 -0.18 0.12 0.28 -0.17 12 1 -0.01 0.19 0.11 -0.02 0.30 0.18 0.01 -0.31 -0.18 13 1 -0.01 0.00 0.01 0.28 -0.13 -0.18 0.28 -0.12 -0.17 14 1 0.38 0.02 0.22 0.30 0.02 0.18 -0.31 -0.01 -0.18 15 1 -0.18 -0.39 -0.25 -0.13 -0.28 -0.18 -0.12 -0.28 -0.18 16 1 -0.01 0.19 -0.11 0.02 -0.30 0.18 -0.01 0.31 -0.18 40 41 42 A A A Frequencies -- 3147.3938 3147.3965 3154.6150 Red. masses -- 1.0933 1.0933 1.0945 Frc consts -- 6.3811 6.3811 6.4172 IR Inten -- 89.9059 89.9047 0.0000 Raman Activ -- 94.9838 94.9868 617.7065 Depolar (P) -- 0.7500 0.7500 0.0244 Depolar (U) -- 0.8571 0.8571 0.0477 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 0.00 0.00 0.00 -0.03 0.01 -0.01 2 6 0.02 0.00 -0.01 0.04 0.00 -0.02 -0.03 0.00 0.01 3 6 0.00 0.00 0.00 0.01 0.04 -0.02 -0.01 -0.03 0.01 4 6 0.00 -0.04 -0.02 0.00 0.02 0.01 0.00 -0.03 -0.01 5 6 0.04 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.01 -0.01 6 6 0.02 0.00 0.01 0.04 0.00 0.02 0.03 0.00 0.01 7 6 0.00 0.00 0.00 0.01 0.04 0.02 0.01 0.03 0.01 8 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.00 0.03 -0.01 9 1 -0.39 0.18 -0.25 -0.02 0.01 -0.01 0.28 -0.13 0.18 10 1 -0.19 -0.01 0.11 -0.39 -0.02 0.22 0.31 0.01 -0.18 11 1 0.01 0.02 -0.01 -0.18 -0.39 0.25 0.13 0.28 -0.18 12 1 -0.02 0.39 0.22 0.01 -0.19 -0.11 -0.01 0.31 0.18 13 1 -0.39 0.18 0.25 -0.02 0.01 0.01 -0.28 0.13 0.18 14 1 -0.19 -0.01 -0.11 -0.39 -0.02 -0.22 -0.31 -0.01 -0.18 15 1 0.01 0.02 0.01 -0.18 -0.39 -0.25 -0.13 -0.28 -0.18 16 1 -0.02 0.39 -0.22 0.01 -0.19 0.11 0.01 -0.31 0.18 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 672.90818 672.911841203.33675 X 1.00000 -0.00302 0.00000 Y 0.00302 1.00000 0.00000 Z 0.00000 0.00000 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) 0.12872 0.12871 0.07198 Rotational constants (GHZ): 2.68200 2.68199 1.49978 Zero-point vibrational energy 349072.8 (Joules/Mol) 83.43040 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 252.78 332.21 377.68 420.53 516.30 (Kelvin) 516.31 937.58 937.58 962.28 986.88 1126.38 1174.95 1174.95 1285.04 1354.49 1387.81 1387.81 1408.42 1434.75 1434.75 1449.26 1517.18 1803.72 1807.13 1827.18 1827.18 2014.00 2086.03 2086.03 2142.43 2464.90 2464.90 2476.11 2498.33 4489.06 4494.29 4494.29 4502.64 4517.78 4528.39 4528.40 4538.78 Zero-point correction= 0.132955 (Hartree/Particle) Thermal correction to Energy= 0.139697 Thermal correction to Enthalpy= 0.140641 Thermal correction to Gibbs Free Energy= 0.102445 Sum of electronic and zero-point Energies= -309.450588 Sum of electronic and thermal Energies= -309.443846 Sum of electronic and thermal Enthalpies= -309.442902 Sum of electronic and thermal Free Energies= -309.481098 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.661 26.506 80.389 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.790 Vibrational 85.884 20.544 12.762 Vibration 1 0.628 1.872 2.374 Vibration 2 0.653 1.794 1.872 Vibration 3 0.670 1.742 1.645 Vibration 4 0.688 1.688 1.461 Vibration 5 0.734 1.557 1.127 Vibration 6 0.734 1.557 1.127 Q Log10(Q) Ln(Q) Total Bot 0.755935D-47 -47.121516 -108.501299 Total V=0 0.107974D+15 14.033320 32.312913 Vib (Bot) 0.685631D-60 -60.163910 -138.532522 Vib (Bot) 1 0.114489D+01 0.058764 0.135309 Vib (Bot) 2 0.852674D+00 -0.069217 -0.159377 Vib (Bot) 3 0.739010D+00 -0.131350 -0.302444 Vib (Bot) 4 0.653463D+00 -0.184779 -0.425469 Vib (Bot) 5 0.511166D+00 -0.291438 -0.671062 Vib (Bot) 6 0.511151D+00 -0.291451 -0.671090 Vib (V=0) 0.979323D+01 0.990926 2.281691 Vib (V=0) 1 0.174931D+01 0.242867 0.559221 Vib (V=0) 2 0.148846D+01 0.172737 0.397742 Vib (V=0) 3 0.139226D+01 0.143722 0.330931 Vib (V=0) 4 0.132281D+01 0.121497 0.279757 Vib (V=0) 5 0.121505D+01 0.084593 0.194782 Vib (V=0) 6 0.121504D+01 0.084589 0.194773 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.264239D+06 5.421997 12.484609 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218241 -0.000755424 -0.000309048 2 6 0.000614779 0.000500057 0.000311292 3 6 -0.000479178 0.000564248 -0.000414742 4 6 0.000339437 -0.000782378 0.000019257 5 6 -0.000145729 0.000136943 0.000823047 6 6 -0.000266277 0.000092332 -0.000801711 7 6 0.000839404 0.000059643 -0.000100286 8 6 -0.000683209 0.000184574 0.000472522 9 1 0.000090018 0.000252686 0.000200633 10 1 -0.000205243 -0.000220225 -0.000247552 11 1 0.000248184 -0.000202662 0.000097435 12 1 -0.000263312 0.000287061 -0.000000843 13 1 -0.000009550 -0.000115151 -0.000314622 14 1 0.000126832 0.000086754 0.000357678 15 1 -0.000328437 0.000065591 0.000015990 16 1 0.000340522 -0.000154050 -0.000109051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839404 RMS 0.000377056 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000218( 1) -0.000755( 17) -0.000309( 33) 2 C 0.000615( 2) 0.000500( 18) 0.000311( 34) 3 C -0.000479( 3) 0.000564( 19) -0.000415( 35) 4 C 0.000339( 4) -0.000782( 20) 0.000019( 36) 5 C -0.000146( 5) 0.000137( 21) 0.000823( 37) 6 C -0.000266( 6) 0.000092( 22) -0.000802( 38) 7 C 0.000839( 7) 0.000060( 23) -0.000100( 39) 8 C -0.000683( 8) 0.000185( 24) 0.000473( 40) 9 H 0.000090( 9) 0.000253( 25) 0.000201( 41) 10 H -0.000205( 10) -0.000220( 26) -0.000248( 42) 11 H 0.000248( 11) -0.000203( 27) 0.000097( 43) 12 H -0.000263( 12) 0.000287( 28) -0.000001( 44) 13 H -0.000010( 13) -0.000115( 29) -0.000315( 45) 14 H 0.000127( 14) 0.000087( 30) 0.000358( 46) 15 H -0.000328( 15) 0.000066( 31) 0.000016( 47) 16 H 0.000341( 16) -0.000154( 32) -0.000109( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000839404 RMS 0.000377056 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 --- 0.00302 0.00675 0.01047 0.01080 0.01080 Eigenvalues --- 0.01178 0.03746 0.03746 0.04611 0.04719 Eigenvalues --- 0.05564 0.05655 0.05867 0.05867 0.07978 Eigenvalues --- 0.07978 0.08661 0.09914 0.11345 0.15032 Eigenvalues --- 0.15032 0.16305 0.19390 0.20103 0.20104 Eigenvalues --- 0.21626 0.24727 0.33053 0.33053 0.51883 Eigenvalues --- 0.55269 0.71624 0.71624 0.84619 0.86819 Eigenvalues --- 0.88337 0.88337 0.94034 1.38784 1.38784 Eigenvalues --- 1.39865 1.41072 Angle between quadratic step and forces= 62.27 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000000 0.000001 -0.000003 0.000006 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.65541 -0.00022 0.00000 -0.00123 -0.00123 -2.65664 Y1 1.39571 -0.00076 0.00000 -0.00120 -0.00119 1.39452 Z1 -1.38659 -0.00031 0.00000 0.00007 0.00008 -1.38651 X2 -2.52544 0.00061 0.00000 0.00049 0.00051 -2.52494 Y2 1.62099 0.00050 0.00000 0.00086 0.00087 1.62186 Z2 1.38539 0.00031 0.00000 0.00035 0.00037 1.38576 X3 -0.45038 -0.00048 0.00000 -0.00008 -0.00006 -0.45044 Y3 1.61858 0.00056 0.00000 0.00168 0.00168 1.62026 Z3 2.84590 -0.00041 0.00000 -0.00043 -0.00043 2.84547 X4 2.20279 0.00034 0.00000 0.00052 0.00054 2.20333 Y4 1.39295 -0.00078 0.00000 -0.00084 -0.00086 1.39209 Z4 2.03274 0.00002 0.00000 0.00037 0.00036 2.03310 X5 3.22905 -0.00015 0.00000 0.00009 0.00009 3.22914 Y5 -0.41019 0.00014 0.00000 -0.00075 -0.00077 -0.41095 Z5 0.57175 0.00082 0.00000 0.00155 0.00154 0.57329 X6 1.95306 -0.00027 0.00000 0.00000 -0.00001 1.95304 Y6 -2.60437 0.00009 0.00000 -0.00003 -0.00003 -2.60441 Z6 -0.57232 -0.00080 0.00000 -0.00104 -0.00105 -0.57337 X7 -0.12326 0.00084 0.00000 0.00123 0.00121 -0.12205 Y7 -2.60413 0.00006 0.00000 0.00030 0.00030 -2.60383 Z7 -2.03105 -0.00010 0.00000 -0.00119 -0.00119 -2.03225 X8 -1.63040 -0.00068 0.00000 -0.00100 -0.00102 -1.63142 Y8 -0.40955 0.00018 0.00000 0.00000 0.00001 -0.40954 Z8 -2.84583 0.00047 0.00000 0.00033 0.00034 -2.84549 X9 -3.85382 0.00009 0.00000 0.00469 0.00469 -3.84913 Y9 2.79285 0.00025 0.00000 0.00611 0.00613 2.79898 Z9 -2.31718 0.00020 0.00000 0.00308 0.00310 -2.31408 X10 -4.33223 -0.00021 0.00000 -0.00310 -0.00307 -4.33530 Y10 1.97400 -0.00022 0.00000 -0.00862 -0.00860 1.96541 Z10 2.31548 -0.00025 0.00000 -0.00264 -0.00261 2.31287 X11 -0.71525 0.00025 0.00000 0.00390 0.00394 -0.71131 Y11 1.96982 -0.00020 0.00000 -0.00708 -0.00707 1.96275 Z11 4.86100 0.00010 0.00000 0.00178 0.00178 4.86279 X12 3.48444 -0.00026 0.00000 -0.00447 -0.00444 3.47999 Y12 2.78843 0.00029 0.00000 0.00695 0.00693 2.79536 Z12 2.84772 0.00000 0.00000 -0.00470 -0.00471 2.84300 X13 5.27303 -0.00001 0.00000 -0.00107 -0.00107 5.27196 Y13 -0.35457 -0.00012 0.00000 0.00012 0.00009 -0.35448 Z13 0.30121 -0.00031 0.00000 -0.00823 -0.00826 0.29295 X14 2.91507 0.00013 0.00000 -0.00165 -0.00168 2.91339 Y14 -4.40876 0.00009 0.00000 0.00046 0.00044 -4.40832 Z14 -0.30239 0.00036 0.00000 0.00937 0.00936 -0.29303 X15 -0.70397 -0.00033 0.00000 -0.00751 -0.00755 -0.71152 Y15 -4.40813 0.00007 0.00000 0.00088 0.00089 -4.40724 Z15 -2.84500 0.00002 0.00000 0.00334 0.00335 -2.84165 X16 -2.06724 0.00034 0.00000 0.00919 0.00916 -2.05808 Y16 -0.35362 -0.00015 0.00000 0.00117 0.00118 -0.35244 Z16 -4.86082 -0.00011 0.00000 -0.00202 -0.00201 -4.86283 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.009357 0.001800 NO RMS Displacement 0.003688 0.001200 NO Predicted change in Energy=-1.552014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C8H8|PCUSER|18-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||Cyclooctatetraene (COT)||0,1|C,-1.4 051848637,0.7385780191,-0.7337510096|C,-1.3364078985,0.8577893948,0.73 3115424|C,-0.238332151,0.8565174317,1.5059866799|C,1.1656670584,0.7371 155596,1.0756822718|C,1.7087374939,-0.2170610154,0.3025563551|C,1.0335 131897,-1.3781739497,-0.3028583037|C,-0.0652239384,-1.3780438924,-1.07 4787389|C,-0.8627718674,-0.216722759,-1.5059458124|H,-2.0393519388,1.4 779119468,-1.2261974918|H,-2.2925164686,1.0445964312,1.2252976788|H,-0 .3784952746,1.0423852181,2.5723316563|H,1.8438845886,1.4755713916,1.50 69469107|H,2.7903668894,-0.187632429,0.1593928976|H,1.5425882353,-2.33 30171132,-0.160018708|H,-0.3725226806,-2.3326807046,-1.5055073606|H,-1 .0939354883,-0.1871274734,-2.5722348796||Version=x86-Win32-G03RevB.04| State=1-A|HF=-309.5835429|RMSD=8.359e-009|RMSF=3.771e-004|Dipole=0.000 003,0.0000004,0.000002|DipoleDeriv=-0.1058751,-0.1001624,0.076183,-0.1 271079,0.0369218,-0.0482683,0.0663674,-0.0108404,0.0990932,0.1001477,- 0.0103679,-0.0790252,0.0170908,-0.1686035,0.0425359,-0.0416867,0.05262 32,0.0995525,0.0603581,-0.0459131,-0.028115,-0.0456366,-0.1685962,-0.0 01411,-0.0654928,0.0273329,0.1383777,0.1214476,0.0433923,-0.0152037,0. 0879155,0.0373024,0.1038814,-0.005523,0.0906977,-0.1276525,0.1361554,0 .0819002,-0.0190143,0.0647863,-0.0350003,0.1062567,-0.0624818,0.099840 6,-0.0710168,-0.0558726,-0.0442218,0.1021569,-0.027391,0.1573485,0.036 2264,0.118388,-0.0050418,-0.070376,0.0004852,0.0198218,0.0973302,-0.02 45052,0.1573636,0.0379863,0.0814313,0.0402579,-0.1277122,-0.0729729,-0 .1221177,0.0121008,-0.1223528,-0.0344189,-0.0250133,0.0559806,-0.04300 56,0.1384914,0.0143432,0.115835,-0.047568,0.1193776,-0.0057735,0.06243 83,-0.0806729,0.0436595,-0.0392823,-0.1018275,0.0535198,0.0777352,0.04 9629,0.1104678,-0.0105785,0.0777486,-0.048655,-0.0391662,0.0030762,0.0 277406,0.0400952,-0.0068854,0.1104897,-0.0503543,0.0400465,-0.0665508, -0.1442747,-0.0739809,-0.0800299,-0.0491096,-0.0990477,-0.0055435,-0.0 914038,-0.0160023,-0.0941199,0.0489949,-0.1641424,-0.0132534,0.0083037 ,-0.03253,0.0383066,-0.0613851,0.022374,-0.0315274,0.0951286,0.0086525 ,0.0655594,-0.0573562,0.0849518,-0.1342833,-0.0232143,-0.0386208,0.003 9501,0.0950993,0.0546964,-0.0259207,-0.0551018,-0.0070366,-0.1343314,- 0.0877165,-0.0740919,-0.0604392,0.0489293,0.0753092,0.0342179,-0.06341 14,0.068742,0.03835,0.0100202,-0.0777642,0.0018182,-0.1441862|Polar=85 .9418081,-14.4023193,69.5806495,11.9078195,20.4584431,77.4095054|Polar Deriv=-3.1475451,0.6752515,2.7278951,3.1830199,-2.0803286,-1.3481759,- 0.3447838,-0.6487128,5.5092104,-0.9507721,3.9790908,2.6090975,3.093041 4,-2.7380328,4.1012077,1.384915,3.5589298,10.9472219,-3.682114,-0.4814 89,-1.0168875,-5.0876158,-0.126311,-2.9367363,-2.9052024,-3.5726872,0. 742849,0.9954157,-2.0775347,-0.1073622,-6.2133906,0.9745917,-0.993349, -2.4091745,-2.9645147,-10.9545301,13.3483036,-2.418201,1.2752938,1.737 9093,1.6618986,5.0288499,0.1942945,3.1625533,0.7186124,-0.1184007,2.66 17717,-3.2290693,1.8528887,0.5621212,0.6246572,3.7972211,-1.0307988,-1 .4272305,-10.4500474,1.6978746,-4.7764243,0.7035528,-3.1097083,-1.2534 475,1.6619639,-3.5225502,5.5135796,-1.6775122,1.9621616,0.5924535,3.25 94317,-2.4476013,-1.1685996,-2.2554393,2.5336768,5.7431637,-4.2026083, -2.9071535,1.4177545,-0.9575363,-0.4321709,-0.1985502,-4.0310166,0.891 5497,-8.7371282,-1.8252728,-5.2855006,-3.1690227,-2.8783274,-0.5715051 ,-2.0709209,1.9051677,-4.6590354,-6.4430894,8.531905,1.8179651,1.21728 28,3.2567403,3.1325314,2.664822,1.9193632,-0.0359094,6.8197455,1.73838 07,2.9879817,1.7406497,1.7726579,-0.0537854,3.165634,4.9970393,0.64570 36,6.4348114,-10.3727731,1.7621623,-3.3908333,-3.7064649,-0.0309687,-1 .1372547,2.869028,-2.7969239,6.8178405,1.402076,1.0395274,0.7915015,-2 .0067365,3.1557879,-0.0638323,-3.3201157,0.7086238,-5.7284194,4.950381 8,-4.7810331,1.4642411,-1.7724789,0.1013689,5.2864327,-4.4361257,4.671 2818,-8.751422,-1.6868987,-2.6255625,-2.7891583,-0.4365621,0.2391932,- 2.038832,2.7761233,-2.7913119,1.4289549,-4.3243727,2.8617356,-2.317457 9,-2.8029365,0.6401387,-2.5540207,3.164838,-3.9291234,4.7035234,1.4354 445,-2.7739605,1.251113,-2.0836243,1.6396005,-1.5431408,-2.6685719,2.5 817597,-2.4812749,-9.2991506,2.3312147,-0.8274006,3.6716312,-0.943115, -2.347633,0.7776277,-1.3579002,1.1174248,-0.1459124,1.9058293,1.605650 1,3.0834734,-1.074568,0.5458669,-3.561631,1.0473828,2.4782309,0.007815 6,0.5488742,-0.2326406,2.1959712,-0.4344553,-1.3058385,1.4128576,-1.33 42011,1.1151984,-0.3767882,1.91951,0.9585147,0.8552087,-0.3044204,0.95 74028,-1.4487811,2.8156872,11.9909123,5.4305323,3.3362881,2.2314635,2. 7474949,1.4708158,1.2035089,2.3817047,3.9368091,4.6890416,1.7200716,2. 7596757,2.0380411,2.8803235,0.4689395,1.6595034,1.9160747,2.1067389,2. 0629624,13.0547503,0.0978956,0.5683836,-0.2326045,0.3587183,0.6478775, 0.7390273,1.5911812,-0.4633093,-0.125357,-0.8335285,-0.6757112,-1.4321 821,0.5452275,-0.2470273,2.2924667,0.554975,0.5779986,3.0848329,-2.885 276,3.4112109,0.7864041,0.4425291,0.9073025,-2.3155683,4.4761507,-9.66 80541,-0.0411741,0.2752446,-0.2292309,1.0035447,-0.7878472,0.6728092,0 .6481771,-2.2676311,-0.580665,-0.5787778,-2.4498046,-1.7896954,-1.3865 674,-0.9464301,-1.1761502,-0.4965143,-1.7783025,-9.6626718,-0.6979639, -4.1152279,-2.046995,-1.5534008,0.2828107,-2.9824735,-0.8842471,-2.703 9309,-2.0581443,-2.3511327,0.7936955,0.0378141,-2.3365193,0.295487,-1. 4809863,-0.5914938,0.2467848,-0.4644402,0.3546635,-1.779478,0.6595284, -1.1963462,0.109488,-0.6189057,-3.1692241,-0.1362548,-11.9909025|Hyper Polar=37.6588048,35.7879607,11.8937462,-64.6310465,17.0438782,9.696957 1,-17.099961,-49.5522165,28.8433807,0.0565604|PG=C01 [X(C8H8)]|NImag=0 ||0.35486325,-0.29467829,0.54822705,-0.01243057,0.12444035,0.64117424, -0.09187377,0.01288605,0.00255470,0.75384835,0.01465704,-0.07618506,-0 .01626256,-0.06858838,0.14890689,-0.01553988,-0.00585188,-0.24198164,0 .11460814,0.05022181,0.64137027,0.00697139,0.00000846,-0.00966536,-0.3 8544927,0.01520937,-0.18921364,0.72679984,-0.00391818,0.00756449,0.005 91832,0.00129979,-0.04691890,-0.01575582,-0.02516874,0.14888872,-0.025 27597,-0.00190674,-0.02606186,-0.20710812,-0.00595493,-0.24357053,0.12 419408,0.08067747,0.66857469,0.00133934,-0.00157804,-0.00664619,-0.033 45230,-0.00422827,0.00483156,-0.22889903,0.01055269,0.05181231,0.60044 502,-0.00245680,-0.00577575,0.00248255,0.00188965,0.00758859,-0.000614 00,0.00119033,-0.07620982,-0.01413069,-0.01743685,0.54710334,-0.000000 42,0.00309987,0.00359602,-0.01083236,0.00569260,0.01440023,0.03381490, -0.01936533,-0.10493414,-0.10076041,0.31976325,0.39657845,0.00042716,- 0.00021937,-0.00048110,0.00149747,0.00083113,0.00460052,-0.01542685,0. 02249128,0.01964874,-0.17493232,0.12390521,0.11086030,0.63331767,0.003 37679,-0.00281472,-0.00947080,0.00013678,-0.00228321,0.00962562,0.0047 5246,0.00542255,-0.00300714,0.10912347,-0.29575014,-0.20570499,-0.0508 8699,0.56400463,0.00067784,-0.00237120,-0.00409224,-0.00442499,-0.0039 6790,0.00077954,0.01873361,-0.00520629,-0.00152151,0.09349927,-0.19622 584,-0.20525587,-0.10662914,0.29584655,0.34693848,-0.00178259,-0.00172 660,0.00608986,-0.00333584,0.00118386,-0.00797691,0.00551358,0.0000851 9,-0.00011086,0.01493464,-0.00059849,0.00441660,-0.12926882,-0.0402916 6,-0.02975038,0.62547540,-0.00104145,0.00097946,0.00875208,-0.00239087 ,0.00098012,-0.00511669,0.00551212,-0.00213559,0.00189654,-0.00841125, -0.02442485,-0.01184111,-0.06061554,-0.18649085,-0.05610165,-0.0555953 7,0.57247658,-0.00126714,-0.00581256,0.00079721,-0.00239184,-0.0005988 5,-0.00411460,0.00263938,0.00477832,-0.00421842,-0.00881349,-0.0211407 1,-0.00197328,-0.03409433,-0.05345122,-0.09428099,0.30969692,0.0536319 8,0.34617623,-0.00140049,0.02000233,-0.00295992,-0.00239576,-0.0044431 2,0.00546378,-0.00731339,0.00014272,-0.00098180,0.00202367,0.00604862, -0.00262465,-0.01097428,-0.01528266,-0.01394677,-0.36694975,0.01483502 ,-0.21659200,0.57580965,0.01395749,-0.02444004,0.00387775,-0.00356227, -0.00215893,-0.00449127,0.00560961,0.00098894,0.00052019,-0.00789437,0 .00099060,0.00393085,-0.02305047,0.00139315,-0.01805611,0.00004554,-0. 10432819,-0.01585205,-0.03153461,0.57267821,0.01026875,-0.00655435,0.0 1431482,0.00271563,0.00159089,0.00371462,-0.00658166,-0.00133463,-0.00 015504,0.00472843,-0.00034267,-0.00302050,-0.01248037,-0.00199840,-0.0 0194478,-0.23340837,-0.00544975,-0.20466507,0.32745943,0.07045501,0.39 577340,-0.13624642,0.14256505,0.07937568,0.00915612,-0.00270317,0.0099 4424,0.00092815,0.00346144,-0.00422299,-0.00353849,0.00231709,0.002090 80,-0.00259523,-0.00466778,0.00282321,-0.01141098,0.02486801,-0.013837 24,-0.11845013,0.07319001,-0.03341731,0.31097439,0.15648213,-0.2965265 9,-0.17235968,0.00115769,0.00545428,-0.00550918,-0.00910168,-0.0022944 5,0.00312550,0.00778015,-0.00280488,-0.00633706,0.00075714,0.00605183, 0.00458364,0.00707637,0.00142975,0.01373396,0.06399964,-0.18667792,0.0 1975752,-0.26088828,0.56499730,0.09672549,-0.18308413,-0.24317154,0.01 083324,-0.02302677,-0.02607393,0.00479899,-0.00211947,0.00136019,0.000 92719,-0.00057608,-0.00012667,0.00167574,0.00076601,-0.00429680,-0.012 29183,0.01564550,-0.00148209,-0.03785968,0.03805244,-0.10490913,0.0092 3605,0.14813800,0.66815497,-0.13678078,0.11696614,-0.06628293,-0.00026 987,0.00161249,-0.00505426,0.00226350,-0.00041612,0.00081571,0.0006449 6,0.00013930,-0.00011268,0.00016181,0.00099892,0.00025901,-0.00063853, -0.00175056,-0.00044579,0.00975364,0.00530018,0.00196142,-0.00398415,0 .01032478,-0.01011419,0.13462076,0.11283571,-0.16750598,0.08232864,-0. 00240522,0.00540677,-0.00484163,0.00021726,-0.00095073,0.00004614,0.00 096121,-0.00013326,-0.00026110,0.00016099,0.00103649,0.00037595,-0.000 87094,-0.00213364,-0.00035470,0.00751627,0.00331636,-0.00326760,0.0165 2561,-0.01573137,0.00901339,-0.13035321,0.17858456,-0.07215969,0.08497 968,-0.11253714,-0.02138206,0.02005607,-0.01372065,0.00295808,0.000337 47,-0.00428057,0.00016924,0.00087396,0.00003563,-0.00050125,-0.0005858 8,-0.00029143,0.00029042,-0.00024063,0.00001690,-0.00086518,-0.0021284 2,-0.00142054,0.01167326,-0.01550128,0.00984944,0.07850978,-0.08475473 ,0.12012898,0.00435322,0.00022585,-0.00171455,-0.25876116,0.04373048,0 .10423379,-0.02440685,0.00494754,0.01283038,-0.00061584,0.00164574,-0. 00381002,-0.00064277,-0.00087969,-0.00008992,0.00032344,0.00025774,0.0 0019959,-0.00041868,0.00035741,-0.00017493,-0.00008512,-0.00111145,-0. 00035742,0.00051211,0.00022909,0.00061142,0.27989832,0.00424462,0.0007 5108,-0.00680418,0.04786394,-0.04560215,-0.01697093,-0.00124592,0.0046 8474,-0.00437050,-0.00058912,0.01368665,0.00011109,-0.00175317,-0.0021 2722,-0.00055864,0.00109091,0.00087159,0.00040899,-0.00046946,0.000931 50,-0.00022451,-0.00174105,0.00139113,0.00073382,-0.00019367,0.0005290 9,-0.00070584,-0.04804887,0.03342169,0.02799300,-0.00870848,-0.0137084 5,0.10946519,-0.02079619,-0.11246489,-0.01926419,0.00250691,0.00986093 ,-0.00142052,-0.00179461,-0.00142180,-0.00035550,0.00013427,0.00001741 ,-0.00026234,-0.00072608,-0.00029363,0.00068023,0.00057942,0.00003886, -0.00116768,0.00273816,-0.00427368,-0.00091558,0.00018148,0.00080824,- 0.11238039,0.02643292,0.12002509,-0.00299280,0.00115932,-0.00056910,0. 00389727,-0.00400034,-0.02940807,-0.06120182,0.00481087,0.03856742,-0. 00328382,0.00808749,0.03074856,-0.00428901,-0.00219736,0.00034337,0.00 014450,-0.00066559,0.00047491,-0.00024113,0.00059755,-0.00005891,-0.00 019795,0.00016844,-0.00051119,-0.00008360,-0.00010064,-0.00113633,0.00 085804,-0.00072022,-0.00063657,0.06680347,0.00012594,0.01368735,0.0005 9316,0.00451558,0.00468283,-0.00024276,-0.00015972,-0.04554394,-0.0505 4736,0.00495422,0.00077008,-0.00630494,-0.00009491,0.00139372,0.001893 03,0.00037091,0.00092785,0.00035983,-0.00075519,0.00087413,-0.00088823 ,0.00112115,-0.00213112,0.00145922,-0.00036530,-0.00073886,-0.00178921 ,-0.00138070,-0.00712197,0.00124845,-0.00867345,0.03334532,-0.00295793 ,-0.00213137,0.00095492,0.00267029,-0.00378902,-0.01844607,0.03335917, -0.04794114,-0.31007959,0.00103588,-0.00314650,-0.00607019,0.00114919, 0.00197470,-0.00007247,-0.00037270,-0.00014089,-0.00052498,0.00040159, -0.00048388,0.00027395,-0.00024675,0.00086672,-0.00042632,-0.00014375, -0.00010813,-0.00041166,0.00010513,0.00170809,0.00104651,-0.03593655,0 .05387139,0.33318684,0.00012688,-0.00087288,0.00035450,-0.00232766,-0. 00017939,0.00460373,-0.02060491,-0.01937979,-0.01411347,-0.15943629,-0 .11945780,-0.06422527,0.00877052,0.01108343,0.00710346,0.00021060,0.00 020761,0.00256013,-0.00010354,0.00081815,0.00010280,-0.00031994,0.0002 1611,-0.00032982,0.00006538,0.00000442,-0.00023135,-0.00077688,0.00180 797,-0.00088455,0.00067722,0.00073047,0.00055020,0.17181358,-0.0000787 6,-0.00013649,-0.00099726,-0.00012268,-0.00095000,-0.00019160,0.005396 89,0.00540085,0.00063836,-0.11556013,-0.16720247,-0.07847237,-0.014067 65,-0.01570629,-0.01253395,0.00052054,0.00333250,-0.00819216,0.0006280 6,-0.00213758,0.00070304,-0.00040824,0.00103706,-0.00002697,0.00012882 ,0.00021144,-0.00005079,0.00013476,-0.00073973,0.00005849,-0.00024888, 0.00053129,-0.00015289,0.12374966,0.17825737,0.00007903,0.00016674,0.0 0056127,0.00246113,0.00049880,0.00031004,0.00222921,0.00525908,0.00659 938,-0.05831562,-0.08146753,-0.09018795,-0.01474104,-0.01497554,-0.002 92552,0.00539906,-0.00570651,0.00810598,-0.00063045,0.00156318,-0.0005 1160,0.00042797,-0.00113695,0.00018436,-0.00020589,-0.00013827,0.00022 193,0.00010645,-0.00026171,0.00028573,-0.00097589,-0.00005467,0.000641 04,0.06537485,0.09416184,0.08327309,-0.00011416,-0.00002312,-0.0003383 4,0.00013187,-0.00019314,0.00003376,0.00200937,0.00105227,0.00213719,- 0.01274951,-0.00201137,0.00150033,-0.31907702,-0.00669428,0.03797525,- 0.01366601,-0.00056131,-0.00043435,0.00088161,-0.00284384,0.00118645,- 0.00032209,0.00010719,0.00048758,-0.00001725,0.00009336,-0.00004819,-0 .00005885,-0.00002584,-0.00001142,-0.00073014,0.00034821,0.00010356,0. 00134118,0.00056988,-0.00058009,0.34182271,0.00008444,-0.00003638,-0.0 0121512,0.00006955,-0.00011611,0.00101334,-0.00251894,0.00163594,-0.00 761020,0.02546112,0.00429918,-0.00511649,-0.01142270,-0.05536841,-0.00 692272,-0.02445947,0.00332333,0.00172995,-0.00143602,-0.00388331,-0.00 034080,-0.00046872,0.00020941,0.00044126,0.00009818,0.00022159,0.00007 107,-0.00002405,-0.00051504,0.00024867,0.00185285,-0.00044501,-0.00038 033,0.00116737,-0.00199546,0.00344374,0.01055310,0.05116346,-0.0004614 1,0.00026085,0.00105742,0.00067916,0.00009516,-0.00277098,0.00332472,- 0.00779537,0.00800409,0.02044030,-0.00430754,-0.00141574,0.03313699,-0 .00333709,-0.04238037,-0.01787008,-0.00351534,0.00175915,0.00151295,-0 .00206916,0.00003388,0.00050315,-0.00086694,0.00066003,-0.00016990,-0. 00013120,0.00018906,0.00051253,0.00113844,0.00007679,-0.00086673,0.000 44175,-0.00005892,-0.00061268,0.00436005,-0.00456314,-0.04056994,0.016 16650,0.04034977,-0.00000202,-0.00000884,0.00085894,-0.00008390,0.0001 0381,-0.00088703,0.00023783,-0.00015620,0.00014172,-0.00088661,-0.0024 2976,-0.00088079,0.00992359,-0.01104162,0.00172159,-0.11208551,0.10631 380,-0.02478209,-0.00994901,0.02709635,-0.00518610,0.00234182,-0.00233 208,-0.00766102,-0.00038158,-0.00020574,0.00022192,0.00008132,0.000153 61,0.00008563,0.00022678,0.00017897,-0.00005730,0.00013849,0.00014412, -0.00089931,0.00061865,0.00096902,0.00034188,0.11319540,-0.00027280,0. 00002100,0.00053244,-0.00000363,-0.00007097,-0.00089731,0.00042830,-0. 00034652,0.00064661,-0.00384224,-0.00211783,0.00086327,0.01285325,-0.0 2025972,0.00046537,0.11107254,-0.26242743,0.02954819,-0.00041243,0.001 49421,-0.00122318,0.00125275,0.00128681,-0.00190337,-0.00021012,-0.000 19120,0.00011329,0.00014955,0.00012396,-0.00000669,0.00020116,0.000158 14,-0.00010902,0.00024036,0.00006678,-0.00151952,-0.00056482,0.0008482 9,-0.00038175,-0.11953205,0.27985561,-0.00025119,0.00064024,-0.0027715 7,0.00045263,-0.00027317,0.00105625,-0.00100651,0.00001332,0.00066031, -0.00254027,0.00029654,0.00003682,0.00577459,-0.01728093,0.00173156,-0 .01925842,0.02711351,-0.04231343,-0.01385338,0.01562492,-0.00140632,-0 .00841799,-0.00094791,0.00802041,0.00073842,0.00100741,0.00007569,-0.0 0003087,-0.00021261,0.00018950,0.00003127,-0.00023328,0.00011383,-0.00 013021,0.00029252,-0.00143620,-0.00049765,0.00010837,0.00038253,0.0340 8627,-0.02722752,0.04029256,-0.00116099,0.00054830,-0.00244347,0.00033 758,0.00004270,-0.00103947,0.00078976,0.00022094,0.00014191,-0.0022608 2,-0.00059638,0.00055822,0.00224110,0.00169060,-0.00837845,-0.00845750 ,-0.02385966,-0.01438604,-0.06442145,-0.06159549,-0.03644694,0.0050843 5,0.01997589,0.00751241,-0.00158449,-0.00032114,0.00048768,0.00011848, 0.00015920,0.00007007,0.00019443,0.00014797,-0.00007088,0.00032869,-0. 00087893,0.00048094,-0.00008201,0.00001778,0.00031737,-0.00191717,-0.0 0129204,0.00409003,0.07043155,0.00048717,-0.00212214,0.00391217,-0.000 74786,-0.00034724,-0.00018152,0.00084330,-0.00006935,-0.00029812,-0.00 040682,0.00001870,0.00043262,0.00136877,0.00128638,-0.00181591,0.00129 825,0.00150381,-0.00001589,-0.06548452,-0.26236261,-0.09449089,-0.0048 0645,-0.02027366,-0.01193838,0.00135091,0.00006435,-0.00074058,0.00003 482,0.00015799,-0.00022612,-0.00004411,0.00012337,-0.00014265,-0.00003 573,-0.00019129,0.00023529,0.00011508,0.00028524,0.00002985,-0.0006903 6,0.00127335,0.00161539,0.06616963,0.27980473,-0.00078032,0.00239341,0 .00031523,0.00010573,0.00014605,0.00055708,-0.00120208,-0.00018824,0.0 0018658,0.00167538,0.00022098,-0.00051328,-0.00762872,0.00186259,0.008 12204,-0.00573708,-0.02017511,-0.00291230,-0.04195356,-0.09086036,-0.0 9004172,0.00346153,0.00455536,0.00660590,-0.00028014,-0.00003635,0.000 28604,-0.00001861,-0.00024722,0.00022227,0.00004474,-0.00021685,0.0000 7562,-0.00003339,0.00053652,-0.00063453,-0.00087763,-0.00153336,-0.001 43737,0.00327718,0.00119718,-0.00457361,0.04951387,0.10322095,0.083099 43,0.00427279,0.00474564,0.01429784,0.00908085,0.00696494,0.00079973,- 0.00221131,-0.00002571,0.00152373,0.00066739,-0.00023598,-0.00074312,0 .00086698,0.00077957,0.00008305,0.00099339,0.00289729,0.00147338,-0.00 585096,0.00350878,-0.02066833,-0.05133433,0.00538798,-0.06307154,-0.00 428191,-0.00428703,0.00140225,-0.00037877,-0.00053291,-0.00099539,0.00 021855,-0.00106416,0.00041083,0.00009667,0.00009255,-0.00021036,0.0000 1165,0.00005649,-0.00021830,-0.00145808,-0.00006779,0.00081328,0.00035 849,0.00054792,0.00043311,0.04894860,-0.00380504,0.00431272,-0.0257278 7,0.00800187,0.00161308,-0.00019620,-0.00097311,-0.00011694,0.00027484 ,0.00111423,-0.00003814,-0.00049017,-0.00025697,0.00021180,0.00059569, 0.00079841,-0.00388444,0.00122692,0.00664535,0.00332147,0.02360854,0.0 1038259,-0.05541760,0.00842552,-0.00363072,-0.00198561,0.00006582,-0.0 0026822,-0.00044331,-0.00187061,-0.00022708,-0.00051316,0.00010495,-0. 00009996,0.00022203,-0.00006797,0.00007864,0.00037328,-0.00008822,0.00 143696,0.00028553,-0.00053681,-0.00042936,0.00084837,-0.00087553,-0.01 876759,0.05121092,-0.00461960,0.00043957,-0.01844669,-0.00040648,-0.00 363200,0.00095528,0.00088129,0.00021539,-0.00042450,-0.00062306,0.0001 0890,0.00027226,0.00006538,-0.00039777,-0.00052707,0.00114610,0.001974 16,-0.00007667,-0.00325058,-0.00066252,-0.00607484,-0.05822593,0.00516 015,-0.31007513,0.00144076,0.00094070,0.00105007,-0.00002257,-0.000177 20,-0.00040888,-0.00011093,0.00041045,-0.00020251,-0.00008894,-0.00013 283,0.00007610,-0.00006650,-0.00010389,0.00011381,-0.00038150,-0.00009 798,-0.00005834,-0.00040724,0.00040377,0.00064260,0.06466984,-0.004448 91,0.33318453||0.00021824,0.00075542,0.00030905,-0.00061478,-0.0005000 6,-0.00031129,0.00047918,-0.00056425,0.00041474,-0.00033944,0.00078238 ,-0.00001926,0.00014573,-0.00013694,-0.00082305,0.00026628,-0.00009233 ,0.00080171,-0.00083940,-0.00005964,0.00010029,0.00068321,-0.00018457, -0.00047252,-0.00009002,-0.00025269,-0.00020063,0.00020524,0.00022022, 0.00024755,-0.00024818,0.00020266,-0.00009744,0.00026331,-0.00028706,0 .00000084,0.00000955,0.00011515,0.00031462,-0.00012683,-0.00008675,-0. 00035768,0.00032844,-0.00006559,-0.00001599,-0.00034052,0.00015405,0.0 0010905|||@ WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 1 hours 6 minutes 54.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 08:15:11 2010.