Entering Gaussian System, Link 0=g03 Input=d0007.gjf Output=d0007.log Initial command: l1.exe .\gxx.inp d0007.log /scrdir=.\ Entering Link 1 = l1.exe PID= 6076. 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 15-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; --------- Uric acid --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.93131 -0.00023 0.19943 C -1.93724 -0.00022 1.58031 N -0.55235 -0.0002 1.92009 C 0.2125 -0.00001 0.78418 C -0.62386 -0.00003 -0.2972 C -0.12841 0.00006 -1.64168 N 1.29484 0.0002 -1.65369 C 2.19238 0.00021 -0.59508 N 1.57672 0.00011 0.66593 O -0.77407 0.00005 -2.67866 O 3.40218 0.0003 -0.72113 O -2.86755 -0.00028 2.36062 H 2.20319 0.00005 1.45889 H 1.72179 0.00027 -2.5732 H -2.77076 -0.00012 -0.3595 H -0.24618 -0.00002 2.88159 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 7 0 -1.931306 -0.000226 0.199432 2 6 0 -1.937244 -0.000224 1.580315 3 7 0 -0.552355 -0.000196 1.920089 4 6 0 0.212501 -0.000009 0.784182 5 6 0 -0.623864 -0.000028 -0.297204 6 6 0 -0.128406 0.000064 -1.641679 7 7 0 1.294839 0.000202 -1.653694 8 6 0 2.192384 0.000210 -0.595079 9 7 0 1.576717 0.000108 0.665933 10 8 0 -0.774074 0.000050 -2.678657 11 8 0 3.402183 0.000296 -0.721127 12 8 0 -2.867549 -0.000281 2.360621 13 1 0 2.203186 0.000046 1.458887 14 1 0 1.721791 0.000275 -2.573204 15 1 0 -2.770762 -0.000120 -0.359498 16 1 0 -0.246182 -0.000018 2.881593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.380896 0.000000 3 N 2.205033 1.425961 0.000000 4 C 2.222126 2.292429 1.369412 0.000000 5 C 1.398589 2.291297 2.218445 1.367078 0.000000 6 C 2.576847 3.695016 3.586911 2.449698 1.432862 7 N 3.720496 4.572217 4.022940 2.667338 2.349784 8 C 4.199532 4.667565 3.722856 2.412943 2.831957 9 N 3.538905 3.630980 2.471003 1.369331 2.402122 10 O 3.102028 4.414952 4.604087 3.600636 2.386185 11 O 5.412350 5.814303 4.755459 3.527042 4.048304 12 O 2.355269 1.214226 2.356734 3.460039 3.478240 13 H 4.322066 4.142211 2.793871 2.101917 3.328073 14 H 4.586135 5.535364 5.036013 3.681032 3.268375 15 H 1.008508 2.111309 3.180856 3.194974 2.147801 16 H 3.167591 2.133780 1.009075 2.146981 3.201155 6 7 8 9 10 6 C 0.000000 7 N 1.423295 0.000000 8 C 2.545867 1.387896 0.000000 9 N 2.869236 2.336691 1.403280 0.000000 10 O 1.221560 2.308885 3.625075 4.088092 0.000000 11 O 3.648626 2.304470 1.216348 2.292654 4.612271 12 O 4.849878 5.782750 5.859956 4.756413 5.456827 13 H 3.879411 3.242415 2.053994 1.010564 5.097386 14 H 2.071465 1.013798 2.033332 3.242384 2.498092 15 H 2.937012 4.266621 4.968734 4.466775 3.060271 16 H 4.524806 4.789945 4.246628 2.869166 5.585253 11 12 13 14 15 11 O 0.000000 12 O 6.986180 0.000000 13 H 2.487982 5.150289 0.000000 14 H 2.500781 6.738299 4.060726 0.000000 15 H 6.183528 2.721841 5.295912 5.008346 0.000000 16 H 5.127393 2.672635 2.832578 5.798942 4.108306 16 16 H 0.000000 Stoichiometry C5H4N4O3 Framework group C1[X(C5H4N4O3)] 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 7 0 -1.715152 0.909928 -0.000064 2 6 0 -2.489116 -0.233686 0.000000 3 7 0 -1.528093 -1.287156 -0.000068 4 6 0 -0.260224 -0.769663 0.000009 5 6 0 -0.352647 0.594287 0.000009 6 6 0 0.807623 1.435041 0.000002 7 7 0 1.996419 0.652397 0.000027 8 6 0 2.152337 -0.726713 0.000011 9 7 0 0.938708 -1.431199 0.000012 10 8 0 0.848856 2.655906 -0.000006 11 8 0 3.227359 -1.295774 -0.000006 12 8 0 -3.696363 -0.363687 0.000050 13 1 0 1.017429 -2.438692 -0.000064 14 1 0 2.863121 1.178340 0.000025 15 1 0 -2.101104 1.841662 0.000084 16 1 0 -1.809269 -2.256265 0.000128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8703312 0.7262909 0.5231429 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -3.241168495695 1.719514980349 -0.000120445654 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N1 Shell 2 SP 3 bf 2 - 5 -3.241168495695 1.719514980349 -0.000120445654 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N1 Shell 3 SP 1 bf 6 - 9 -3.241168495695 1.719514980349 -0.000120445654 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -3.241168495695 1.719514980349 -0.000120445654 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -4.703748060674 -0.441602544481 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -4.703748060674 -0.441602544481 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -4.703748060674 -0.441602544481 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -4.703748060674 -0.441602544481 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 -2.887676560823 -2.432372196056 -0.000128978004 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N3 Shell 10 SP 3 bf 32 - 35 -2.887676560823 -2.432372196056 -0.000128978004 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N3 Shell 11 SP 1 bf 36 - 39 -2.887676560823 -2.432372196056 -0.000128978004 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 -2.887676560823 -2.432372196056 -0.000128978004 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.491751814537 -1.454452082954 0.000017067723 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 -0.491751814537 -1.454452082954 0.000017067723 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 -0.491751814537 -1.454452082954 0.000017067723 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.491751814537 -1.454452082954 0.000017067723 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.666405544462 1.123039420399 0.000016728644 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -0.666405544462 1.123039420399 0.000016728644 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -0.666405544462 1.123039420399 0.000016728644 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.666405544462 1.123039420399 0.000016728644 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.526186642202 2.711835407968 0.000003728234 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 1.526186642202 2.711835407968 0.000003728234 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 1.526186642202 2.711835407968 0.000003728234 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.526186642202 2.711835407968 0.000003728234 0.8000000000D+00 0.1000000000D+01 Atom N7 Shell 25 S 6 bf 91 - 91 3.772685593647 1.232851640470 0.000050423245 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N7 Shell 26 SP 3 bf 92 - 95 3.772685593647 1.232851640470 0.000050423245 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N7 Shell 27 SP 1 bf 96 - 99 3.772685593647 1.232851640470 0.000050423245 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N7 Shell 28 D 1 bf 100 - 105 3.772685593647 1.232851640470 0.000050423245 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 29 S 6 bf 106 - 106 4.067327063402 -1.373288188158 0.000019872347 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 4.067327063402 -1.373288188158 0.000019872347 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 4.067327063402 -1.373288188158 0.000019872347 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 32 D 1 bf 115 - 120 4.067327063402 -1.373288188158 0.000019872347 0.8000000000D+00 0.1000000000D+01 Atom N9 Shell 33 S 6 bf 121 - 121 1.773900997102 -2.704573739522 0.000022950470 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N9 Shell 34 SP 3 bf 122 - 125 1.773900997102 -2.704573739522 0.000022950470 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N9 Shell 35 SP 1 bf 126 - 129 1.773900997102 -2.704573739522 0.000022950470 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N9 Shell 36 D 1 bf 130 - 135 1.773900997102 -2.704573739522 0.000022950470 0.8000000000D+00 0.1000000000D+01 Atom O10 Shell 37 S 6 bf 136 - 136 1.604105663459 5.018934422381 -0.000012247699 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O10 Shell 38 SP 3 bf 137 - 140 1.604105663459 5.018934422381 -0.000012247699 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O10 Shell 39 SP 1 bf 141 - 144 1.604105663459 5.018934422381 -0.000012247699 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 40 D 1 bf 145 - 150 1.604105663459 5.018934422381 -0.000012247699 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 41 S 6 bf 151 - 151 6.098823735792 -2.448657380660 -0.000010998466 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 42 SP 3 bf 152 - 155 6.098823735792 -2.448657380660 -0.000010998466 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 43 SP 1 bf 156 - 159 6.098823735792 -2.448657380660 -0.000010998466 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 44 D 1 bf 160 - 165 6.098823735792 -2.448657380660 -0.000010998466 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 45 S 6 bf 166 - 166 -6.985114564918 -0.687268445095 0.000094277319 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 46 SP 3 bf 167 - 170 -6.985114564918 -0.687268445095 0.000094277319 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 47 SP 1 bf 171 - 174 -6.985114564918 -0.687268445095 0.000094277319 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 48 D 1 bf 175 - 180 -6.985114564918 -0.687268445095 0.000094277319 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 49 S 3 bf 181 - 181 1.922661385565 -4.608459978167 -0.000121420404 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 50 S 1 bf 182 - 182 1.922661385565 -4.608459978167 -0.000121420404 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 51 S 3 bf 183 - 183 5.410514257960 2.226739145803 0.000047987185 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 52 S 1 bf 184 - 184 5.410514257960 2.226739145803 0.000047987185 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 53 S 3 bf 185 - 185 -3.970511974393 3.480237752216 0.000158002545 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 54 S 1 bf 186 - 186 -3.970511974393 3.480237752216 0.000158002545 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 55 S 3 bf 187 - 187 -3.419022798985 -4.263722566179 0.000242129112 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 56 S 1 bf 188 - 188 -3.419022798985 -4.263722566179 0.000242129112 0.1612777588D+00 0.1000000000D+01 There are 188 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. 188 basis functions, 352 primitive gaussians, 188 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 690.8657028184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 188 RedAO= T NBF= 188 NBsUse= 188 1.00D-06 NBFU= 188 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -637.671874477 A.U. after 15 cycles Convg = 0.9035D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 188 NBasis= 188 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 188 NOA= 43 NOB= 43 NVA= 145 NVB= 145 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. 47 vectors were produced by pass 5. 19 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.49D-15 Conv= 1.00D-12. Inverted reduced A of dimension 308 with in-core refinement. Isotropic polarizability for W= 0.000000 81.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14136 -19.13502 -19.13095 -14.42538 -14.41936 Alpha occ. eigenvalues -- -14.40101 -14.39860 -10.35414 -10.33948 -10.32001 Alpha occ. eigenvalues -- -10.31451 -10.24674 -1.09299 -1.07856 -1.05106 Alpha occ. eigenvalues -- -1.02106 -0.98161 -0.94310 -0.92465 -0.79424 Alpha occ. eigenvalues -- -0.70073 -0.69454 -0.66832 -0.63088 -0.58991 Alpha occ. eigenvalues -- -0.56018 -0.52962 -0.51064 -0.50664 -0.49253 Alpha occ. eigenvalues -- -0.46650 -0.44865 -0.43661 -0.42920 -0.41903 Alpha occ. eigenvalues -- -0.38729 -0.33695 -0.31299 -0.30835 -0.29376 Alpha occ. eigenvalues -- -0.28812 -0.27517 -0.21714 Alpha virt. eigenvalues -- -0.03356 0.00527 0.04341 0.04529 0.05550 Alpha virt. eigenvalues -- 0.09382 0.09813 0.12918 0.13954 0.16504 Alpha virt. eigenvalues -- 0.18164 0.22110 0.22921 0.26935 0.28264 Alpha virt. eigenvalues -- 0.31659 0.33181 0.35691 0.37900 0.39169 Alpha virt. eigenvalues -- 0.46425 0.46449 0.49858 0.51138 0.52381 Alpha virt. eigenvalues -- 0.52630 0.55166 0.56883 0.57326 0.59743 Alpha virt. eigenvalues -- 0.60052 0.62735 0.63811 0.66612 0.66976 Alpha virt. eigenvalues -- 0.72883 0.73644 0.74886 0.76276 0.77876 Alpha virt. eigenvalues -- 0.78886 0.79640 0.81379 0.82445 0.85487 Alpha virt. eigenvalues -- 0.85954 0.86888 0.87505 0.89670 0.96062 Alpha virt. eigenvalues -- 0.97819 0.99442 1.01551 1.01994 1.03616 Alpha virt. eigenvalues -- 1.04722 1.07246 1.09559 1.11745 1.14743 Alpha virt. eigenvalues -- 1.16282 1.21601 1.26947 1.27105 1.28864 Alpha virt. eigenvalues -- 1.31181 1.34558 1.35952 1.37496 1.38493 Alpha virt. eigenvalues -- 1.40461 1.40667 1.43430 1.45401 1.49730 Alpha virt. eigenvalues -- 1.52929 1.59286 1.63757 1.68052 1.71941 Alpha virt. eigenvalues -- 1.73682 1.75019 1.77011 1.77735 1.78710 Alpha virt. eigenvalues -- 1.79403 1.80218 1.81896 1.83072 1.84103 Alpha virt. eigenvalues -- 1.85666 1.88601 1.90157 1.91808 1.95660 Alpha virt. eigenvalues -- 1.99093 2.02819 2.04730 2.07853 2.12271 Alpha virt. eigenvalues -- 2.14569 2.15728 2.19347 2.19616 2.20306 Alpha virt. eigenvalues -- 2.27018 2.29913 2.31909 2.33597 2.35303 Alpha virt. eigenvalues -- 2.46273 2.47675 2.51574 2.52961 2.55711 Alpha virt. eigenvalues -- 2.59277 2.60042 2.63110 2.66635 2.70229 Alpha virt. eigenvalues -- 2.70613 2.75185 2.81794 2.86209 2.89588 Alpha virt. eigenvalues -- 2.94575 2.95096 2.97055 3.01641 3.08118 Alpha virt. eigenvalues -- 3.15538 3.29142 3.43147 3.90495 3.93758 Alpha virt. eigenvalues -- 3.95907 4.04353 4.07951 4.16344 4.28725 Alpha virt. eigenvalues -- 4.32358 4.53931 4.57934 4.68978 4.80580 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.14136 -19.13502 -19.13095 -14.42538 -14.41936 1 1 N 1S 0.00001 0.00003 0.00002 0.00002 -0.00022 2 2S 0.00004 0.00014 0.00009 0.00001 -0.00008 3 2PX 0.00000 -0.00001 0.00006 -0.00001 0.00000 4 2PY 0.00000 -0.00001 -0.00004 0.00000 0.00005 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00032 -0.00192 -0.00164 -0.00032 0.00073 7 3PX -0.00007 -0.00093 -0.00075 -0.00007 0.00027 8 3PY 0.00011 0.00027 0.00061 0.00007 -0.00014 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00002 -0.00001 0.00001 -0.00002 11 4YY 0.00002 0.00007 0.00020 0.00000 -0.00009 12 4ZZ 0.00002 0.00006 0.00001 0.00000 -0.00007 13 4XY 0.00000 0.00004 0.00001 0.00001 -0.00002 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 0.00001 0.00002 -0.00007 -0.00001 0.00002 17 2S 0.00002 0.00005 0.00027 -0.00002 0.00013 18 2PX 0.00001 0.00003 0.00004 -0.00001 0.00020 19 2PY -0.00001 0.00000 0.00000 0.00002 -0.00028 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00008 0.00006 -0.00331 -0.00016 -0.00055 22 3PX 0.00012 0.00007 0.00602 0.00003 -0.00003 23 3PY 0.00009 -0.00023 0.00072 0.00009 0.00017 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00003 0.00004 -0.00113 -0.00003 0.00015 26 4YY 0.00001 0.00002 -0.00017 0.00000 0.00016 27 4ZZ 0.00001 0.00003 -0.00016 -0.00001 -0.00001 28 4XY 0.00000 0.00000 -0.00014 0.00000 -0.00011 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 N 1S 0.00003 0.00001 0.00001 -0.00034 0.99261 32 2S 0.00012 0.00005 0.00005 -0.00004 0.03498 33 2PX 0.00001 -0.00001 0.00006 0.00001 0.00022 34 2PY 0.00001 0.00001 0.00001 -0.00002 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00115 -0.00044 -0.00105 0.00071 0.00379 37 3PX -0.00050 0.00005 -0.00061 0.00009 -0.00041 38 3PY -0.00029 -0.00033 -0.00061 0.00038 -0.00035 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00001 0.00001 -0.00004 -0.00007 -0.00849 41 4YY 0.00005 0.00002 0.00012 -0.00001 -0.00842 42 4ZZ 0.00007 0.00003 -0.00001 -0.00002 -0.00841 43 4XY -0.00003 0.00000 -0.00002 0.00003 0.00005 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 0.00004 0.00001 0.00004 0.00004 0.00004 47 2S 0.00013 0.00002 0.00017 0.00028 0.00024 48 2PX 0.00012 0.00003 -0.00010 0.00027 -0.00028 49 2PY -0.00003 0.00010 0.00000 -0.00015 -0.00011 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00057 0.00155 0.00070 -0.00087 -0.00032 52 3PX -0.00107 -0.00005 0.00075 0.00093 -0.00080 53 3PY -0.00041 0.00086 -0.00064 -0.00036 0.00005 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00011 0.00001 0.00006 0.00007 0.00008 56 4YY 0.00009 0.00006 0.00007 0.00006 0.00007 57 4ZZ 0.00008 0.00003 0.00007 0.00000 -0.00001 58 4XY -0.00003 0.00001 0.00002 -0.00003 0.00001 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 0.00001 0.00003 0.00003 0.00000 -0.00001 62 2S 0.00005 0.00014 0.00013 0.00006 0.00001 63 2PX 0.00004 0.00004 -0.00012 0.00000 0.00001 64 2PY -0.00002 -0.00004 -0.00003 0.00003 0.00004 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00004 -0.00291 0.00096 0.00033 -0.00011 67 3PX -0.00010 -0.00355 0.00045 -0.00063 0.00092 68 3PY 0.00012 0.00148 0.00091 -0.00048 0.00011 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00005 0.00016 0.00005 -0.00003 -0.00004 71 4YY -0.00002 -0.00005 0.00003 -0.00005 -0.00007 72 4ZZ 0.00004 0.00003 0.00006 0.00000 -0.00002 73 4XY -0.00004 -0.00001 -0.00003 0.00005 -0.00003 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 0.00003 -0.00008 0.00001 0.00001 0.00000 77 2S 0.00007 0.00018 0.00007 0.00001 0.00000 78 2PX 0.00010 -0.00001 0.00001 0.00000 0.00001 79 2PY -0.00007 -0.00002 0.00001 -0.00001 0.00001 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00056 -0.00124 -0.00092 0.00045 -0.00048 82 3PX 0.00025 -0.00022 0.00066 -0.00028 0.00008 83 3PY -0.00002 -0.00752 0.00020 0.00007 0.00020 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00011 -0.00010 -0.00001 0.00001 0.00001 86 4YY 0.00010 -0.00103 0.00000 0.00002 -0.00002 87 4ZZ 0.00006 -0.00017 0.00002 0.00001 -0.00001 88 4XY -0.00004 -0.00006 -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 N 1S 0.00003 0.00004 0.00000 -0.00009 0.00001 92 2S 0.00016 0.00021 0.00001 0.00002 0.00001 93 2PX -0.00007 -0.00002 0.00000 0.00001 0.00000 94 2PY 0.00000 -0.00007 0.00001 0.00003 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00158 -0.00221 -0.00012 0.00009 0.00003 97 3PX 0.00119 0.00123 -0.00001 0.00005 -0.00001 98 3PY 0.00028 0.00080 -0.00015 0.00010 0.00005 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00007 0.00001 -0.00002 0.00000 101 4YY 0.00005 -0.00003 0.00000 -0.00008 0.00000 102 4ZZ 0.00005 0.00007 0.00001 -0.00001 0.00001 103 4XY 0.00010 0.00007 0.00000 -0.00004 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 -0.00004 0.00004 0.00000 0.00003 -0.00001 107 2S 0.00033 0.00010 0.00001 0.00016 -0.00002 108 2PX -0.00004 -0.00002 0.00000 -0.00028 0.00001 109 2PY 0.00003 0.00013 -0.00001 -0.00018 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00330 0.00060 -0.00012 -0.00056 -0.00011 112 3PX -0.00493 -0.00004 0.00005 -0.00005 0.00001 113 3PY 0.00267 0.00003 0.00003 0.00022 0.00009 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00084 0.00009 0.00001 0.00018 -0.00002 116 4YY -0.00029 0.00014 -0.00001 0.00011 0.00000 117 4ZZ -0.00012 0.00007 0.00000 -0.00001 -0.00001 118 4XY 0.00047 -0.00002 0.00000 0.00007 0.00001 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 N 1S 0.00001 0.00000 0.00002 0.99261 0.00032 122 2S 0.00008 0.00000 0.00009 0.03502 -0.00001 123 2PX -0.00005 0.00001 -0.00001 -0.00020 -0.00001 124 2PY 0.00003 0.00000 0.00001 0.00006 -0.00002 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.00066 -0.00003 -0.00088 0.00362 0.00061 127 3PX 0.00035 -0.00023 0.00044 0.00041 -0.00002 128 3PY -0.00081 -0.00002 -0.00019 -0.00042 0.00030 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX -0.00010 -0.00002 0.00001 -0.00851 -0.00009 131 4YY 0.00005 0.00003 0.00004 -0.00840 -0.00001 132 4ZZ 0.00001 0.00000 0.00004 -0.00842 -0.00002 133 4XY 0.00004 -0.00002 0.00002 -0.00002 -0.00001 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 O 1S -0.00006 0.99262 0.00005 0.00001 0.00000 137 2S 0.00005 0.02511 0.00001 0.00003 0.00001 138 2PX 0.00000 -0.00003 0.00001 0.00000 0.00000 139 2PY 0.00001 -0.00118 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S -0.00031 0.01773 0.00001 -0.00022 -0.00004 142 3PX -0.00003 -0.00007 -0.00009 0.00004 -0.00001 143 3PY 0.00013 -0.00254 -0.00002 0.00007 -0.00001 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XX 0.00004 -0.00852 0.00000 0.00002 0.00000 146 4YY -0.00001 -0.00786 0.00001 0.00001 0.00001 147 4ZZ 0.00004 -0.00851 0.00002 0.00002 0.00001 148 4XY 0.00000 0.00002 0.00001 -0.00001 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.99265 0.00008 0.00001 -0.00001 0.00000 152 2S 0.02529 0.00005 0.00001 -0.00001 -0.00001 153 2PX -0.00109 0.00001 0.00000 0.00002 0.00000 154 2PY 0.00057 0.00000 0.00000 -0.00001 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S 0.01667 -0.00028 -0.00003 0.00026 0.00009 157 3PX -0.00208 0.00011 0.00002 0.00003 -0.00003 158 3PY 0.00109 -0.00007 -0.00001 0.00005 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XX -0.00789 -0.00001 0.00000 -0.00012 0.00000 161 4YY -0.00828 0.00003 0.00000 -0.00002 -0.00001 162 4ZZ -0.00841 0.00004 0.00001 -0.00001 -0.00001 163 4XY -0.00032 0.00002 0.00000 -0.00001 -0.00001 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S -0.00001 -0.00004 0.99263 0.00000 0.00000 167 2S 0.00000 0.00001 0.02519 -0.00002 0.00002 168 2PX 0.00000 0.00000 0.00124 0.00000 -0.00001 169 2PY 0.00000 0.00000 0.00013 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00005 -0.00004 0.01726 0.00012 0.00007 172 3PX -0.00001 -0.00003 0.00251 0.00005 -0.00005 173 3PY -0.00001 0.00004 0.00025 -0.00001 0.00005 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4XX -0.00001 -0.00001 -0.00777 0.00000 -0.00007 176 4YY 0.00000 0.00001 -0.00849 -0.00002 -0.00001 177 4ZZ 0.00000 0.00001 -0.00849 -0.00001 0.00002 178 4XY 0.00000 0.00000 0.00008 0.00000 0.00004 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S -0.00008 -0.00001 0.00001 0.00030 0.00002 182 2S -0.00018 0.00004 -0.00005 -0.00072 0.00009 183 14 H 1S -0.00010 -0.00011 0.00002 -0.00001 0.00000 184 2S -0.00022 -0.00024 -0.00001 -0.00003 -0.00002 185 15 H 1S -0.00001 0.00002 -0.00012 0.00001 0.00001 186 2S -0.00002 -0.00016 -0.00007 -0.00002 0.00004 187 16 H 1S 0.00000 -0.00002 -0.00010 0.00002 0.00029 188 2S -0.00009 -0.00005 -0.00009 0.00011 -0.00074 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.40101 -14.39860 -10.35414 -10.33948 -10.32001 1 1 N 1S 0.99262 -0.00011 0.00002 -0.00011 -0.00002 2 2S 0.03499 0.00000 0.00010 0.00018 -0.00015 3 2PX 0.00010 0.00001 0.00001 0.00007 0.00003 4 2PY -0.00008 0.00000 0.00002 0.00011 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00368 -0.00003 -0.00197 0.00070 0.00163 7 3PX -0.00045 0.00000 -0.00116 -0.00004 0.00039 8 3PY 0.00037 -0.00006 -0.00020 0.00118 -0.00080 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00850 0.00002 0.00003 -0.00032 0.00003 11 4YY -0.00840 0.00000 0.00004 -0.00056 0.00000 12 4ZZ -0.00840 0.00000 0.00003 0.00018 -0.00007 13 4XY -0.00003 -0.00002 0.00003 -0.00027 -0.00007 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 0.00004 0.00000 -0.00010 0.99298 0.00005 17 2S 0.00021 0.00001 -0.00005 0.04839 -0.00015 18 2PX 0.00017 0.00000 -0.00004 0.00046 -0.00004 19 2PY 0.00031 0.00000 0.00005 -0.00006 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00057 -0.00001 -0.00030 -0.00406 -0.00015 22 3PX 0.00003 -0.00004 -0.00042 -0.00644 0.00029 23 3PY -0.00014 -0.00001 -0.00072 -0.00068 -0.00004 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00008 0.00000 -0.00007 -0.00776 -0.00006 26 4YY 0.00012 0.00000 -0.00001 -0.00886 -0.00005 27 4ZZ -0.00001 0.00000 -0.00003 -0.00945 -0.00006 28 4XY 0.00006 0.00000 -0.00001 0.00021 0.00001 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 N 1S 0.00017 0.00000 -0.00013 -0.00007 -0.00004 32 2S -0.00008 0.00001 -0.00057 0.00027 -0.00019 33 2PX 0.00001 0.00000 -0.00004 0.00005 0.00000 34 2PY -0.00006 0.00000 -0.00003 -0.00004 -0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00080 -0.00016 0.00647 -0.00019 0.00145 37 3PX 0.00026 -0.00005 0.00285 -0.00003 0.00056 38 3PY 0.00019 -0.00004 0.00112 -0.00152 0.00067 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00003 0.00001 -0.00009 -0.00036 -0.00004 41 4YY -0.00009 0.00001 -0.00027 -0.00043 -0.00006 42 4ZZ -0.00008 0.00001 -0.00028 0.00019 -0.00011 43 4XY 0.00003 0.00000 0.00008 0.00030 0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 -0.00023 -0.00029 0.00004 47 2S 0.00002 0.00003 -0.00051 -0.00048 -0.00013 48 2PX 0.00002 0.00001 -0.00016 0.00011 -0.00004 49 2PY -0.00003 0.00001 -0.00006 -0.00015 -0.00009 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00023 0.00015 0.00160 -0.00049 -0.00045 52 3PX 0.00085 -0.00024 0.00871 -0.00467 0.00099 53 3PY 0.00011 0.00005 0.00349 0.00252 0.00030 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00005 -0.00001 -0.00007 0.00007 0.00003 56 4YY -0.00006 0.00000 0.00000 -0.00006 0.00007 57 4ZZ -0.00002 0.00001 -0.00019 -0.00016 -0.00005 58 4XY 0.00003 -0.00001 -0.00009 0.00012 -0.00007 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 0.00003 0.00000 0.00006 -0.00008 0.00255 62 2S 0.00020 0.00007 0.00037 -0.00029 -0.00037 63 2PX -0.00030 -0.00002 -0.00001 0.00016 -0.00036 64 2PY 0.00006 -0.00002 0.00008 0.00021 -0.00021 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00041 -0.00011 -0.00642 -0.00289 0.00936 67 3PX -0.00089 -0.00003 -0.00674 -0.00353 0.00638 68 3PY -0.00005 0.00021 0.00052 -0.00194 0.00246 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00016 -0.00010 -0.00005 0.00019 -0.00050 71 4YY 0.00006 -0.00002 -0.00002 0.00001 -0.00040 72 4ZZ -0.00001 -0.00001 0.00007 -0.00010 -0.00023 73 4XY -0.00003 -0.00001 0.00007 -0.00005 -0.00011 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 0.00002 -0.00033 -0.00015 0.99302 77 2S 0.00001 0.00011 -0.00058 -0.00036 0.04897 78 2PX -0.00003 0.00027 -0.00015 -0.00009 0.00050 79 2PY -0.00001 -0.00015 0.00007 -0.00002 -0.00002 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00061 -0.00066 0.00390 0.00385 -0.01161 82 3PX 0.00016 -0.00008 -0.00241 -0.00148 0.00511 83 3PY -0.00059 -0.00018 -0.00514 -0.00259 0.00971 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00003 0.00019 -0.00006 0.00002 -0.00888 86 4YY 0.00002 0.00010 -0.00010 -0.00003 -0.00799 87 4ZZ 0.00000 -0.00002 -0.00021 -0.00011 -0.00933 88 4XY 0.00000 -0.00009 0.00001 0.00001 -0.00004 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 N 1S 0.00012 0.99260 -0.00014 0.00000 -0.00015 92 2S 0.00003 0.03496 0.00000 0.00000 -0.00008 93 2PX 0.00000 0.00007 0.00004 0.00003 0.00006 94 2PY 0.00000 -0.00012 0.00010 -0.00003 0.00013 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00034 0.00419 0.00094 -0.00057 0.00288 97 3PX 0.00017 0.00002 -0.00033 0.00045 0.00043 98 3PY -0.00012 0.00020 0.00129 0.00014 -0.00293 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.00847 -0.00011 -0.00002 -0.00058 101 4YY 0.00002 -0.00851 -0.00066 0.00004 -0.00040 102 4ZZ 0.00001 -0.00845 0.00002 -0.00003 -0.00001 103 4XY 0.00000 0.00008 0.00010 0.00002 0.00036 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 0.00003 0.99296 0.00006 0.00012 107 2S 0.00002 0.00021 0.04821 -0.00009 -0.00039 108 2PX -0.00001 -0.00002 -0.00044 0.00006 0.00000 109 2PY 0.00000 0.00032 0.00006 0.00006 -0.00024 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 -0.00059 -0.00331 0.00006 -0.00114 112 3PX -0.00003 0.00008 0.00468 -0.00049 -0.00316 113 3PY -0.00011 0.00010 -0.00240 -0.00012 -0.00082 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00001 0.00005 -0.00810 -0.00007 -0.00014 116 4YY 0.00000 0.00013 -0.00852 -0.00001 -0.00011 117 4ZZ 0.00001 -0.00002 -0.00949 -0.00005 -0.00019 118 4XY 0.00000 0.00000 -0.00037 0.00003 0.00007 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 N 1S -0.00001 0.00007 -0.00005 -0.00010 0.00007 122 2S 0.00002 -0.00001 0.00035 -0.00043 0.00030 123 2PX 0.00001 -0.00003 -0.00006 0.00001 0.00003 124 2PY 0.00000 -0.00003 -0.00003 -0.00007 0.00003 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.00042 0.00043 -0.00266 0.00418 -0.00287 127 3PX -0.00002 0.00009 -0.00018 -0.00178 -0.00055 128 3PY -0.00014 0.00001 -0.00208 0.00123 -0.00133 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00003 -0.00003 -0.00048 -0.00007 0.00010 131 4YY 0.00000 -0.00009 -0.00013 -0.00018 0.00005 132 4ZZ 0.00000 -0.00004 0.00019 -0.00023 0.00016 133 4XY 0.00000 -0.00004 -0.00022 -0.00007 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 O 1S -0.00001 -0.00001 -0.00012 -0.00006 0.00007 137 2S -0.00006 -0.00002 -0.00053 -0.00026 0.00126 138 2PX 0.00000 -0.00001 -0.00003 -0.00002 0.00007 139 2PY 0.00001 0.00002 0.00000 0.00002 -0.00003 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00039 0.00033 0.00376 0.00159 -0.00858 142 3PX -0.00005 -0.00006 0.00035 0.00019 -0.00081 143 3PY -0.00007 -0.00003 -0.00077 -0.00031 0.00320 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XX -0.00003 -0.00005 -0.00035 -0.00015 0.00083 146 4YY -0.00004 -0.00009 -0.00029 -0.00015 0.00021 147 4ZZ -0.00003 -0.00002 -0.00030 -0.00019 0.00095 148 4XY 0.00001 0.00005 -0.00004 -0.00003 0.00017 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.00000 -0.00001 0.00001 -0.00003 -0.00010 152 2S 0.00001 -0.00001 0.00101 -0.00011 -0.00042 153 2PX 0.00000 0.00002 -0.00004 0.00001 -0.00002 154 2PY 0.00000 -0.00002 0.00002 0.00000 -0.00002 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S -0.00003 0.00018 -0.00688 0.00061 0.00294 157 3PX 0.00002 -0.00006 0.00263 -0.00019 -0.00048 158 3PY 0.00001 -0.00009 -0.00138 0.00010 0.00069 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XX 0.00000 -0.00001 0.00022 -0.00003 -0.00024 161 4YY 0.00000 -0.00010 0.00057 -0.00007 -0.00025 162 4ZZ 0.00000 -0.00002 0.00075 -0.00009 -0.00024 163 4XY 0.00000 0.00005 0.00026 -0.00002 -0.00009 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00004 -0.00001 167 2S 0.00001 0.00001 0.00002 0.00116 -0.00006 168 2PX -0.00001 0.00000 0.00001 0.00003 0.00000 169 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00014 -0.00004 -0.00020 -0.00799 0.00040 172 3PX -0.00001 -0.00001 0.00001 -0.00325 0.00012 173 3PY -0.00007 0.00000 0.00008 -0.00034 0.00001 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4XX -0.00005 0.00000 0.00004 0.00016 -0.00001 176 4YY -0.00003 0.00000 0.00001 0.00080 -0.00004 177 4ZZ 0.00001 0.00000 -0.00001 0.00088 -0.00004 178 4XY -0.00006 0.00000 0.00001 -0.00005 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00000 -0.00001 -0.00018 0.00001 -0.00005 182 2S -0.00003 -0.00002 -0.00038 0.00032 -0.00030 183 14 H 1S 0.00000 0.00031 -0.00011 -0.00007 0.00007 184 2S 0.00001 -0.00061 0.00014 0.00009 0.00010 185 15 H 1S 0.00029 0.00001 0.00006 -0.00012 0.00003 186 2S -0.00076 0.00002 -0.00002 -0.00047 0.00024 187 16 H 1S 0.00000 0.00000 -0.00005 -0.00016 0.00004 188 2S 0.00004 -0.00001 0.00034 -0.00052 0.00019 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.31451 -10.24674 -1.09299 -1.07856 -1.05106 1 1 N 1S 0.00012 0.00000 -0.05490 0.06729 -0.00437 2 2S 0.00044 0.00063 0.10605 -0.13292 0.00920 3 2PX 0.00000 -0.00011 0.00343 0.00775 0.01260 4 2PY -0.00013 0.00000 -0.03271 0.04121 0.00572 5 2PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 6 3S -0.00604 -0.00543 0.15179 -0.14921 0.00737 7 3PX 0.00010 -0.00318 0.01688 0.00127 0.00662 8 3PY 0.00303 0.00242 -0.02855 0.03524 -0.00019 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00030 -0.00061 0.00180 -0.00207 0.00094 11 4YY 0.00024 0.00003 0.00415 -0.00630 -0.00053 12 4ZZ 0.00023 0.00035 -0.00759 0.00890 -0.00041 13 4XY -0.00009 0.00024 0.00005 -0.00132 -0.00090 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 0.00013 0.00000 -0.07087 0.10578 0.01831 17 2S -0.00046 -0.00037 0.14225 -0.20944 -0.03626 18 2PX 0.00004 0.00010 -0.00340 0.03635 0.02264 19 2PY 0.00016 0.00006 -0.00476 0.00609 0.00684 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00215 0.00245 0.00213 -0.01131 -0.00727 22 3PX 0.00478 0.00448 -0.00665 -0.00966 -0.00646 23 3PY 0.00261 -0.00092 0.00159 0.00109 -0.00076 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00017 0.00022 0.00780 -0.01128 -0.00256 26 4YY -0.00001 0.00007 -0.00390 0.00815 0.00266 27 4ZZ -0.00015 -0.00011 -0.01162 0.01803 0.00326 28 4XY 0.00001 0.00006 0.00078 -0.00227 0.00009 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 N 1S -0.00009 0.00006 -0.06720 0.07436 0.01038 32 2S 0.00028 0.00016 0.13614 -0.14436 -0.02033 33 2PX -0.00002 0.00003 0.00967 0.00880 0.00267 34 2PY -0.00011 0.00011 0.03184 -0.03834 -0.00207 35 2PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 36 3S -0.00088 -0.00157 0.12395 -0.20006 -0.03062 37 3PX -0.00250 0.00130 -0.00321 -0.01057 -0.00187 38 3PY -0.00054 -0.00177 0.02268 -0.04118 -0.00572 39 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 40 4XX -0.00065 0.00017 0.00375 -0.00224 -0.00085 41 4YY -0.00011 0.00015 0.00542 -0.00555 -0.00034 42 4ZZ 0.00023 0.00012 -0.00796 0.01019 0.00131 43 4XY -0.00024 0.00016 -0.00008 0.00112 0.00046 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 0.99285 -0.00526 -0.06585 0.02760 0.00298 47 2S 0.04941 -0.00080 0.13295 -0.05361 -0.00680 48 2PX -0.00002 -0.00002 -0.00409 0.06388 0.00007 49 2PY -0.00070 -0.00038 -0.00576 -0.00861 0.01462 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01207 0.00901 -0.00686 -0.01192 0.01622 52 3PX 0.00305 0.00440 -0.04828 -0.06984 -0.01927 53 3PY -0.00877 0.00413 -0.00896 -0.00739 0.01346 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00815 -0.00018 0.00662 -0.00209 -0.00164 56 4YY -0.00914 -0.00025 -0.00167 0.00008 0.00101 57 4ZZ -0.00953 -0.00011 -0.00884 0.00405 0.00053 58 4XY -0.00020 0.00013 -0.00190 -0.00135 0.00113 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 0.00483 0.99279 -0.04543 0.02706 -0.02316 62 2S -0.00035 0.05014 0.08242 -0.05332 0.04471 63 2PX -0.00003 -0.00056 -0.01547 0.04512 0.02151 64 2PY 0.00028 -0.00016 -0.01987 0.01518 0.02478 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00958 -0.01759 0.06347 0.00197 -0.01798 67 3PX -0.00256 -0.00918 0.07649 -0.00271 -0.00507 68 3PY -0.00710 0.00292 -0.00585 -0.00394 0.01941 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00023 -0.00866 0.00382 -0.00293 0.00295 71 4YY -0.00013 -0.00922 0.00253 0.00044 0.00253 72 4ZZ -0.00019 -0.00958 -0.00635 0.00354 -0.00274 73 4XY -0.00006 0.00010 0.00139 -0.00090 0.00522 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 -0.00009 -0.00297 -0.04316 -0.01620 -0.12259 77 2S -0.00019 -0.00074 0.09010 0.03209 0.23934 78 2PX 0.00001 0.00023 0.01229 0.01820 0.02007 79 2PY -0.00003 0.00013 0.00849 0.00450 0.14393 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00179 0.00931 -0.03407 0.00796 0.05508 82 3PX -0.00227 -0.00172 0.00125 0.00398 -0.01540 83 3PY -0.00044 -0.00566 0.03810 -0.00383 -0.05972 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00001 -0.00047 -0.00173 -0.00109 -0.01573 86 4YY 0.00007 -0.00024 0.00410 0.00201 0.01660 87 4ZZ -0.00005 -0.00021 -0.00616 -0.00260 -0.02116 88 4XY 0.00006 -0.00014 -0.00151 -0.00229 0.00019 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 N 1S 0.00005 0.00006 -0.05939 -0.04265 -0.04007 92 2S 0.00018 0.00017 0.11756 0.08638 0.08252 93 2PX 0.00004 0.00001 -0.00533 0.00559 -0.03040 94 2PY -0.00004 -0.00002 -0.02595 -0.02409 0.03952 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00271 -0.00355 0.14696 0.08110 0.07612 97 3PX -0.00023 0.00126 -0.01525 0.00212 -0.01866 98 3PY 0.00220 0.00025 -0.01853 -0.01849 0.03042 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00017 0.00022 0.00170 0.00094 0.00512 101 4YY 0.00003 0.00017 0.00667 0.00616 0.00138 102 4ZZ 0.00007 0.00006 -0.00700 -0.00493 -0.00401 103 4XY -0.00004 0.00003 -0.00218 -0.00165 -0.00339 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 0.00005 0.00000 -0.09964 -0.08755 0.03757 107 2S -0.00044 -0.00005 0.20185 0.17352 -0.07204 108 2PX 0.00008 -0.00007 0.03820 0.06467 -0.05327 109 2PY 0.00006 0.00000 -0.02907 -0.03204 0.05319 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00020 0.00108 0.01253 0.01454 -0.00873 112 3PX -0.00229 -0.00192 0.00584 -0.01973 0.02801 113 3PY 0.00460 0.00077 -0.00396 0.01134 -0.01065 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00005 0.00646 0.00430 -0.00477 116 4YY -0.00003 0.00002 -0.00355 -0.00443 0.00667 117 4ZZ -0.00016 -0.00001 -0.01643 -0.01528 0.00735 118 4XY 0.00000 0.00001 -0.00686 -0.00851 0.00427 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 N 1S -0.00007 0.00009 -0.07791 -0.03477 0.01822 122 2S 0.00037 0.00031 0.15427 0.06626 -0.04021 123 2PX 0.00001 0.00001 0.00995 0.03312 -0.01159 124 2PY -0.00012 0.00005 0.02487 0.00934 0.00225 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.00312 -0.00448 0.19665 0.10786 -0.01401 127 3PX 0.00450 0.00040 -0.00348 0.01275 -0.01183 128 3PY -0.00138 -0.00200 0.03362 0.02371 0.00929 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX -0.00063 0.00022 0.00614 0.00269 -0.00327 131 4YY -0.00010 0.00023 0.00276 0.00104 -0.00048 132 4ZZ 0.00025 0.00013 -0.00963 -0.00495 0.00132 133 4XY 0.00042 -0.00002 0.00085 0.00261 -0.00091 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 O 1S -0.00003 -0.00007 -0.03640 -0.01499 -0.16989 137 2S -0.00014 -0.00033 0.08165 0.03125 0.36021 138 2PX 0.00001 -0.00002 0.00008 0.00179 -0.00251 139 2PY 0.00003 -0.00001 -0.03486 -0.01366 -0.14665 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00056 0.00219 0.05479 0.03376 0.38205 142 3PX 0.00015 0.00023 0.00122 0.00061 0.00163 143 3PY -0.00015 -0.00027 -0.01120 -0.00685 -0.06327 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XX -0.00008 -0.00014 -0.00113 -0.00128 -0.01194 146 4YY -0.00010 -0.00014 0.00439 0.00091 0.00883 147 4ZZ -0.00012 -0.00023 -0.00078 -0.00118 -0.00995 148 4XY 0.00000 -0.00002 -0.00039 -0.00030 0.00004 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S -0.00013 -0.00006 -0.09626 -0.10073 0.06531 152 2S -0.00056 -0.00026 0.20757 0.21299 -0.13700 153 2PX 0.00002 0.00002 -0.08035 -0.08073 0.05043 154 2PY 0.00000 -0.00002 0.04103 0.04236 -0.02354 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S 0.00395 0.00169 0.18906 0.22178 -0.15440 157 3PX -0.00096 -0.00030 -0.03149 -0.03570 0.02290 158 3PY 0.00002 0.00021 0.01563 0.01832 -0.01031 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XX -0.00030 -0.00016 0.00526 0.00349 -0.00156 161 4YY -0.00040 -0.00016 -0.00274 -0.00429 0.00379 162 4ZZ -0.00030 -0.00016 -0.00464 -0.00626 0.00429 163 4XY 0.00000 -0.00001 -0.00629 -0.00651 0.00335 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S -0.00013 -0.00011 -0.05547 0.09831 0.02575 167 2S -0.00060 -0.00050 0.11906 -0.20881 -0.05489 168 2PX -0.00005 -0.00006 0.05270 -0.09064 -0.02252 169 2PY 0.00001 -0.00001 0.00497 -0.00899 -0.00183 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00410 0.00337 0.11067 -0.20966 -0.05569 172 3PX 0.00081 0.00057 0.02241 -0.03987 -0.00897 173 3PY -0.00031 0.00031 0.00158 -0.00394 -0.00046 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4XX -0.00040 -0.00038 0.00469 -0.00697 -0.00145 176 4YY -0.00038 -0.00029 -0.00349 0.00680 0.00164 177 4ZZ -0.00034 -0.00029 -0.00280 0.00579 0.00144 178 4XY -0.00007 0.00003 0.00080 -0.00156 -0.00021 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S -0.00010 -0.00012 0.03612 0.01771 -0.01149 182 2S -0.00030 -0.00017 0.00333 0.00452 0.00121 183 14 H 1S -0.00004 -0.00007 0.02662 0.02099 0.02026 184 2S -0.00003 0.00018 -0.00039 0.00136 0.00024 185 15 H 1S -0.00018 -0.00026 0.02031 -0.02684 0.00295 186 2S -0.00035 -0.00081 0.00355 -0.00408 0.00203 187 16 H 1S -0.00012 -0.00020 0.02787 -0.03124 -0.00565 188 2S -0.00033 -0.00012 0.00168 -0.00648 -0.00130 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.02106 -0.98161 -0.94310 -0.92465 -0.79424 1 1 N 1S 0.03302 0.08420 -0.08687 0.11102 0.05721 2 2S -0.06265 -0.17292 0.17596 -0.22883 -0.12602 3 2PX -0.03453 -0.01880 0.00997 -0.00822 0.12113 4 2PY 0.01856 0.02788 -0.00436 -0.00949 0.00362 5 2PZ 0.00000 -0.00001 0.00001 -0.00001 -0.00001 6 3S -0.11263 -0.18299 0.24216 -0.29563 -0.13786 7 3PX -0.03134 -0.01286 0.02627 -0.02316 0.04840 8 3PY 0.01783 0.02301 -0.01438 0.01206 -0.01090 9 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 10 4XX 0.00220 0.00109 0.00147 -0.00248 0.00871 11 4YY -0.00079 -0.00540 0.00195 -0.00199 -0.00781 12 4ZZ 0.00472 0.00907 -0.00964 0.01127 0.00320 13 4XY 0.00579 0.00416 -0.00292 0.00421 -0.00395 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 -0.05061 0.00450 -0.00701 0.00166 0.04561 17 2S 0.09733 -0.01055 0.01451 -0.00447 -0.10120 18 2PX -0.19082 -0.14375 0.02026 0.01535 -0.10563 19 2PY -0.00746 -0.03499 0.07646 -0.11756 -0.03535 20 2PZ 0.00001 0.00001 0.00000 0.00000 0.00001 21 3S 0.04076 0.01992 -0.00798 -0.00253 -0.05218 22 3PX 0.06109 0.01997 -0.00903 0.00296 -0.01876 23 3PY 0.00823 0.00141 -0.00180 0.00954 -0.00088 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.01020 0.00573 -0.00277 0.00190 0.01050 26 4YY -0.01663 -0.01093 0.00204 -0.00101 -0.01172 27 4ZZ -0.01041 -0.00071 -0.00088 0.00024 0.00477 28 4XY 0.00588 -0.00103 0.01057 -0.01686 -0.00028 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 N 1S 0.07203 0.03839 0.07100 -0.12496 0.03815 32 2S -0.14404 -0.07669 -0.14950 0.25738 -0.08534 33 2PX -0.05523 0.00433 -0.02097 0.00598 0.09365 34 2PY -0.02149 -0.03250 0.01723 -0.01178 0.02755 35 2PZ -0.00001 0.00000 -0.00001 0.00002 -0.00001 36 3S -0.18468 -0.11031 -0.16517 0.34883 -0.08872 37 3PX -0.04457 -0.00151 -0.01850 0.02276 0.03611 38 3PY -0.02037 -0.02833 0.01082 0.01974 0.01571 39 3PZ -0.00001 0.00000 -0.00001 0.00001 0.00000 40 4XX 0.00015 0.00569 -0.00291 -0.00098 0.00486 41 4YY -0.00257 -0.00500 -0.00133 0.00411 -0.00586 42 4ZZ 0.00870 0.00450 0.00641 -0.01251 0.00171 43 4XY -0.00679 -0.00165 -0.00253 0.00466 0.00644 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 0.08983 -0.02986 0.03487 -0.00908 -0.09776 47 2S -0.17512 0.06033 -0.07336 0.02140 0.20411 48 2PX 0.01246 0.12096 0.01687 -0.12149 0.00813 49 2PY 0.01770 -0.04992 0.07282 -0.02727 0.12958 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00341 -0.00550 -0.04192 -0.04546 0.14654 52 3PX 0.01590 -0.04111 -0.02512 0.11278 0.00510 53 3PY -0.03441 0.00599 -0.01701 -0.03110 0.03528 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00598 0.00294 -0.00562 0.00398 -0.00989 56 4YY 0.00216 -0.00251 0.00408 -0.00462 0.00673 57 4ZZ 0.01322 -0.00444 0.00480 -0.00106 -0.01023 58 4XY 0.00243 -0.00690 -0.00159 0.01390 0.00104 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 0.04473 0.02818 -0.04644 0.04028 -0.13192 62 2S -0.08128 -0.05714 0.08742 -0.07921 0.26535 63 2PX 0.02428 0.07219 -0.02784 0.06397 0.08261 64 2PY 0.04039 -0.01299 0.01984 -0.02472 -0.06942 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.02395 0.01329 0.05741 0.00227 0.16300 67 3PX -0.02604 0.02996 0.07407 -0.08978 0.01622 68 3PY 0.02486 0.00357 -0.03078 -0.05035 0.00884 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00077 -0.00671 0.00868 -0.00632 -0.00660 71 4YY -0.00253 0.00311 -0.00718 0.00454 0.00452 72 4ZZ 0.00652 0.00361 -0.00615 0.00526 -0.01281 73 4XY 0.00068 -0.00156 -0.00227 0.00586 0.00353 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 -0.01394 -0.00341 -0.01604 -0.01017 -0.05285 77 2S 0.02802 0.00709 0.03657 0.02186 0.11108 78 2PX 0.01284 0.02674 0.04790 0.06403 -0.08283 79 2PY 0.04788 -0.04358 -0.14773 -0.05415 -0.11586 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.01322 -0.04005 -0.03279 0.05476 0.06353 82 3PX 0.01080 0.00458 -0.02279 -0.03105 0.00054 83 3PY -0.02059 0.01594 0.05336 -0.00371 -0.03928 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00449 0.00194 0.01524 0.00495 0.00235 86 4YY 0.00356 -0.00199 -0.01000 -0.00227 -0.00265 87 4ZZ -0.00264 -0.00016 -0.00019 -0.00103 -0.00486 88 4XY -0.00095 -0.00381 -0.00823 -0.00732 0.00816 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 N 1S -0.00456 -0.04587 -0.13963 -0.09582 0.03230 92 2S 0.01266 0.08985 0.28650 0.19976 -0.07093 93 2PX 0.01151 -0.01966 -0.00612 0.01006 -0.07170 94 2PY 0.00543 -0.01524 -0.01823 0.00186 0.03399 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.01844 0.12854 0.35746 0.23063 -0.08879 97 3PX 0.01440 -0.03159 -0.02765 -0.00270 -0.02356 98 3PY 0.00482 -0.01394 -0.01230 0.00038 0.00322 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00134 -0.00008 0.00446 0.00368 0.00398 101 4YY 0.00241 -0.00031 -0.00044 0.00023 -0.00452 102 4ZZ 0.00025 -0.00592 -0.01400 -0.00884 0.00176 103 4XY -0.00259 0.00382 0.00377 0.00141 -0.00340 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 -0.01802 -0.00596 -0.01963 -0.00291 0.03563 107 2S 0.03434 0.01387 0.04171 0.00908 -0.07959 108 2PX 0.09611 -0.17312 -0.04166 0.04046 0.08043 109 2PY -0.01485 0.04655 0.13854 0.10084 -0.02448 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.01301 -0.02116 -0.00820 -0.00032 -0.04002 112 3PX -0.02460 0.03021 0.01317 0.00327 0.00327 113 3PY 0.01866 -0.01169 -0.01461 -0.01144 -0.00764 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00048 -0.00138 -0.01187 -0.00905 0.00531 116 4YY -0.00270 0.00678 0.01387 0.00937 -0.00661 117 4ZZ -0.00394 0.00078 -0.00205 0.00013 0.00371 118 4XY -0.01009 0.01651 -0.00077 -0.00697 -0.01090 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 N 1S 0.07270 -0.12689 0.04666 0.08278 0.04508 122 2S -0.14564 0.25842 -0.10086 -0.16886 -0.09917 123 2PX 0.03984 -0.01888 0.02629 -0.00954 -0.09746 124 2PY -0.01769 0.02752 0.02770 0.00573 0.06213 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.19100 0.32420 -0.08470 -0.24941 -0.11916 127 3PX 0.04296 -0.02173 0.01188 0.01246 -0.03991 128 3PY -0.02091 0.03744 0.02574 -0.01373 0.02765 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX -0.00097 -0.00247 -0.00407 0.00296 0.00276 131 4YY -0.00244 0.00646 -0.00052 -0.00329 -0.00330 132 4ZZ 0.00863 -0.01390 0.00366 0.00868 0.00248 133 4XY 0.00381 -0.00160 0.00318 0.00254 -0.00745 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 O 1S -0.03693 0.02100 0.07692 0.02409 0.03033 137 2S 0.07822 -0.04605 -0.16356 -0.05096 -0.07131 138 2PX 0.00069 0.00472 0.00837 0.01129 -0.01500 139 2PY -0.02973 0.01479 0.04762 0.01303 0.00394 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.08704 -0.04274 -0.19216 -0.06113 -0.05364 142 3PX -0.00125 0.00194 0.00856 0.01109 -0.00772 143 3PY -0.01251 0.00205 0.01874 0.00666 -0.00811 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XX -0.00256 0.00043 0.00481 0.00147 -0.00057 146 4YY 0.00121 -0.00011 0.00066 0.00014 0.00072 147 4ZZ -0.00208 0.00076 0.00416 0.00145 -0.00056 148 4XY 0.00007 -0.00066 -0.00192 -0.00234 0.00249 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S -0.06337 0.09459 0.04355 0.00352 -0.03710 152 2S 0.13413 -0.20378 -0.09362 -0.00623 0.08131 153 2PX -0.04258 0.05653 0.03031 0.00938 -0.00120 154 2PY 0.02670 -0.03577 0.00131 0.01403 0.00527 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S 0.14854 -0.21159 -0.10147 -0.01426 0.09420 157 3PX -0.01716 0.01751 0.01154 0.00689 0.00117 158 3PY 0.01118 -0.01318 0.00566 0.00894 0.00233 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XX -0.00011 0.00058 -0.00134 -0.00174 -0.00246 161 4YY -0.00231 0.00253 0.00385 0.00280 -0.00128 162 4ZZ -0.00370 0.00439 0.00212 0.00066 -0.00118 163 4XY -0.00334 0.00361 -0.00093 -0.00167 0.00017 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S -0.13851 -0.07526 0.00943 0.00479 -0.04071 167 2S 0.29322 0.16254 -0.02011 -0.01129 0.09038 168 2PX 0.11219 0.05514 -0.00690 -0.00121 0.00569 169 2PY 0.01316 0.00349 0.00939 -0.01722 -0.00334 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.31852 0.16237 -0.02273 -0.00663 0.09351 172 3PX 0.04490 0.01681 -0.00161 0.00089 -0.00205 173 3PY 0.00510 0.00020 0.00609 -0.01151 -0.00284 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4XX 0.00484 0.00222 0.00000 0.00021 -0.00205 176 4YY -0.00909 -0.00373 0.00085 -0.00074 -0.00118 177 4ZZ -0.00853 -0.00372 0.00050 -0.00006 -0.00107 178 4XY 0.00205 0.00014 0.00215 -0.00361 -0.00085 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S -0.03536 0.06767 -0.03777 -0.05456 -0.06219 182 2S -0.00136 0.00275 -0.00109 -0.00528 -0.00752 183 14 H 1S 0.00688 0.01931 0.07904 0.06181 -0.04040 184 2S 0.00013 0.00159 0.00086 0.00242 -0.00230 185 15 H 1S -0.00953 -0.04058 0.05098 -0.07169 -0.05878 186 2S -0.00007 -0.00203 0.00258 -0.00701 -0.00274 187 16 H 1S -0.03108 -0.01439 -0.04840 0.08474 -0.05091 188 2S -0.00150 -0.00064 -0.00212 0.00866 -0.00612 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.70073 -0.69454 -0.66832 -0.63088 -0.58991 1 1 N 1S 0.02289 0.03989 0.02963 0.00797 -0.00809 2 2S -0.05056 -0.08967 -0.06562 -0.01888 0.01862 3 2PX 0.06354 0.00353 -0.06107 0.27398 -0.11632 4 2PY -0.02177 -0.19717 -0.19604 0.01422 0.08093 5 2PZ -0.00001 -0.00001 -0.00001 0.00000 0.00001 6 3S -0.06801 -0.11315 -0.08680 -0.02041 0.00085 7 3PX 0.03758 -0.00123 -0.02650 0.13366 -0.07585 8 3PY -0.01014 -0.10051 -0.08482 0.00192 0.03585 9 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 10 4XX 0.00288 -0.00233 -0.00377 0.00695 -0.00249 11 4YY -0.00147 -0.00012 0.00122 -0.00710 0.00420 12 4ZZ 0.00129 0.00144 0.00168 -0.00047 -0.00057 13 4XY 0.00247 0.00144 0.00729 -0.00741 -0.00360 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 -0.02413 -0.04465 -0.07004 0.05698 0.04172 17 2S 0.05453 0.09738 0.15821 -0.13492 -0.09928 18 2PX 0.05459 0.09237 0.12807 -0.06147 -0.05996 19 2PY -0.11612 0.00833 0.01239 -0.09178 0.13269 20 2PZ 0.00000 -0.00001 -0.00002 0.00001 0.00001 21 3S 0.02582 0.03109 0.07890 -0.08247 -0.07574 22 3PX 0.00399 0.03133 0.03774 0.00266 -0.01157 23 3PY 0.00188 0.00156 0.00548 -0.00092 0.01790 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00445 0.00697 -0.00112 0.01738 0.00835 26 4YY 0.00321 -0.00908 -0.00371 -0.00984 -0.00392 27 4ZZ -0.00240 -0.00586 -0.00777 0.00478 0.00353 28 4XY -0.00796 0.00051 -0.00039 -0.00077 0.00100 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 N 1S -0.03368 0.03756 0.02600 -0.00219 -0.01464 32 2S 0.07231 -0.08412 -0.05654 0.00742 0.02872 33 2PX -0.20751 0.01138 -0.06940 0.08523 0.31556 34 2PY -0.02219 0.22688 0.18770 0.02473 0.05295 35 2PZ 0.00001 -0.00002 -0.00002 0.00000 -0.00001 36 3S 0.11803 -0.11536 -0.08250 -0.02190 0.08969 37 3PX -0.09503 -0.00353 -0.03850 0.01911 0.16799 38 3PY 0.00052 0.10432 0.08890 0.00477 0.03643 39 3PZ 0.00001 -0.00001 -0.00001 0.00000 0.00000 40 4XX -0.00893 0.00006 -0.00078 -0.00014 0.00140 41 4YY 0.00731 -0.00273 -0.00036 -0.00091 -0.00739 42 4ZZ -0.00227 0.00135 0.00169 0.00008 -0.00201 43 4XY -0.00334 -0.00204 -0.00705 0.00590 0.00814 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 46 4 C 1S 0.09501 -0.03460 0.02001 0.02720 -0.02051 47 2S -0.20872 0.06979 -0.04456 -0.06037 0.04822 48 2PX -0.00608 -0.04607 -0.01006 -0.20366 -0.28603 49 2PY 0.12874 0.12938 0.03011 0.05311 -0.02147 50 2PZ 0.00001 0.00000 0.00000 -0.00001 -0.00002 51 3S -0.13023 0.09338 -0.04932 -0.03830 0.01965 52 3PX 0.03085 -0.03008 -0.01204 -0.07020 0.03669 53 3PY 0.00027 0.05427 -0.00512 0.00072 -0.01104 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00219 0.00469 0.00041 -0.00563 0.00531 56 4YY 0.00481 -0.00684 0.00136 0.00908 -0.00744 57 4ZZ 0.01100 -0.00383 0.00201 0.00337 -0.00208 58 4XY 0.00614 -0.00416 -0.00895 -0.00003 0.01991 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 -0.05532 0.00836 0.01330 -0.05911 0.04253 62 2S 0.11320 -0.01666 -0.03016 0.12624 -0.08901 63 2PX 0.07356 -0.06382 0.04409 -0.18180 0.02085 64 2PY 0.08916 -0.16303 -0.03301 0.02999 -0.05253 65 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 66 3S 0.09028 -0.04861 -0.01909 0.10495 -0.07386 67 3PX 0.00459 -0.00703 0.00459 0.00088 -0.06113 68 3PY 0.00204 0.02010 -0.02757 0.00931 -0.03000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00311 -0.00589 0.00457 0.00220 -0.00166 71 4YY -0.00711 0.00567 -0.00273 -0.00442 0.00546 72 4ZZ -0.00495 0.00030 0.00108 -0.00652 0.00394 73 4XY 0.00556 0.00407 0.00876 -0.00025 0.00527 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 -0.05330 0.06928 -0.05163 0.03327 -0.02534 77 2S 0.11404 -0.15366 0.11467 -0.07222 0.06002 78 2PX -0.10081 -0.00484 0.12461 -0.04178 0.13239 79 2PY -0.09485 0.11771 -0.08055 0.06374 -0.04112 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.08645 -0.10998 0.07675 -0.06226 0.07177 82 3PX -0.02595 0.03018 -0.00027 0.00686 0.00775 83 3PY -0.02890 0.00223 -0.01380 0.03774 -0.01416 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00236 -0.00910 0.00632 0.00733 -0.00161 86 4YY -0.00164 0.01209 -0.00960 -0.00330 0.00088 87 4ZZ -0.00469 0.00599 -0.00566 0.00365 -0.00295 88 4XY 0.00376 0.00131 -0.00496 0.00291 -0.00774 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 N 1S 0.03980 0.00861 -0.01574 -0.02111 0.00585 92 2S -0.08895 -0.01766 0.03276 0.04879 -0.01327 93 2PX -0.14007 0.08053 -0.08411 0.16831 -0.19643 94 2PY -0.07326 -0.16101 0.24980 0.01903 0.04935 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.11630 -0.03718 0.06147 0.07392 -0.00970 97 3PX -0.07074 0.04326 -0.04137 0.08686 -0.09564 98 3PY -0.03060 -0.07470 0.10888 0.00585 0.02222 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00247 -0.00803 0.00771 0.00089 -0.00399 101 4YY 0.00157 0.00739 -0.00711 0.00100 0.00196 102 4ZZ 0.00197 0.00061 -0.00131 -0.00029 0.00073 103 4XY -0.00328 0.00296 -0.00109 0.00552 -0.00375 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 -0.05521 -0.06119 0.06951 -0.00858 -0.03327 107 2S 0.12537 0.13929 -0.15921 0.02385 0.08079 108 2PX -0.15550 -0.07885 0.05420 0.01273 -0.12376 109 2PY -0.08024 0.08042 -0.15111 -0.01631 -0.13570 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.05621 0.06924 -0.09250 0.01910 0.05613 112 3PX -0.02174 -0.01908 0.02527 0.02014 -0.02777 113 3PY 0.00998 0.00642 -0.02859 -0.02450 -0.03005 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00034 -0.00437 0.00538 -0.01161 -0.00111 116 4YY -0.00440 -0.00056 0.00056 0.01130 -0.00280 117 4ZZ -0.00605 -0.00663 0.00737 -0.00005 -0.00268 118 4XY 0.00549 0.00410 0.00051 0.01321 0.00009 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 N 1S -0.00450 0.01762 -0.03147 -0.01445 0.02377 122 2S 0.01223 -0.04223 0.06772 0.03067 -0.04768 123 2PX 0.26381 0.08281 -0.00080 0.15624 0.24354 124 2PY 0.03688 0.13503 -0.17867 -0.26128 0.01174 125 2PZ 0.00000 0.00000 -0.00001 -0.00002 0.00000 126 3S -0.00180 -0.03155 0.10503 0.06410 -0.12370 127 3PX 0.13553 0.02711 -0.00365 0.05566 0.12395 128 3PY 0.01383 0.07129 -0.07795 -0.11688 -0.01038 129 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 130 4XX -0.00406 0.00040 -0.00543 -0.00470 0.00689 131 4YY 0.00273 -0.00308 0.00563 0.00918 -0.00314 132 4ZZ 0.00053 0.00017 -0.00248 -0.00081 0.00282 133 4XY 0.00843 0.00308 -0.00447 0.00350 0.00694 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 O 1S 0.02120 -0.04713 0.03235 -0.00406 0.00959 137 2S -0.04989 0.10357 -0.07130 0.01264 -0.01990 138 2PX -0.02956 0.00029 0.04115 -0.01167 0.04215 139 2PY -0.00875 0.01945 -0.02343 0.00739 -0.01685 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S -0.04697 0.14166 -0.09397 -0.00704 -0.03461 142 3PX -0.01284 -0.00160 0.02361 -0.00731 0.02395 143 3PY -0.01105 0.00985 -0.01297 0.01113 -0.00678 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XX -0.00051 -0.00206 0.00021 0.00205 0.00014 146 4YY 0.00217 -0.00582 0.00507 -0.00048 0.00205 147 4ZZ -0.00070 -0.00078 0.00053 0.00114 0.00065 148 4XY 0.00312 -0.00039 -0.00429 0.00160 -0.00486 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.02611 0.03019 -0.02864 0.02966 0.01406 152 2S -0.06033 -0.06836 0.06620 -0.06014 -0.03089 153 2PX -0.03115 -0.00843 0.00301 -0.02698 -0.05592 154 2PY -0.03163 0.01891 -0.04264 0.00418 -0.05642 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S -0.05910 -0.07627 0.06730 -0.11781 -0.04531 157 3PX -0.02196 -0.00872 0.00816 -0.00319 -0.02889 158 3PY -0.01345 0.01267 -0.02433 -0.00131 -0.02715 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XX 0.00513 0.00221 -0.00048 0.00510 0.00678 161 4YY -0.00295 0.00136 -0.00235 0.00375 -0.00366 162 4ZZ -0.00025 0.00006 0.00033 0.00202 0.00018 163 4XY 0.00072 -0.00256 0.00406 -0.00094 0.00196 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.01787 0.00755 0.02690 -0.04064 -0.02710 167 2S -0.03957 -0.02320 -0.06493 0.08678 0.05910 168 2PX 0.00991 0.00381 0.01745 -0.03476 -0.04300 169 2PY -0.03239 0.00150 0.00183 -0.03086 0.05606 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S -0.04825 0.00754 -0.05186 0.13423 0.08922 172 3PX 0.00641 0.01411 0.02012 -0.01502 -0.02127 173 3PY -0.01780 0.00236 0.00203 -0.01715 0.02970 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4XX 0.00273 -0.00087 0.00234 -0.00748 -0.00616 176 4YY -0.00024 -0.00263 -0.00178 -0.00242 0.00008 177 4ZZ 0.00037 -0.00196 -0.00130 -0.00146 -0.00044 178 4XY -0.00344 0.00011 0.00035 -0.00355 0.00412 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S -0.00375 -0.07716 0.11560 0.15556 -0.02057 182 2S -0.00214 -0.02412 0.03684 0.05625 -0.01132 183 14 H 1S -0.10261 -0.01373 0.04032 0.09440 -0.08076 184 2S -0.02412 -0.00383 0.01228 0.02338 -0.03295 185 15 H 1S -0.03837 -0.11597 -0.10067 -0.05228 0.07154 186 2S -0.00880 -0.02174 -0.03090 -0.01243 0.02803 187 16 H 1S 0.06606 -0.13735 -0.10193 -0.02108 -0.06161 188 2S 0.01819 -0.03892 -0.03075 -0.00413 -0.02749 26 27 28 29 30 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.56018 -0.52962 -0.51064 -0.50664 -0.49253 1 1 N 1S -0.01631 0.00570 0.00002 0.02350 0.00367 2 2S 0.03126 -0.02082 -0.00005 -0.05081 -0.00036 3 2PX 0.12101 0.00297 -0.00021 -0.27581 0.05892 4 2PY 0.04636 0.35247 0.00009 0.08228 -0.11962 5 2PZ 0.00001 0.00000 0.16829 -0.00010 -0.00001 6 3S 0.10999 0.00831 -0.00011 -0.13080 -0.06369 7 3PX 0.06583 0.02696 -0.00012 -0.16823 0.01592 8 3PY -0.01122 0.15808 0.00004 0.03790 -0.02895 9 3PZ 0.00001 0.00000 0.09830 -0.00006 -0.00001 10 4XX -0.00080 -0.00496 0.00000 0.00050 0.00323 11 4YY -0.00130 0.01149 0.00001 0.00768 -0.00559 12 4ZZ -0.00205 -0.00195 0.00000 0.00189 0.00209 13 4XY -0.00879 -0.00843 0.00000 -0.00036 0.01209 14 4XZ 0.00000 0.00000 0.00267 0.00000 0.00000 15 4YZ 0.00000 0.00001 -0.00772 0.00001 0.00000 16 2 C 1S 0.02866 -0.00444 -0.00002 -0.02151 -0.01201 17 2S -0.06840 0.01091 0.00005 0.05130 0.02982 18 2PX -0.03017 0.02060 -0.00003 -0.05505 0.03529 19 2PY -0.07929 -0.31086 0.00003 0.08865 0.06456 20 2PZ 0.00002 -0.00002 0.16991 -0.00011 -0.00001 21 3S -0.07388 0.00484 0.00003 0.02790 0.05291 22 3PX -0.02302 -0.00023 0.00000 -0.00897 0.02574 23 3PY -0.02481 -0.04353 0.00001 0.02314 0.01539 24 3PZ 0.00001 -0.00001 0.06605 -0.00004 -0.00001 25 4XX 0.00019 0.00116 -0.00001 -0.01300 0.00606 26 4YY 0.00212 -0.00088 0.00000 0.00568 -0.00578 27 4ZZ 0.00263 -0.00005 0.00000 -0.00167 -0.00096 28 4XY 0.00103 -0.02317 -0.00001 -0.00455 0.00276 29 4XZ 0.00000 0.00000 0.00772 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00038 0.00000 0.00000 31 3 N 1S -0.00058 -0.01187 0.00001 -0.00344 -0.00748 32 2S -0.00023 0.03608 -0.00002 0.00398 0.01854 33 2PX -0.12012 -0.06521 -0.00001 -0.00871 0.12377 34 2PY -0.11057 0.35216 0.00001 -0.05219 0.05283 35 2PZ 0.00003 -0.00005 0.21322 -0.00014 -0.00001 36 3S -0.01544 0.01872 0.00000 0.04531 0.03435 37 3PX -0.06898 -0.07134 -0.00001 0.00300 0.07760 38 3PY -0.05011 0.15935 0.00002 -0.01040 0.01205 39 3PZ 0.00002 -0.00003 0.13249 -0.00009 0.00000 40 4XX -0.00315 0.00761 0.00000 -0.00245 0.00215 41 4YY 0.00660 -0.01468 0.00000 0.00355 -0.00704 42 4ZZ -0.00065 0.00242 0.00000 -0.00064 0.00001 43 4XY 0.00425 -0.00845 0.00000 0.00522 -0.00655 44 4XZ 0.00000 0.00000 0.00470 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00810 -0.00001 0.00000 46 4 C 1S -0.01402 -0.01460 -0.00002 -0.02360 0.01456 47 2S 0.02671 0.02922 0.00005 0.05060 -0.02764 48 2PX 0.10643 -0.02181 -0.00005 -0.03330 -0.00308 49 2PY 0.13562 -0.03651 0.00016 0.20790 -0.25153 50 2PZ 0.00002 -0.00003 0.23619 -0.00017 0.00002 51 3S 0.08349 0.11249 0.00008 0.09858 -0.05314 52 3PX -0.03310 -0.06981 0.00003 0.06981 0.02932 53 3PY 0.05972 0.04390 0.00004 0.04432 -0.06556 54 3PZ 0.00001 -0.00002 0.10179 -0.00007 0.00001 55 4XX 0.00004 0.01465 -0.00001 -0.01104 0.01861 56 4YY -0.00161 -0.01156 0.00001 0.00749 -0.01274 57 4ZZ -0.00047 -0.00281 0.00000 0.00073 -0.00147 58 4XY -0.00497 -0.00459 0.00001 0.01090 0.00404 59 4XZ 0.00000 0.00000 -0.00136 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00012 0.00000 0.00000 61 5 C 1S -0.00260 0.02347 -0.00003 -0.03584 0.01130 62 2S 0.00803 -0.04746 0.00005 0.07177 -0.01923 63 2PX -0.15466 0.04879 0.00019 0.25620 -0.00242 64 2PY -0.14503 0.05352 -0.00011 -0.13092 0.26636 65 2PZ 0.00001 -0.00001 0.17251 -0.00011 0.00001 66 3S -0.01352 -0.11023 0.00010 0.14035 -0.04741 67 3PX 0.05414 0.06677 0.00001 0.00529 -0.08377 68 3PY 0.02185 0.08381 0.00000 0.01175 0.05069 69 3PZ 0.00001 0.00000 0.08262 -0.00006 0.00000 70 4XX -0.00019 -0.00865 -0.00001 -0.01866 0.00927 71 4YY 0.00032 0.00587 0.00001 0.01252 -0.00427 72 4ZZ -0.00105 0.00275 0.00000 0.00052 0.00075 73 4XY -0.01150 -0.00718 0.00000 0.00569 0.00892 74 4XZ 0.00000 0.00000 -0.00232 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.00640 0.00000 0.00000 76 6 C 1S 0.04128 -0.00340 0.00001 0.00702 -0.05312 77 2S -0.08569 0.00956 -0.00002 -0.01844 0.12199 78 2PX 0.20960 -0.01910 -0.00012 -0.18502 -0.16479 79 2PY 0.05804 0.00587 -0.00001 -0.00181 0.08950 80 2PZ 0.00001 -0.00001 0.12851 -0.00009 0.00002 81 3S -0.15627 -0.03290 0.00000 0.00808 0.17774 82 3PX 0.09030 0.02468 0.00001 0.00378 -0.07868 83 3PY 0.05527 0.00814 -0.00002 -0.02786 -0.01878 84 3PZ 0.00000 0.00000 0.05021 -0.00003 0.00001 85 4XX 0.00870 0.00212 0.00000 -0.00032 0.00313 86 4YY -0.00184 -0.00183 0.00000 0.00115 -0.01598 87 4ZZ 0.00283 0.00017 0.00000 0.00226 -0.00375 88 4XY -0.00171 0.00043 0.00001 0.01557 0.00465 89 4XZ 0.00000 0.00000 0.00007 0.00000 0.00000 90 4YZ 0.00000 0.00000 -0.00426 0.00000 0.00000 91 7 N 1S -0.00586 -0.00005 0.00001 0.01119 0.01483 92 2S 0.01388 0.00073 -0.00001 -0.02633 -0.03092 93 2PX 0.04509 0.02698 0.00018 0.28429 0.17719 94 2PY 0.27673 0.02789 0.00003 0.09085 0.11951 95 2PZ 0.00001 -0.00001 0.14463 -0.00011 0.00005 96 3S 0.01671 -0.00335 -0.00003 -0.06374 -0.07622 97 3PX 0.02170 0.01714 0.00010 0.15931 0.10375 98 3PY 0.13147 0.00558 0.00000 0.02304 0.08865 99 3PZ 0.00000 0.00000 0.09218 -0.00007 0.00003 100 4XX 0.00269 0.00152 0.00001 0.01095 0.00725 101 4YY 0.00016 -0.00022 0.00000 -0.00241 0.00132 102 4ZZ -0.00026 0.00015 0.00000 -0.00069 0.00108 103 4XY 0.00816 0.00122 0.00001 0.01070 0.00454 104 4XZ 0.00000 0.00000 -0.00359 0.00000 0.00000 105 4YZ 0.00000 0.00000 -0.00417 0.00000 0.00000 106 8 C 1S 0.01819 0.00523 0.00000 -0.00738 -0.01849 107 2S -0.04522 -0.01337 0.00001 0.02083 0.04736 108 2PX -0.10147 -0.00446 0.00004 0.03788 -0.03945 109 2PY -0.21731 -0.01260 -0.00005 -0.10726 -0.12468 110 2PZ 0.00001 -0.00001 0.17597 -0.00014 0.00006 111 3S -0.04300 -0.01142 -0.00002 -0.01957 0.05273 112 3PX -0.01253 0.00138 0.00002 0.02351 -0.00123 113 3PY -0.02826 -0.00769 -0.00001 -0.02030 0.00141 114 3PZ 0.00000 0.00000 0.06911 -0.00005 0.00003 115 4XX 0.01479 0.00244 -0.00001 -0.00416 0.00846 116 4YY -0.01196 -0.00209 0.00000 -0.00063 -0.01055 117 4ZZ 0.00138 0.00029 0.00000 -0.00050 -0.00138 118 4XY 0.00731 0.00107 0.00001 0.01537 0.00881 119 4XZ 0.00000 0.00000 -0.00533 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 121 9 N 1S -0.00852 -0.00784 0.00000 0.00742 -0.01116 122 2S 0.01884 0.01433 -0.00001 -0.01512 0.02940 123 2PX 0.09061 -0.02228 0.00009 0.13869 0.00614 124 2PY 0.24204 0.04222 -0.00010 -0.05416 0.22858 125 2PZ 0.00002 -0.00002 0.22061 -0.00017 0.00007 126 3S 0.06017 0.06429 -0.00004 -0.06054 0.04076 127 3PX 0.05299 -0.02338 0.00007 0.10671 0.02025 128 3PY 0.13030 0.02556 -0.00005 -0.03239 0.10347 129 3PZ 0.00001 -0.00001 0.13753 -0.00011 0.00004 130 4XX 0.00169 -0.00053 0.00000 -0.00081 0.01033 131 4YY -0.00850 -0.00366 0.00001 0.00508 -0.01695 132 4ZZ 0.00009 -0.00108 0.00000 0.00068 0.00090 133 4XY -0.00375 -0.00001 0.00000 -0.00333 0.00504 134 4XZ 0.00000 0.00000 -0.00247 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00691 0.00000 0.00000 136 10 O 1S -0.00792 0.00709 -0.00001 -0.00513 0.06020 137 2S 0.02130 -0.01644 0.00001 0.00821 -0.12950 138 2PX 0.09583 -0.01456 -0.00004 -0.06031 -0.08611 139 2PY 0.01676 -0.01123 0.00003 0.02196 -0.18758 140 2PZ 0.00000 0.00000 0.06951 -0.00005 0.00002 141 3S 0.01083 -0.02154 0.00004 0.03354 -0.23198 142 3PX 0.04489 -0.01392 -0.00003 -0.03930 -0.04235 143 3PY 0.01492 -0.00584 0.00001 0.00898 -0.09204 144 3PZ 0.00000 0.00000 0.03648 -0.00003 0.00001 145 4XX 0.00133 0.00069 0.00000 -0.00025 0.00213 146 4YY -0.00157 0.00080 0.00000 -0.00337 0.01737 147 4ZZ 0.00156 -0.00010 0.00000 -0.00074 -0.00029 148 4XY -0.00766 0.00202 0.00001 0.00776 0.00764 149 4XZ 0.00000 0.00000 -0.00029 0.00000 0.00000 150 4YZ 0.00000 0.00000 -0.00656 0.00000 0.00000 151 11 O 1S -0.01315 -0.00372 0.00002 0.03272 0.01813 152 2S 0.02782 0.00847 -0.00005 -0.06915 -0.03737 153 2PX -0.01452 0.00800 -0.00006 -0.09134 -0.07160 154 2PY -0.08011 -0.00457 0.00002 0.02144 0.00053 155 2PZ 0.00000 -0.00001 0.09865 -0.00008 0.00004 156 3S 0.04979 0.01123 -0.00009 -0.13073 -0.07586 157 3PX -0.01057 0.00479 -0.00003 -0.04307 -0.03620 158 3PY -0.04289 -0.00210 0.00001 0.00700 -0.00605 159 3PZ 0.00000 0.00000 0.05230 -0.00004 0.00002 160 4XX 0.00376 -0.00036 0.00001 0.00984 0.00826 161 4YY -0.00749 -0.00039 0.00000 0.00112 -0.00196 162 4ZZ -0.00037 0.00009 0.00000 0.00045 0.00060 163 4XY 0.00619 0.00063 0.00000 -0.00182 0.00074 164 4XZ 0.00000 0.00000 -0.00813 0.00001 0.00000 165 4YZ 0.00000 0.00000 0.00410 0.00000 0.00000 166 12 O 1S -0.01140 0.00752 0.00002 0.03009 -0.00456 167 2S 0.02597 -0.01557 -0.00005 -0.06428 0.00865 168 2PX -0.01812 0.02979 0.00006 0.07543 -0.01376 169 2PY -0.03961 -0.10949 0.00003 0.06478 0.03043 170 2PZ 0.00001 -0.00001 0.08829 -0.00006 -0.00001 171 3S 0.03247 -0.02979 -0.00009 -0.11206 0.02343 172 3PX -0.01074 0.01407 0.00003 0.03618 -0.00503 173 3PY -0.01948 -0.06242 0.00002 0.03523 0.01745 174 3PZ 0.00000 -0.00001 0.04561 -0.00003 0.00000 175 4XX -0.00163 0.00429 0.00001 0.00813 -0.00234 176 4YY -0.00015 -0.00185 0.00000 0.00172 -0.00029 177 4ZZ 0.00019 0.00036 0.00000 0.00032 -0.00030 178 4XY -0.00279 -0.01219 0.00000 0.00493 0.00249 179 4XZ 0.00000 0.00000 0.00859 -0.00001 0.00000 180 4YZ 0.00000 0.00000 0.00078 0.00000 0.00000 181 13 H 1S -0.12761 -0.02264 0.00005 0.03467 -0.14265 182 2S -0.05677 -0.01867 0.00003 0.01940 -0.09707 183 14 H 1S 0.10851 0.02244 0.00010 0.16419 0.11435 184 2S 0.04590 0.00933 0.00005 0.08238 0.04650 185 15 H 1S 0.01646 0.18653 0.00009 0.08600 -0.08956 186 2S 0.01223 0.09568 0.00005 0.05037 -0.06117 187 16 H 1S 0.08263 -0.18691 0.00001 0.03973 -0.05230 188 2S 0.03990 -0.11055 0.00001 0.02431 -0.04353 31 32 33 34 35 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.46650 -0.44865 -0.43661 -0.42920 -0.41903 1 1 N 1S -0.00001 0.00556 0.00787 -0.00242 0.00000 2 2S 0.00001 -0.01232 -0.01608 0.00421 0.00000 3 2PX -0.00002 -0.03229 0.12122 0.03915 0.00001 4 2PY 0.00002 -0.01734 0.02701 -0.04306 -0.00001 5 2PZ -0.18720 0.00001 -0.00001 0.00001 0.09283 6 3S 0.00004 -0.03389 -0.05596 0.03164 0.00000 7 3PX -0.00001 -0.01445 0.05223 0.05430 0.00001 8 3PY 0.00000 -0.00528 0.03281 -0.01302 -0.00001 9 3PZ -0.12237 0.00001 0.00000 0.00001 0.06303 10 4XX 0.00000 0.00117 0.00944 0.00112 0.00000 11 4YY 0.00000 -0.00050 -0.00587 -0.00399 0.00000 12 4ZZ 0.00000 0.00015 0.00060 -0.00022 0.00000 13 4XY 0.00000 0.00287 0.00380 0.00622 0.00000 14 4XZ 0.00161 0.00000 0.00000 0.00000 0.00381 15 4YZ 0.00873 0.00000 0.00000 0.00000 0.00010 16 2 C 1S 0.00001 0.00302 -0.05965 -0.00562 0.00000 17 2S -0.00002 -0.00810 0.13948 0.01242 0.00000 18 2PX -0.00002 0.02086 -0.31757 0.03673 -0.00001 19 2PY 0.00000 0.04510 -0.03141 0.00910 0.00000 20 2PZ -0.24035 0.00002 0.00002 0.00002 -0.00704 21 3S -0.00003 0.00302 0.11852 0.03887 0.00000 22 3PX -0.00002 -0.00370 0.05170 0.01199 0.00000 23 3PY 0.00000 0.01373 0.00504 0.01212 0.00000 24 3PZ -0.10438 0.00001 0.00000 0.00001 -0.00301 25 4XX 0.00000 0.00136 -0.00239 0.00200 0.00000 26 4YY 0.00000 -0.00004 -0.01886 -0.00165 0.00000 27 4ZZ 0.00000 0.00015 -0.00728 -0.00049 0.00000 28 4XY 0.00000 -0.00160 0.00286 0.00036 0.00000 29 4XZ -0.00415 0.00000 0.00000 0.00000 -0.00010 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00577 31 3 N 1S -0.00001 -0.01139 0.01202 -0.00570 0.00000 32 2S 0.00002 0.01907 -0.02617 0.01319 0.00001 33 2PX -0.00002 0.05591 0.10062 0.04442 0.00000 34 2PY -0.00003 0.01808 -0.04134 0.03929 -0.00002 35 2PZ -0.19521 0.00001 -0.00001 0.00001 -0.10844 36 3S 0.00004 0.10536 -0.07839 0.03588 0.00000 37 3PX -0.00001 0.06155 0.04209 0.03115 0.00000 38 3PY 0.00000 0.02160 -0.04785 0.01917 -0.00002 39 3PZ -0.13162 0.00001 0.00000 0.00001 -0.07862 40 4XX 0.00000 -0.00219 0.00918 0.00140 0.00000 41 4YY 0.00000 -0.00241 -0.00560 -0.00491 0.00000 42 4ZZ 0.00000 -0.00219 0.00048 -0.00010 0.00000 43 4XY 0.00000 0.00085 -0.00163 -0.00519 0.00000 44 4XZ 0.00244 0.00000 0.00000 0.00000 -0.00367 45 4YZ -0.00768 0.00000 0.00000 0.00000 -0.00053 46 4 C 1S 0.00000 0.01588 -0.00690 0.01470 0.00000 47 2S 0.00000 -0.04257 0.02278 -0.03152 0.00000 48 2PX 0.00000 -0.06445 -0.06164 0.01413 0.00001 49 2PY 0.00004 -0.01577 -0.05160 -0.15581 0.00000 50 2PZ -0.04307 0.00000 -0.00001 0.00000 -0.10501 51 3S 0.00000 -0.07429 0.03997 -0.08862 0.00000 52 3PX 0.00001 0.06115 0.00417 0.01845 -0.00001 53 3PY 0.00001 0.02059 -0.04402 -0.07036 0.00001 54 3PZ -0.02167 0.00000 -0.00001 0.00000 -0.04798 55 4XX 0.00000 0.00486 -0.00108 0.00809 0.00000 56 4YY 0.00000 -0.00291 0.00074 -0.00383 0.00000 57 4ZZ 0.00000 -0.00037 0.00014 -0.00068 0.00000 58 4XY 0.00000 0.00627 0.00225 0.00197 0.00000 59 4XZ 0.01549 0.00000 0.00000 0.00000 -0.00392 60 4YZ -0.00237 0.00000 0.00000 0.00000 0.01148 61 5 C 1S 0.00000 -0.00624 -0.00950 -0.00738 0.00000 62 2S 0.00001 0.01204 0.02633 0.01135 0.00000 63 2PX 0.00002 0.05250 -0.09700 0.04463 -0.00002 64 2PY -0.00004 0.06535 0.03363 0.16201 0.00000 65 2PZ -0.05417 0.00001 -0.00001 0.00001 0.12573 66 3S 0.00003 0.00847 0.06524 0.08878 -0.00001 67 3PX 0.00002 -0.01560 0.00643 0.08219 0.00000 68 3PY -0.00001 0.00709 0.03071 0.00153 0.00001 69 3PZ -0.02020 0.00000 -0.00001 0.00001 0.06715 70 4XX 0.00000 -0.00141 0.00142 0.00875 0.00000 71 4YY 0.00000 -0.00101 -0.00214 -0.01109 0.00000 72 4ZZ 0.00000 -0.00040 -0.00056 -0.00119 0.00000 73 4XY 0.00000 0.00457 -0.00300 0.00016 0.00000 74 4XZ 0.01092 0.00000 0.00000 0.00000 0.00465 75 4YZ 0.00247 0.00000 0.00000 0.00000 0.00966 76 6 C 1S 0.00001 0.01997 0.01011 0.03983 0.00000 77 2S -0.00003 -0.05250 -0.01831 -0.09285 0.00000 78 2PX 0.00001 -0.13065 0.03885 -0.05784 0.00000 79 2PY -0.00003 -0.05535 -0.00266 -0.31141 0.00001 80 2PZ 0.09224 0.00000 0.00000 0.00001 0.33843 81 3S -0.00004 -0.03221 -0.06552 -0.07192 -0.00001 82 3PX 0.00001 -0.06302 0.02689 -0.01902 0.00001 83 3PY 0.00001 0.00210 0.03437 0.06531 0.00000 84 3PZ 0.04201 0.00000 0.00000 0.00000 0.17192 85 4XX 0.00000 0.00365 0.00298 0.01776 0.00000 86 4YY 0.00000 -0.00098 -0.00093 -0.00275 0.00000 87 4ZZ 0.00000 0.00236 0.00128 0.00706 0.00000 88 4XY 0.00000 0.00061 -0.00281 -0.00282 0.00000 89 4XZ 0.00767 0.00000 0.00000 0.00000 0.00253 90 4YZ -0.00141 0.00000 0.00000 0.00000 0.00886 91 7 N 1S 0.00000 -0.01590 -0.00578 -0.00914 0.00000 92 2S 0.00001 0.03058 0.01366 0.01627 0.00000 93 2PX -0.00001 0.09099 -0.03793 -0.02690 0.00000 94 2PY -0.00001 -0.02102 -0.00100 0.10380 0.00000 95 2PZ 0.21300 0.00000 0.00001 -0.00001 0.16727 96 3S 0.00002 0.10191 0.03223 0.07567 0.00000 97 3PX -0.00001 0.00811 -0.02739 -0.03308 0.00000 98 3PY -0.00001 -0.02369 -0.00125 0.03129 0.00000 99 3PZ 0.13879 0.00000 0.00001 -0.00001 0.11435 100 4XX 0.00000 0.00265 -0.00226 0.00645 0.00000 101 4YY 0.00000 -0.00606 0.00045 -0.00827 0.00000 102 4ZZ 0.00000 -0.00211 0.00027 -0.00116 0.00000 103 4XY 0.00000 0.01345 -0.00007 0.00441 0.00000 104 4XZ -0.00135 0.00000 0.00000 0.00000 -0.00793 105 4YZ -0.00713 0.00000 0.00000 0.00000 0.00894 106 8 C 1S 0.00001 0.06135 -0.00060 -0.00841 0.00000 107 2S -0.00001 -0.14870 0.00185 0.01792 0.00000 108 2PX 0.00000 -0.28207 -0.04104 0.06658 0.00000 109 2PY 0.00000 0.08322 -0.00239 -0.12841 0.00000 110 2PZ 0.27111 -0.00001 0.00002 -0.00002 -0.11939 111 3S -0.00002 -0.11879 0.00598 -0.01055 0.00000 112 3PX 0.00000 0.02870 -0.00686 -0.02479 0.00000 113 3PY -0.00001 -0.03103 -0.00610 -0.03092 0.00000 114 3PZ 0.11966 -0.00001 0.00001 -0.00001 -0.05773 115 4XX 0.00000 0.00660 -0.00040 0.00028 0.00000 116 4YY 0.00000 0.01348 0.00153 -0.00632 0.00000 117 4ZZ 0.00000 0.00669 0.00032 -0.00185 0.00000 118 4XY 0.00000 0.00993 -0.00131 -0.00314 0.00000 119 4XZ 0.00037 0.00000 0.00000 0.00000 0.00172 120 4YZ 0.00118 0.00000 0.00000 0.00000 0.01391 121 9 N 1S 0.00000 -0.01227 0.00499 0.00039 0.00000 122 2S 0.00000 0.02904 -0.00637 0.00316 0.00000 123 2PX 0.00001 0.10821 0.02121 -0.03847 0.00000 124 2PY -0.00003 0.04143 0.00946 0.05775 0.00001 125 2PZ 0.16354 -0.00001 0.00001 0.00000 -0.23581 126 3S -0.00001 0.04503 -0.04899 -0.02164 0.00000 127 3PX 0.00001 0.05741 0.02290 -0.01565 -0.00001 128 3PY -0.00002 0.03932 -0.00344 0.01124 0.00001 129 3PZ 0.11203 -0.00001 0.00000 0.00000 -0.16614 130 4XX 0.00000 -0.00675 0.00265 0.00745 0.00000 131 4YY 0.00000 0.00292 -0.00118 -0.00871 0.00000 132 4ZZ 0.00000 -0.00021 0.00164 0.00097 0.00000 133 4XY 0.00000 0.00353 0.00240 0.00125 0.00000 134 4XZ 0.00792 0.00000 0.00000 0.00000 0.00040 135 4YZ 0.00437 0.00000 0.00000 0.00000 -0.00217 136 10 O 1S -0.00001 -0.02340 -0.00435 -0.07774 0.00000 137 2S 0.00003 0.04861 0.01184 0.17152 0.00000 138 2PX 0.00001 -0.07823 0.01935 -0.01927 0.00000 139 2PY 0.00006 0.11752 0.02539 0.45870 -0.00001 140 2PZ 0.06214 0.00000 0.00000 0.00000 0.31704 141 3S 0.00005 0.09559 0.00509 0.26868 -0.00001 142 3PX 0.00000 -0.04243 0.00866 -0.01326 0.00000 143 3PY 0.00003 0.06171 0.01687 0.26388 0.00000 144 3PZ 0.03355 0.00000 0.00000 0.00000 0.18958 145 4XX 0.00000 0.00019 0.00104 0.00433 0.00000 146 4YY 0.00000 -0.00890 -0.00109 -0.03079 0.00000 147 4ZZ 0.00000 -0.00020 0.00107 0.00413 0.00000 148 4XY 0.00000 0.00599 -0.00150 0.00181 0.00000 149 4XZ 0.00032 0.00000 0.00000 0.00000 -0.00055 150 4YZ -0.00519 0.00000 0.00000 0.00000 -0.02356 151 11 O 1S 0.00000 -0.08995 -0.00678 0.02481 0.00000 152 2S 0.00001 0.19595 0.01487 -0.05508 0.00000 153 2PX 0.00002 0.39659 0.02288 -0.16474 -0.00001 154 2PY -0.00001 -0.24816 -0.03667 0.02549 0.00000 155 2PZ 0.19352 -0.00002 0.00001 -0.00001 -0.11995 156 3S 0.00002 0.33378 0.02628 -0.08680 0.00000 157 3PX 0.00001 0.21932 0.01253 -0.09543 0.00000 158 3PY -0.00001 -0.13941 -0.02093 0.01695 0.00000 159 3PZ 0.10955 -0.00001 0.00001 -0.00001 -0.07364 160 4XX 0.00000 -0.02402 -0.00111 0.01108 0.00000 161 4YY 0.00000 -0.00703 -0.00135 -0.00204 0.00000 162 4ZZ 0.00000 0.00331 0.00046 -0.00180 0.00000 163 4XY 0.00000 0.01917 0.00212 -0.00365 0.00000 164 4XZ -0.01429 0.00000 0.00000 0.00000 0.00817 165 4YZ 0.00738 0.00000 0.00000 0.00000 -0.00346 166 12 O 1S 0.00000 -0.00761 0.09478 -0.00536 0.00000 167 2S 0.00001 0.01694 -0.20798 0.01149 0.00000 168 2PX -0.00002 -0.03791 0.49373 -0.02686 0.00001 169 2PY 0.00000 0.02999 0.05541 0.00126 0.00000 170 2PZ -0.15861 0.00001 -0.00002 0.00002 -0.00736 171 3S 0.00001 0.02574 -0.34526 0.02091 -0.00001 172 3PX -0.00001 -0.02117 0.27669 -0.01434 0.00000 173 3PY 0.00000 0.01724 0.03208 -0.00094 0.00000 174 3PZ -0.08756 0.00001 -0.00001 0.00001 -0.00464 175 4XX 0.00000 -0.00282 0.03519 -0.00195 0.00000 176 4YY 0.00000 0.00056 -0.00312 -0.00011 0.00000 177 4ZZ 0.00000 0.00026 -0.00416 0.00011 0.00000 178 4XY 0.00000 0.00191 0.00487 -0.00013 0.00000 179 4XZ -0.01368 0.00000 0.00000 0.00000 -0.00057 180 4YZ -0.00129 0.00000 0.00000 0.00000 0.00020 181 13 H 1S 0.00002 -0.00383 -0.01125 -0.04928 0.00000 182 2S 0.00001 0.01424 -0.00784 -0.04707 0.00000 183 14 H 1S 0.00000 0.06776 -0.01492 0.03539 0.00000 184 2S 0.00000 0.06192 -0.01037 0.03396 0.00000 185 15 H 1S 0.00001 -0.00941 -0.02918 -0.03835 0.00000 186 2S 0.00001 0.00091 -0.02950 -0.01582 0.00000 187 16 H 1S 0.00001 -0.01067 -0.01220 -0.03337 0.00000 188 2S 0.00001 -0.00684 -0.02253 -0.02929 0.00000 36 37 38 39 40 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.38729 -0.33695 -0.31299 -0.30835 -0.29376 1 1 N 1S 0.00000 0.00001 0.00000 0.00804 0.00000 2 2S -0.00001 -0.00003 -0.00001 -0.01547 -0.00001 3 2PX 0.00000 0.00002 0.00001 0.02503 0.00001 4 2PY -0.00001 -0.00002 0.00001 0.03025 0.00001 5 2PZ 0.11283 0.41925 -0.01727 -0.00001 0.01809 6 3S 0.00000 -0.00005 -0.00001 -0.06013 -0.00001 7 3PX 0.00000 0.00002 0.00001 0.01362 0.00002 8 3PY -0.00001 -0.00002 0.00000 0.03505 0.00001 9 3PZ 0.07657 0.31660 -0.01950 -0.00001 0.00312 10 4XX 0.00000 0.00000 0.00000 0.00352 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.00045 0.00000 12 4ZZ 0.00000 0.00001 0.00000 0.00104 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00198 0.00000 14 4XZ -0.00880 0.00849 -0.00464 0.00000 -0.00012 15 4YZ -0.00417 -0.00143 0.00118 0.00000 -0.00029 16 2 C 1S 0.00000 0.00000 0.00000 0.00165 0.00000 17 2S 0.00000 0.00000 -0.00001 -0.00305 0.00000 18 2PX 0.00002 -0.00001 -0.00001 -0.00991 0.00000 19 2PY 0.00001 0.00002 0.00001 0.01870 0.00000 20 2PZ 0.24252 -0.07973 0.09124 -0.00002 0.00108 21 3S 0.00000 0.00001 -0.00001 -0.01119 0.00000 22 3PX 0.00000 0.00001 -0.00001 -0.00662 -0.00001 23 3PY 0.00000 0.00001 0.00002 0.05621 0.00002 24 3PZ 0.13205 -0.04882 0.06491 -0.00001 0.00701 25 4XX 0.00000 0.00000 0.00000 0.00329 0.00000 26 4YY 0.00000 0.00000 0.00000 -0.00360 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00022 0.00000 28 4XY 0.00000 0.00000 0.00000 -0.01300 0.00000 29 4XZ -0.01440 0.01341 -0.02799 0.00001 -0.00041 30 4YZ 0.00449 0.02492 0.00729 0.00000 0.00150 31 3 N 1S 0.00000 -0.00001 -0.00002 -0.01829 0.00000 32 2S 0.00001 0.00003 0.00004 0.04013 0.00001 33 2PX -0.00001 -0.00001 -0.00001 0.01303 -0.00001 34 2PY -0.00001 -0.00002 -0.00001 0.03609 0.00001 35 2PZ -0.09667 -0.30397 -0.33540 0.00010 -0.02764 36 3S 0.00001 0.00002 0.00009 0.11911 0.00003 37 3PX 0.00000 -0.00002 -0.00001 -0.00267 -0.00001 38 3PY -0.00001 -0.00004 0.00000 0.03779 0.00001 39 3PZ -0.06968 -0.23689 -0.27385 0.00008 -0.03287 40 4XX 0.00000 0.00000 0.00000 -0.00369 0.00000 41 4YY 0.00000 0.00000 0.00000 -0.00153 0.00000 42 4ZZ 0.00000 0.00000 -0.00001 -0.00086 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.00022 0.00000 44 4XZ -0.01395 0.00097 -0.00426 0.00000 -0.00029 45 4YZ 0.00153 0.00107 -0.00165 0.00000 -0.00006 46 4 C 1S 0.00000 0.00001 0.00001 0.02384 0.00000 47 2S -0.00001 -0.00001 -0.00002 -0.05133 0.00000 48 2PX 0.00002 0.00001 0.00000 -0.04281 0.00000 49 2PY 0.00001 0.00000 0.00002 0.00004 0.00000 50 2PZ -0.25974 -0.02010 -0.02033 0.00001 0.00183 51 3S -0.00001 0.00001 -0.00004 -0.15370 -0.00003 52 3PX 0.00000 -0.00003 0.00001 -0.01194 0.00000 53 3PY 0.00001 0.00001 -0.00001 -0.04083 -0.00001 54 3PZ -0.14429 -0.00440 -0.01499 0.00000 0.02243 55 4XX 0.00000 0.00000 0.00000 0.00818 0.00000 56 4YY 0.00000 0.00000 0.00000 -0.00483 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00121 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00445 0.00000 59 4XZ -0.00260 0.01086 0.02931 -0.00001 0.00169 60 4YZ 0.00150 0.01437 -0.00419 0.00000 0.00205 61 5 C 1S 0.00000 -0.00001 -0.00001 -0.01790 0.00000 62 2S 0.00000 0.00002 0.00001 0.03591 0.00000 63 2PX 0.00001 -0.00003 0.00001 0.03624 0.00000 64 2PY -0.00001 0.00001 0.00001 0.07278 0.00000 65 2PZ -0.11761 0.22341 -0.03792 0.00000 0.00946 66 3S -0.00001 0.00000 0.00004 0.14102 0.00002 67 3PX 0.00001 0.00001 0.00002 0.02017 0.00001 68 3PY 0.00001 0.00002 0.00000 -0.01763 -0.00001 69 3PZ -0.06448 0.13794 -0.03316 0.00000 0.01562 70 4XX 0.00000 0.00000 0.00000 0.00102 0.00000 71 4YY 0.00000 0.00000 0.00000 -0.00308 0.00000 72 4ZZ 0.00000 0.00000 0.00000 -0.00083 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00013 0.00000 74 4XZ -0.00633 -0.01704 0.00342 0.00000 0.00045 75 4YZ 0.00908 0.00177 0.00251 0.00000 -0.00277 76 6 C 1S 0.00000 0.00000 0.00000 -0.01383 0.00000 77 2S 0.00000 0.00000 0.00001 0.03162 0.00000 78 2PX 0.00000 0.00001 0.00001 0.03659 0.00000 79 2PY 0.00000 0.00000 -0.00001 -0.06315 0.00000 80 2PZ -0.05638 -0.07699 0.02813 0.00000 -0.05933 81 3S 0.00000 -0.00001 0.00000 0.06613 0.00000 82 3PX 0.00001 0.00001 0.00002 0.05378 0.00000 83 3PY -0.00001 0.00000 0.00000 -0.01620 0.00001 84 3PZ -0.03493 -0.04590 0.03474 0.00000 -0.05142 85 4XX 0.00000 0.00000 0.00000 0.00484 0.00000 86 4YY 0.00000 0.00000 0.00000 -0.00588 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00068 0.00000 88 4XY 0.00000 0.00000 0.00001 0.02264 0.00000 89 4XZ 0.00666 -0.01106 -0.00199 0.00000 0.01400 90 4YZ -0.00261 -0.01028 0.00836 0.00000 -0.03081 91 7 N 1S 0.00000 0.00000 0.00001 0.04682 0.00000 92 2S 0.00000 0.00000 -0.00002 -0.09379 0.00000 93 2PX 0.00000 0.00000 0.00001 0.02520 0.00000 94 2PY 0.00000 0.00000 0.00001 0.07651 0.00000 95 2PZ 0.12878 -0.10540 -0.09718 0.00001 0.43848 96 3S -0.00001 -0.00001 -0.00008 -0.35121 0.00000 97 3PX 0.00000 0.00000 0.00001 0.01234 -0.00001 98 3PY 0.00000 0.00000 0.00001 0.08165 0.00000 99 3PZ 0.08705 -0.08532 -0.07635 0.00000 0.36854 100 4XX 0.00000 0.00000 0.00000 0.00728 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00669 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00382 0.00000 103 4XY 0.00000 0.00000 0.00000 -0.00393 0.00000 104 4XZ 0.00421 0.00129 -0.00279 0.00000 -0.00103 105 4YZ -0.00630 -0.00264 0.00195 0.00000 -0.00330 106 8 C 1S 0.00000 0.00000 0.00000 -0.00397 0.00000 107 2S 0.00000 0.00000 0.00000 0.00963 0.00000 108 2PX 0.00001 0.00000 0.00000 -0.00170 0.00000 109 2PY 0.00000 0.00000 0.00002 0.04228 0.00000 110 2PZ 0.19081 0.02790 -0.05364 0.00001 -0.03204 111 3S 0.00000 0.00000 0.00000 0.01836 0.00000 112 3PX 0.00000 0.00000 0.00002 0.07259 0.00001 113 3PY 0.00000 0.00000 0.00004 0.16684 0.00001 114 3PZ 0.10603 0.02758 -0.04186 0.00001 -0.02985 115 4XX 0.00000 0.00000 0.00001 0.03056 0.00000 116 4YY 0.00000 0.00000 -0.00001 -0.03073 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00007 0.00000 118 4XY 0.00000 0.00000 0.00001 0.02869 0.00000 119 4XZ 0.01713 0.00316 -0.02496 0.00001 -0.01996 120 4YZ 0.00216 -0.00711 -0.00601 0.00000 0.02994 121 9 N 1S 0.00000 0.00000 -0.00001 -0.03365 0.00000 122 2S 0.00000 0.00000 0.00002 0.06858 0.00000 123 2PX 0.00000 0.00000 0.00003 0.11838 0.00000 124 2PY 0.00001 0.00000 -0.00001 0.04975 0.00000 125 2PZ -0.17594 0.02437 0.37171 -0.00009 -0.01490 126 3S 0.00000 0.00002 0.00005 0.25791 0.00001 127 3PX -0.00001 -0.00001 0.00003 0.10718 0.00000 128 3PY 0.00001 0.00001 -0.00001 0.05136 0.00001 129 3PZ -0.12936 0.00960 0.30530 -0.00007 -0.01361 130 4XX 0.00000 0.00000 0.00000 -0.00873 0.00000 131 4YY 0.00000 0.00000 0.00000 -0.00170 0.00000 132 4ZZ 0.00000 0.00000 0.00000 -0.00243 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00355 0.00000 134 4XZ 0.01368 0.00242 -0.00133 0.00000 -0.00171 135 4YZ -0.00213 0.00053 0.00055 0.00000 0.00307 136 10 O 1S 0.00000 0.00000 0.00000 -0.00049 0.00000 137 2S 0.00000 0.00000 0.00000 -0.00162 0.00000 138 2PX 0.00000 0.00001 0.00007 0.27459 0.00002 139 2PY 0.00000 0.00000 0.00001 0.04334 0.00000 140 2PZ -0.06461 -0.15402 0.10319 0.00000 -0.34712 141 3S 0.00000 0.00001 0.00000 0.00454 -0.00001 142 3PX 0.00000 0.00001 0.00005 0.18613 0.00001 143 3PY 0.00000 0.00000 0.00000 0.02639 0.00000 144 3PZ -0.03772 -0.10228 0.06706 0.00000 -0.24645 145 4XX 0.00000 0.00000 0.00000 -0.00020 0.00000 146 4YY 0.00000 0.00000 0.00000 -0.00212 0.00000 147 4ZZ 0.00000 0.00000 0.00000 -0.00013 0.00000 148 4XY 0.00000 0.00000 0.00000 -0.01263 0.00000 149 4XZ 0.00040 -0.00093 -0.00025 0.00000 0.00167 150 4YZ 0.00429 0.00920 -0.00510 0.00000 0.01738 151 11 O 1S 0.00000 0.00000 0.00000 -0.00092 0.00000 152 2S 0.00000 0.00000 0.00000 0.00088 0.00000 153 2PX 0.00000 0.00000 0.00006 0.26341 0.00000 154 2PY 0.00000 0.00001 0.00010 0.44485 0.00002 155 2PZ 0.24815 0.07638 -0.22216 0.00007 -0.33205 156 3S 0.00000 0.00000 0.00000 0.00970 0.00000 157 3PX 0.00000 0.00000 0.00004 0.17264 0.00000 158 3PY 0.00000 0.00000 0.00007 0.29547 0.00001 159 3PZ 0.15670 0.04924 -0.15491 0.00005 -0.24052 160 4XX 0.00000 0.00000 0.00000 -0.01736 0.00000 161 4YY 0.00000 0.00000 0.00000 0.01584 0.00000 162 4ZZ 0.00000 0.00000 0.00000 0.00021 0.00000 163 4XY 0.00000 0.00000 0.00000 -0.01260 0.00000 164 4XZ -0.01459 -0.00377 0.00987 0.00000 0.01529 165 4YZ 0.00811 0.00158 -0.00652 0.00000 -0.00625 166 12 O 1S 0.00000 0.00000 0.00000 -0.00017 0.00000 167 2S 0.00000 0.00000 0.00000 0.00075 0.00000 168 2PX 0.00000 -0.00001 0.00001 -0.00928 0.00000 169 2PY 0.00000 0.00003 0.00007 0.14690 0.00004 170 2PZ 0.28581 -0.18642 0.30850 -0.00007 0.00658 171 3S 0.00000 0.00001 -0.00001 0.00124 -0.00001 172 3PX 0.00000 -0.00001 0.00000 -0.00577 0.00000 173 3PY 0.00000 0.00002 0.00004 0.09541 0.00003 174 3PZ 0.17667 -0.12634 0.21272 -0.00005 0.00280 175 4XX 0.00000 0.00000 0.00000 -0.00079 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00105 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00012 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00652 0.00000 179 4XZ 0.01951 -0.01098 0.01647 0.00000 0.00014 180 4YZ 0.00217 0.00037 0.00227 0.00000 0.00012 181 13 H 1S 0.00000 0.00000 0.00000 -0.00493 0.00000 182 2S 0.00000 0.00000 -0.00001 -0.05436 0.00000 183 14 H 1S 0.00000 0.00000 0.00000 0.01000 0.00000 184 2S 0.00000 0.00000 0.00002 0.07513 0.00000 185 15 H 1S 0.00000 0.00001 0.00000 0.00029 0.00000 186 2S 0.00001 0.00000 0.00001 -0.01200 0.00000 187 16 H 1S 0.00000 -0.00001 -0.00001 -0.01082 0.00000 188 2S 0.00000 -0.00002 -0.00001 -0.02690 0.00000 41 42 43 44 45 (A)--O (A)--O (A)--O (A)--V (A)--V EIGENVALUES -- -0.28812 -0.27517 -0.21714 -0.03356 0.00527 1 1 N 1S 0.03053 -0.00032 -0.00001 0.00000 0.00000 2 2S -0.05778 -0.00035 0.00002 0.00000 0.00000 3 2PX 0.12050 -0.01975 0.00000 0.00000 -0.00001 4 2PY 0.10627 0.00389 0.00001 -0.00001 0.00001 5 2PZ -0.00002 -0.00001 -0.27408 0.11709 -0.05177 6 3S -0.26410 0.03369 0.00003 -0.00004 0.00000 7 3PX 0.10607 -0.04197 0.00000 0.00000 -0.00001 8 3PY 0.10586 -0.00530 0.00002 0.00001 0.00000 9 3PZ -0.00002 0.00000 -0.26623 0.15117 -0.07457 10 4XX 0.00812 0.00118 0.00000 0.00000 0.00000 11 4YY 0.00397 -0.00213 0.00000 0.00000 0.00000 12 4ZZ 0.00331 0.00054 0.00000 0.00000 0.00000 13 4XY -0.00003 0.00385 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01420 -0.00410 0.01603 15 4YZ 0.00000 0.00000 0.00232 0.00146 0.00299 16 2 C 1S 0.00260 -0.00596 0.00000 0.00000 0.00000 17 2S -0.00616 0.01432 -0.00001 -0.00001 0.00000 18 2PX -0.00585 0.02131 -0.00002 -0.00001 0.00000 19 2PY 0.00866 -0.00183 0.00000 0.00001 -0.00001 20 2PZ 0.00000 0.00000 -0.09642 -0.10883 -0.12404 21 3S -0.00243 0.01066 0.00001 0.00003 0.00001 22 3PX -0.01356 0.00393 0.00000 0.00003 0.00000 23 3PY 0.19335 -0.01748 0.00000 0.00001 -0.00001 24 3PZ 0.00000 0.00000 -0.03674 -0.08522 -0.10110 25 4XX 0.00866 -0.00326 0.00000 0.00000 0.00000 26 4YY -0.00778 0.00010 0.00000 0.00000 0.00000 27 4ZZ 0.00023 0.00023 0.00000 0.00000 0.00000 28 4XY -0.05075 0.00010 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.02820 -0.00770 -0.00435 30 4YZ 0.00000 0.00000 -0.00797 0.01300 -0.00850 31 3 N 1S -0.03187 -0.00155 -0.00001 -0.00001 0.00000 32 2S 0.06142 0.00560 0.00001 0.00002 -0.00001 33 2PX -0.15264 0.00993 0.00000 -0.00001 0.00000 34 2PY 0.09487 0.01384 -0.00001 -0.00002 0.00002 35 2PZ 0.00004 0.00001 -0.15208 -0.16176 0.09906 36 3S 0.27227 -0.00449 0.00003 0.00001 -0.00004 37 3PX -0.13067 0.00664 0.00000 -0.00003 0.00002 38 3PY 0.09969 0.00459 -0.00001 -0.00007 0.00002 39 3PZ 0.00004 0.00000 -0.15712 -0.20403 0.11691 40 4XX -0.00885 0.00192 0.00000 0.00000 0.00000 41 4YY -0.00207 -0.00289 0.00000 0.00000 0.00000 42 4ZZ -0.00308 0.00066 0.00000 0.00000 0.00000 43 4XY 0.00024 -0.00439 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00967 0.02398 -0.00249 45 4YZ 0.00000 0.00000 0.00043 0.00473 -0.00411 46 4 C 1S 0.00641 0.00478 0.00000 0.00000 0.00000 47 2S -0.01300 -0.00902 0.00000 0.00000 0.00001 48 2PX 0.06534 0.02111 0.00000 0.00000 0.00000 49 2PY 0.03255 -0.06968 0.00000 -0.00001 0.00000 50 2PZ 0.00001 0.00000 0.23330 0.41380 -0.11987 51 3S -0.04997 -0.04726 0.00001 0.00007 -0.00001 52 3PX 0.04429 -0.01921 0.00000 -0.00005 0.00000 53 3PY 0.00287 -0.05098 -0.00001 -0.00002 0.00002 54 3PZ 0.00000 0.00000 0.17355 0.45376 -0.15561 55 4XX 0.00439 -0.00141 0.00000 0.00000 0.00000 56 4YY -0.00334 0.00216 0.00000 0.00000 0.00000 57 4ZZ 0.00063 0.00058 0.00000 0.00000 0.00000 58 4XY -0.00955 0.00383 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00043 -0.00329 -0.01380 60 4YZ 0.00000 0.00000 0.02262 0.00029 0.01862 61 5 C 1S -0.00491 -0.03345 0.00000 0.00000 0.00000 62 2S 0.01124 0.06533 0.00000 0.00000 0.00000 63 2PX -0.07045 0.10546 -0.00001 0.00000 -0.00001 64 2PY 0.01097 0.11017 0.00000 0.00000 0.00001 65 2PZ -0.00002 0.00000 0.32722 -0.14333 0.22170 66 3S 0.03433 0.28907 0.00002 0.00000 0.00002 67 3PX -0.04656 0.12282 0.00000 0.00000 -0.00001 68 3PY -0.01546 0.07271 0.00000 0.00000 0.00003 69 3PZ -0.00001 0.00000 0.26246 -0.21317 0.29512 70 4XX -0.00221 0.00016 0.00000 0.00000 0.00000 71 4YY 0.00243 -0.00502 0.00000 0.00000 0.00000 72 4ZZ -0.00095 -0.00051 0.00000 0.00000 0.00000 73 4XY -0.00679 0.00072 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.01690 -0.02032 -0.00691 75 4YZ 0.00000 0.00000 -0.01297 -0.02930 -0.00028 76 6 C 1S 0.01097 -0.00337 0.00000 0.00000 0.00000 77 2S -0.02533 0.01327 0.00000 0.00000 0.00000 78 2PX 0.02428 -0.05417 0.00001 0.00000 0.00001 79 2PY 0.03166 -0.00793 0.00001 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.07359 -0.37099 -0.18180 81 3S -0.02998 -0.03049 -0.00001 0.00001 0.00000 82 3PX -0.00679 0.16087 0.00000 0.00001 0.00001 83 3PY 0.02278 0.02988 0.00001 -0.00002 0.00001 84 3PZ 0.00000 0.00000 0.03797 -0.32377 -0.18676 85 4XX 0.00169 -0.00162 0.00000 0.00000 0.00000 86 4YY 0.00094 -0.00063 0.00000 0.00000 0.00000 87 4ZZ -0.00009 0.00238 0.00000 0.00000 0.00000 88 4XY -0.00553 0.04532 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 -0.01323 0.01618 -0.02017 90 4YZ 0.00000 0.00000 -0.02120 0.02344 0.00844 91 7 N 1S -0.01451 0.02020 0.00000 0.00000 0.00000 92 2S 0.02993 -0.04420 0.00000 0.00000 0.00000 93 2PX -0.02288 0.13878 0.00000 0.00000 0.00000 94 2PY -0.02244 -0.15464 0.00000 0.00000 0.00000 95 2PZ -0.00002 0.00000 -0.06285 0.18154 -0.16209 96 3S 0.10871 -0.12689 0.00001 -0.00002 0.00000 97 3PX -0.01527 0.11943 -0.00001 0.00000 0.00000 98 3PY -0.01894 -0.14506 0.00000 0.00000 0.00000 99 3PZ -0.00002 0.00000 -0.05044 0.20819 -0.19360 100 4XX -0.00380 -0.00009 0.00000 0.00000 0.00000 101 4YY -0.00088 0.00473 0.00000 0.00000 0.00000 102 4ZZ -0.00099 0.00069 0.00000 0.00000 0.00000 103 4XY -0.00020 0.00141 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 -0.00460 0.01847 0.00831 105 4YZ 0.00000 0.00000 0.00256 -0.00775 -0.03375 106 8 C 1S 0.00393 -0.01235 0.00000 0.00000 0.00000 107 2S -0.00956 0.02925 0.00000 0.00000 0.00000 108 2PX 0.02302 -0.02370 0.00000 -0.00001 0.00000 109 2PY 0.00393 0.05454 0.00000 -0.00001 0.00000 110 2PZ 0.00000 0.00000 -0.06330 -0.01331 0.51895 111 3S -0.02159 0.04868 0.00000 0.00001 0.00000 112 3PX -0.01484 -0.06201 0.00000 -0.00001 0.00001 113 3PY -0.03409 -0.08195 0.00000 0.00001 -0.00001 114 3PZ 0.00000 0.00000 -0.01910 -0.01652 0.50393 115 4XX -0.00728 -0.02033 0.00000 0.00000 0.00000 116 4YY 0.00771 0.01891 0.00000 0.00000 0.00000 117 4ZZ -0.00003 -0.00002 0.00000 0.00000 0.00000 118 4XY -0.00996 -0.00872 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.01683 0.00952 -0.01920 120 4YZ 0.00000 0.00000 -0.00272 0.01790 0.00912 121 9 N 1S 0.00055 0.01866 0.00000 0.00001 0.00000 122 2S 0.00234 -0.03734 -0.00001 -0.00001 0.00000 123 2PX -0.07513 -0.05945 0.00001 0.00001 0.00000 124 2PY -0.00643 -0.02488 0.00001 0.00001 0.00001 125 2PZ -0.00002 -0.00001 -0.19686 -0.18498 -0.15956 126 3S -0.03586 -0.15092 -0.00001 -0.00004 -0.00002 127 3PX -0.04678 -0.07020 0.00001 0.00001 -0.00002 128 3PY -0.00772 -0.01726 0.00001 0.00002 0.00003 129 3PZ -0.00002 -0.00001 -0.18788 -0.24105 -0.18190 130 4XX -0.00073 0.00482 0.00000 0.00000 0.00000 131 4YY 0.00197 0.00092 0.00000 0.00000 0.00000 132 4ZZ 0.00061 0.00164 0.00000 0.00000 0.00000 133 4XY -0.00207 0.00014 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 -0.00971 -0.02054 0.03113 135 4YZ 0.00000 0.00000 0.00477 0.01036 0.01417 136 10 O 1S 0.00073 0.00090 0.00000 0.00000 0.00000 137 2S -0.00032 0.00140 0.00000 0.00000 0.00000 138 2PX -0.03543 0.53691 0.00000 0.00000 0.00000 139 2PY -0.01222 -0.02351 0.00000 0.00000 0.00000 140 2PZ 0.00003 0.00000 -0.19477 0.29568 0.12776 141 3S -0.01156 -0.02305 -0.00001 0.00001 -0.00001 142 3PX -0.02592 0.36885 0.00000 0.00000 0.00000 143 3PY -0.00472 -0.01401 0.00000 0.00000 0.00001 144 3PZ 0.00002 0.00000 -0.15796 0.29530 0.13360 145 4XX 0.00086 0.00001 0.00000 0.00000 0.00000 146 4YY 0.00037 0.00309 0.00000 0.00000 0.00000 147 4ZZ 0.00001 0.00098 0.00000 0.00000 0.00000 148 4XY 0.00104 -0.02073 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 -0.00070 0.00224 -0.00300 150 4YZ 0.00000 0.00000 0.00674 0.00071 0.00163 151 11 O 1S -0.00016 0.00107 0.00000 0.00000 0.00000 152 2S 0.00077 -0.00590 0.00000 0.00000 0.00000 153 2PX -0.08279 -0.10235 0.00000 0.00000 0.00000 154 2PY -0.11334 -0.27492 0.00000 0.00001 0.00000 155 2PZ 0.00003 0.00000 0.16151 0.01508 -0.34327 156 3S 0.00164 0.00372 0.00000 0.00001 0.00000 157 3PX -0.05674 -0.07164 0.00000 0.00000 0.00000 158 3PY -0.07767 -0.18586 0.00000 0.00000 0.00000 159 3PZ 0.00002 0.00000 0.12281 0.01525 -0.36962 160 4XX 0.00460 0.00636 0.00000 0.00000 0.00000 161 4YY -0.00406 -0.00856 0.00000 0.00000 0.00000 162 4ZZ -0.00020 -0.00056 0.00000 0.00000 0.00000 163 4XY 0.00269 0.00757 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 -0.00417 0.00124 -0.00387 165 4YZ 0.00000 0.00000 0.00279 0.00271 0.00229 166 12 O 1S -0.00059 -0.00020 0.00000 0.00000 0.00000 167 2S 0.00138 -0.00032 0.00000 0.00000 0.00000 168 2PX -0.06736 -0.01489 0.00001 0.00000 0.00000 169 2PY 0.57959 -0.02172 0.00001 -0.00001 0.00000 170 2PZ -0.00001 0.00000 0.27593 0.09025 0.08354 171 3S 0.00537 0.00324 0.00000 0.00002 0.00000 172 3PX -0.04458 -0.00880 0.00001 0.00001 0.00000 173 3PY 0.38634 -0.01220 0.00000 -0.00001 0.00001 174 3PZ -0.00001 0.00000 0.21264 0.08469 0.08392 175 4XX -0.00479 -0.00024 0.00000 0.00000 0.00000 176 4YY 0.00426 -0.00017 0.00000 0.00000 0.00000 177 4ZZ 0.00029 0.00004 0.00000 0.00000 0.00000 178 4XY 0.02432 -0.00076 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00918 -0.00048 -0.00118 180 4YZ 0.00000 0.00000 0.00046 0.00177 -0.00128 181 13 H 1S 0.00577 0.00210 0.00000 0.00001 0.00001 182 2S 0.01183 0.03585 0.00001 0.00003 0.00004 183 14 H 1S -0.01431 0.01354 0.00000 0.00000 0.00000 184 2S -0.03270 0.04147 0.00000 0.00001 0.00000 185 15 H 1S 0.01313 -0.00313 -0.00002 0.00000 -0.00001 186 2S 0.04912 -0.04746 -0.00002 -0.00001 -0.00001 187 16 H 1S -0.00970 -0.01678 -0.00001 -0.00003 0.00001 188 2S -0.05265 -0.02185 -0.00002 -0.00009 0.00004 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.04341 0.04529 0.05550 0.09382 0.09813 1 1 N 1S 0.02187 -0.00003 0.06765 0.04613 -0.06773 2 2S -0.04347 0.00009 -0.15054 -0.09536 0.13357 3 2PX 0.05810 0.00014 -0.03448 0.09206 -0.01521 4 2PY 0.00357 0.00010 -0.07216 -0.19146 0.15141 5 2PZ 0.00050 -0.26794 -0.00030 -0.00003 0.00001 6 3S -0.21682 0.00017 -0.67174 -0.52673 0.82633 7 3PX 0.16475 0.00030 -0.00542 0.29517 -0.16670 8 3PY 0.04406 0.00051 -0.30036 -0.51803 0.37959 9 3PZ 0.00062 -0.34055 -0.00042 -0.00007 0.00005 10 4XX -0.00375 -0.00002 0.00832 0.00369 -0.01804 11 4YY 0.00933 0.00000 0.01398 0.01266 -0.00386 12 4ZZ 0.00298 0.00001 0.00269 0.00449 -0.00931 13 4XY 0.00293 0.00001 -0.00714 -0.00889 -0.00482 14 4XZ 0.00003 -0.01483 -0.00001 0.00000 0.00000 15 4YZ 0.00006 -0.02988 -0.00003 0.00000 0.00000 16 2 C 1S -0.02684 -0.00004 -0.01269 -0.00582 0.02256 17 2S 0.05121 0.00006 0.02238 0.01159 -0.03809 18 2PX 0.07660 0.00013 0.03696 0.02876 -0.03515 19 2PY -0.03679 -0.00009 0.01668 -0.01019 -0.05473 20 2PZ -0.00104 0.56006 0.00057 0.00001 0.00002 21 3S 0.29317 0.00084 -0.00910 0.01451 -0.29887 22 3PX 0.03196 0.00042 -0.24062 -0.02625 -0.03111 23 3PY 0.00850 0.00003 -0.00809 -0.00268 -0.08127 24 3PZ -0.00109 0.59792 0.00066 0.00002 0.00002 25 4XX 0.00652 0.00001 0.00493 0.00609 0.00450 26 4YY -0.01158 -0.00001 -0.01309 -0.00909 0.00247 27 4ZZ 0.00149 0.00000 0.00186 -0.00009 -0.00241 28 4XY 0.00041 0.00000 0.00024 0.00551 -0.00115 29 4XZ -0.00003 0.01777 0.00002 0.00000 0.00000 30 4YZ 0.00000 0.00027 0.00000 0.00000 0.00000 31 3 N 1S 0.06520 0.00005 0.07219 -0.01716 0.02815 32 2S -0.12774 -0.00007 -0.15295 0.01731 -0.05640 33 2PX 0.06216 0.00013 -0.01148 0.00619 -0.01458 34 2PY 0.16372 0.00016 0.11650 -0.13440 0.15106 35 2PZ 0.00044 -0.26251 -0.00033 0.00001 -0.00004 36 3S -0.79229 -0.00081 -0.75366 0.33260 -0.31591 37 3PX 0.22622 0.00041 0.00681 -0.00185 0.04403 38 3PY 0.46220 0.00029 0.43070 -0.28772 0.42556 39 3PZ 0.00051 -0.33928 -0.00047 0.00003 -0.00007 40 4XX 0.00765 0.00000 0.00740 -0.00771 0.01117 41 4YY 0.01284 0.00000 0.01893 0.00237 0.00272 42 4ZZ 0.00969 0.00002 0.00365 -0.00871 0.00117 43 4XY -0.00551 -0.00002 0.01260 -0.00563 0.01088 44 4XZ 0.00003 -0.01622 -0.00002 0.00000 0.00000 45 4YZ -0.00005 0.02922 0.00003 0.00000 0.00000 46 4 C 1S -0.01083 -0.00002 -0.00441 0.02576 -0.00174 47 2S 0.01632 0.00000 0.01556 -0.05729 0.01606 48 2PX 0.01131 0.00020 -0.15563 0.00339 -0.10277 49 2PY -0.01402 0.00000 -0.02139 -0.03238 -0.01187 50 2PZ -0.00021 0.11988 0.00013 0.00003 -0.00002 51 3S -0.37486 -0.00064 0.00179 -0.28104 -0.18689 52 3PX 0.05735 0.00016 -0.10920 -0.08965 0.16638 53 3PY -0.33563 -0.00056 -0.07158 0.00142 -0.09940 54 3PZ -0.00029 0.17801 0.00022 0.00002 0.00000 55 4XX -0.00505 -0.00001 -0.00585 -0.00208 -0.00121 56 4YY -0.01671 -0.00004 0.00292 0.01228 0.00091 57 4ZZ 0.00210 0.00000 0.00097 -0.00356 -0.00049 58 4XY 0.00296 0.00004 -0.03577 -0.00424 -0.00986 59 4XZ -0.00002 0.00930 0.00001 0.00000 0.00000 60 4YZ -0.00004 0.01882 0.00002 0.00000 0.00000 61 5 C 1S 0.01443 0.00005 -0.02164 -0.00256 0.03279 62 2S -0.06473 -0.00018 0.04141 -0.00692 -0.05105 63 2PX -0.00291 0.00009 -0.08005 -0.06109 0.04609 64 2PY 0.04641 0.00007 0.01526 -0.08122 -0.06888 65 2PZ -0.00010 0.04943 0.00006 -0.00003 0.00005 66 3S 0.25270 0.00031 0.17573 0.03047 -0.20441 67 3PX 0.10879 0.00031 -0.18159 0.24638 -0.16840 68 3PY -0.23954 -0.00050 0.01503 -0.10801 -0.30099 69 3PZ -0.00018 0.09169 0.00011 -0.00001 0.00003 70 4XX -0.00107 0.00002 -0.01865 0.00601 0.02015 71 4YY 0.00599 0.00000 0.00806 -0.01246 -0.00304 72 4ZZ -0.00415 -0.00001 0.00262 -0.00191 -0.00274 73 4XY -0.00128 -0.00003 0.02694 0.00823 -0.00036 74 4XZ -0.00002 0.01293 0.00001 0.00000 0.00000 75 4YZ 0.00003 -0.01789 -0.00002 0.00000 0.00000 76 6 C 1S 0.00029 0.00001 -0.01365 -0.00894 -0.01831 77 2S -0.00270 -0.00005 0.03039 0.01515 0.04387 78 2PX -0.00386 0.00003 -0.02971 0.02302 -0.01793 79 2PY 0.00231 0.00002 -0.00612 -0.03805 -0.07587 80 2PZ 0.00009 -0.04709 -0.00008 0.00004 -0.00005 81 3S -0.04802 -0.00028 0.26211 0.00121 0.26595 82 3PX -0.10756 -0.00020 -0.02424 0.04310 -0.11519 83 3PY 0.19212 0.00023 0.09490 0.26884 -0.17386 84 3PZ 0.00013 -0.06847 -0.00010 0.00003 -0.00005 85 4XX -0.00108 -0.00001 0.01124 -0.01719 -0.01923 86 4YY -0.00088 0.00001 -0.01187 0.01369 0.01620 87 4ZZ 0.00002 0.00000 0.00330 0.00177 0.00029 88 4XY 0.00002 0.00000 -0.00049 -0.00033 -0.00225 89 4XZ 0.00001 -0.00354 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00009 0.00000 0.00000 0.00000 91 7 N 1S 0.02879 0.00008 -0.02443 0.06552 0.05070 92 2S -0.06735 -0.00018 0.06410 -0.13471 -0.09372 93 2PX -0.04662 -0.00012 0.04197 -0.16916 -0.13036 94 2PY 0.03635 0.00007 0.00568 -0.10905 -0.13021 95 2PZ 0.00008 -0.03992 -0.00003 -0.00003 0.00003 96 3S -0.21945 -0.00062 0.22182 -0.75441 -0.69384 97 3PX -0.20203 -0.00052 0.16992 -0.50492 -0.34299 98 3PY 0.07855 0.00010 0.07219 -0.30966 -0.27370 99 3PZ 0.00007 -0.03277 -0.00002 -0.00003 0.00003 100 4XX 0.00227 0.00001 -0.00589 0.01129 0.01663 101 4YY 0.00307 0.00001 0.00084 0.00626 0.00008 102 4ZZ 0.00188 0.00000 0.00197 0.00849 0.00850 103 4XY 0.00810 0.00002 -0.00999 0.00683 0.00486 104 4XZ 0.00000 0.00093 0.00000 0.00000 0.00000 105 4YZ 0.00002 -0.00793 -0.00001 0.00000 0.00000 106 8 C 1S -0.02177 -0.00004 -0.00390 -0.01598 -0.00167 107 2S 0.03880 0.00005 0.02445 0.02336 -0.00080 108 2PX -0.07704 -0.00015 0.00773 -0.04920 -0.01878 109 2PY -0.00069 0.00000 -0.00441 0.01797 -0.01319 110 2PZ -0.00019 0.09780 0.00009 0.00003 -0.00003 111 3S 0.23440 0.00039 0.05620 0.17776 0.05494 112 3PX 0.02976 0.00014 -0.10198 0.01869 0.01484 113 3PY 0.03193 0.00004 0.03321 -0.06730 -0.02575 114 3PZ -0.00025 0.12581 0.00013 0.00004 -0.00002 115 4XX 0.00774 0.00002 -0.00778 0.00228 -0.00161 116 4YY -0.01157 -0.00003 0.00897 -0.00822 0.00157 117 4ZZ 0.00215 0.00000 0.00095 0.00182 0.00073 118 4XY -0.01059 -0.00003 0.01184 -0.01362 -0.00739 119 4XZ 0.00000 -0.00136 0.00000 0.00000 0.00000 120 4YZ -0.00001 0.00384 0.00001 0.00000 0.00000 121 9 N 1S 0.07395 0.00020 -0.05802 0.00039 -0.02583 122 2S -0.14253 -0.00040 0.12752 -0.01420 0.04470 123 2PX -0.01468 0.00001 -0.03125 -0.07172 -0.03724 124 2PY 0.19551 0.00047 -0.11040 -0.06550 -0.14892 125 2PZ 0.00017 -0.08823 -0.00011 -0.00002 0.00000 126 3S -0.93179 -0.00236 0.62229 0.13134 0.33194 127 3PX -0.06874 -0.00007 -0.04916 -0.16491 -0.02013 128 3PY 0.54760 0.00141 -0.37753 -0.10575 -0.35363 129 3PZ 0.00028 -0.13592 -0.00018 -0.00003 -0.00001 130 4XX 0.00812 0.00001 0.00317 -0.00406 -0.00436 131 4YY 0.01536 0.00005 -0.02280 0.00238 -0.00686 132 4ZZ 0.01142 0.00002 -0.00148 -0.00446 -0.00464 133 4XY 0.00506 0.00000 0.01071 0.00901 0.00888 134 4XZ 0.00000 -0.00024 0.00000 0.00000 0.00000 135 4YZ -0.00002 0.01011 0.00001 0.00000 0.00000 136 10 O 1S 0.00679 0.00000 0.01225 0.01182 -0.00695 137 2S -0.00663 0.00000 -0.01872 -0.01160 0.01825 138 2PX -0.00178 -0.00007 0.06149 -0.02451 -0.06835 139 2PY 0.00320 -0.00004 0.04570 -0.02888 -0.03091 140 2PZ -0.00008 0.03954 0.00005 -0.00002 0.00003 141 3S -0.12751 -0.00006 -0.16499 -0.21812 0.07439 142 3PX 0.00914 -0.00003 0.04433 -0.02965 -0.01851 143 3PY 0.03619 -0.00002 0.08970 0.05708 -0.04463 144 3PZ -0.00008 0.03962 0.00006 -0.00002 0.00003 145 4XX 0.00551 0.00000 0.00596 0.01023 -0.00191 146 4YY 0.00007 0.00000 -0.00040 -0.00542 0.00017 147 4ZZ 0.00225 0.00000 0.00432 0.00581 0.00199 148 4XY -0.00084 0.00000 -0.00120 -0.00027 0.00166 149 4XZ 0.00000 -0.00008 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00028 0.00000 0.00000 0.00000 151 11 O 1S 0.00654 0.00002 -0.00412 0.00519 0.00206 152 2S -0.01013 -0.00003 0.00521 -0.00554 -0.00006 153 2PX 0.00021 -0.00001 0.01857 -0.03480 -0.03100 154 2PY 0.04272 0.00012 -0.03770 -0.03376 -0.04591 155 2PZ 0.00012 -0.05753 -0.00005 -0.00002 0.00001 156 3S -0.09002 -0.00022 0.07359 -0.09350 -0.04245 157 3PX 0.02665 0.00005 -0.00662 0.01195 -0.00135 158 3PY 0.00969 0.00003 -0.01105 -0.02750 -0.02927 159 3PZ 0.00015 -0.07340 -0.00007 -0.00002 0.00001 160 4XX -0.00188 -0.00001 0.00260 -0.00031 0.00172 161 4YY 0.00250 0.00001 -0.00324 0.00133 -0.00033 162 4ZZ 0.00332 0.00001 -0.00147 0.00354 0.00216 163 4XY 0.00364 0.00001 -0.00381 0.00433 0.00343 164 4XZ 0.00000 -0.00041 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00111 0.00000 0.00000 0.00000 166 12 O 1S 0.00499 0.00000 0.01145 -0.00070 -0.00610 167 2S -0.00867 -0.00001 -0.01288 0.00484 0.01172 168 2PX -0.00364 -0.00004 -0.00034 0.01793 0.01770 169 2PY 0.03800 0.00007 0.00092 -0.02810 0.07359 170 2PZ 0.00063 -0.34294 -0.00035 -0.00001 -0.00001 171 3S -0.06652 0.00004 -0.19395 -0.01683 0.06945 172 3PX -0.02921 -0.00005 -0.05555 0.00841 0.04027 173 3PY 0.02222 0.00005 -0.01077 -0.01114 0.06172 174 3PZ 0.00072 -0.39215 -0.00041 -0.00001 -0.00001 175 4XX -0.00285 -0.00001 -0.00199 0.00019 0.00086 176 4YY 0.00185 0.00000 0.00839 0.00033 -0.00127 177 4ZZ 0.00248 0.00000 0.00523 0.00112 -0.00266 178 4XY -0.00080 0.00000 -0.00092 -0.00193 0.00116 179 4XZ -0.00001 0.00680 0.00001 0.00000 0.00000 180 4YZ 0.00000 0.00101 0.00000 0.00000 0.00000 181 13 H 1S 0.09243 0.00030 -0.12718 -0.00019 -0.05906 182 2S 1.24155 0.00325 -0.92375 -0.19272 -0.72392 183 14 H 1S 0.04870 0.00015 -0.06262 0.11592 0.10045 184 2S 0.32973 0.00096 -0.40268 1.24619 1.04051 185 15 H 1S 0.02851 -0.00007 0.09500 0.09995 -0.06251 186 2S 0.22145 -0.00042 0.76620 1.16836 -1.00602 187 16 H 1S 0.06718 -0.00005 0.12876 -0.02614 0.06202 188 2S 1.10230 0.00095 1.02815 -0.56336 0.76116 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.12918 0.13954 0.16504 0.18164 0.22110 1 1 N 1S 0.00001 0.02264 0.03980 -0.03781 0.04120 2 2S -0.00002 -0.01732 -0.11407 0.08738 -0.08194 3 2PX -0.00001 -0.07861 -0.27607 -0.06294 0.08795 4 2PY -0.00001 0.06251 0.06112 -0.09697 0.19833 5 2PZ -0.15178 0.00001 0.00000 -0.00001 0.00002 6 3S -0.00025 -0.54722 -0.21318 0.42140 -0.70141 7 3PX -0.00004 -0.28867 -0.55299 -0.32029 0.41277 8 3PY -0.00002 0.34647 -0.02628 -0.29203 0.72253 9 3PZ -0.22088 -0.00001 0.00001 -0.00001 0.00002 10 4XX 0.00000 0.00885 0.04262 -0.00432 -0.00444 11 4YY 0.00000 -0.01182 -0.02653 0.00314 0.00860 12 4ZZ 0.00000 0.01734 -0.00728 -0.00581 0.00930 13 4XY 0.00000 0.00743 0.00785 -0.02889 0.03448 14 4XZ 0.02638 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00734 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.05733 0.04128 0.07798 -0.09348 17 2S 0.00000 0.06176 -0.08648 -0.10740 0.12689 18 2PX 0.00001 0.03494 -0.16147 -0.09580 0.12892 19 2PY 0.00001 -0.12602 0.24420 -0.07256 0.13967 20 2PZ 0.03210 -0.00003 0.00002 0.00003 -0.00004 21 3S 0.00008 1.01145 -0.61153 -1.33370 1.82577 22 3PX 0.00005 0.02440 -0.57756 -0.25534 0.78563 23 3PY 0.00001 -0.14218 0.25461 -0.12329 0.26046 24 3PZ 0.05210 -0.00002 0.00006 0.00004 -0.00010 25 4XX 0.00000 -0.03565 -0.01471 0.01369 -0.00515 26 4YY 0.00000 0.01682 0.02260 0.01209 -0.02047 27 4ZZ 0.00000 0.00948 -0.00431 -0.01242 0.01666 28 4XY 0.00000 0.00135 -0.01762 0.00492 -0.00837 29 4XZ 0.00168 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.01632 0.00000 0.00000 0.00000 0.00000 31 3 N 1S -0.00001 0.06925 -0.03537 -0.01614 -0.00386 32 2S 0.00002 -0.15078 0.08134 0.02135 0.02164 33 2PX 0.00003 -0.18205 -0.14719 -0.14439 0.22886 34 2PY -0.00001 -0.15400 0.08104 0.02924 -0.03764 35 2PZ 0.07741 0.00002 -0.00001 0.00000 0.00001 36 3S 0.00015 -0.82558 0.35990 0.31115 -0.03583 37 3PX 0.00008 -0.32903 -0.48300 -0.33423 0.71864 38 3PY -0.00007 -0.40169 0.14556 0.16825 -0.31707 39 3PZ 0.14821 0.00002 -0.00001 0.00001 0.00001 40 4XX 0.00000 0.03656 -0.00731 0.00781 -0.02634 41 4YY 0.00000 -0.02816 -0.00373 0.00137 0.01470 42 4ZZ 0.00000 0.01203 0.00025 -0.01179 0.00984 43 4XY 0.00000 -0.01785 0.03488 0.01761 -0.01483 44 4XZ -0.02222 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00215 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00001 -0.08389 -0.01125 0.01417 0.02537 47 2S -0.00003 0.09635 0.02348 0.00847 -0.06765 48 2PX 0.00002 -0.01494 -0.14599 -0.12068 0.12642 49 2PY 0.00003 -0.22130 0.11737 -0.04762 0.20656 50 2PZ -0.30419 -0.00005 0.00002 -0.00001 0.00001 51 3S -0.00010 1.06258 0.45701 -0.53488 -0.26432 52 3PX 0.00009 0.11034 -0.63723 -0.23940 0.45545 53 3PY 0.00014 -0.83695 0.59472 -0.21335 0.62845 54 3PZ -0.45753 -0.00008 0.00002 -0.00003 0.00005 55 4XX 0.00001 -0.06773 0.01825 -0.00006 0.01426 56 4YY 0.00000 0.02111 -0.01662 0.00573 -0.00430 57 4ZZ 0.00000 0.01789 -0.00051 -0.00213 -0.00643 58 4XY 0.00000 0.00311 -0.02814 -0.03157 0.01593 59 4XZ 0.00436 -0.00001 0.00000 0.00000 0.00000 60 4YZ 0.01959 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00001 -0.04689 -0.04503 0.01746 0.00198 62 2S 0.00001 0.03098 0.07883 -0.01402 -0.05140 63 2PX -0.00003 -0.02488 -0.24071 -0.07767 0.08140 64 2PY 0.00002 0.00792 0.19251 -0.13045 0.01077 65 2PZ 0.41016 0.00001 -0.00004 0.00002 -0.00002 66 3S 0.00006 0.94154 0.45782 -0.06801 -0.00479 67 3PX -0.00013 -0.50107 -0.19266 -0.41428 0.23928 68 3PY 0.00009 -0.21241 0.80654 -0.43403 0.31710 69 3PZ 0.57247 0.00001 -0.00007 0.00002 -0.00004 70 4XX 0.00000 -0.02348 -0.04927 0.01966 -0.02353 71 4YY 0.00000 -0.00209 0.02756 -0.01278 0.00310 72 4ZZ 0.00000 0.00930 0.00806 0.00029 0.00316 73 4XY 0.00000 -0.00907 0.01752 0.03055 -0.02858 74 4XZ -0.01530 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00110 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 0.01529 0.02836 -0.11493 -0.01862 77 2S -0.00003 -0.07534 -0.07516 0.21470 -0.02528 78 2PX 0.00001 0.06283 -0.06179 0.14108 0.28611 79 2PY 0.00002 0.06922 0.14912 -0.15934 0.05854 80 2PZ -0.42537 -0.00001 0.00003 -0.00001 0.00002 81 3S 0.00002 0.13388 -0.36040 1.63136 0.43869 82 3PX 0.00002 -0.02211 0.13491 0.20315 0.42134 83 3PY 0.00002 -0.00972 0.65376 -0.26672 0.76276 84 3PZ -0.51362 -0.00002 0.00003 -0.00001 0.00001 85 4XX 0.00000 0.01376 0.03499 -0.01340 0.00611 86 4YY 0.00000 -0.01042 -0.02859 -0.02885 -0.01746 87 4ZZ 0.00000 -0.00246 0.00174 0.01975 0.00739 88 4XY 0.00000 0.00004 -0.01607 0.01235 0.01350 89 4XZ -0.00829 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.00048 0.00000 0.00000 0.00000 0.00000 91 7 N 1S 0.00000 0.01481 -0.00149 0.08525 0.06434 92 2S 0.00000 -0.00738 0.02092 -0.17929 -0.14883 93 2PX -0.00002 -0.05083 -0.19994 0.22158 0.06918 94 2PY 0.00000 0.07393 0.05669 0.08909 0.09412 95 2PZ 0.25129 0.00001 -0.00002 0.00002 0.00000 96 3S -0.00003 -0.35839 -0.08287 -0.95093 -0.72011 97 3PX -0.00004 -0.04355 -0.41859 0.47543 -0.01747 98 3PY -0.00001 0.26745 0.04832 0.10654 0.17066 99 3PZ 0.30918 0.00002 -0.00002 0.00003 0.00000 100 4XX 0.00000 -0.01445 -0.02556 0.00297 -0.01641 101 4YY 0.00000 0.01152 0.02349 0.01776 0.02812 102 4ZZ 0.00000 0.01361 0.00814 0.00732 0.00327 103 4XY 0.00000 0.00212 0.00806 -0.03880 -0.03286 104 4XZ 0.02107 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00277 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00001 -0.08524 -0.01318 -0.07966 -0.04639 107 2S -0.00002 0.13443 0.03992 0.12151 0.04971 108 2PX 0.00001 -0.18007 -0.04066 0.02213 0.11631 109 2PY 0.00002 -0.10895 0.10188 0.16087 0.26838 110 2PZ -0.28169 -0.00002 0.00002 -0.00001 0.00000 111 3S -0.00003 1.24543 0.12045 1.23427 0.85436 112 3PX -0.00004 -0.24156 -0.21776 0.36289 0.13641 113 3PY 0.00002 -0.03882 0.09067 -0.02928 0.31301 114 3PZ -0.32098 -0.00003 0.00002 -0.00002 0.00001 115 4XX 0.00000 -0.02929 0.01084 -0.01116 -0.00128 116 4YY 0.00000 -0.00037 -0.01401 -0.02168 -0.01994 117 4ZZ 0.00000 0.01326 0.00146 0.01754 0.01061 118 4XY 0.00000 0.00405 -0.01833 0.02368 0.01735 119 4XZ 0.00113 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00310 0.00000 0.00000 0.00000 0.00000 121 9 N 1S 0.00000 0.08853 -0.01432 0.00132 -0.01897 122 2S 0.00001 -0.17801 0.03426 0.00763 0.04610 123 2PX -0.00002 0.05928 -0.15058 -0.12855 -0.01397 124 2PY 0.00002 -0.18885 0.07849 0.08965 -0.05329 125 2PZ 0.22044 0.00003 -0.00001 0.00001 -0.00001 126 3S -0.00002 -1.22331 0.26855 -0.07055 0.21908 127 3PX -0.00005 0.12052 -0.38390 -0.32224 -0.09481 128 3PY 0.00002 -0.44707 0.18169 0.26340 -0.30534 129 3PZ 0.28420 0.00003 -0.00001 0.00002 -0.00002 130 4XX 0.00000 0.04757 -0.01544 0.00148 -0.02921 131 4YY 0.00001 -0.02530 0.00945 -0.01518 0.01798 132 4ZZ 0.00000 0.01306 0.00199 0.01206 0.00405 133 4XY 0.00000 0.01639 0.00681 0.01544 -0.00726 134 4XZ 0.00366 0.00000 0.00000 0.00000 0.00000 135 4YZ -0.01906 0.00000 0.00000 0.00000 0.00000 136 10 O 1S 0.00000 0.00521 0.03180 0.02787 0.04511 137 2S -0.00001 -0.01322 -0.04566 -0.05394 -0.06410 138 2PX 0.00001 -0.03425 0.03159 -0.09663 -0.08109 139 2PY 0.00000 0.02076 0.07445 0.14092 0.09547 140 2PZ 0.20467 0.00000 -0.00002 0.00000 -0.00001 141 3S -0.00003 -0.04354 -0.48347 -0.31519 -0.77659 142 3PX 0.00000 -0.02853 0.03403 -0.10672 -0.13975 143 3PY 0.00002 0.03848 0.20005 0.23415 0.34180 144 3PZ 0.26066 0.00001 -0.00002 0.00001 -0.00001 145 4XX 0.00000 0.00284 0.01903 0.00021 0.02343 146 4YY 0.00000 -0.00146 0.00180 0.00387 -0.00454 147 4ZZ 0.00000 -0.00009 0.01054 0.01426 0.01844 148 4XY 0.00000 -0.00133 0.00464 -0.00473 -0.00819 149 4XZ -0.00085 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.01066 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.00000 0.02653 -0.01222 0.04517 0.01953 152 2S 0.00001 -0.05913 0.02129 -0.06521 -0.03548 153 2PX -0.00002 0.14670 -0.05497 0.08096 0.00751 154 2PY 0.00000 0.02074 0.00750 -0.13724 -0.14213 155 2PZ 0.12917 0.00001 -0.00001 0.00000 0.00000 156 3S 0.00005 -0.27178 0.17155 -0.69009 -0.26515 157 3PX -0.00002 0.22678 -0.08510 0.26094 0.07011 158 3PY 0.00001 -0.00781 0.02764 -0.24595 -0.21134 159 3PZ 0.16871 0.00001 -0.00001 0.00000 0.00000 160 4XX 0.00000 0.00186 -0.00453 0.00029 -0.00575 161 4YY 0.00000 -0.00253 -0.00303 0.01875 0.00949 162 4ZZ 0.00000 0.00938 -0.00166 0.02275 0.00934 163 4XY 0.00000 0.00575 -0.00351 0.00348 -0.00460 164 4XZ 0.00636 0.00000 0.00000 0.00000 0.00000 165 4YZ -0.00322 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00000 0.03309 0.01344 -0.02121 0.00887 167 2S 0.00000 -0.06968 -0.01487 0.04324 -0.03445 168 2PX 0.00000 -0.14646 -0.01372 0.08293 -0.06923 169 2PY -0.00002 0.05333 -0.12130 0.03856 -0.06808 170 2PZ -0.01911 0.00002 0.00000 -0.00001 0.00002 171 3S 0.00001 -0.36544 -0.25101 0.23787 0.02696 172 3PX 0.00000 -0.25411 -0.06209 0.17262 -0.09863 173 3PY -0.00001 0.05313 -0.15866 0.05934 -0.09057 174 3PZ -0.02616 0.00003 -0.00001 -0.00002 0.00003 175 4XX 0.00000 -0.00388 0.00198 0.00361 -0.00611 176 4YY 0.00000 0.00775 0.01290 -0.00181 -0.00997 177 4ZZ 0.00000 0.00926 0.00190 -0.01071 0.00702 178 4XY 0.00000 -0.00448 0.00567 -0.00103 0.00512 179 4XZ 0.00089 0.00000 0.00000 0.00000 0.00000 180 4YZ -0.00262 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00001 -0.06411 0.05198 -0.02555 0.02013 182 2S 0.00010 -0.20632 0.28238 0.35767 -0.36793 183 14 H 1S 0.00000 -0.01791 -0.00488 -0.04226 -0.05894 184 2S 0.00006 0.04375 0.44795 -0.31343 0.01872 185 15 H 1S -0.00001 -0.04375 -0.06737 0.03447 -0.04658 186 2S 0.00016 -0.30225 -0.32615 0.02358 -0.35700 187 16 H 1S 0.00001 -0.07952 0.01265 0.00369 0.02592 188 2S -0.00013 -0.34742 -0.11410 -0.11811 0.02994 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.22921 0.26935 0.28264 0.31659 0.33181 1 1 N 1S 0.00164 -0.02874 0.01782 0.05599 0.05629 2 2S -0.00641 0.06299 -0.03993 -0.08977 0.01136 3 2PX 0.06048 0.00966 0.08429 -0.13097 -0.20596 4 2PY -0.01481 -0.12206 0.01613 0.13883 -0.04724 5 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00001 6 3S 0.03949 0.42028 -0.11678 -1.30447 -2.24526 7 3PX 0.08272 0.27871 -0.14956 -0.28327 -1.19351 8 3PY -0.22693 -0.32475 -0.42879 0.96403 0.64667 9 3PZ -0.00002 0.00001 -0.00003 0.00000 -0.00006 10 4XX 0.00498 -0.00886 0.02825 -0.00422 0.02492 11 4YY -0.00731 0.02693 -0.02262 0.02397 -0.00460 12 4ZZ 0.00255 -0.01490 0.00053 0.00511 0.04094 13 4XY 0.01720 0.02424 0.01468 -0.01655 -0.00315 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 -0.00785 0.05488 0.01881 -0.04014 0.02928 17 2S -0.01606 0.06303 -0.03741 0.07738 -0.02055 18 2PX -0.05742 0.10510 -0.11600 0.13812 0.05582 19 2PY 0.09031 0.16713 0.18859 -0.03490 -0.03050 20 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 21 3S 0.14213 -1.73686 -0.32625 0.85875 -0.90306 22 3PX -0.53943 1.01032 -1.44777 1.63086 1.65731 23 3PY 0.00666 0.25776 0.17172 0.21316 0.41228 24 3PZ 0.00004 -0.00002 0.00010 -0.00014 -0.00004 25 4XX -0.01250 0.01995 0.00032 0.00449 -0.00667 26 4YY -0.00117 0.00909 -0.00420 -0.00783 0.02209 27 4ZZ 0.00495 -0.02053 0.00136 0.00851 -0.01868 28 4XY -0.00034 -0.00310 -0.01921 -0.00297 -0.00673 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 N 1S 0.02009 -0.02303 -0.05941 0.01980 -0.01146 32 2S -0.04743 0.05457 0.09123 -0.03069 0.05100 33 2PX -0.06565 -0.13056 0.05364 0.01514 -0.09477 34 2PY -0.02547 0.12297 0.17218 -0.09329 0.13389 35 2PZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 36 3S -0.20544 0.31544 1.39350 -0.59594 0.06467 37 3PX -0.35407 -0.21866 0.24793 0.34013 -0.12255 38 3PY 0.00296 0.17061 0.77779 -0.63200 0.18368 39 3PZ -0.00001 0.00002 0.00001 0.00001 0.00000 40 4XX 0.01255 -0.00836 -0.00456 -0.02207 -0.01334 41 4YY -0.01815 0.01713 -0.01962 0.03719 -0.00450 42 4ZZ 0.00717 -0.00884 -0.00812 -0.00303 0.02100 43 4XY 0.01778 0.01147 0.00590 -0.00712 -0.02641 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 -0.11550 -0.07034 0.02965 0.04786 0.02806 47 2S 0.20333 0.10591 -0.05133 0.00049 -0.30015 48 2PX 0.09233 0.18591 0.08721 -0.01546 0.13946 49 2PY -0.09760 0.02029 -0.08156 0.11271 -0.17248 50 2PZ -0.00002 0.00001 0.00000 0.00002 0.00000 51 3S 2.25886 1.84160 -0.39527 -1.70355 0.24022 52 3PX 0.03307 0.57560 0.83226 -0.42357 1.85689 53 3PY 0.52453 0.69861 0.47406 -0.20909 -1.75577 54 3PZ -0.00003 -0.00002 0.00007 -0.00002 0.00003 55 4XX -0.00741 -0.00211 0.00551 -0.00433 -0.00475 56 4YY -0.02032 -0.00947 0.00896 0.01301 -0.02901 57 4ZZ 0.01380 0.01040 -0.01331 -0.00793 0.01397 58 4XY 0.00648 0.00164 0.01724 -0.04229 0.00703 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 0.06572 0.05914 -0.05879 -0.03020 -0.10263 62 2S -0.11344 -0.08247 0.22382 0.11405 -0.05968 63 2PX -0.10448 0.13997 0.06888 -0.09417 -0.07305 64 2PY 0.11253 0.09980 0.13926 -0.08453 0.15667 65 2PZ 0.00000 0.00002 0.00000 0.00000 -0.00002 66 3S -1.35539 -1.19767 -0.21820 0.53101 3.07967 67 3PX -0.22053 0.74248 -0.61849 -0.84809 -1.98584 68 3PY 0.85163 1.08245 0.38554 -0.77893 -0.56731 69 3PZ 0.00003 0.00003 -0.00001 -0.00005 -0.00012 70 4XX -0.00402 -0.00656 0.01597 -0.01062 -0.02195 71 4YY 0.00031 0.01214 -0.01820 0.03089 -0.04799 72 4ZZ 0.00068 -0.00204 0.00944 0.00428 0.03178 73 4XY -0.00740 -0.00521 -0.03365 0.03145 -0.02530 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 -0.05408 0.03589 0.05704 0.00451 0.02057 77 2S 0.09527 -0.06457 -0.03928 0.09709 -0.21383 78 2PX 0.08904 -0.13297 0.20695 -0.10709 0.36604 79 2PY -0.06740 0.10107 -0.06453 -0.04433 0.08625 80 2PZ 0.00000 -0.00002 -0.00001 0.00002 0.00002 81 3S 0.75802 -0.95156 -1.28433 -0.27143 1.14391 82 3PX 0.30722 0.02458 -0.07780 -0.94504 0.56959 83 3PY -0.08641 0.63507 -1.53850 -0.33622 -0.73526 84 3PZ -0.00001 -0.00003 0.00001 0.00000 0.00005 85 4XX -0.00445 0.01174 0.01383 0.02102 -0.00402 86 4YY -0.01138 -0.00150 0.00813 -0.01559 0.00136 87 4ZZ 0.00933 -0.00510 -0.02229 -0.00491 -0.00550 88 4XY -0.00648 -0.00534 0.01838 -0.01208 0.01047 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 N 1S -0.01057 -0.01797 0.01616 -0.05477 0.02228 92 2S 0.00571 0.01346 -0.03228 0.09852 0.02468 93 2PX -0.00340 -0.07642 -0.03416 -0.15255 0.01960 94 2PY -0.21878 0.10309 0.11667 -0.03660 -0.13285 95 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 96 3S 0.35598 0.33254 -0.34071 1.18469 -1.00863 97 3PX -0.06158 -0.33685 -0.06385 -0.63570 0.46310 98 3PY -0.96460 0.30467 0.44433 -0.19407 -0.29609 99 3PZ 0.00001 0.00000 0.00000 -0.00001 0.00000 100 4XX 0.01035 -0.02444 0.01014 0.00453 0.00831 101 4YY -0.01595 -0.00731 -0.00567 -0.02482 0.00871 102 4ZZ -0.00310 0.00687 0.00063 -0.00456 0.01961 103 4XY -0.03627 0.01457 -0.00790 -0.01674 -0.01735 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 0.07332 -0.05537 -0.03627 0.01314 0.04317 107 2S -0.13317 -0.01615 -0.09586 -0.05264 -0.08723 108 2PX 0.25432 -0.02784 0.09513 0.05499 0.10581 109 2PY -0.00778 -0.09770 -0.02607 -0.20414 0.04635 110 2PZ -0.00001 0.00000 -0.00001 0.00001 0.00001 111 3S -1.42007 1.48896 1.72910 0.36022 -1.13670 112 3PX 1.39105 0.01736 0.87923 1.74780 -0.27439 113 3PY -0.66748 -0.34425 -0.29275 -1.04856 0.67122 114 3PZ -0.00004 0.00000 0.00001 -0.00003 0.00000 115 4XX -0.00674 -0.02232 -0.00125 -0.00055 -0.00226 116 4YY 0.02148 -0.00327 -0.01167 0.01449 0.01285 117 4ZZ -0.01273 0.01537 0.01371 0.00325 -0.01768 118 4XY 0.02387 -0.01072 -0.01167 -0.00786 0.01793 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 N 1S -0.00742 0.06752 0.00731 -0.04281 0.01033 122 2S -0.00651 -0.13364 -0.02753 0.06588 0.07021 123 2PX 0.27599 -0.03433 -0.10424 -0.16005 0.21034 124 2PY 0.06399 -0.20931 -0.06488 0.11522 0.03961 125 2PZ 0.00001 -0.00001 -0.00001 0.00001 -0.00001 126 3S 0.41654 -1.02278 -0.16119 1.02019 -1.28449 127 3PX 0.91512 -0.01473 -0.18429 -0.37739 1.32541 128 3PY 0.37299 -0.69326 -0.11684 0.84171 -0.35882 129 3PZ 0.00002 0.00000 -0.00002 0.00001 -0.00001 130 4XX 0.01211 0.01111 -0.00633 0.02034 -0.00028 131 4YY -0.01825 -0.00142 -0.00765 -0.03808 -0.00006 132 4ZZ -0.00343 0.01161 0.00378 -0.00588 0.03434 133 4XY -0.05585 -0.01941 -0.01084 0.00678 0.00182 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 O 1S 0.01793 0.01520 -0.07718 -0.02303 -0.00859 137 2S -0.04517 -0.02747 0.06314 0.02329 0.02002 138 2PX 0.03303 0.06864 -0.06684 0.07806 -0.10847 139 2PY 0.05779 0.00014 -0.12083 -0.01224 -0.01752 140 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 141 3S -0.19555 -0.25732 1.59881 0.44739 0.18535 142 3PX -0.02364 0.05562 -0.06546 0.19368 -0.19807 143 3PY 0.13105 0.08183 -0.65340 -0.21612 -0.01548 144 3PZ 0.00000 0.00001 0.00001 0.00000 -0.00001 145 4XX -0.00042 0.01244 -0.04342 -0.01420 -0.00059 146 4YY -0.00391 -0.00671 -0.00146 0.01140 -0.00195 147 4ZZ 0.00467 0.00075 -0.05200 -0.01810 0.00371 148 4XY 0.00177 0.00586 -0.01209 0.00082 -0.01187 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.03703 0.03737 0.06267 0.06812 -0.02569 152 2S -0.03694 -0.04489 -0.04856 -0.03550 -0.01068 153 2PX 0.01687 0.11830 0.06849 0.04399 -0.03638 154 2PY -0.02256 0.03434 -0.05452 0.01137 -0.02938 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S -0.77259 -0.64597 -1.29191 -1.64112 0.73010 157 3PX 0.19176 0.34682 0.48522 0.54454 -0.27962 158 3PY -0.13068 -0.05948 -0.29470 -0.23340 0.04125 159 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 160 4XX 0.00529 0.00541 0.00308 0.01327 -0.00886 161 4YY 0.02848 0.00707 0.02718 0.03238 -0.01235 162 4ZZ 0.00919 0.02612 0.04697 0.04673 -0.03186 163 4XY 0.01337 0.01035 0.02122 0.02848 -0.00415 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.02605 -0.07772 0.04071 -0.03757 -0.06576 167 2S -0.02892 0.08946 -0.01522 0.02056 0.03100 168 2PX -0.04483 0.15172 -0.00515 -0.00154 0.05694 169 2PY -0.01083 -0.00882 -0.10700 -0.02462 -0.04592 170 2PZ 0.00000 -0.00002 -0.00001 0.00001 0.00000 171 3S -0.47959 1.41821 -0.98164 0.95271 1.55947 172 3PX -0.18909 0.65034 -0.30097 0.28352 0.58296 173 3PY -0.04221 0.01735 -0.16928 0.01655 -0.00116 174 3PZ 0.00000 -0.00004 0.00000 0.00001 -0.00003 175 4XX 0.00062 0.00352 0.00264 -0.00069 -0.00325 176 4YY 0.01627 -0.03812 0.03592 -0.03284 -0.04122 177 4ZZ 0.01292 -0.04626 0.02642 -0.01829 -0.05205 178 4XY 0.00076 0.00987 0.00575 0.00326 0.00401 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00011 0.01813 -0.01011 -0.13122 -0.06303 182 2S 0.18763 -0.41313 -0.11622 0.42163 -0.14850 183 14 H 1S -0.05709 -0.02745 -0.00182 -0.04967 -0.03719 184 2S 0.38838 -0.03180 -0.05319 0.33004 0.08135 185 15 H 1S -0.04653 0.00581 -0.04224 0.09798 0.00711 186 2S 0.15454 0.26982 0.30067 -0.55372 -0.24522 187 16 H 1S 0.02468 0.07929 -0.03085 0.07730 -0.03915 188 2S 0.01074 0.16273 0.45585 -0.32799 0.21650 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.35691 0.37900 0.39169 0.46425 0.46449 1 1 N 1S 0.06270 0.00040 -0.00005 0.01909 0.00021 2 2S -0.01735 0.05824 0.06868 -0.08262 -0.00091 3 2PX 0.21706 -0.12937 -0.10598 -0.13697 -0.00152 4 2PY 0.15111 -0.11203 -0.06691 0.03255 0.00039 5 2PZ 0.00001 0.00000 0.00003 0.00101 -0.09266 6 3S -2.43783 -0.71654 -0.93340 -0.10183 -0.00116 7 3PX -0.12588 -0.78884 -1.16091 -0.55872 -0.00616 8 3PY 1.07535 -0.08940 -0.05821 -0.26462 -0.00291 9 3PZ -0.00008 -0.00002 -0.00004 0.00029 -0.02494 10 4XX -0.00454 -0.02361 -0.00052 -0.02337 -0.00025 11 4YY 0.01365 0.01338 -0.00831 0.01468 0.00017 12 4ZZ 0.04315 0.02438 0.02639 -0.00151 -0.00002 13 4XY 0.01546 -0.01010 -0.02879 0.00107 0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00011 -0.01012 15 4YZ 0.00000 0.00000 0.00000 -0.00013 0.01202 16 2 C 1S -0.02716 -0.00974 0.01301 -0.02257 -0.00025 17 2S -0.13958 -0.04120 -0.07228 0.05390 0.00063 18 2PX -0.07974 0.03990 -0.03779 0.08220 0.00091 19 2PY 0.37097 -0.27519 -0.35174 -0.05473 -0.00058 20 2PZ -0.00001 0.00000 -0.00002 0.00272 -0.24468 21 3S 1.29592 0.12285 -0.02823 0.17900 0.00187 22 3PX 1.08472 0.78665 -0.78903 0.53985 0.00600 23 3PY 0.95257 -0.85771 -0.64191 -0.95708 -0.01052 24 3PZ -0.00008 -0.00003 0.00006 -0.00340 0.30388 25 4XX 0.00479 -0.01004 0.00678 0.00089 0.00000 26 4YY -0.02349 -0.00832 -0.00555 -0.02797 -0.00031 27 4ZZ 0.00623 0.00208 -0.00228 0.01505 0.00017 28 4XY -0.01914 0.03213 0.02170 0.00974 0.00011 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00030 31 3 N 1S 0.00924 0.05921 -0.04213 0.04386 0.00048 32 2S -0.00872 -0.11624 -0.00018 -0.02498 -0.00028 33 2PX -0.18149 0.10847 0.26170 0.21065 0.00228 34 2PY 0.01616 -0.16643 -0.00519 -0.08356 -0.00096 35 2PZ 0.00002 0.00000 -0.00002 0.00097 -0.08997 36 3S -0.23333 -0.93685 2.04681 -0.83836 -0.00912 37 3PX -0.42777 0.03394 1.32966 0.25867 0.00289 38 3PY -0.46811 -0.71412 0.66103 -0.81867 -0.00893 39 3PZ 0.00002 -0.00003 0.00005 0.00123 -0.11507 40 4XX -0.04290 0.01773 -0.00138 0.03618 0.00041 41 4YY 0.00340 -0.00295 -0.00808 0.02744 0.00031 42 4ZZ 0.02993 0.00714 -0.02346 -0.01239 -0.00014 43 4XY 0.03950 0.01153 -0.02226 0.03495 0.00039 44 4XZ 0.00000 0.00000 0.00000 0.00015 -0.01389 45 4YZ 0.00000 0.00000 0.00000 0.00016 -0.01455 46 4 C 1S -0.02923 -0.04847 0.04086 -0.00970 -0.00011 47 2S -0.26990 -0.14314 -0.14998 0.13938 0.00154 48 2PX -0.13670 -0.21947 0.15525 -0.11827 -0.00131 49 2PY 0.03203 -0.00366 0.09936 -0.38411 -0.00421 50 2PZ -0.00001 0.00001 0.00001 0.00559 -0.50405 51 3S 1.95339 2.60933 -1.00656 1.35227 0.01486 52 3PX 0.83012 0.36033 3.44508 -1.08367 -0.01173 53 3PY 0.16011 1.07721 0.25939 2.95964 0.03247 54 3PZ -0.00005 -0.00001 0.00018 -0.00675 0.61181 55 4XX 0.00982 0.01306 0.01991 0.02317 0.00025 56 4YY -0.04957 -0.03800 -0.01576 0.04083 0.00045 57 4ZZ 0.01001 0.01064 -0.01514 -0.01106 -0.00012 58 4XY -0.02274 0.00424 0.00165 -0.00832 -0.00010 59 4XZ -0.00001 0.00000 0.00000 -0.00007 0.00740 60 4YZ 0.00000 0.00000 0.00000 0.00005 -0.00421 61 5 C 1S 0.08239 0.03258 0.01629 -0.03543 -0.00039 62 2S -0.28740 -0.06306 -0.16682 0.00436 0.00005 63 2PX -0.13578 0.01971 -0.25799 0.03763 0.00040 64 2PY 0.01219 0.23769 -0.05266 0.14381 0.00158 65 2PZ 0.00001 -0.00001 -0.00004 0.00453 -0.41616 66 3S -2.15004 -1.84747 -0.21647 -1.21069 -0.01335 67 3PX -2.80444 -1.70636 -3.28712 -0.05940 -0.00078 68 3PY -0.27731 1.20434 -0.74440 2.48900 0.02733 69 3PZ -0.00003 -0.00005 -0.00010 -0.00183 0.16512 70 4XX 0.00407 -0.00622 -0.01649 -0.01598 -0.00018 71 4YY -0.02556 -0.00488 -0.01364 -0.08355 -0.00091 72 4ZZ 0.00131 0.01045 0.00637 0.03896 0.00043 73 4XY -0.00074 0.01905 -0.00331 0.00270 0.00004 74 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00079 75 4YZ 0.00000 0.00000 0.00000 -0.00010 0.00868 76 6 C 1S -0.08001 0.02003 -0.04789 0.00245 0.00002 77 2S -0.07184 0.00160 -0.35595 -0.14001 -0.00149 78 2PX -0.06905 -0.12991 -0.23398 0.30232 0.00334 79 2PY -0.10200 -0.00892 0.24810 -0.00623 -0.00009 80 2PZ 0.00003 0.00001 0.00000 0.00449 -0.40998 81 3S 2.88600 -0.49065 3.72634 0.09446 0.00102 82 3PX -0.64232 -0.52242 -0.54675 1.78824 0.01955 83 3PY -2.69972 -2.01750 -1.01534 -0.89324 -0.00990 84 3PZ 0.00003 0.00001 0.00007 -0.00524 0.48262 85 4XX -0.02747 0.04462 -0.02416 -0.01496 -0.00016 86 4YY -0.00639 -0.02954 -0.01293 -0.00185 -0.00002 87 4ZZ 0.00190 -0.01935 0.00324 0.00326 0.00004 88 4XY -0.01254 -0.00805 -0.02968 0.02291 0.00025 89 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00423 90 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00422 91 7 N 1S 0.03987 0.03677 -0.01340 0.01411 0.00016 92 2S -0.01293 -0.00854 0.04398 -0.04348 -0.00048 93 2PX 0.09801 -0.16922 -0.02061 0.15916 0.00175 94 2PY -0.02834 0.27702 -0.04178 -0.17144 -0.00188 95 2PZ 0.00000 0.00000 -0.00002 0.00218 -0.19954 96 3S -1.68459 -1.41346 -0.69444 -0.27858 -0.00307 97 3PX 1.05800 -0.01543 0.57135 0.88559 0.00973 98 3PY 0.38609 1.17428 -0.06469 -1.05388 -0.01154 99 3PZ 0.00002 0.00001 0.00000 0.00102 -0.09219 100 4XX 0.03008 -0.00086 -0.03293 -0.00751 -0.00008 101 4YY -0.04038 0.01970 -0.06945 0.01398 0.00016 102 4ZZ 0.03378 0.01844 0.05846 -0.00690 -0.00008 103 4XY 0.02342 -0.00213 0.03694 0.02152 0.00023 104 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00194 105 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00450 106 8 C 1S -0.01565 -0.00995 0.00367 -0.00574 -0.00006 107 2S -0.18752 -0.19702 -0.43995 0.06383 0.00073 108 2PX -0.05798 0.23822 0.13638 -0.19975 -0.00222 109 2PY -0.16497 0.37747 -0.25500 -0.15013 -0.00163 110 2PZ 0.00001 0.00001 -0.00001 0.00551 -0.50300 111 3S 0.94833 1.36032 1.59310 -0.26451 -0.00296 112 3PX -1.31385 0.07962 -0.61449 -0.82095 -0.00899 113 3PY 0.73105 1.34312 -0.31491 -1.42161 -0.01558 114 3PZ 0.00000 0.00001 0.00003 -0.00748 0.68164 115 4XX -0.01176 0.03442 -0.00868 -0.00895 -0.00009 116 4YY -0.00673 -0.03845 -0.00609 -0.00227 -0.00002 117 4ZZ -0.00376 0.00009 -0.00825 0.00236 0.00003 118 4XY -0.01338 -0.00814 -0.02204 -0.03026 -0.00033 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00013 120 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00135 121 9 N 1S 0.03483 -0.02177 0.03595 0.01992 0.00022 122 2S -0.02648 0.04881 0.03409 -0.02438 -0.00027 123 2PX -0.09247 0.11740 -0.10782 -0.31207 -0.00343 124 2PY -0.02301 0.06101 -0.02505 -0.01150 -0.00011 125 2PZ 0.00002 0.00001 -0.00003 0.00238 -0.21561 126 3S -1.47777 -0.03051 -2.20937 0.24678 0.00263 127 3PX 0.13315 0.45132 0.08262 -1.14651 -0.01253 128 3PY -0.75067 -0.34455 -1.08717 -0.07641 -0.00088 129 3PZ 0.00001 -0.00001 -0.00005 0.00098 -0.08982 130 4XX -0.02316 -0.07626 -0.02822 0.04443 0.00049 131 4YY -0.00633 0.01250 0.00903 0.01660 0.00018 132 4ZZ 0.03888 0.02981 0.05070 -0.02722 -0.00030 133 4XY 0.02359 -0.01007 -0.02323 -0.01729 -0.00019 134 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00277 135 4YZ 0.00000 0.00000 0.00000 0.00012 -0.01020 136 10 O 1S -0.03588 -0.05596 0.03315 -0.01390 -0.00016 137 2S -0.01778 -0.01071 -0.05728 0.00852 0.00010 138 2PX 0.07624 0.04912 0.07658 -0.08333 -0.00091 139 2PY 0.03649 0.00800 0.07950 -0.01286 -0.00013 140 2PZ 0.00000 -0.00001 -0.00001 0.00019 -0.01815 141 3S 1.17367 1.62172 -0.40916 0.44888 0.00501 142 3PX 0.08008 0.09674 0.11909 -0.32188 -0.00352 143 3PY -0.26011 -0.56390 0.38794 -0.12401 -0.00140 144 3PZ 0.00000 0.00000 -0.00002 0.00074 -0.06851 145 4XX -0.03730 -0.03829 0.00575 -0.00664 -0.00007 146 4YY -0.01098 -0.00160 -0.00910 -0.00331 -0.00003 147 4ZZ -0.02541 -0.05973 0.02702 -0.00183 -0.00002 148 4XY 0.00536 0.00572 0.01514 -0.00701 -0.00008 149 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00136 150 4YZ 0.00000 0.00000 0.00000 -0.00028 0.02580 151 11 O 1S -0.02300 0.00409 0.02252 -0.00920 -0.00010 152 2S -0.00472 0.00753 -0.03219 0.01093 0.00012 153 2PX 0.00997 -0.08629 0.04215 0.05250 0.00057 154 2PY 0.00839 -0.12934 0.05246 0.13426 0.00147 155 2PZ 0.00000 0.00000 0.00000 0.00026 -0.02384 156 3S 0.74925 -0.06483 -0.32401 0.15680 0.00175 157 3PX -0.14032 -0.04939 0.30746 0.06347 0.00068 158 3PY 0.09750 -0.32101 -0.00799 0.32117 0.00353 159 3PZ 0.00001 0.00000 -0.00001 0.00112 -0.10139 160 4XX -0.00566 -0.02279 -0.00715 0.00108 0.00001 161 4YY -0.02335 0.01446 0.00038 -0.00825 -0.00009 162 4ZZ -0.01321 0.01690 0.02250 -0.00484 -0.00005 163 4XY 0.00056 -0.00126 0.01772 0.00631 0.00007 164 4XZ 0.00000 0.00000 0.00000 -0.00031 0.02864 165 4YZ 0.00000 0.00000 0.00000 0.00017 -0.01548 166 12 O 1S -0.00638 -0.01442 0.02403 -0.00867 -0.00010 167 2S -0.02886 -0.00742 -0.01966 0.01076 0.00013 168 2PX -0.01879 -0.02397 0.00153 -0.02244 -0.00025 169 2PY -0.14889 0.14381 0.04343 0.10184 0.00112 170 2PZ 0.00002 0.00001 0.00000 0.00005 -0.00383 171 3S 0.41099 0.45471 -0.61181 0.24534 0.00276 172 3PX 0.04726 0.10383 -0.23635 0.06375 0.00074 173 3PY -0.24414 0.26613 0.11675 0.21354 0.00235 174 3PZ 0.00001 -0.00001 0.00001 0.00048 -0.04310 175 4XX -0.01581 -0.00074 -0.00563 0.00453 0.00006 176 4YY -0.01170 -0.01563 0.01369 -0.00650 -0.00007 177 4ZZ -0.00491 -0.01268 0.01451 -0.00028 0.00000 178 4XY 0.01665 -0.01262 -0.01493 -0.00119 -0.00001 179 4XZ 0.00000 0.00000 0.00000 0.00019 -0.01679 180 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00101 181 13 H 1S -0.00002 0.07514 -0.02181 0.15486 0.00171 182 2S -0.15845 -0.12470 -0.46974 0.06662 0.00073 183 14 H 1S 0.08300 -0.00822 -0.05287 0.06916 0.00077 184 2S -0.35531 -0.08176 -0.13719 -0.10361 -0.00114 185 15 H 1S 0.00005 0.05224 -0.03267 0.09121 0.00102 186 2S -0.32195 -0.00483 -0.16455 -0.04043 -0.00047 187 16 H 1S 0.06598 0.06413 -0.03795 0.23229 0.00256 188 2S -0.33548 -0.32271 0.38660 -0.33456 -0.00368 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.49858 0.51138 0.52381 0.52630 0.55166 1 1 N 1S 0.03704 -0.00706 0.00000 0.02092 -0.03507 2 2S -0.05485 0.06505 0.00000 -0.02322 0.05574 3 2PX 0.01558 0.02244 -0.00011 0.26353 0.02396 4 2PY 0.11963 -0.12616 0.00000 0.17219 -0.02308 5 2PZ 0.00000 0.00001 -0.20069 -0.00009 0.00008 6 3S -0.34354 -0.94679 0.00034 -0.30399 -1.09252 7 3PX -0.36248 -0.32541 0.00001 0.01198 0.26697 8 3PY -0.11237 0.59750 -0.00024 0.05188 0.44078 9 3PZ 0.00000 -0.00007 -0.08197 -0.00003 -0.00008 10 4XX 0.06076 -0.05643 0.00002 -0.00275 -0.07942 11 4YY 0.03122 -0.06623 0.00002 0.02469 -0.09242 12 4ZZ -0.04012 0.08331 -0.00002 -0.00012 0.08266 13 4XY -0.02989 -0.04912 0.00003 -0.04245 -0.00703 14 4XZ 0.00000 0.00000 0.00825 0.00000 0.00000 15 4YZ 0.00000 0.00001 0.01519 0.00001 -0.00001 16 2 C 1S -0.01731 0.03489 0.00000 -0.02950 0.01250 17 2S 0.39068 -0.77926 0.00023 -0.01823 -0.12862 18 2PX 0.25038 -0.30032 0.00007 -0.00144 -0.01689 19 2PY -0.24534 -0.11066 0.00001 -0.00252 -0.60498 20 2PZ 0.00010 -0.00020 -0.74180 -0.00025 -0.00001 21 3S -1.04490 2.02352 -0.00076 0.17221 0.33088 22 3PX -0.58742 0.86653 -0.00030 0.27738 -0.00765 23 3PY 0.57046 -0.07283 -0.00020 0.65815 1.80142 24 3PZ -0.00010 0.00019 1.00583 0.00033 0.00001 25 4XX 0.00683 0.03080 -0.00001 -0.00561 -0.00407 26 4YY -0.00823 -0.04640 0.00002 -0.05346 0.02071 27 4ZZ 0.02006 -0.02777 0.00001 0.01944 -0.01051 28 4XY -0.00746 0.01270 0.00000 -0.01701 0.03597 29 4XZ 0.00000 0.00000 -0.00841 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00054 0.00000 0.00001 31 3 N 1S -0.00817 -0.01539 0.00000 0.01537 0.01674 32 2S -0.04522 0.08076 0.00003 -0.06802 -0.02791 33 2PX 0.03191 0.12644 0.00000 -0.05231 -0.08968 34 2PY -0.05256 0.12512 -0.00007 -0.02719 0.05490 35 2PZ -0.00005 0.00002 -0.27441 -0.00011 -0.00007 36 3S 1.29417 -1.50934 0.00045 -0.10327 1.09730 37 3PX 0.35858 -0.05713 0.00012 -0.31418 -0.14950 38 3PY 0.63156 -0.86257 0.00030 -0.02411 0.23491 39 3PZ 0.00009 -0.00008 0.01244 0.00000 0.00007 40 4XX 0.00916 -0.10713 0.00004 -0.00661 0.06452 41 4YY 0.05836 -0.06149 0.00002 0.02348 0.05311 42 4ZZ -0.06123 0.10240 -0.00002 -0.01688 -0.06104 43 4XY -0.05232 -0.00163 -0.00001 0.00264 -0.00032 44 4XZ -0.00001 0.00000 0.00374 0.00000 0.00000 45 4YZ 0.00000 -0.00001 -0.01598 -0.00001 -0.00001 46 4 C 1S -0.03857 -0.00021 0.00000 -0.00007 -0.00317 47 2S 0.46877 -0.20105 0.00009 -0.05434 0.20267 48 2PX 0.35564 0.60819 -0.00008 -0.03813 -0.27021 49 2PY 0.02535 0.03332 0.00010 -0.29822 -0.13002 50 2PZ 0.00004 -0.00007 -0.19446 -0.00009 -0.00001 51 3S -0.72776 0.49447 0.00002 -0.12511 -0.76991 52 3PX 1.06921 -1.69802 0.00057 -0.55296 1.19752 53 3PY -0.12052 0.37867 -0.00003 0.04965 -0.33143 54 3PZ 0.00001 0.00003 0.17167 0.00006 0.00001 55 4XX -0.00652 0.02218 -0.00001 -0.00287 -0.00739 56 4YY 0.00758 -0.05029 0.00002 -0.01603 0.02204 57 4ZZ 0.02710 0.00378 0.00000 0.00886 0.00701 58 4XY -0.00124 0.04316 -0.00001 -0.01993 -0.01515 59 4XZ 0.00001 -0.00001 -0.00334 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00016 0.00000 0.00000 61 5 C 1S 0.01995 0.01260 0.00001 -0.01576 0.01189 62 2S 0.26271 -0.25851 0.00005 0.09293 -0.28898 63 2PX -0.43436 0.15664 -0.00007 0.01531 0.36896 64 2PY 0.18469 0.11571 -0.00004 0.07521 -0.14723 65 2PZ 0.00005 -0.00006 -0.13822 -0.00004 -0.00001 66 3S -0.69445 0.43847 -0.00058 1.22151 0.42796 67 3PX -1.04099 -0.21491 -0.00026 0.87951 -1.07815 68 3PY -0.53071 0.17550 0.00013 0.01930 -0.71073 69 3PZ -0.00008 0.00005 0.21749 0.00007 0.00002 70 4XX 0.01111 0.02861 -0.00003 0.06299 0.00223 71 4YY 0.07131 -0.03543 0.00002 -0.01924 -0.03561 72 4ZZ -0.01120 -0.00713 0.00000 -0.00145 -0.00924 73 4XY 0.01157 -0.01037 -0.00001 0.04323 -0.01509 74 4XZ 0.00000 -0.00001 -0.00486 0.00000 -0.00001 75 4YZ 0.00000 0.00000 0.00027 0.00000 0.00000 76 6 C 1S -0.05372 -0.00485 -0.00001 0.03333 0.01565 77 2S 0.39769 0.18162 0.00005 -0.10710 -0.06727 78 2PX -0.03672 -0.11399 0.00020 -0.53343 0.11139 79 2PY -0.05602 -0.02159 -0.00002 0.04109 -0.10240 80 2PZ -0.00001 0.00006 0.25929 0.00006 0.00005 81 3S 0.46461 -0.48635 0.00006 -0.18763 0.51113 82 3PX -0.67744 0.26647 -0.00053 1.66734 -0.77107 83 3PY -0.94963 -0.15405 -0.00036 0.81972 0.21504 84 3PZ 0.00005 -0.00009 -0.40563 -0.00011 -0.00008 85 4XX 0.04601 0.04052 -0.00001 -0.00061 -0.00970 86 4YY -0.05769 -0.02495 -0.00001 0.03441 0.04252 87 4ZZ 0.02772 0.00497 0.00001 -0.01064 -0.01715 88 4XY -0.01800 0.00296 0.00000 -0.01199 0.02402 89 4XZ 0.00000 0.00001 0.01279 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00287 0.00000 0.00000 91 7 N 1S 0.03199 -0.00213 0.00001 -0.01267 -0.00402 92 2S -0.04157 0.03825 -0.00002 0.02942 -0.00242 93 2PX -0.00815 -0.03486 0.00004 -0.06623 0.01080 94 2PY 0.05544 0.05565 -0.00003 0.04494 0.05068 95 2PZ 0.00000 0.00003 0.15735 0.00005 0.00000 96 3S -0.26708 0.17962 -0.00010 0.12456 0.57126 97 3PX 0.18781 -0.11955 -0.00001 0.23079 -0.27757 98 3PY 0.24774 -0.22346 0.00018 -0.51475 -0.02333 99 3PZ -0.00001 0.00001 0.05255 0.00002 0.00000 100 4XX 0.01742 -0.01390 0.00003 -0.07484 0.01917 101 4YY 0.04964 0.06255 -0.00002 0.04021 0.02636 102 4ZZ -0.02671 -0.01973 -0.00001 0.02091 -0.02965 103 4XY -0.00674 -0.00655 -0.00001 0.03729 -0.00214 104 4XZ 0.00000 0.00000 -0.00985 -0.00001 0.00000 105 4YZ 0.00000 0.00000 -0.00967 0.00000 0.00000 106 8 C 1S -0.02078 -0.03412 0.00000 0.00326 0.00720 107 2S 0.36690 0.41498 0.00001 -0.14590 0.07779 108 2PX -0.21484 -0.11790 -0.00012 0.33667 -0.06341 109 2PY 0.13821 0.06793 -0.00013 0.37035 0.12968 110 2PZ -0.00002 0.00007 0.40316 0.00015 -0.00003 111 3S -0.66665 -0.99902 0.00004 0.17128 -0.29582 112 3PX -0.23040 0.12322 0.00015 -0.61862 0.26966 113 3PY 0.38670 -0.18133 0.00040 -1.23646 -0.28316 114 3PZ 0.00004 -0.00010 -0.57659 -0.00022 0.00003 115 4XX -0.00075 -0.03970 0.00001 0.00670 0.02245 116 4YY 0.00876 0.01244 0.00000 -0.01777 -0.01244 117 4ZZ 0.01890 0.02485 0.00000 -0.00323 -0.00049 118 4XY -0.00418 0.00535 -0.00001 0.01609 -0.00649 119 4XZ 0.00000 0.00000 -0.00429 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00427 0.00000 0.00000 121 9 N 1S 0.04861 0.01313 0.00000 -0.01026 -0.00165 122 2S -0.11634 -0.06373 -0.00001 0.05263 0.04695 123 2PX 0.08739 -0.08695 -0.00003 0.06102 -0.02471 124 2PY -0.12567 -0.12949 0.00000 0.04035 0.01206 125 2PZ -0.00001 0.00005 0.11500 0.00003 -0.00003 126 3S -0.39088 0.96591 -0.00011 -0.37322 -0.45166 127 3PX 0.40260 0.00079 0.00012 -0.30593 0.18270 128 3PY -0.28325 0.46605 -0.00012 0.04206 -0.02685 129 3PZ 0.00000 -0.00002 -0.01662 0.00001 0.00002 130 4XX 0.04175 0.06096 0.00000 -0.02463 0.00303 131 4YY 0.04856 0.03566 0.00001 -0.02997 -0.00452 132 4ZZ -0.05349 -0.05568 -0.00001 0.04342 0.01085 133 4XY -0.02436 -0.03105 0.00003 -0.06217 0.02068 134 4XZ 0.00000 0.00001 0.01638 0.00001 0.00000 135 4YZ 0.00000 0.00000 -0.00104 0.00000 0.00000 136 10 O 1S -0.01277 -0.00670 -0.00001 0.01353 -0.00145 137 2S 0.01821 -0.02661 0.00000 0.03628 -0.01496 138 2PX -0.01408 -0.01650 0.00006 -0.18404 0.07400 139 2PY 0.13446 0.04778 0.00002 -0.06353 -0.06520 140 2PZ 0.00000 0.00000 0.02044 0.00001 0.00001 141 3S 0.53154 0.28850 0.00024 -0.60499 -0.12510 142 3PX 0.13254 -0.02645 0.00006 -0.19256 0.08462 143 3PY -0.20189 -0.12768 -0.00008 0.20563 0.03612 144 3PZ -0.00001 0.00001 0.05542 0.00001 0.00001 145 4XX -0.02029 -0.01286 -0.00001 0.02247 0.00463 146 4YY 0.05580 0.00956 0.00001 -0.01324 -0.03934 147 4ZZ -0.01274 -0.02238 -0.00001 0.02955 -0.00493 148 4XY -0.00248 0.01140 -0.00001 0.02905 -0.00707 149 4XZ 0.00000 0.00000 -0.00180 0.00000 0.00000 150 4YZ 0.00000 0.00000 -0.01737 0.00000 0.00000 151 11 O 1S -0.02268 -0.00409 0.00000 0.00832 -0.00135 152 2S 0.03560 -0.04579 0.00002 -0.01762 0.01846 153 2PX 0.02047 0.08000 -0.00003 0.05076 -0.03177 154 2PY -0.02607 -0.00284 -0.00002 0.09492 0.02746 155 2PZ 0.00000 0.00001 0.05916 0.00002 0.00000 156 3S 0.50682 0.25241 0.00002 -0.11467 -0.13177 157 3PX -0.26525 -0.12472 -0.00005 0.16543 0.00653 158 3PY 0.09762 0.08871 -0.00003 0.11245 0.01933 159 3PZ 0.00000 0.00001 0.06605 0.00002 0.00000 160 4XX 0.01089 0.01146 0.00001 -0.02403 -0.01110 161 4YY -0.00348 -0.01691 -0.00001 0.02507 0.00753 162 4ZZ -0.01395 -0.02820 0.00000 0.00376 0.00563 163 4XY -0.00959 -0.01485 0.00001 -0.01872 0.00530 164 4XZ 0.00000 0.00000 -0.02114 -0.00001 0.00000 165 4YZ 0.00000 0.00000 0.01199 0.00000 0.00000 166 12 O 1S -0.00487 0.00671 0.00000 -0.00096 0.00039 167 2S 0.01189 0.02445 0.00002 -0.02608 0.00335 168 2PX 0.00331 0.07734 -0.00001 -0.02049 0.02059 169 2PY -0.10243 0.01474 0.00003 -0.09973 -0.15393 170 2PZ 0.00000 0.00000 -0.08802 -0.00003 0.00000 171 3S 0.01179 -0.15663 0.00001 0.18605 0.00372 172 3PX 0.12043 -0.23176 0.00007 0.04941 -0.00300 173 3PY -0.09083 0.02101 0.00004 -0.12434 -0.26704 174 3PZ 0.00001 -0.00002 -0.11707 -0.00004 0.00000 175 4XX 0.01058 -0.02734 0.00001 0.00106 0.00469 176 4YY -0.00365 0.01821 0.00000 -0.00949 -0.00467 177 4ZZ -0.00586 0.03259 0.00000 -0.00477 0.00179 178 4XY -0.00818 -0.00807 0.00000 0.00777 -0.03809 179 4XZ 0.00001 -0.00001 -0.04597 -0.00002 0.00000 180 4YZ 0.00000 0.00000 -0.00623 0.00000 0.00000 181 13 H 1S 0.20379 0.12515 0.00003 -0.09687 -0.02025 182 2S -0.26358 0.04915 -0.00003 0.02727 0.03052 183 14 H 1S 0.11485 0.01357 0.00005 -0.08761 0.05735 184 2S -0.04537 0.15856 -0.00005 0.02609 0.08315 185 15 H 1S 0.14146 -0.06793 -0.00004 0.18346 -0.40261 186 2S -0.13961 -0.19802 0.00009 -0.12004 -0.00387 187 16 H 1S 0.17024 -0.14498 -0.00002 0.15829 0.27783 188 2S 0.23009 -0.15560 0.00009 -0.10600 -0.02238 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.56883 0.57326 0.59743 0.60052 0.62735 1 1 N 1S -0.00001 0.00449 0.00002 -0.01846 0.00252 2 2S 0.00003 -0.02587 -0.00011 0.10630 -0.02656 3 2PX 0.00002 0.11062 -0.00005 0.05750 -0.12470 4 2PY 0.00004 0.05563 -0.00004 -0.00316 -0.03754 5 2PZ -0.16732 0.00001 0.14644 0.00011 0.00000 6 3S -0.00008 -0.09097 -0.00013 0.06515 0.12652 7 3PX 0.00003 0.07746 -0.00019 0.17888 0.13337 8 3PY -0.00008 0.16992 0.00051 -0.40185 0.08681 9 3PZ 0.15705 -0.00002 -0.01383 0.00001 0.00001 10 4XX 0.00000 -0.02537 -0.00002 0.01861 0.04841 11 4YY -0.00001 0.00617 0.00001 -0.01276 -0.04829 12 4ZZ 0.00001 0.00627 -0.00002 0.01902 -0.00694 13 4XY 0.00000 -0.01099 -0.00001 0.00541 -0.01268 14 4XZ -0.01376 0.00000 0.00454 0.00001 0.00000 15 4YZ 0.02298 0.00000 -0.03243 -0.00003 0.00000 16 2 C 1S 0.00000 0.00153 0.00000 -0.00433 -0.03533 17 2S 0.00000 -0.02448 -0.00002 -0.00975 0.19726 18 2PX 0.00000 0.05560 -0.00005 0.04263 -0.36327 19 2PY -0.00008 0.03713 0.00030 -0.29689 -0.09574 20 2PZ 0.10132 -0.00002 0.45964 0.00043 0.00001 21 3S -0.00002 0.16774 0.00036 -0.26411 0.01898 22 3PX 0.00001 -0.04048 0.00011 -0.01246 1.05443 23 3PY 0.00020 0.27934 -0.00051 0.49923 0.15536 24 3PZ -0.17218 0.00002 -0.75253 -0.00070 -0.00004 25 4XX 0.00000 0.02233 0.00000 -0.00873 -0.09817 26 4YY 0.00000 -0.02165 0.00001 -0.01276 0.06851 27 4ZZ 0.00000 0.00268 0.00000 0.00293 0.02386 28 4XY -0.00001 -0.00633 -0.00001 0.02118 -0.01588 29 4XZ -0.00338 0.00000 0.00463 0.00000 0.00001 30 4YZ -0.01040 0.00001 0.01157 0.00001 0.00000 31 3 N 1S 0.00000 0.01244 -0.00002 0.02158 -0.00008 32 2S -0.00001 0.01406 0.00008 -0.07411 0.05274 33 2PX -0.00001 -0.05358 -0.00004 0.05750 0.05066 34 2PY 0.00004 0.03051 0.00000 -0.05199 0.05716 35 2PZ 0.11476 -0.00003 -0.20587 -0.00018 -0.00002 36 3S -0.00006 -0.18317 0.00049 -0.52996 -0.50366 37 3PX -0.00010 -0.16379 0.00063 -0.63434 -0.09058 38 3PY -0.00009 -0.09400 0.00030 -0.25526 -0.22952 39 3PZ -0.03058 0.00000 0.20222 0.00015 0.00001 40 4XX -0.00001 0.02195 0.00005 -0.04442 0.02507 41 4YY 0.00001 0.01270 -0.00004 0.03698 -0.02872 42 4ZZ 0.00000 -0.01053 0.00001 -0.00832 0.01260 43 4XY -0.00001 0.00759 0.00001 -0.00469 -0.00902 44 4XZ 0.00704 0.00000 -0.01511 -0.00002 0.00000 45 4YZ 0.01599 -0.00001 -0.01846 -0.00002 0.00000 46 4 C 1S 0.00000 0.00433 0.00003 -0.03489 0.01416 47 2S 0.00002 0.25273 0.00002 -0.02877 0.15926 48 2PX -0.00001 0.08226 0.00012 -0.13003 0.08585 49 2PY 0.00004 -0.42671 -0.00053 0.58157 -0.06553 50 2PZ 0.21561 -0.00004 -0.68668 -0.00067 0.00002 51 3S 0.00022 -0.72524 -0.00166 1.62908 0.22800 52 3PX -0.00017 -0.57758 0.00123 -1.18735 -0.41439 53 3PY 0.00003 0.01748 -0.00019 0.09076 0.21132 54 3PZ -0.35293 0.00004 0.90185 0.00084 -0.00005 55 4XX 0.00001 -0.00317 -0.00005 0.04711 0.04525 56 4YY 0.00000 0.04441 0.00008 -0.08896 0.01140 57 4ZZ 0.00000 0.00072 -0.00002 0.02190 -0.00655 58 4XY 0.00000 0.02582 0.00000 0.00217 -0.01342 59 4XZ 0.00789 0.00000 0.00269 0.00000 0.00000 60 4YZ -0.02483 0.00000 -0.01991 -0.00002 0.00000 61 5 C 1S 0.00000 -0.02647 -0.00003 0.03629 0.00696 62 2S -0.00002 -0.04842 -0.00014 0.16238 0.01998 63 2PX 0.00004 0.10748 -0.00017 0.18174 -0.32243 64 2PY 0.00000 -0.11909 -0.00048 0.53591 -0.11504 65 2PZ -0.40685 0.00001 -0.04572 -0.00003 -0.00002 66 3S -0.00006 0.52009 0.00040 -0.28397 0.29230 67 3PX 0.00004 0.15864 -0.00091 0.92606 1.24514 68 3PY 0.00021 -0.44405 -0.00125 1.17263 0.55644 69 3PZ 0.36511 0.00000 -0.10414 -0.00008 0.00004 70 4XX -0.00001 0.00001 0.00000 0.01380 0.03229 71 4YY 0.00000 -0.04683 -0.00010 0.10564 -0.02067 72 4ZZ 0.00000 0.01601 0.00003 -0.03255 -0.00968 73 4XY -0.00001 -0.00619 0.00001 -0.00532 0.01960 74 4XZ -0.00790 0.00000 -0.00540 0.00000 0.00000 75 4YZ -0.00190 0.00000 0.03121 0.00003 0.00000 76 6 C 1S 0.00000 0.01582 -0.00001 0.01634 0.03930 77 2S -0.00002 -0.34078 -0.00012 0.13331 -0.16715 78 2PX -0.00001 -0.25228 0.00001 -0.00311 -0.08261 79 2PY 0.00002 0.24514 -0.00002 -0.00879 -0.55462 80 2PZ -0.66584 0.00005 0.07566 0.00016 0.00001 81 3S -0.00003 0.52254 0.00097 -1.03932 -0.94260 82 3PX 0.00017 0.20689 -0.00153 1.56394 0.38056 83 3PY -0.00011 0.19858 0.00022 -0.13151 1.07666 84 3PZ 0.82983 -0.00008 -0.09957 -0.00021 -0.00003 85 4XX 0.00000 -0.01032 -0.00005 0.05386 -0.08012 86 4YY 0.00000 -0.00755 0.00002 -0.01592 0.10379 87 4ZZ 0.00000 -0.00807 0.00001 -0.00924 -0.02191 88 4XY 0.00000 -0.01225 -0.00002 0.02085 -0.03318 89 4XZ 0.00390 0.00000 0.00789 0.00000 0.00000 90 4YZ 0.01053 0.00000 -0.00840 -0.00001 0.00000 91 7 N 1S 0.00000 -0.02090 0.00001 -0.00763 0.00750 92 2S 0.00001 0.01340 -0.00009 0.08634 -0.03969 93 2PX -0.00001 -0.06752 -0.00005 0.06889 -0.00900 94 2PY 0.00000 0.16381 0.00026 -0.28226 0.03421 95 2PZ -0.01390 -0.00001 0.15052 0.00016 0.00000 96 3S -0.00021 -0.94744 0.00106 -1.05114 -0.10374 97 3PX 0.00005 -0.27731 -0.00038 0.34818 0.00721 98 3PY 0.00001 0.37461 -0.00004 0.04101 0.05528 99 3PZ -0.00910 0.00002 0.00171 0.00000 0.00000 100 4XX -0.00001 -0.06193 0.00003 -0.02745 0.04996 101 4YY -0.00001 -0.09220 0.00005 -0.05172 -0.05274 102 4ZZ 0.00001 0.07268 -0.00006 0.06428 -0.00544 103 4XY 0.00000 0.01566 0.00003 -0.03044 -0.02100 104 4XZ 0.01399 0.00000 -0.01870 -0.00002 0.00000 105 4YZ -0.01954 0.00000 -0.01868 -0.00002 0.00000 106 8 C 1S 0.00000 -0.00030 0.00000 -0.00395 -0.05432 107 2S 0.00001 -0.00296 0.00005 -0.04642 0.35381 108 2PX 0.00000 -0.18222 -0.00007 0.06601 0.45165 109 2PY -0.00007 -0.42628 0.00044 -0.48394 -0.23946 110 2PZ 0.50232 -0.00004 0.42808 0.00033 -0.00002 111 3S -0.00001 -0.09629 -0.00041 0.39300 -0.12701 112 3PX 0.00004 1.18747 0.00049 -0.47144 -0.94319 113 3PY 0.00021 2.05831 -0.00059 0.65549 0.66229 114 3PZ -0.70606 0.00006 -0.70241 -0.00056 0.00004 115 4XX -0.00001 -0.01044 0.00006 -0.05896 -0.07357 116 4YY 0.00001 0.00584 -0.00006 0.06194 0.01685 117 4ZZ 0.00000 -0.00086 0.00000 0.00247 0.04981 118 4XY 0.00000 -0.00596 -0.00003 0.02728 0.09956 119 4XZ -0.00980 0.00000 0.00457 0.00001 0.00000 120 4YZ -0.00643 0.00000 0.01284 0.00002 0.00000 121 9 N 1S 0.00000 0.00606 0.00001 -0.00996 0.01318 122 2S 0.00001 0.02670 0.00000 -0.00138 0.04384 123 2PX 0.00001 0.12111 0.00007 -0.09949 -0.00076 124 2PY -0.00002 0.06059 -0.00004 0.05868 0.11106 125 2PZ 0.21618 0.00001 -0.22507 -0.00024 0.00002 126 3S 0.00012 1.33049 -0.00025 0.23193 -0.17816 127 3PX 0.00000 0.46669 0.00030 -0.25214 0.04457 128 3PY 0.00005 0.32343 0.00005 -0.06230 -0.32313 129 3PZ -0.01844 -0.00002 0.21058 0.00021 -0.00001 130 4XX 0.00001 0.09960 0.00002 -0.02395 0.03223 131 4YY 0.00000 0.05757 0.00003 -0.02649 0.00457 132 4ZZ 0.00000 -0.07455 -0.00002 0.02077 -0.00158 133 4XY 0.00001 0.01861 -0.00002 0.02082 -0.03019 134 4XZ 0.00201 0.00000 0.01320 0.00001 0.00000 135 4YZ 0.02915 0.00001 -0.01860 -0.00002 0.00000 136 10 O 1S 0.00000 0.01652 0.00001 -0.00799 -0.01944 137 2S 0.00000 0.00001 0.00000 0.00332 0.09199 138 2PX 0.00000 -0.01507 0.00016 -0.17381 0.04254 139 2PY 0.00001 -0.02887 -0.00004 0.02796 -0.25480 140 2PZ -0.13657 0.00001 0.03351 0.00005 0.00000 141 3S 0.00007 -0.38609 -0.00031 0.28140 -0.32056 142 3PX -0.00003 -0.02391 0.00025 -0.26548 -0.04172 143 3PY -0.00001 0.22823 0.00013 -0.13100 -0.08688 144 3PZ -0.04543 0.00000 -0.00251 0.00001 0.00000 145 4XX 0.00000 0.01047 0.00000 0.00074 0.03986 146 4YY 0.00000 0.00108 -0.00001 0.01095 -0.09503 147 4ZZ 0.00000 0.02213 0.00002 -0.01551 0.03721 148 4XY 0.00000 0.01858 0.00001 -0.01359 0.00955 149 4XZ -0.00428 0.00000 0.00114 0.00000 0.00000 150 4YZ 0.03875 0.00000 -0.00292 -0.00001 0.00000 151 11 O 1S 0.00000 0.00345 0.00000 0.00424 0.01347 152 2S -0.00001 -0.02407 0.00001 -0.01121 -0.09255 153 2PX 0.00000 -0.08947 -0.00007 0.07506 0.27023 154 2PY -0.00003 -0.18242 0.00006 -0.06356 -0.15484 155 2PZ 0.10606 -0.00001 0.11001 0.00009 -0.00001 156 3S 0.00003 -0.02052 -0.00023 0.23846 0.60022 157 3PX -0.00002 -0.16136 -0.00001 0.00764 -0.07565 158 3PY -0.00002 -0.36478 0.00000 -0.00666 -0.00146 159 3PZ 0.04848 -0.00001 0.04780 0.00004 0.00000 160 4XX 0.00000 0.01500 -0.00005 0.05588 0.08003 161 4YY 0.00000 -0.02234 0.00002 -0.01945 -0.00822 162 4ZZ 0.00000 -0.00617 0.00001 -0.00879 -0.04781 163 4XY 0.00000 0.01432 0.00001 -0.00744 -0.07939 164 4XZ -0.02587 0.00000 -0.02404 -0.00002 0.00000 165 4YZ 0.01419 0.00000 0.00871 0.00001 0.00000 166 12 O 1S 0.00000 -0.00115 0.00000 -0.00247 0.00370 167 2S 0.00000 0.01987 0.00001 -0.00929 -0.04772 168 2PX 0.00000 0.03166 -0.00001 -0.00137 -0.22678 169 2PY -0.00002 -0.03714 0.00004 -0.03392 -0.01622 170 2PZ 0.01435 0.00000 0.11824 0.00011 0.00001 171 3S 0.00002 -0.06177 -0.00007 0.11168 0.55644 172 3PX 0.00001 -0.00708 -0.00005 0.05371 0.10643 173 3PY -0.00003 -0.06233 0.00004 -0.02801 0.01286 174 3PZ 0.01991 0.00000 0.05653 0.00005 0.00000 175 4XX 0.00000 -0.00929 0.00000 0.00398 0.08785 176 4YY 0.00000 0.00763 0.00000 -0.00572 -0.03018 177 4ZZ 0.00000 0.01011 0.00000 -0.00576 -0.03449 178 4XY 0.00000 0.00398 0.00002 -0.02527 0.00908 179 4XZ 0.00644 0.00000 0.02664 0.00002 -0.00001 180 4YZ 0.00315 0.00000 -0.00034 0.00000 0.00000 181 13 H 1S 0.00000 0.28079 0.00007 -0.05226 0.10377 182 2S 0.00003 0.16802 -0.00010 0.09311 -0.06892 183 14 H 1S -0.00003 -0.27383 0.00023 -0.24787 0.05127 184 2S -0.00001 -0.06808 -0.00001 0.02153 -0.07458 185 15 H 1S -0.00004 0.04974 0.00007 -0.07099 -0.06024 186 2S 0.00004 -0.11979 -0.00034 0.33488 0.04137 187 16 H 1S 0.00003 0.11232 -0.00011 0.10016 -0.01874 188 2S -0.00004 -0.07627 0.00030 -0.30706 0.06249 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.63811 0.66612 0.66976 0.72883 0.73644 1 1 N 1S -0.00619 0.00537 0.00000 0.00000 0.00846 2 2S 0.08819 -0.06412 -0.00001 -0.00002 -0.05410 3 2PX 0.06432 -0.15013 -0.00006 -0.00001 -0.05602 4 2PY -0.09695 0.03486 0.00007 0.00007 0.07347 5 2PZ -0.00003 0.00010 -0.35076 -0.18311 0.00013 6 3S -0.35999 0.99732 0.00042 -0.00012 -0.80560 7 3PX -0.06538 0.72296 0.00032 -0.00019 -0.88704 8 3PY 0.13270 0.07502 -0.00014 -0.00023 -0.34787 9 3PZ 0.00004 -0.00007 0.25215 0.31247 -0.00022 10 4XX 0.06211 0.03945 0.00003 -0.00002 -0.04440 11 4YY -0.06616 0.01252 0.00000 0.00001 -0.01435 12 4ZZ 0.02570 -0.04321 -0.00001 0.00001 0.02763 13 4XY -0.00016 -0.04213 -0.00001 0.00001 0.03321 14 4XZ 0.00000 0.00001 -0.01740 -0.00595 0.00002 15 4YZ 0.00000 0.00000 0.01571 0.03788 -0.00002 16 2 C 1S -0.05816 0.02028 0.00001 0.00000 0.00191 17 2S 0.27485 -0.26837 -0.00007 0.00000 -0.10966 18 2PX -0.65534 0.24687 0.00013 -0.00001 0.20700 19 2PY -0.10373 -0.06512 -0.00003 0.00001 0.03771 20 2PZ 0.00002 -0.00007 0.21171 -0.09815 0.00005 21 3S 0.02547 0.59724 0.00017 -0.00035 -0.40539 22 3PX 1.84377 -0.63503 -0.00018 -0.00013 0.14069 23 3PY 0.17933 0.30521 0.00011 -0.00007 -0.54633 24 3PZ -0.00008 0.00013 -0.34714 0.07041 -0.00014 25 4XX -0.16542 0.06809 0.00003 -0.00001 -0.03193 26 4YY 0.09466 -0.04161 -0.00001 -0.00002 0.00136 27 4ZZ 0.04542 -0.02608 -0.00001 0.00001 -0.00977 28 4XY -0.02810 0.02066 -0.00002 0.00000 -0.01773 29 4XZ 0.00001 0.00000 0.00825 -0.02183 0.00001 30 4YZ 0.00000 0.00000 -0.01633 -0.00256 -0.00001 31 3 N 1S -0.00246 -0.00037 0.00000 0.00000 -0.01184 32 2S 0.02153 -0.14019 -0.00004 0.00001 0.04938 33 2PX 0.00523 -0.05470 -0.00001 0.00005 -0.01108 34 2PY 0.10183 -0.08390 0.00009 -0.00006 -0.06344 35 2PZ 0.00000 -0.00003 0.29576 0.00990 -0.00023 36 3S -0.53947 0.13604 -0.00015 0.00010 0.00968 37 3PX -0.04776 0.02569 -0.00005 -0.00009 0.38798 38 3PY -0.30859 0.12630 -0.00028 0.00022 -0.03578 39 3PZ 0.00000 0.00001 -0.27454 0.11205 0.00037 40 4XX 0.03413 -0.06257 -0.00002 -0.00002 0.01402 41 4YY -0.07501 0.00940 0.00000 0.00001 -0.02173 42 4ZZ 0.02495 -0.00922 -0.00001 0.00001 0.01287 43 4XY 0.00583 -0.00093 -0.00001 -0.00001 -0.03534 44 4XZ 0.00000 -0.00001 0.01055 0.00892 0.00000 45 4YZ 0.00000 -0.00001 0.05147 -0.02323 0.00001 46 4 C 1S -0.00086 -0.03727 -0.00001 0.00000 0.00194 47 2S 0.04706 -0.29204 -0.00003 -0.00007 0.26864 48 2PX -0.07946 0.03570 0.00003 0.00006 0.18608 49 2PY 0.07898 0.08083 -0.00002 0.00002 0.10140 50 2PZ 0.00002 -0.00001 0.05317 0.22748 0.00007 51 3S 0.20979 -0.48451 0.00005 0.00074 1.63783 52 3PX 0.10640 -0.72944 -0.00065 0.00040 0.31767 53 3PY -0.13204 -0.21824 0.00026 -0.00012 1.15779 54 3PZ -0.00005 0.00005 -0.28031 -0.57294 -0.00020 55 4XX 0.01099 -0.03498 0.00000 0.00001 0.00138 56 4YY -0.01165 -0.08361 0.00000 0.00001 0.09653 57 4ZZ 0.00459 0.02444 0.00000 -0.00001 -0.02527 58 4XY 0.00427 -0.02402 0.00000 -0.00001 -0.00972 59 4XZ 0.00000 0.00001 -0.02349 -0.03175 0.00001 60 4YZ 0.00000 0.00000 -0.01773 -0.00396 -0.00001 61 5 C 1S 0.01689 -0.00310 0.00000 0.00000 0.02175 62 2S 0.11353 -0.11714 -0.00001 -0.00008 -0.00702 63 2PX -0.13098 -0.31079 -0.00012 0.00004 -0.04177 64 2PY 0.07883 0.32154 0.00001 -0.00008 -0.39396 65 2PZ 0.00000 0.00013 -0.65690 0.18413 -0.00010 66 3S 0.50054 0.68954 -0.00022 0.00019 -0.37970 67 3PX 0.99689 1.98671 0.00083 -0.00040 -1.38489 68 3PY 0.44314 -0.97569 0.00009 0.00044 2.95487 69 3PZ 0.00000 -0.00017 1.16555 -0.35066 0.00020 70 4XX 0.03675 0.00437 -0.00001 -0.00001 0.02183 71 4YY 0.01645 -0.00244 -0.00001 -0.00001 0.01628 72 4ZZ -0.01060 -0.01574 0.00000 0.00000 -0.01851 73 4XY 0.00471 0.02156 0.00000 0.00001 0.03061 74 4XZ 0.00000 0.00000 0.01777 0.00805 -0.00002 75 4YZ 0.00000 0.00000 0.01877 0.01768 0.00000 76 6 C 1S -0.00688 0.04263 0.00000 0.00000 -0.02600 77 2S 0.15015 -0.27467 -0.00007 -0.00007 -0.28206 78 2PX -0.09312 0.02384 -0.00001 -0.00005 -0.30545 79 2PY 0.06338 -0.57687 -0.00011 -0.00011 -0.45323 80 2PZ 0.00001 -0.00010 0.42339 -0.21000 0.00002 81 3S -1.12417 -0.74735 -0.00034 0.00008 -0.43621 82 3PX 0.67724 -0.19636 0.00006 0.00032 1.90609 83 3PY 0.47142 2.35209 0.00046 -0.00023 -2.00101 84 3PZ -0.00001 0.00015 -0.85401 0.62056 -0.00007 85 4XX 0.00073 -0.07895 -0.00002 0.00000 -0.02765 86 4YY -0.02904 0.11340 0.00002 -0.00001 -0.11340 87 4ZZ 0.01786 -0.03444 0.00000 0.00000 0.01937 88 4XY 0.00864 0.01032 0.00000 -0.00001 -0.02219 89 4XZ 0.00000 0.00000 -0.00486 -0.00372 0.00000 90 4YZ 0.00000 0.00000 0.00964 -0.01400 0.00001 91 7 N 1S -0.00770 -0.00816 0.00000 0.00000 0.01113 92 2S -0.05819 -0.09564 -0.00004 0.00000 -0.11424 93 2PX 0.14921 0.21853 0.00004 0.00000 0.08726 94 2PY 0.04407 0.11668 0.00004 0.00004 -0.11158 95 2PZ 0.00001 -0.00009 0.36759 0.51186 -0.00003 96 3S 0.42717 1.14447 0.00029 -0.00027 -1.31848 97 3PX -0.42161 -0.83326 -0.00014 0.00013 0.75597 98 3PY -0.25300 -0.24282 -0.00009 -0.00011 0.12293 99 3PZ -0.00002 0.00007 -0.33537 -0.72268 0.00005 100 4XX -0.01822 0.05518 0.00001 -0.00001 -0.09855 101 4YY -0.00083 -0.04306 -0.00001 0.00000 -0.03943 102 4ZZ -0.01322 -0.03887 -0.00001 0.00001 0.05268 103 4XY 0.03564 0.03485 0.00001 -0.00001 -0.00884 104 4XZ 0.00000 0.00000 -0.02081 -0.02722 0.00001 105 4YZ 0.00000 0.00000 -0.02034 0.00034 0.00000 106 8 C 1S 0.03542 0.01399 0.00000 0.00000 0.01076 107 2S -0.30203 -0.28223 -0.00010 0.00001 -0.37372 108 2PX -0.43803 -0.30029 -0.00005 -0.00011 -0.26075 109 2PY 0.10327 0.02447 0.00005 0.00002 0.18031 110 2PZ -0.00002 0.00004 -0.15797 0.01812 -0.00005 111 3S -0.09752 0.07459 0.00014 -0.00034 0.83821 112 3PX 1.32691 1.19195 0.00020 0.00000 -0.64872 113 3PY -0.34890 -0.21345 -0.00021 0.00022 0.01841 114 3PZ 0.00002 -0.00009 0.33830 -0.12341 0.00011 115 4XX 0.05850 0.04586 0.00002 -0.00001 -0.00971 116 4YY -0.03315 -0.04388 -0.00002 -0.00001 0.00493 117 4ZZ -0.03451 -0.02295 -0.00001 0.00000 -0.01836 118 4XY -0.09301 -0.05636 -0.00001 0.00000 0.01169 119 4XZ 0.00000 0.00000 -0.01014 0.00514 0.00000 120 4YZ 0.00000 0.00000 0.01764 -0.01127 0.00000 121 9 N 1S -0.00064 -0.00297 0.00000 0.00001 0.01273 122 2S -0.03704 -0.12657 -0.00003 -0.00001 0.08095 123 2PX -0.06554 0.01291 0.00005 -0.00005 0.04952 124 2PY -0.12257 -0.11961 -0.00005 0.00007 0.07087 125 2PZ 0.00000 0.00003 0.04362 -0.72881 0.00011 126 3S 0.45603 0.97559 0.00043 -0.00026 -0.68198 127 3PX 0.24666 -0.07201 -0.00025 0.00040 -0.24315 128 3PY 0.35329 0.46691 0.00018 -0.00026 -0.58076 129 3PZ 0.00001 -0.00003 -0.06838 1.08566 -0.00013 130 4XX -0.02936 -0.04481 -0.00001 0.00000 0.03257 131 4YY 0.05031 0.03599 0.00001 0.00000 -0.00503 132 4ZZ -0.02386 -0.03158 -0.00001 0.00000 0.01528 133 4XY 0.03139 0.01947 0.00000 0.00001 -0.02207 134 4XZ 0.00000 0.00000 0.00856 0.00979 0.00000 135 4YZ 0.00000 0.00001 0.00650 -0.05962 0.00000 136 10 O 1S 0.00692 -0.00225 0.00000 -0.00001 -0.05508 137 2S -0.04692 0.05744 0.00001 0.00004 0.19899 138 2PX -0.03634 -0.02054 0.00001 0.00000 -0.03777 139 2PY 0.03343 -0.34345 -0.00006 -0.00001 0.17455 140 2PZ 0.00000 -0.00002 0.11589 -0.10504 -0.00002 141 3S -0.02825 -1.05334 -0.00017 0.00012 1.27241 142 3PX -0.09781 0.03943 0.00000 -0.00005 -0.30600 143 3PY 0.01274 0.20358 0.00002 -0.00013 -1.02486 144 3PZ 0.00000 -0.00001 0.05716 -0.02403 0.00003 145 4XX -0.01500 0.02992 0.00000 0.00001 0.07324 146 4YY 0.01267 -0.13100 -0.00002 0.00000 0.05041 147 4ZZ -0.01460 0.05521 0.00001 0.00001 0.02473 148 4XY 0.00392 -0.01333 0.00000 0.00001 0.02386 149 4XZ 0.00000 0.00001 -0.02759 -0.01075 0.00000 150 4YZ 0.00000 0.00001 -0.02535 0.01459 0.00000 151 11 O 1S -0.00470 0.00119 0.00000 -0.00001 -0.02428 152 2S 0.04008 -0.01383 0.00000 0.00001 0.16791 153 2PX -0.24439 -0.20028 -0.00005 0.00001 -0.01075 154 2PY 0.11621 0.05752 0.00002 -0.00002 0.05881 155 2PZ 0.00000 0.00002 -0.03907 -0.01822 -0.00003 156 3S -0.64938 -0.56173 -0.00016 0.00019 0.11579 157 3PX 0.09282 0.12278 0.00005 -0.00015 -0.27715 158 3PY -0.08859 -0.11107 -0.00002 0.00005 0.14261 159 3PZ 0.00000 0.00000 -0.02400 0.03897 0.00002 160 4XX -0.07187 -0.06550 -0.00002 0.00000 0.00351 161 4YY -0.00955 -0.02178 0.00000 0.00001 0.04441 162 4ZZ 0.03837 0.02377 0.00001 0.00000 0.05528 163 4XY 0.07308 0.04911 0.00001 0.00001 0.02727 164 4XZ 0.00000 0.00000 0.00852 -0.02179 0.00001 165 4YZ 0.00000 0.00000 -0.00967 -0.03346 0.00000 166 12 O 1S 0.00657 -0.00212 0.00000 0.00000 -0.01824 167 2S -0.07011 0.02966 0.00003 -0.00002 0.08563 168 2PX -0.37726 0.17893 0.00006 0.00000 -0.00046 169 2PY -0.04283 -0.00945 -0.00001 0.00001 0.02458 170 2PZ 0.00001 -0.00003 0.10253 -0.09275 0.00004 171 3S 0.94103 -0.44124 -0.00011 0.00003 0.19210 172 3PX 0.17654 -0.12614 0.00000 0.00002 0.28406 173 3PY 0.03079 -0.04593 -0.00002 0.00000 0.09867 174 3PZ -0.00001 0.00000 -0.01689 0.06581 -0.00001 175 4XX 0.15278 -0.07017 -0.00002 0.00000 0.00535 176 4YY -0.04527 0.01257 0.00001 0.00000 0.03088 177 4ZZ -0.05490 0.03140 0.00001 -0.00001 0.01447 178 4XY 0.02290 -0.02045 -0.00001 0.00000 0.00571 179 4XZ -0.00001 0.00000 0.00893 -0.00180 0.00000 180 4YZ 0.00000 0.00000 0.00950 0.00344 -0.00001 181 13 H 1S 0.06909 0.09483 0.00001 -0.00001 -0.07254 182 2S -0.07315 -0.05847 0.00001 -0.00007 -0.12865 183 14 H 1S -0.03396 0.03123 0.00004 -0.00006 -0.25417 184 2S -0.03161 -0.05214 -0.00004 0.00001 -0.13639 185 15 H 1S -0.04524 0.07951 -0.00001 0.00000 -0.21603 186 2S 0.20010 -0.15412 0.00004 0.00003 0.16761 187 16 H 1S -0.06715 0.02536 -0.00001 0.00000 -0.20298 188 2S 0.11204 -0.05512 -0.00008 0.00007 0.23878 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.74886 0.76276 0.77876 0.78886 0.79640 1 1 N 1S 0.00001 -0.00150 0.00000 0.01141 0.00359 2 2S 0.00002 -0.00045 0.00004 -0.00355 -0.10790 3 2PX 0.00006 -0.28144 -0.00006 0.04907 0.10626 4 2PY -0.00013 -0.16159 -0.00002 -0.16406 0.11938 5 2PZ 0.21282 -0.00004 -0.80663 0.00035 -0.00016 6 3S -0.00012 0.15945 -0.00027 -0.76834 -0.13565 7 3PX -0.00014 0.95660 0.00002 -0.49836 -0.29758 8 3PY 0.00036 0.44562 -0.00013 0.35810 0.10484 9 3PZ -0.31785 0.00008 1.39700 -0.00071 0.00029 10 4XX -0.00002 0.00151 -0.00003 -0.05746 -0.00741 11 4YY 0.00003 -0.02355 0.00003 0.05565 -0.02977 12 4ZZ -0.00001 0.00132 0.00001 -0.01450 -0.00173 13 4XY -0.00002 -0.05939 -0.00001 -0.02374 -0.00014 14 4XZ 0.03883 0.00000 -0.00458 -0.00002 0.00001 15 4YZ -0.00710 0.00001 0.04237 -0.00001 0.00000 16 2 C 1S 0.00000 0.02613 0.00001 0.01187 -0.03003 17 2S 0.00000 -0.32983 0.00014 0.30189 -0.43928 18 2PX -0.00019 -0.28829 -0.00023 -0.26678 0.26060 19 2PY 0.00009 -0.02721 -0.00002 0.05900 0.04898 20 2PZ 0.12551 -0.00003 0.19196 -0.00009 0.00002 21 3S 0.00042 2.84772 -0.00001 -0.07756 -0.35446 22 3PX -0.00017 0.23912 -0.00049 -0.43671 0.56578 23 3PY -0.00029 -0.32820 -0.00003 -0.23083 0.29832 24 3PZ -0.46098 -0.00001 -0.83112 0.00052 -0.00018 25 4XX 0.00003 0.11327 0.00007 0.09706 -0.15311 26 4YY -0.00001 0.02548 -0.00002 -0.00407 -0.03562 27 4ZZ 0.00001 -0.03405 0.00001 -0.00379 0.02129 28 4XY 0.00002 -0.00158 0.00001 0.02238 -0.01311 29 4XZ -0.01206 -0.00002 -0.04688 0.00002 0.00001 30 4YZ -0.02658 0.00000 0.00598 0.00000 0.00000 31 3 N 1S -0.00001 0.00245 -0.00001 -0.01421 -0.01153 32 2S 0.00004 -0.01759 0.00006 0.11128 -0.08625 33 2PX -0.00009 -0.38013 0.00002 -0.01195 0.08878 34 2PY -0.00009 0.24162 0.00002 -0.03272 -0.16668 35 2PZ -0.78540 0.00004 -0.32341 0.00035 -0.00005 36 3S 0.00041 0.02093 0.00033 1.06232 0.53103 37 3PX 0.00052 1.57028 0.00009 0.55817 -0.24677 38 3PY 0.00048 -0.76018 0.00033 0.75559 0.34520 39 3PZ 1.30828 -0.00007 0.56854 -0.00057 0.00013 40 4XX 0.00001 0.00181 -0.00003 0.00506 0.01735 41 4YY 0.00001 0.00018 0.00004 0.05336 -0.07761 42 4ZZ 0.00002 -0.01666 0.00001 -0.00980 0.00988 43 4XY 0.00003 0.04067 0.00001 0.02389 -0.02586 44 4XZ -0.02247 0.00001 0.03544 -0.00002 0.00002 45 4YZ -0.03722 -0.00001 -0.02086 0.00001 0.00001 46 4 C 1S -0.00001 -0.00607 0.00000 0.00936 0.01679 47 2S -0.00010 0.41084 -0.00017 -0.05845 -0.08519 48 2PX -0.00003 0.09678 0.00011 0.03345 -0.07247 49 2PY 0.00001 -0.16671 0.00003 -0.00539 -0.16540 50 2PZ 0.32208 -0.00002 -0.03612 -0.00001 0.00001 51 3S -0.00107 -2.07705 0.00060 -0.06891 0.55556 52 3PX 0.00111 -0.35949 0.00101 2.99325 1.31801 53 3PY -0.00050 1.72465 -0.00047 -0.88074 -0.28913 54 3PZ -1.00522 0.00009 0.12761 0.00014 0.00002 55 4XX -0.00004 -0.02809 0.00001 0.03398 0.04427 56 4YY -0.00004 0.01905 -0.00001 -0.01264 0.01611 57 4ZZ 0.00002 0.00335 0.00000 -0.00384 -0.02287 58 4XY -0.00001 -0.00969 -0.00003 -0.05034 0.00163 59 4XZ 0.02789 -0.00001 -0.02536 0.00002 -0.00001 60 4YZ -0.01086 0.00000 -0.02263 0.00002 -0.00001 61 5 C 1S 0.00000 -0.00065 0.00000 0.00534 0.00214 62 2S 0.00000 0.32693 -0.00007 0.14794 0.33534 63 2PX 0.00013 -0.02232 0.00017 0.29198 0.03859 64 2PY 0.00016 0.03014 -0.00003 0.04534 -0.11581 65 2PZ -0.27814 0.00005 0.28599 -0.00019 0.00005 66 3S 0.00045 -1.93302 -0.00010 -0.02781 -0.08211 67 3PX -0.00075 0.58233 -0.00106 -2.83200 -0.36097 68 3PY -0.00127 -0.17420 -0.00030 -1.40061 -0.30480 69 3PZ 0.74522 -0.00010 -0.84297 0.00047 -0.00019 70 4XX 0.00002 -0.00514 -0.00003 0.02783 0.06332 71 4YY 0.00000 0.03457 -0.00002 -0.00236 -0.00134 72 4ZZ 0.00000 -0.00433 0.00002 0.00618 -0.00464 73 4XY 0.00000 0.04668 0.00001 0.02722 0.02266 74 4XZ -0.03748 0.00000 -0.00438 0.00002 -0.00001 75 4YZ 0.01377 0.00000 0.01414 -0.00001 0.00001 76 6 C 1S 0.00001 -0.01050 0.00001 0.02220 0.01532 77 2S 0.00010 0.25903 -0.00013 0.04287 0.63751 78 2PX 0.00010 0.10101 0.00003 0.06773 0.07351 79 2PY 0.00008 0.00320 -0.00011 -0.16096 -0.01482 80 2PZ -0.03815 -0.00002 0.04045 0.00004 -0.00001 81 3S 0.00072 -1.01505 0.00110 2.32545 -1.16971 82 3PX -0.00081 -0.89093 -0.00021 -1.00538 -0.94435 83 3PY 0.00047 0.07938 -0.00023 -0.16065 0.80582 84 3PZ -0.02046 0.00006 0.08500 -0.00020 0.00006 85 4XX 0.00002 0.01208 0.00002 0.06207 0.02792 86 4YY 0.00005 -0.02289 0.00002 0.07723 0.07892 87 4ZZ -0.00002 0.00599 -0.00002 -0.04509 -0.00970 88 4XY 0.00002 0.04017 0.00000 0.01515 0.03469 89 4XZ -0.01670 0.00000 0.00964 0.00000 0.00000 90 4YZ 0.00815 0.00000 0.02027 -0.00001 0.00000 91 7 N 1S -0.00001 0.00167 0.00000 -0.00659 -0.01092 92 2S 0.00008 -0.04718 0.00003 0.11112 0.14862 93 2PX -0.00002 0.10614 -0.00006 -0.06073 0.17495 94 2PY 0.00002 -0.33659 0.00010 0.16636 -0.08601 95 2PZ 0.25468 0.00002 -0.25730 0.00001 -0.00001 96 3S 0.00025 -0.00288 -0.00026 -0.33818 0.08356 97 3PX -0.00021 -0.36798 0.00032 0.33650 -0.80494 98 3PY 0.00004 1.29297 -0.00018 -0.15979 0.66573 99 3PZ -0.40408 -0.00002 0.33088 0.00005 -0.00002 100 4XX 0.00003 0.00166 -0.00001 -0.01204 0.04648 101 4YY 0.00002 -0.05611 0.00001 0.01953 0.00430 102 4ZZ -0.00001 0.00849 0.00002 0.03882 0.00868 103 4XY -0.00001 -0.00627 -0.00003 -0.07558 -0.05053 104 4XZ 0.00387 0.00000 0.03137 -0.00001 0.00001 105 4YZ -0.00908 0.00000 0.02855 -0.00002 0.00000 106 8 C 1S 0.00000 0.02301 -0.00001 -0.02458 0.00040 107 2S 0.00007 -0.54839 -0.00010 -0.31570 -0.34642 108 2PX 0.00003 0.18080 -0.00019 -0.31337 0.05794 109 2PY -0.00005 -0.04434 0.00008 0.11565 -0.06548 110 2PZ -0.17988 0.00004 -0.02827 0.00006 -0.00001 111 3S -0.00013 3.42695 -0.00065 -0.71564 1.37925 112 3PX 0.00008 -0.81287 -0.00024 -0.64832 -0.32350 113 3PY 0.00009 -0.09603 0.00033 0.60600 0.46744 114 3PZ 0.41100 -0.00008 -0.03311 -0.00009 0.00005 115 4XX 0.00000 0.06017 -0.00006 -0.12988 -0.00002 116 4YY 0.00000 0.03940 -0.00002 -0.04553 -0.00956 117 4ZZ 0.00000 -0.03655 0.00001 0.02928 -0.00398 118 4XY 0.00000 -0.00808 0.00003 0.07048 -0.01007 119 4XZ -0.00824 0.00000 0.01477 0.00000 0.00000 120 4YZ -0.00053 0.00000 -0.00560 0.00001 0.00000 121 9 N 1S 0.00000 0.01091 0.00001 0.02551 0.02660 122 2S -0.00005 -0.05036 -0.00008 -0.20230 -0.19926 123 2PX 0.00000 0.38563 -0.00011 -0.20609 -0.06156 124 2PY 0.00003 0.20283 0.00007 0.23121 0.44436 125 2PZ 0.13575 -0.00008 0.04584 0.00001 0.00007 126 3S -0.00030 0.11433 -0.00052 -1.32293 -0.69015 127 3PX 0.00020 -1.84929 0.00076 1.32920 0.42765 128 3PY -0.00017 -0.65975 -0.00047 -1.26629 -1.17393 129 3PZ -0.04084 0.00009 -0.05952 -0.00006 -0.00010 130 4XX -0.00001 -0.01387 -0.00001 -0.04008 -0.11281 131 4YY -0.00001 0.01633 -0.00004 -0.06977 0.03322 132 4ZZ 0.00000 -0.02181 0.00001 0.01549 -0.02329 133 4XY 0.00001 -0.06713 0.00001 0.01043 -0.01345 134 4XZ 0.00422 0.00001 -0.01052 0.00000 0.00000 135 4YZ -0.01047 0.00000 -0.02869 0.00003 0.00000 136 10 O 1S 0.00001 -0.00119 0.00000 0.00225 0.01262 137 2S -0.00006 -0.06992 0.00004 0.00928 -0.21426 138 2PX -0.00001 -0.00952 0.00002 0.00277 0.00376 139 2PY -0.00007 0.08456 -0.00005 -0.12548 -0.09475 140 2PZ -0.04446 -0.00001 -0.07941 0.00010 -0.00004 141 3S -0.00039 0.31033 -0.00009 -0.33402 0.06454 142 3PX 0.00012 0.07991 0.00002 0.14251 0.15203 143 3PY 0.00033 -0.13957 0.00001 0.25716 0.29482 144 3PZ 0.04052 0.00000 0.05135 -0.00005 0.00002 145 4XX -0.00002 -0.00929 0.00001 0.00427 -0.05325 146 4YY -0.00003 0.01249 -0.00002 -0.05987 -0.06833 147 4ZZ -0.00001 -0.04590 0.00002 0.01555 -0.08298 148 4XY -0.00001 -0.03390 0.00000 -0.00704 -0.01388 149 4XZ -0.02196 0.00000 0.01705 0.00000 0.00000 150 4YZ 0.00140 0.00000 -0.00736 0.00000 0.00000 151 11 O 1S 0.00000 0.00900 -0.00002 -0.03302 0.00193 152 2S -0.00001 0.12852 0.00009 0.24915 0.07921 153 2PX 0.00000 -0.10373 0.00011 0.25440 -0.01032 154 2PY -0.00003 0.07779 -0.00007 -0.17234 -0.01555 155 2PZ -0.12536 0.00003 -0.06153 0.00007 -0.00003 156 3S 0.00000 -0.67930 0.00039 0.57207 -0.18766 157 3PX 0.00003 0.41490 -0.00045 -0.86121 0.08098 158 3PY 0.00000 -0.16282 0.00023 0.48903 -0.00827 159 3PZ 0.03948 -0.00002 0.06399 -0.00004 0.00002 160 4XX 0.00001 -0.00931 0.00004 0.11824 0.03515 161 4YY 0.00000 0.00415 0.00004 0.09302 -0.00800 162 4ZZ -0.00001 0.08287 0.00001 0.05590 0.04533 163 4XY 0.00000 0.00287 0.00001 0.01309 0.01699 164 4XZ 0.00564 0.00000 0.00331 0.00000 0.00000 165 4YZ -0.01146 0.00000 0.00873 0.00000 0.00000 166 12 O 1S 0.00002 0.02563 0.00002 0.02444 -0.03088 167 2S -0.00007 -0.02107 -0.00017 -0.20699 0.23352 168 2PX 0.00005 0.20665 0.00012 0.12311 -0.21971 169 2PY 0.00002 0.00968 0.00002 0.04105 -0.02868 170 2PZ 0.06779 -0.00004 0.13828 -0.00009 0.00005 171 3S -0.00024 -0.76389 -0.00022 -0.18063 0.37315 172 3PX -0.00031 -0.75451 -0.00048 -0.56557 0.82424 173 3PY 0.00001 -0.02159 -0.00006 -0.06246 0.03728 174 3PZ 0.03325 0.00006 0.03539 0.00000 -0.00004 175 4XX -0.00002 -0.05693 -0.00005 -0.06154 0.08849 176 4YY -0.00002 -0.03153 -0.00005 -0.06574 0.08298 177 4ZZ -0.00001 0.04292 -0.00004 -0.05677 0.05985 178 4XY 0.00001 0.00474 0.00000 0.01128 0.00485 179 4XZ 0.01187 0.00000 0.01156 -0.00001 0.00000 180 4YZ -0.03175 0.00000 0.01713 0.00000 0.00000 181 13 H 1S 0.00002 0.16582 -0.00007 -0.02548 0.42770 182 2S -0.00010 -0.42251 -0.00019 -0.65672 -1.04974 183 14 H 1S 0.00001 0.05740 -0.00014 -0.29950 -0.07511 184 2S 0.00011 -0.12232 0.00007 0.30747 0.35009 185 15 H 1S 0.00015 0.11517 0.00017 0.27962 -0.11963 186 2S -0.00027 -0.12054 -0.00016 -0.46972 -0.09064 187 16 H 1S 0.00011 0.14981 0.00014 0.12114 -0.24469 188 2S 0.00006 -0.25412 -0.00003 0.27472 0.36415 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.81379 0.82445 0.85487 0.85954 0.86888 1 1 N 1S 0.02383 -0.01720 -0.01435 -0.00589 0.00000 2 2S -0.12690 0.11253 0.19543 0.01774 -0.00002 3 2PX 0.22794 -0.06442 -0.29955 0.02137 0.00019 4 2PY -0.34837 0.32093 0.44108 0.03205 -0.00035 5 2PZ -0.00011 0.00012 0.00007 -0.00002 -0.04858 6 3S -0.68733 0.27192 0.49477 -0.83300 0.00000 7 3PX -0.96608 -0.20265 1.14568 -0.59487 0.00000 8 3PY 0.80215 -1.10548 -1.08987 0.11559 0.00067 9 3PZ 0.00012 -0.00020 -0.00003 0.00000 0.28532 10 4XX -0.10233 0.03213 0.05140 -0.02451 0.00000 11 4YY 0.05576 0.00748 0.02450 -0.04800 0.00002 12 4ZZ -0.02157 0.01610 0.04262 0.05223 -0.00004 13 4XY -0.02306 0.04816 0.00906 0.05426 -0.00003 14 4XZ -0.00002 0.00000 -0.00001 0.00001 -0.03815 15 4YZ 0.00002 -0.00002 -0.00001 0.00000 -0.01449 16 2 C 1S 0.00821 0.01159 0.00918 -0.00205 0.00001 17 2S 0.31570 0.41091 0.41340 -0.22332 -0.00001 18 2PX -0.07777 -0.01796 -0.10809 0.00443 0.00006 19 2PY -0.01156 0.08130 -0.11157 0.11382 -0.00009 20 2PZ 0.00001 0.00000 0.00003 0.00001 -0.00819 21 3S -0.67595 -1.12864 -0.97648 1.03336 0.00023 22 3PX -0.36299 -0.54329 -0.68157 0.31742 0.00016 23 3PY 0.11727 -0.68265 0.63987 -1.09289 0.00055 24 3PZ 0.00003 0.00010 0.00003 -0.00007 0.05677 25 4XX 0.03930 0.07293 0.03479 -0.02032 0.00002 26 4YY 0.01411 0.00323 0.00716 0.00941 0.00002 27 4ZZ -0.00317 -0.01330 0.00213 0.00104 -0.00002 28 4XY 0.04916 -0.05481 0.02026 -0.03361 0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00237 30 4YZ -0.00001 0.00001 0.00001 -0.00001 0.05226 31 3 N 1S -0.02552 0.01599 -0.00973 -0.00210 0.00001 32 2S 0.19356 -0.14614 0.07900 0.04518 -0.00017 33 2PX -0.14324 0.14265 -0.14441 -0.34298 0.00007 34 2PY -0.44378 0.42854 -0.47806 -0.05811 0.00026 35 2PZ 0.00017 -0.00004 0.00009 0.00001 0.12265 36 3S 0.92219 0.15334 -0.47865 0.73702 0.00005 37 3PX 0.59805 -0.36230 -0.36607 1.77227 -0.00058 38 3PY 1.37701 -0.68046 0.87529 0.10988 -0.00058 39 3PZ -0.00023 0.00005 -0.00022 0.00007 -0.46126 40 4XX 0.09953 -0.08688 -0.01409 0.05711 -0.00004 41 4YY -0.01425 0.06714 -0.02472 -0.00780 -0.00002 42 4ZZ 0.02058 -0.05072 0.07718 -0.00650 -0.00004 43 4XY -0.01443 -0.00663 -0.06249 0.03794 -0.00001 44 4XZ 0.00001 -0.00002 0.00001 0.00001 0.04730 45 4YZ 0.00003 -0.00003 0.00001 0.00001 0.00923 46 4 C 1S -0.01430 0.00504 -0.01406 0.00267 0.00001 47 2S -0.05467 -0.50474 -0.49286 0.65526 0.00005 48 2PX -0.15217 0.04244 0.08559 -0.19448 -0.00004 49 2PY 0.01709 0.06785 -0.16682 0.30665 0.00013 50 2PZ 0.00000 -0.00001 -0.00010 0.00006 -0.32764 51 3S -1.05803 1.86891 2.53109 -2.94338 0.00018 52 3PX 2.19197 0.06380 -1.02382 2.62282 -0.00077 53 3PY -0.43718 -0.14954 0.41342 -0.55846 -0.00033 54 3PZ 0.00014 0.00001 0.00037 -0.00011 1.32441 55 4XX -0.05598 0.05942 -0.05132 0.01377 0.00005 56 4YY -0.03243 -0.03786 -0.00009 -0.01940 0.00000 57 4ZZ 0.02851 -0.01934 0.01185 0.01866 -0.00002 58 4XY 0.00839 -0.01106 -0.06910 -0.03724 0.00002 59 4XZ -0.00001 0.00003 -0.00001 -0.00001 -0.01244 60 4YZ 0.00000 0.00000 -0.00002 0.00000 -0.00920 61 5 C 1S 0.00501 -0.01806 -0.01255 0.00366 0.00000 62 2S -0.40526 -0.27341 0.05838 -0.10928 0.00006 63 2PX 0.16143 -0.05026 -0.02021 0.15191 0.00006 64 2PY 0.01647 -0.14581 -0.10495 0.32692 0.00000 65 2PZ -0.00002 -0.00002 0.00009 -0.00005 0.33583 66 3S 1.63750 0.44816 -0.91668 1.15535 -0.00021 67 3PX -2.08311 0.03366 2.01538 -2.20618 0.00012 68 3PY -0.69343 0.68349 1.47379 -1.23776 -0.00031 69 3PZ -0.00006 0.00008 -0.00022 0.00010 -1.22756 70 4XX 0.03489 -0.04318 -0.05921 -0.05768 0.00000 71 4YY -0.02273 -0.04019 -0.02949 0.06146 0.00001 72 4ZZ -0.00933 0.01988 0.03459 -0.00551 0.00000 73 4XY 0.03309 0.00028 0.05755 -0.01685 -0.00002 74 4XZ 0.00002 0.00000 0.00000 -0.00001 0.00306 75 4YZ 0.00000 0.00000 0.00001 0.00000 0.00040 76 6 C 1S -0.00927 -0.01073 0.00979 0.00553 -0.00001 77 2S -0.06287 0.04338 0.30980 -0.53386 -0.00052 78 2PX -0.01159 -0.12205 -0.09840 -0.06605 0.00010 79 2PY -0.14475 -0.05532 0.09471 0.08059 -0.00001 80 2PZ 0.00003 0.00001 -0.00005 0.00004 -0.18366 81 3S 0.34229 -0.62406 -2.06621 4.03175 0.00124 82 3PX -0.54656 0.42202 0.95398 0.94081 -0.00004 83 3PY -0.20008 -0.17555 0.22526 -0.85052 -0.00018 84 3PZ -0.00004 -0.00005 0.00022 -0.00013 0.93758 85 4XX 0.00003 -0.00498 0.00747 -0.00523 -0.00002 86 4YY -0.07648 -0.05813 0.03029 0.05479 -0.00006 87 4ZZ 0.01285 0.02717 0.00373 -0.02005 0.00001 88 4XY 0.01393 -0.01016 0.00887 -0.02948 -0.00002 89 4XZ 0.00000 0.00000 -0.00001 0.00001 -0.00102 90 4YZ 0.00000 0.00000 -0.00001 0.00001 -0.02005 91 7 N 1S -0.00768 -0.00939 0.00960 0.01020 0.00000 92 2S 0.18429 0.20478 -0.14934 -0.11781 -0.00011 93 2PX 0.21056 0.17351 -0.15018 -0.40968 -0.00027 94 2PY -0.08094 0.10329 -0.15627 0.13991 -0.00006 95 2PZ -0.00003 -0.00001 0.00018 -0.00013 0.56438 96 3S 0.00107 -0.12931 -0.11299 -0.03026 0.00025 97 3PX -0.56580 -0.28578 0.13083 1.52466 0.00061 98 3PY 0.18536 -0.41637 0.48952 -1.56735 -0.00022 99 3PZ 0.00004 0.00002 -0.00035 0.00027 -1.17493 100 4XX 0.00704 -0.00009 0.00225 -0.01881 -0.00002 101 4YY 0.06379 0.06938 -0.03332 -0.01353 -0.00002 102 4ZZ 0.01241 0.02406 -0.02950 -0.02779 -0.00002 103 4XY -0.01920 -0.03739 0.04033 0.06404 0.00002 104 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.02037 105 4YZ 0.00000 0.00000 -0.00001 0.00001 -0.01746 106 8 C 1S 0.02788 0.01536 -0.00443 -0.00180 -0.00001 107 2S 0.45084 0.34428 -0.08942 0.26913 -0.00013 108 2PX 0.10372 -0.00255 -0.00177 -0.07335 -0.00004 109 2PY -0.09420 0.05369 -0.04135 0.11021 0.00007 110 2PZ 0.00001 0.00001 -0.00005 0.00004 -0.13172 111 3S 0.00431 -0.51893 -0.00430 -1.39960 -0.00008 112 3PX 0.43829 0.18409 0.28018 -0.23467 -0.00017 113 3PY -0.23183 -0.51019 0.78948 -1.34401 -0.00038 114 3PZ -0.00003 -0.00001 0.00030 -0.00021 0.86714 115 4XX 0.09987 0.09003 -0.01617 0.07109 -0.00001 116 4YY 0.05975 0.01418 0.00167 -0.05378 -0.00003 117 4ZZ -0.02230 -0.02261 0.00328 -0.00034 0.00000 118 4XY -0.05209 -0.02047 -0.03529 -0.00507 0.00000 119 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.02542 120 4YZ 0.00000 0.00000 0.00001 -0.00001 0.01806 121 9 N 1S 0.01303 0.01748 -0.00126 0.01640 0.00000 122 2S 0.01541 -0.20884 0.08828 -0.06449 -0.00006 123 2PX -0.02587 -0.02881 -0.20995 -0.06203 -0.00007 124 2PY 0.12446 0.41199 0.06991 0.36203 0.00022 125 2PZ 0.00002 0.00004 0.00019 -0.00008 0.48738 126 3S -0.78111 0.08382 0.29097 -0.67039 0.00035 127 3PX 0.21389 0.27436 0.79291 0.02942 -0.00007 128 3PY -0.33248 -0.74050 0.01483 -0.76444 -0.00011 129 3PZ -0.00004 -0.00007 -0.00041 0.00018 -1.17521 130 4XX -0.03401 -0.09411 0.01720 -0.01651 -0.00003 131 4YY 0.05938 0.04883 0.01954 0.07724 0.00002 132 4ZZ -0.00765 -0.05592 0.00929 -0.07549 -0.00003 133 4XY 0.01565 0.03236 -0.01350 0.01105 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00456 135 4YZ 0.00001 0.00002 0.00002 0.00000 0.03392 136 10 O 1S -0.00878 -0.00702 0.00067 0.00585 0.00000 137 2S 0.11076 0.09328 -0.12147 0.16440 0.00013 138 2PX -0.07625 -0.01698 0.02046 -0.04400 0.00004 139 2PY 0.15556 0.09048 -0.01818 -0.16476 0.00010 140 2PZ 0.00003 0.00001 -0.00005 0.00004 -0.26840 141 3S 0.03152 0.13049 0.39148 -0.68688 -0.00033 142 3PX 0.12939 -0.00656 -0.17649 -0.14608 -0.00003 143 3PY -0.38492 -0.26827 0.03403 0.45256 -0.00017 144 3PZ -0.00002 0.00000 0.00001 -0.00001 0.09447 145 4XX 0.04618 0.03092 -0.02633 0.00271 0.00004 146 4YY 0.05053 0.05056 -0.01469 -0.00483 0.00003 147 4ZZ 0.03226 0.01990 -0.06794 0.10002 0.00008 148 4XY 0.00101 0.02574 -0.00573 0.00520 -0.00001 149 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00533 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.01043 151 11 O 1S 0.01806 0.00610 0.00046 0.00034 0.00000 152 2S -0.17465 -0.17598 -0.02429 -0.17575 -0.00003 153 2PX -0.20111 -0.11698 0.03347 0.04014 0.00007 154 2PY 0.08905 0.06232 0.00352 0.03096 0.00000 155 2PZ 0.00002 0.00000 -0.00006 0.00004 -0.23653 156 3S -0.19989 0.10056 0.08415 0.34182 0.00009 157 3PX 0.58671 0.29896 -0.09381 0.00811 -0.00012 158 3PY -0.24465 -0.06174 -0.11621 0.13569 0.00010 159 3PZ -0.00002 -0.00001 0.00001 0.00000 0.07043 160 4XX -0.05901 -0.06216 0.00037 -0.07174 -0.00002 161 4YY -0.08293 -0.06501 -0.00821 -0.01195 0.00001 162 4ZZ -0.05575 -0.06158 -0.00396 -0.06365 0.00000 163 4XY 0.01497 0.02342 0.00979 0.00151 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00846 165 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00279 166 12 O 1S 0.00793 0.00689 0.00835 -0.00049 0.00000 167 2S -0.12846 -0.18270 -0.11876 0.12462 -0.00002 168 2PX 0.06167 0.08290 0.23126 -0.00408 -0.00006 169 2PY -0.02603 0.07552 -0.05670 0.09267 -0.00010 170 2PZ -0.00001 -0.00001 -0.00002 0.00000 0.00478 171 3S 0.06857 0.13071 -0.02676 -0.29401 0.00011 172 3PX -0.20963 -0.22410 -0.42831 -0.01561 0.00010 173 3PY -0.03676 0.01546 -0.08103 0.08018 0.00002 174 3PZ 0.00001 0.00000 0.00003 0.00002 -0.01696 175 4XX -0.03548 -0.05970 -0.02783 0.02265 -0.00001 176 4YY -0.03453 -0.04670 -0.05757 0.02615 0.00001 177 4ZZ -0.05165 -0.07209 -0.05792 0.05740 0.00000 178 4XY 0.01706 -0.00153 -0.01037 0.02427 -0.00001 179 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00324 180 4YZ 0.00000 0.00000 0.00001 -0.00001 0.02171 181 13 H 1S 0.23447 0.33386 0.12053 0.30031 0.00019 182 2S -0.39138 -0.90438 -0.03738 -0.93175 -0.00042 183 14 H 1S -0.12811 -0.19439 0.16952 0.31201 0.00020 184 2S 0.41576 0.52879 -0.56595 -0.57617 -0.00044 185 15 H 1S 0.32723 -0.20672 -0.32034 -0.10203 0.00028 186 2S -0.95496 0.77441 1.02474 0.20639 -0.00066 187 16 H 1S -0.29316 0.32906 -0.32340 -0.17515 0.00006 188 2S 1.11867 -0.88739 0.91201 0.33144 -0.00047 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.87505 0.89670 0.96062 0.97819 0.99442 1 1 N 1S -0.00281 0.00581 0.00085 0.01673 0.00889 2 2S -0.05311 0.17804 -0.03105 -0.32041 -0.01252 3 2PX 0.27898 -0.05841 -0.24744 -0.12665 -0.01559 4 2PY -0.11110 -0.34618 -0.02739 -0.41589 0.08927 5 2PZ 0.00004 0.00004 -0.00002 -0.00002 0.00001 6 3S 0.43525 0.54594 -0.46462 -0.26667 -0.92034 7 3PX -0.51275 1.72646 0.83525 -0.09337 -0.41298 8 3PY -0.03712 0.69596 0.24170 0.97883 -0.07555 9 3PZ -0.00017 -0.00014 0.00004 -0.00005 -0.00005 10 4XX -0.02607 0.09969 -0.00859 -0.07992 -0.01129 11 4YY 0.04386 0.05996 -0.03344 -0.04490 0.01955 12 4ZZ -0.04382 -0.05554 0.01961 -0.03317 -0.00843 13 4XY -0.01160 -0.06805 -0.04041 0.02708 -0.03599 14 4XZ 0.00000 0.00002 -0.00001 0.00003 0.00001 15 4YZ 0.00001 0.00002 0.00002 -0.00004 0.00001 16 2 C 1S 0.00219 0.00271 -0.02160 0.01862 -0.00343 17 2S 0.35450 -0.24021 -0.61431 0.14697 -0.02311 18 2PX 0.00204 0.07237 -0.03640 0.15953 -0.10421 19 2PY -0.02630 -0.19782 0.06364 -0.01721 0.02410 20 2PZ -0.00001 -0.00001 0.00003 -0.00005 0.00003 21 3S -1.81483 1.38982 2.18053 0.25212 -0.53443 22 3PX -0.45359 0.30864 0.60342 0.31338 -0.00012 23 3PY 0.41345 1.60496 0.12012 0.43134 0.23745 24 3PZ 0.00007 -0.00007 -0.00012 0.00013 -0.00006 25 4XX 0.00458 0.00069 -0.02485 0.05820 0.00815 26 4YY -0.01149 0.04398 -0.02853 0.06980 -0.05471 27 4ZZ 0.00478 -0.02178 0.01551 -0.05241 0.01710 28 4XY 0.01228 0.07923 -0.00872 0.03736 0.00802 29 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 30 4YZ -0.00002 -0.00004 0.00002 -0.00001 0.00000 31 3 N 1S -0.00500 0.00279 0.00094 0.00053 -0.01084 32 2S -0.10742 -0.30786 0.25672 -0.01811 -0.01195 33 2PX 0.31929 -0.09745 -0.02369 0.10853 0.17398 34 2PY 0.11454 0.10992 0.08938 0.19964 -0.07744 35 2PZ -0.00005 -0.00013 0.00003 0.00000 0.00006 36 3S 0.17451 -0.74614 0.23696 -0.19118 0.54893 37 3PX -1.30697 -1.02419 0.78071 -0.50450 -0.39937 38 3PY 0.05937 -0.57412 0.31151 -0.47193 0.53970 39 3PZ 0.00019 0.00032 -0.00003 -0.00002 -0.00008 40 4XX -0.05273 -0.09575 0.06068 -0.00406 -0.04625 41 4YY 0.00697 -0.11485 0.05945 -0.02517 0.01495 42 4ZZ -0.02409 0.02105 0.00945 -0.00608 0.00664 43 4XY -0.02845 -0.03549 0.05766 -0.03116 0.00666 44 4XZ -0.00004 -0.00002 0.00000 0.00000 0.00000 45 4YZ -0.00001 0.00001 -0.00005 0.00004 -0.00003 46 4 C 1S -0.00353 -0.00232 0.01416 -0.00622 0.00067 47 2S -0.28722 -0.40420 -0.24290 -0.15086 0.02084 48 2PX 0.20715 -0.12664 -0.27759 0.00621 0.20711 49 2PY 0.01214 -0.00634 -0.17311 0.08956 0.01143 50 2PZ 0.00014 0.00016 -0.00002 0.00001 -0.00004 51 3S 1.33897 2.81925 0.87373 2.79936 1.96772 52 3PX -0.89252 -2.51879 3.30462 0.04016 1.63537 53 3PY -0.41123 0.26533 -0.75888 0.25978 -0.33604 54 3PZ -0.00062 -0.00081 0.00018 -0.00011 0.00013 55 4XX 0.02056 0.03217 0.00044 0.01386 0.02033 56 4YY -0.02838 0.02692 0.01665 0.04626 0.06753 57 4ZZ -0.00311 -0.03661 -0.01683 -0.03306 -0.03500 58 4XY 0.02747 -0.02093 -0.06700 -0.01171 -0.02546 59 4XZ 0.00002 -0.00001 0.00003 -0.00003 0.00001 60 4YZ 0.00001 0.00000 0.00000 0.00002 -0.00002 61 5 C 1S -0.00973 0.01045 -0.00108 0.00641 0.03661 62 2S -0.07563 0.49852 0.36689 0.01658 0.88931 63 2PX 0.18479 -0.16206 -0.11538 -0.11002 0.25740 64 2PY -0.10044 -0.12222 -0.13086 -0.29021 -0.04805 65 2PZ -0.00016 -0.00015 0.00001 -0.00001 -0.00003 66 3S 0.29729 -2.34783 -0.21655 -0.14166 -2.51075 67 3PX -0.07745 3.25965 -0.17156 -0.61742 -2.80980 68 3PY -0.00110 1.07778 -0.38793 1.96316 0.24049 69 3PZ 0.00059 0.00070 -0.00006 0.00004 0.00002 70 4XX 0.01204 0.00517 0.01831 0.01770 0.05227 71 4YY -0.02913 0.01658 0.02067 -0.00921 0.05010 72 4ZZ 0.00582 0.00330 -0.00210 -0.01609 -0.01833 73 4XY -0.00432 0.00509 0.07554 0.02460 0.01111 74 4XZ 0.00001 0.00001 0.00001 -0.00004 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00002 76 6 C 1S -0.00269 -0.01187 -0.00294 0.01635 -0.00600 77 2S -0.16771 -0.40465 0.21685 0.54270 -0.28700 78 2PX 0.05621 0.10235 -0.21897 -0.30981 0.04956 79 2PY -0.16695 0.21228 -0.14649 0.04445 -0.08399 80 2PZ 0.00008 0.00005 -0.00001 0.00001 0.00002 81 3S -0.06889 -0.93073 -0.32921 -0.68315 3.34881 82 3PX -0.40554 0.59827 0.15270 1.65043 0.14160 83 3PY 0.16037 0.27901 0.50494 -1.13301 -1.37413 84 3PZ -0.00042 -0.00038 0.00007 -0.00008 -0.00003 85 4XX -0.02080 -0.00986 0.06840 -0.02427 0.04078 86 4YY 0.00648 -0.11992 -0.03752 0.16158 0.03966 87 4ZZ -0.00393 0.02297 -0.01595 -0.03844 -0.03561 88 4XY -0.00466 -0.00287 -0.01522 -0.03956 0.10257 89 4XZ 0.00000 -0.00001 0.00000 0.00002 -0.00001 90 4YZ 0.00001 0.00000 0.00000 0.00001 0.00000 91 7 N 1S 0.01791 -0.01423 0.00896 0.00742 -0.00152 92 2S -0.15422 -0.21096 -0.07842 -0.23059 -0.21087 93 2PX -0.51704 -0.03370 -0.22388 0.01162 -0.04100 94 2PY -0.46557 0.12663 -0.11719 -0.00570 0.15382 95 2PZ -0.00024 -0.00022 0.00003 -0.00003 -0.00001 96 3S -0.11181 0.74226 0.34019 -0.50501 -0.71272 97 3PX 0.51024 0.11698 0.25763 0.47098 0.86342 98 3PY 1.43305 -0.67118 0.29047 -0.19991 -0.55176 99 3PZ 0.00050 0.00046 -0.00008 0.00010 0.00005 100 4XX 0.03508 -0.06501 0.03973 -0.04058 -0.13448 101 4YY -0.05220 -0.01738 0.05249 -0.06730 -0.07955 102 4ZZ -0.06252 -0.01962 -0.09195 -0.01461 0.06413 103 4XY 0.06981 0.00194 0.03240 0.03467 -0.00357 104 4XZ 0.00001 0.00000 0.00000 0.00001 0.00002 105 4YZ 0.00000 0.00001 -0.00001 0.00002 -0.00001 106 8 C 1S 0.00110 -0.01272 0.01866 0.00444 0.02007 107 2S -0.33664 0.07358 0.44709 0.17027 0.24259 108 2PX -0.11015 0.05347 -0.07755 -0.05032 0.04332 109 2PY -0.02967 0.05906 -0.10407 0.00885 -0.00497 110 2PZ 0.00005 0.00004 0.00000 0.00001 0.00003 111 3S 1.86496 -1.61237 -2.26915 -0.84639 -0.90241 112 3PX -0.02784 0.24902 0.91256 0.12474 -0.76605 113 3PY 0.95808 -0.23894 1.09833 0.48781 0.50550 114 3PZ -0.00035 -0.00037 0.00007 -0.00011 -0.00009 115 4XX 0.01498 -0.01985 -0.02834 0.04044 0.09288 116 4YY 0.03900 -0.05641 0.07660 -0.01414 -0.02688 117 4ZZ -0.02210 0.01411 -0.02428 -0.01101 -0.02216 118 4XY -0.05398 0.00126 -0.07602 -0.01337 -0.06921 119 4XZ 0.00001 0.00001 0.00000 0.00000 0.00001 120 4YZ -0.00001 -0.00002 0.00002 -0.00001 0.00002 121 9 N 1S 0.00094 -0.01696 -0.00448 0.00335 0.01702 122 2S -0.00275 -0.05912 -0.35878 0.07406 -0.14231 123 2PX 0.07222 -0.32816 -0.23147 -0.13712 -0.01361 124 2PY 0.19832 0.24056 -0.11172 0.00003 -0.03278 125 2PZ -0.00019 -0.00021 0.00005 -0.00005 0.00003 126 3S -0.01984 1.38786 -0.18981 -0.22706 -1.08471 127 3PX 0.01542 0.66459 2.25637 0.83820 1.04989 128 3PY -0.28621 0.20368 -0.30187 -0.12603 -0.74370 129 3PZ 0.00049 0.00057 -0.00016 0.00013 -0.00008 130 4XX -0.02183 -0.03081 -0.07667 0.01327 -0.02690 131 4YY -0.02007 0.04701 -0.12387 0.00712 -0.08375 132 4ZZ 0.01241 -0.05578 0.01106 0.00283 0.03560 133 4XY -0.01302 0.01048 0.05592 0.02026 0.00863 134 4XZ 0.00000 0.00001 -0.00002 0.00002 -0.00002 135 4YZ -0.00001 -0.00002 0.00002 -0.00002 -0.00001 136 10 O 1S -0.00118 0.00418 0.00093 -0.01548 -0.00437 137 2S -0.05505 0.12711 -0.04533 -0.19033 0.04715 138 2PX 0.00860 0.13448 -0.12384 -0.24098 0.44467 139 2PY 0.05293 0.22585 0.23295 -0.37760 -0.14696 140 2PZ 0.00013 0.00017 0.00004 -0.00015 -0.00003 141 3S 0.05391 -0.24663 -0.05947 1.00775 0.00098 142 3PX 0.04534 -0.21616 0.10255 0.02957 -0.65606 143 3PY -0.15286 -0.31902 -0.34857 0.50669 0.25411 144 3PZ -0.00006 -0.00010 -0.00006 0.00019 0.00004 145 4XX 0.00809 0.03921 0.01412 -0.07610 -0.00798 146 4YY -0.04488 0.09898 -0.00099 -0.07511 -0.04005 147 4ZZ 0.00847 0.05021 -0.00878 -0.14631 0.03876 148 4XY -0.02392 -0.00256 0.00435 0.03487 -0.05841 149 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S -0.00022 -0.00202 -0.00612 -0.00743 -0.01581 152 2S -0.00042 -0.10829 -0.20468 -0.11362 -0.08964 153 2PX -0.09265 0.16465 -0.16119 -0.04132 -0.31173 154 2PY -0.00900 0.03455 -0.25416 0.17007 0.27039 155 2PZ 0.00011 0.00011 -0.00002 -0.00006 -0.00015 156 3S -0.14922 0.36002 0.67488 0.46075 0.84900 157 3PX 0.10967 -0.28690 0.03223 -0.06023 0.32540 158 3PY -0.14750 0.03774 0.20410 -0.26482 -0.34024 159 3PZ -0.00004 -0.00004 0.00000 0.00010 0.00020 160 4XX -0.04582 -0.00138 -0.00581 -0.05047 -0.05603 161 4YY -0.02312 -0.00008 -0.05594 -0.01609 -0.01980 162 4ZZ 0.03963 -0.05232 -0.12545 -0.06610 -0.11635 163 4XY 0.02373 -0.00067 0.04352 0.00422 0.00568 164 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00001 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 166 12 O 1S -0.00040 -0.00131 0.00200 -0.01046 0.00069 167 2S -0.13080 0.04928 0.11584 -0.11037 -0.00618 168 2PX -0.08964 0.02718 -0.01180 0.11937 0.02982 169 2PY -0.04591 -0.27677 0.12166 -0.00218 0.05382 170 2PZ 0.00001 0.00000 -0.00013 0.00017 -0.00018 171 3S 0.38240 -0.11015 -0.34493 0.39654 0.10147 172 3PX 0.17109 -0.01777 -0.02762 -0.07589 -0.04790 173 3PY -0.02034 0.06583 -0.16468 -0.03996 -0.11268 174 3PZ -0.00002 0.00001 0.00016 -0.00023 0.00023 175 4XX -0.00531 -0.00746 0.00208 -0.07854 0.01407 176 4YY -0.01119 0.00372 0.00765 -0.02501 -0.00111 177 4ZZ -0.07268 0.03797 0.09638 -0.05010 -0.01720 178 4XY -0.00657 -0.04438 0.00908 -0.01934 0.00491 179 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00001 180 4YZ -0.00001 -0.00001 0.00001 0.00000 0.00000 181 13 H 1S 0.12651 0.21537 -0.14900 -0.00824 -0.16183 182 2S -0.19122 -0.33784 -0.07867 -0.00407 -0.19473 183 14 H 1S 0.52622 -0.02294 0.07932 0.00919 -0.14314 184 2S -1.31758 0.02453 -0.65200 -0.35726 0.03670 185 15 H 1S 0.17691 0.21485 0.03455 0.01500 0.03379 186 2S -0.41627 -0.35557 0.11059 -0.74090 -0.08193 187 16 H 1S 0.13132 -0.05381 0.20202 0.00654 0.08122 188 2S -0.35065 -0.24976 0.17509 -0.29056 0.11932 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.01551 1.01994 1.03616 1.04722 1.07246 1 1 N 1S 0.00000 0.00000 0.00000 0.00801 0.00067 2 2S -0.00002 -0.00014 0.00005 0.08202 0.16093 3 2PX -0.00006 -0.00010 0.00006 -0.26513 -0.26137 4 2PY -0.00004 -0.00007 -0.00001 0.02803 -0.00139 5 2PZ -0.01434 -0.11346 -0.00023 0.00004 0.00006 6 3S 0.00037 0.00032 0.00006 -0.28715 -0.07753 7 3PX 0.00041 0.00022 -0.00017 0.92106 1.19683 8 3PY -0.00002 -0.00018 -0.00004 0.19443 -0.04019 9 3PZ 0.08077 0.43730 -0.01842 -0.00014 -0.00018 10 4XX 0.00000 -0.00005 0.00001 0.00676 0.02035 11 4YY 0.00001 -0.00001 0.00002 0.02925 0.05384 12 4ZZ 0.00000 0.00000 0.00000 0.01511 0.01249 13 4XY 0.00001 0.00001 0.00000 0.03105 -0.01801 14 4XZ 0.00945 -0.04197 0.06426 -0.00001 -0.00005 15 4YZ 0.03576 0.07476 0.00583 -0.00001 0.00002 16 2 C 1S 0.00000 0.00000 0.00000 -0.00125 -0.01738 17 2S -0.00004 -0.00006 0.00000 -0.05583 -0.24744 18 2PX -0.00001 -0.00003 0.00001 -0.11397 -0.09450 19 2PY -0.00001 -0.00001 0.00001 0.08641 0.03061 20 2PZ 0.09794 0.13486 0.13094 -0.00003 -0.00004 21 3S -0.00001 -0.00044 0.00002 0.02935 0.72220 22 3PX -0.00013 -0.00038 0.00007 -0.01119 -0.47178 23 3PY 0.00020 0.00020 -0.00022 0.44755 0.40841 24 3PZ -0.39820 -0.64653 -0.49975 0.00019 0.00029 25 4XX -0.00002 -0.00004 0.00001 -0.03413 -0.07302 26 4YY 0.00000 0.00000 0.00000 -0.01613 -0.00328 27 4ZZ 0.00001 0.00001 0.00000 0.02410 0.04024 28 4XY 0.00003 0.00002 0.00001 0.14554 0.04099 29 4XZ 0.00954 -0.01018 0.04007 -0.00001 -0.00004 30 4YZ 0.00246 0.03629 -0.03154 0.00000 0.00001 31 3 N 1S 0.00000 -0.00001 0.00000 -0.01237 -0.00086 32 2S 0.00001 0.00000 -0.00006 0.05760 0.46513 33 2PX 0.00005 0.00008 -0.00003 0.30963 0.12360 34 2PY -0.00004 -0.00003 0.00000 -0.14312 -0.11366 35 2PZ 0.01321 -0.09406 -0.00828 0.00003 0.00009 36 3S -0.00019 0.00009 -0.00007 -0.08691 -0.32323 37 3PX -0.00027 -0.00033 0.00010 -0.93754 -0.01624 38 3PY 0.00013 0.00041 -0.00009 0.50345 0.84601 39 3PZ 0.07032 0.23954 0.13436 -0.00008 -0.00019 40 4XX 0.00000 -0.00002 -0.00001 -0.00197 0.07830 41 4YY 0.00000 0.00001 -0.00002 -0.02941 0.11346 42 4ZZ 0.00001 0.00000 0.00001 0.03406 0.02140 43 4XY 0.00001 0.00000 0.00000 0.04401 0.04558 44 4XZ 0.01310 0.03676 -0.00765 0.00000 -0.00006 45 4YZ -0.03866 -0.07913 -0.00221 0.00000 -0.00007 46 4 C 1S 0.00000 0.00000 0.00000 0.01217 -0.00631 47 2S 0.00000 -0.00004 -0.00004 0.28362 -0.33781 48 2PX 0.00002 0.00010 -0.00003 0.16138 0.01742 49 2PY 0.00004 0.00012 -0.00001 0.03252 -0.04067 50 2PZ -0.05178 -0.02686 -0.02756 0.00002 0.00002 51 3S -0.00024 0.00056 0.00003 -0.83705 0.00967 52 3PX -0.00078 -0.00024 -0.00026 -0.71476 0.94405 53 3PY 0.00005 -0.00023 0.00026 -0.04808 -0.14991 54 3PZ -0.01865 0.27935 -0.15993 -0.00006 0.00001 55 4XX 0.00000 0.00000 -0.00001 0.02010 -0.01879 56 4YY -0.00001 0.00001 0.00000 0.02051 -0.05331 57 4ZZ 0.00000 0.00000 0.00000 -0.00829 0.02323 58 4XY 0.00002 0.00000 0.00001 0.05854 0.01031 59 4XZ 0.01068 0.03045 -0.00740 0.00000 0.00009 60 4YZ -0.06186 -0.05778 -0.01187 0.00001 0.00003 61 5 C 1S -0.00001 -0.00001 0.00000 -0.00226 -0.01073 62 2S -0.00026 -0.00022 -0.00007 0.09249 -0.16936 63 2PX -0.00009 0.00000 -0.00004 -0.01073 -0.04849 64 2PY -0.00002 -0.00011 -0.00002 -0.01228 0.07319 65 2PZ -0.07420 0.10194 -0.14577 -0.00001 -0.00003 66 3S 0.00041 0.00039 0.00022 -1.04801 -0.35219 67 3PX 0.00106 0.00026 0.00037 -0.00166 0.54206 68 3PY 0.00020 0.00076 0.00033 -0.38389 -0.88788 69 3PZ 0.14778 -0.52693 0.57652 0.00011 0.00023 70 4XX -0.00003 -0.00004 0.00001 -0.07087 -0.04939 71 4YY -0.00001 0.00000 -0.00001 0.02118 -0.02462 72 4ZZ 0.00001 0.00001 -0.00001 0.03041 0.03335 73 4XY 0.00000 0.00001 -0.00001 -0.01385 0.04167 74 4XZ 0.00549 0.05262 -0.05779 0.00000 0.00006 75 4YZ 0.03996 0.05977 0.02453 -0.00001 -0.00002 76 6 C 1S 0.00000 0.00001 0.00000 -0.01092 0.00408 77 2S 0.00006 0.00012 0.00002 -0.27648 0.15630 78 2PX -0.00001 -0.00004 0.00002 0.01007 -0.04916 79 2PY 0.00006 0.00004 0.00002 0.05479 -0.02979 80 2PZ -0.03663 -0.10705 0.24237 0.00001 0.00005 81 3S -0.00091 -0.00049 -0.00052 2.15114 -0.45406 82 3PX 0.00012 0.00060 0.00008 0.26325 -0.59891 83 3PY 0.00015 -0.00036 0.00013 -0.74690 0.43443 84 3PZ 0.00771 0.67622 -0.99729 -0.00004 -0.00027 85 4XX -0.00003 -0.00002 0.00000 -0.02078 0.02827 86 4YY 0.00001 0.00005 -0.00001 0.02079 -0.00720 87 4ZZ 0.00001 0.00000 0.00000 0.00911 -0.00650 88 4XY -0.00004 -0.00003 -0.00002 -0.05384 -0.01743 89 4XZ 0.00514 -0.04803 -0.02402 -0.00001 -0.00002 90 4YZ 0.01298 0.01039 -0.01043 -0.00001 -0.00003 91 7 N 1S 0.00000 0.00000 0.00000 0.01580 -0.00707 92 2S 0.00006 -0.00006 0.00004 0.26687 -0.06744 93 2PX 0.00003 0.00002 0.00000 -0.04698 -0.11654 94 2PY -0.00002 0.00002 -0.00001 0.13375 -0.06462 95 2PZ -0.10713 0.15141 -0.11497 0.00001 -0.00001 96 3S 0.00000 -0.00020 0.00005 -0.75317 0.22320 97 3PX -0.00014 0.00015 -0.00008 0.88109 -0.06811 98 3PY 0.00011 -0.00014 0.00001 -0.75810 0.54338 99 3PZ 0.34203 -0.53840 0.38556 -0.00002 0.00006 100 4XX 0.00003 -0.00001 0.00002 0.03558 -0.01644 101 4YY 0.00001 -0.00003 0.00002 0.04232 -0.02957 102 4ZZ 0.00000 0.00001 -0.00001 0.04393 0.00134 103 4XY 0.00000 0.00000 0.00000 -0.01143 -0.03700 104 4XZ 0.03250 -0.04194 0.06774 0.00000 0.00002 105 4YZ 0.02859 -0.05774 -0.01654 -0.00001 -0.00003 106 8 C 1S 0.00000 0.00000 0.00000 0.00288 0.01303 107 2S -0.00004 0.00000 -0.00002 0.00947 0.20380 108 2PX -0.00004 -0.00004 0.00000 -0.03265 -0.21866 109 2PY 0.00003 0.00002 0.00000 0.12503 -0.08331 110 2PZ 0.18739 -0.12850 -0.04408 -0.00002 0.00001 111 3S 0.00052 0.00009 0.00011 0.61695 0.25415 112 3PX 0.00005 -0.00006 0.00008 -1.06434 0.48263 113 3PY -0.00022 -0.00006 -0.00010 -1.36091 0.78635 114 3PZ -0.81768 0.73771 -0.01569 0.00008 -0.00002 115 4XX 0.00000 0.00004 -0.00001 0.01889 0.11024 116 4YY 0.00000 -0.00002 0.00000 0.02493 -0.01618 117 4ZZ 0.00000 0.00000 0.00000 -0.01087 -0.03607 118 4XY 0.00004 0.00003 0.00001 0.00062 0.10322 119 4XZ -0.00582 0.00937 0.03225 0.00001 0.00002 120 4YZ 0.02533 0.00846 0.04000 0.00000 0.00004 121 9 N 1S 0.00000 0.00001 0.00000 0.00311 0.01550 122 2S 0.00004 0.00005 0.00003 -0.26700 -0.05007 123 2PX 0.00010 0.00008 0.00000 0.28095 0.22340 124 2PY 0.00007 0.00003 0.00001 0.11292 0.11101 125 2PZ -0.04552 0.15692 -0.02942 0.00002 0.00001 126 3S 0.00023 -0.00022 0.00015 0.00801 -0.09542 127 3PX -0.00059 -0.00016 -0.00019 -1.38578 -0.25304 128 3PY 0.00000 -0.00010 0.00008 -0.40716 -0.75542 129 3PZ 0.25318 -0.48417 0.09637 -0.00005 -0.00004 130 4XX 0.00001 0.00002 0.00001 -0.05511 0.03586 131 4YY 0.00002 0.00001 0.00001 -0.08161 -0.01055 132 4ZZ -0.00002 0.00000 -0.00001 0.01076 -0.01782 133 4XY 0.00000 0.00001 0.00000 0.00119 0.06640 134 4XZ -0.04151 -0.02120 -0.01992 0.00000 -0.00004 135 4YZ -0.05381 0.05770 -0.00962 -0.00001 0.00003 136 10 O 1S 0.00000 -0.00001 0.00000 0.00189 0.00220 137 2S 0.00000 -0.00002 -0.00002 0.16661 0.00627 138 2PX -0.00015 -0.00011 -0.00005 -0.19822 -0.02684 139 2PY -0.00003 -0.00014 0.00002 -0.10444 0.05308 140 2PZ 0.23680 0.44921 -0.71070 -0.00006 -0.00017 141 3S 0.00009 0.00029 0.00005 -0.35362 -0.11391 142 3PX 0.00019 0.00006 0.00008 0.23040 0.12723 143 3PY 0.00003 0.00017 -0.00004 0.26810 -0.06911 144 3PZ -0.29080 -0.69953 1.09359 0.00008 0.00028 145 4XX 0.00000 -0.00001 0.00000 0.00210 0.01678 146 4YY 0.00001 0.00000 0.00000 0.03094 0.01146 147 4ZZ -0.00002 -0.00004 -0.00001 0.07196 -0.00945 148 4XY 0.00002 0.00002 0.00001 0.03503 0.00625 149 4XZ 0.00667 -0.01546 -0.00717 0.00000 -0.00001 150 4YZ -0.00760 -0.02069 0.03112 0.00000 0.00002 151 11 O 1S 0.00000 0.00000 0.00000 -0.00380 -0.00336 152 2S 0.00002 -0.00001 0.00000 0.02059 -0.06072 153 2PX 0.00007 0.00006 0.00004 -0.24795 0.29627 154 2PY 0.00000 0.00014 -0.00003 -0.25066 0.50942 155 2PZ -0.74765 0.46456 0.14043 0.00007 -0.00002 156 3S -0.00022 0.00004 -0.00010 0.03237 0.07983 157 3PX -0.00007 -0.00010 -0.00004 0.44379 -0.54439 158 3PY 0.00000 -0.00019 0.00003 0.58029 -0.87362 159 3PZ 1.10048 -0.73880 -0.16861 -0.00011 0.00003 160 4XX -0.00001 -0.00003 0.00000 -0.00386 -0.09298 161 4YY 0.00001 0.00001 0.00000 -0.02115 0.04805 162 4ZZ 0.00003 0.00000 0.00001 0.00906 -0.01420 163 4XY 0.00000 -0.00001 0.00000 0.01652 -0.03079 164 4XZ 0.02959 -0.01879 0.00623 0.00000 0.00001 165 4YZ -0.00927 0.01263 0.01840 0.00000 0.00001 166 12 O 1S 0.00000 0.00000 0.00000 0.00480 0.01613 167 2S 0.00001 -0.00001 -0.00001 0.06936 0.06005 168 2PX -0.00004 -0.00010 0.00001 0.06156 -0.22075 169 2PY -0.00009 -0.00004 -0.00008 -0.49085 -0.10202 170 2PZ -0.46934 -0.57116 -0.51671 0.00014 0.00021 171 3S -0.00006 -0.00007 0.00005 -0.15814 -0.59064 172 3PX 0.00006 0.00015 0.00000 -0.14407 0.16484 173 3PY 0.00010 0.00003 0.00015 0.63681 0.07043 174 3PZ 0.66012 0.83682 0.76137 -0.00022 -0.00034 175 4XX 0.00001 0.00001 -0.00001 0.05458 0.04303 176 4YY 0.00000 0.00001 0.00000 -0.00318 0.00417 177 4ZZ 0.00001 0.00001 0.00000 0.01812 0.09010 178 4XY -0.00002 -0.00001 -0.00001 -0.07705 -0.01745 179 4XZ -0.01634 -0.02067 -0.02605 0.00001 0.00003 180 4YZ -0.00159 0.00812 -0.01375 0.00001 0.00001 181 13 H 1S 0.00001 0.00001 0.00003 -0.10372 -0.09115 182 2S -0.00003 -0.00008 0.00003 -0.25627 -0.35749 183 14 H 1S 0.00002 -0.00002 0.00003 -0.00491 -0.11986 184 2S 0.00002 -0.00002 0.00000 0.09535 -0.08749 185 15 H 1S 0.00003 0.00009 0.00000 -0.01710 0.12158 186 2S 0.00002 -0.00009 -0.00001 0.20925 0.24997 187 16 H 1S 0.00003 0.00011 0.00000 -0.00607 0.20921 188 2S 0.00003 0.00003 -0.00004 0.22130 0.49046 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.09559 1.11745 1.14743 1.16282 1.21601 1 1 N 1S 0.01014 -0.00171 0.00889 0.00001 0.01458 2 2S 0.28460 -0.21903 -0.18002 0.00039 0.44133 3 2PX -0.09877 -0.11222 0.22001 -0.00030 0.35463 4 2PY -0.10848 -0.16154 0.11939 -0.00015 0.10961 5 2PZ 0.00000 0.00000 -0.00007 -0.02955 0.00002 6 3S -0.56066 0.79377 -0.43153 -0.00059 -0.81846 7 3PX -0.11248 1.67179 -1.65627 0.00209 -1.54968 8 3PY -0.09379 0.74007 0.10369 0.00076 -0.95414 9 3PZ 0.00001 -0.00001 0.00015 0.06314 0.00001 10 4XX 0.04472 0.00548 -0.03418 0.00008 0.14733 11 4YY 0.09548 -0.06236 -0.10458 0.00011 0.07452 12 4ZZ 0.00257 -0.02360 0.03138 0.00000 -0.01107 13 4XY 0.00734 -0.03829 -0.00458 0.00004 -0.07332 14 4XZ -0.00003 0.00001 0.00012 0.06217 0.00001 15 4YZ 0.00004 -0.00003 -0.00011 -0.10684 0.00009 16 2 C 1S -0.00308 -0.00025 -0.00557 0.00001 -0.02133 17 2S 0.06335 -0.10886 -0.16183 0.00025 -0.41611 18 2PX 0.07012 -0.01862 0.05368 0.00003 -0.13168 19 2PY 0.03520 -0.20363 0.19380 -0.00014 -0.07553 20 2PZ 0.00001 -0.00001 0.00005 0.06495 0.00001 21 3S 0.40791 0.43188 0.56101 0.00044 0.56226 22 3PX -0.80035 0.39785 1.51760 -0.00115 0.58937 23 3PY -0.92407 2.61021 -1.56149 0.00186 -1.16257 24 3PZ -0.00002 0.00001 -0.00030 -0.26491 0.00010 25 4XX -0.06640 0.03735 0.06301 -0.00004 0.02513 26 4YY 0.09447 -0.04445 -0.04625 0.00010 -0.13171 27 4ZZ -0.00271 0.00371 -0.01112 -0.00002 0.05533 28 4XY -0.01294 0.00192 0.04322 -0.00002 -0.02566 29 4XZ -0.00001 0.00000 0.00009 0.08713 -0.00005 30 4YZ -0.00002 0.00004 -0.00001 0.00743 -0.00008 31 3 N 1S 0.00196 0.00757 0.00516 0.00001 -0.00455 32 2S 0.22183 0.20440 -0.04583 0.00037 -0.08717 33 2PX -0.22269 0.28175 0.12865 -0.00003 -0.11008 34 2PY 0.09245 -0.22485 0.08232 0.00000 -0.13478 35 2PZ 0.00003 0.00000 -0.00008 -0.04424 0.00006 36 3S -0.09057 -1.23174 0.09996 -0.00072 -0.03751 37 3PX 1.31504 -2.04807 0.53446 -0.00067 1.09194 38 3PY -0.05997 0.30360 -0.55730 0.00001 0.29180 39 3PZ -0.00006 -0.00003 0.00012 0.05839 -0.00020 40 4XX 0.03916 0.02767 0.05583 0.00004 -0.09559 41 4YY 0.08547 0.00018 -0.06488 0.00009 0.00581 42 4ZZ -0.00635 0.03793 -0.01799 0.00004 0.03972 43 4XY -0.01583 0.00125 0.05595 -0.00006 0.04757 44 4XZ -0.00005 0.00003 0.00011 0.06408 -0.00008 45 4YZ -0.00003 -0.00001 0.00018 0.13710 -0.00003 46 4 C 1S -0.01661 -0.01186 0.01889 -0.00002 -0.00358 47 2S -0.14658 -0.25477 0.30108 -0.00033 0.18501 48 2PX 0.09402 -0.00614 -0.39922 0.00035 -0.02811 49 2PY 0.04780 0.05849 0.02039 -0.00013 0.06760 50 2PZ -0.00001 0.00002 -0.00002 -0.01969 -0.00004 51 3S -0.19339 1.63224 -1.44347 0.00073 1.50309 52 3PX 0.44874 -3.03489 2.11578 -0.00172 0.94580 53 3PY 0.97379 0.36358 -0.42434 0.00035 1.26434 54 3PZ 0.00015 -0.00023 0.00011 0.03155 0.00031 55 4XX -0.02766 0.00546 0.02905 -0.00001 -0.00455 56 4YY -0.07088 -0.00057 0.00703 -0.00005 0.05288 57 4ZZ 0.04597 -0.00783 -0.02903 0.00004 -0.01600 58 4XY -0.06418 0.08163 0.06701 -0.00003 -0.07486 59 4XZ 0.00006 -0.00003 -0.00025 -0.24590 0.00004 60 4YZ 0.00002 0.00000 0.00015 0.23043 0.00011 61 5 C 1S -0.00879 0.00873 -0.01463 0.00001 0.02099 62 2S -0.54193 0.21578 -0.29531 0.00034 -0.19888 63 2PX -0.00873 -0.30578 -0.23774 0.00024 -0.29779 64 2PY 0.05539 -0.00962 0.02774 0.00016 -0.20878 65 2PZ 0.00001 -0.00003 0.00000 -0.04244 0.00002 66 3S 0.57275 -1.51606 3.61521 -0.00416 -0.56308 67 3PX -0.76053 3.40341 -0.57612 -0.00040 0.30047 68 3PY 0.44404 0.91858 0.26648 -0.00223 2.63064 69 3PZ -0.00005 0.00023 -0.00029 -0.01914 -0.00020 70 4XX -0.03659 -0.00549 0.05882 -0.00007 0.05788 71 4YY -0.07071 0.01096 0.01270 -0.00004 -0.01477 72 4ZZ 0.02869 -0.00483 -0.04590 0.00007 -0.04863 73 4XY 0.04642 -0.02702 -0.01606 0.00001 -0.05909 74 4XZ 0.00004 -0.00001 -0.00022 -0.17809 0.00002 75 4YZ -0.00001 -0.00001 -0.00017 -0.24783 -0.00009 76 6 C 1S 0.00970 -0.00670 0.01326 -0.00002 0.01904 77 2S 0.10474 -0.21421 0.35755 -0.00036 -0.15739 78 2PX -0.21241 -0.12453 -0.24595 0.00017 0.28128 79 2PY 0.03754 0.23777 -0.07483 -0.00001 0.08773 80 2PZ 0.00002 0.00001 -0.00006 -0.01939 0.00001 81 3S -0.30360 -1.27351 -1.94288 0.00346 -2.20333 82 3PX 0.66766 1.11658 1.13930 -0.00212 -1.00160 83 3PY -0.81114 0.16470 0.48171 -0.00041 -1.11994 84 3PZ -0.00003 -0.00013 0.00031 0.08278 0.00002 85 4XX -0.03161 -0.07550 0.01477 0.00000 -0.02978 86 4YY 0.04944 -0.00937 -0.00819 0.00000 0.02026 87 4ZZ -0.00623 0.03029 -0.01118 0.00002 -0.03488 88 4XY 0.08935 0.01252 0.04189 -0.00001 -0.06708 89 4XZ -0.00001 0.00000 0.00027 0.30602 0.00010 90 4YZ -0.00001 -0.00001 0.00006 0.02382 -0.00001 91 7 N 1S 0.00444 -0.00277 -0.00779 0.00001 0.00193 92 2S -0.00593 0.04512 -0.07212 0.00016 -0.22902 93 2PX 0.04528 0.08372 0.01252 -0.00009 0.01082 94 2PY -0.19441 -0.03298 -0.15102 0.00009 -0.19953 95 2PZ 0.00001 -0.00002 0.00003 0.01744 0.00003 96 3S -0.37685 0.23144 0.39183 -0.00057 0.11248 97 3PX 0.06914 -0.22967 -0.48673 0.00056 -0.01393 98 3PY 0.76282 -0.32637 0.13731 0.00031 1.87037 99 3PZ -0.00001 0.00005 -0.00013 -0.03850 -0.00008 100 4XX -0.07698 -0.00182 0.01268 -0.00002 -0.08978 101 4YY 0.03003 0.02475 0.02464 -0.00002 -0.00311 102 4ZZ 0.02663 -0.00518 -0.06591 0.00009 -0.01562 103 4XY 0.00896 0.02612 0.01597 -0.00004 -0.04995 104 4XZ 0.00000 0.00000 -0.00013 -0.15334 -0.00005 105 4YZ -0.00001 0.00001 0.00021 0.24779 0.00007 106 8 C 1S 0.00824 -0.00338 0.00554 0.00000 0.01927 107 2S 0.21412 0.11813 0.21169 -0.00016 0.26679 108 2PX -0.08733 -0.07909 -0.07772 0.00001 -0.16062 109 2PY 0.16908 0.14485 -0.05439 0.00004 0.12475 110 2PZ 0.00001 -0.00001 -0.00002 -0.00953 0.00000 111 3S 0.62881 0.27453 -0.84701 0.00133 0.64537 112 3PX -0.11355 0.15534 1.02635 -0.00106 -0.12221 113 3PY -0.31928 -1.35177 0.11523 0.00021 1.35377 114 3PZ 0.00002 0.00001 0.00012 0.04686 0.00012 115 4XX -0.03551 -0.00389 -0.01038 0.00002 0.01097 116 4YY 0.11979 0.04137 0.03604 -0.00001 0.11042 117 4ZZ -0.01958 -0.00674 -0.02031 0.00001 -0.07044 118 4XY -0.01062 0.07183 0.04578 -0.00004 0.02206 119 4XZ 0.00001 0.00000 -0.00011 -0.14314 -0.00002 120 4YZ 0.00002 -0.00001 -0.00024 -0.29159 -0.00007 121 9 N 1S 0.00379 -0.00972 -0.00441 0.00001 -0.00531 122 2S 0.19238 -0.08760 -0.07889 0.00008 -0.08023 123 2PX -0.02750 0.28484 0.05472 -0.00004 -0.10097 124 2PY 0.08560 0.21531 -0.05060 0.00007 0.22061 125 2PZ 0.00001 0.00001 0.00003 0.03576 0.00005 126 3S -0.46031 1.11328 0.03361 -0.00016 0.19958 127 3PX -0.30183 -1.58489 0.24131 -0.00033 0.54407 128 3PY -0.39388 0.10966 0.15832 -0.00043 -1.25621 129 3PZ -0.00007 0.00004 -0.00006 -0.04259 -0.00021 130 4XX 0.05951 -0.01291 -0.01411 0.00001 0.06202 131 4YY -0.00409 -0.00152 0.02945 -0.00005 -0.13977 132 4ZZ 0.02273 -0.02912 -0.04103 0.00006 0.00757 133 4XY -0.02355 0.04502 0.04898 -0.00004 0.01742 134 4XZ -0.00002 0.00002 0.00026 0.32985 0.00005 135 4YZ 0.00003 -0.00003 -0.00004 -0.02922 0.00003 136 10 O 1S -0.00989 0.00214 -0.00690 0.00001 -0.02390 137 2S 0.02963 0.07260 -0.16656 0.00022 -0.13446 138 2PX 0.41477 0.19872 0.37457 -0.00029 -0.16464 139 2PY -0.22235 -0.03522 0.02458 0.00001 -0.21807 140 2PZ -0.00003 -0.00005 0.00012 0.04146 0.00000 141 3S 0.45917 -0.07937 0.46876 -0.00084 1.33741 142 3PX -0.74198 -0.45185 -0.74325 0.00073 0.53148 143 3PY 0.23715 0.09788 -0.18099 0.00022 -0.05901 144 3PZ 0.00005 0.00009 -0.00026 -0.08882 0.00000 145 4XX 0.01223 -0.00354 -0.01491 0.00001 0.06274 146 4YY 0.01498 0.05926 -0.03508 0.00004 -0.03745 147 4ZZ -0.06472 0.00174 -0.08218 0.00014 -0.18909 148 4XY -0.06358 -0.01757 -0.05633 0.00004 0.05630 149 4XZ 0.00000 0.00000 0.00006 0.06927 0.00003 150 4YZ 0.00000 0.00001 -0.00004 -0.01963 0.00000 151 11 O 1S 0.00168 0.00647 0.00413 0.00000 -0.01416 152 2S 0.00827 -0.09109 -0.14234 0.00018 -0.03773 153 2PX -0.10478 0.09876 0.22095 -0.00020 -0.12092 154 2PY -0.26758 -0.23276 0.00595 0.00009 0.06399 155 2PZ -0.00001 0.00003 0.00004 0.02080 0.00001 156 3S -0.15043 -0.29278 -0.03082 -0.00004 0.46320 157 3PX 0.21422 -0.03730 -0.36447 0.00033 -0.02852 158 3PY 0.44657 0.45901 -0.09307 -0.00009 -0.17513 159 3PZ 0.00001 -0.00005 -0.00010 -0.04164 -0.00004 160 4XX 0.02426 -0.03199 -0.03669 0.00003 -0.01816 161 4YY -0.03890 -0.03499 -0.01143 0.00003 -0.00757 162 4ZZ 0.02167 0.04529 -0.01625 0.00003 -0.06624 163 4XY 0.03749 0.00873 0.00110 0.00000 0.03175 164 4XZ 0.00000 0.00000 -0.00004 -0.04268 -0.00002 165 4YZ 0.00000 0.00000 -0.00005 -0.06927 -0.00001 166 12 O 1S 0.01568 -0.00577 -0.02088 0.00002 0.00296 167 2S -0.05756 0.06558 0.08040 -0.00008 0.16675 168 2PX -0.31688 0.09855 0.40448 -0.00040 0.11099 169 2PY -0.15959 0.47931 -0.31966 0.00025 0.03028 170 2PZ 0.00001 0.00000 -0.00016 -0.13645 0.00002 171 3S -0.53313 0.16801 0.58451 -0.00057 -0.22372 172 3PX 0.30894 -0.07305 -0.43975 0.00040 -0.25137 173 3PY 0.35475 -1.11503 0.78756 -0.00073 0.14885 174 3PZ 0.00000 -0.00001 0.00030 0.28113 -0.00009 175 4XX -0.00765 0.00170 -0.00724 -0.00002 0.05075 176 4YY -0.00653 0.01563 -0.00654 -0.00001 0.00949 177 4ZZ 0.06713 -0.00997 -0.04618 0.00006 0.05612 178 4XY -0.01175 0.04661 -0.04622 0.00003 0.01348 179 4XZ 0.00001 0.00000 -0.00004 -0.04181 0.00004 180 4YZ -0.00001 0.00002 -0.00001 -0.00477 -0.00002 181 13 H 1S -0.08586 0.02620 0.03063 -0.00008 -0.29608 182 2S 0.00060 -0.16098 -0.01113 -0.00006 -0.34827 183 14 H 1S -0.12479 0.08459 0.02765 -0.00009 -0.24215 184 2S -0.09124 0.13120 -0.08014 0.00007 -0.36804 185 15 H 1S 0.15737 -0.07643 -0.06563 -0.00003 0.10385 186 2S 0.02794 -0.26966 -0.23403 0.00023 0.23649 187 16 H 1S 0.09722 0.03652 -0.15345 0.00004 0.15155 188 2S 0.12343 0.21597 -0.21938 0.00021 0.20542 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.26947 1.27105 1.28864 1.31181 1.34558 1 1 N 1S -0.00028 0.04408 -0.00007 -0.02210 -0.00003 2 2S -0.00421 0.63343 -0.00095 -0.34337 -0.00035 3 2PX -0.00098 0.19723 -0.00036 0.15613 0.00008 4 2PY 0.00109 -0.18845 0.00028 0.00350 -0.00001 5 2PZ -0.05848 -0.00045 -0.02814 0.00009 -0.08786 6 3S 0.01507 -2.26720 0.00350 1.84212 0.00180 7 3PX 0.00376 -1.10783 0.00177 -2.39851 -0.00111 8 3PY -0.00754 1.03453 -0.00159 -1.52534 -0.00038 9 3PZ 0.29870 0.00198 0.03318 -0.00039 0.22499 10 4XX -0.00131 0.21634 -0.00035 -0.02911 -0.00001 11 4YY -0.00005 -0.00456 0.00008 0.00448 -0.00004 12 4ZZ -0.00035 0.04984 -0.00011 -0.08613 -0.00008 13 4XY -0.00039 0.06878 -0.00011 -0.05653 -0.00005 14 4XZ -0.01472 0.00055 0.39998 0.00006 -0.17512 15 4YZ 0.18860 0.00103 -0.00030 -0.00018 -0.26439 16 2 C 1S -0.00008 0.01395 -0.00002 -0.00364 0.00000 17 2S -0.00018 0.03926 0.00004 0.07601 0.00010 18 2PX -0.00117 0.17867 -0.00031 -0.16003 -0.00008 19 2PY 0.00033 -0.04666 0.00004 0.03500 0.00005 20 2PZ 0.03172 0.00015 -0.01674 -0.00004 0.02036 21 3S -0.01594 2.29959 -0.00386 -2.37609 -0.00127 22 3PX -0.00657 0.95446 -0.00181 -1.05048 -0.00051 23 3PY 0.00167 -0.80322 0.00117 -2.93761 -0.00171 24 3PZ -0.22812 -0.00135 0.14128 0.00061 -0.35289 25 4XX -0.00018 0.02492 -0.00002 -0.00744 0.00005 26 4YY -0.00050 0.07710 -0.00013 -0.07027 0.00000 27 4ZZ 0.00019 -0.02984 0.00005 0.02162 -0.00006 28 4XY 0.00011 -0.02985 0.00002 -0.05374 -0.00002 29 4XZ -0.01628 0.00013 0.07354 -0.00023 0.46072 30 4YZ -0.23942 -0.00189 -0.31197 0.00037 0.06229 31 3 N 1S -0.00012 0.01334 -0.00003 -0.03796 -0.00003 32 2S -0.00191 0.22384 -0.00028 -0.47622 -0.00029 33 2PX 0.00029 -0.09382 0.00011 -0.28081 -0.00014 34 2PY -0.00078 0.09651 -0.00016 -0.19145 -0.00013 35 2PZ 0.03662 0.00026 0.05013 0.00008 -0.06785 36 3S 0.00929 -1.28592 0.00233 1.65381 0.00118 37 3PX -0.00581 1.39070 -0.00185 2.42004 0.00148 38 3PY 0.00977 -1.45526 0.00232 1.10158 0.00053 39 3PZ 0.07738 0.00004 -0.26814 -0.00042 0.19805 40 4XX -0.00056 0.06240 -0.00014 -0.22619 -0.00014 41 4YY 0.00060 -0.11333 0.00027 0.06320 0.00006 42 4ZZ -0.00068 0.11999 -0.00021 -0.00877 -0.00004 43 4XY 0.00058 -0.09937 0.00019 -0.00471 0.00004 44 4XZ -0.41911 -0.00260 -0.10435 0.00059 -0.17614 45 4YZ -0.12259 -0.00030 0.20742 -0.00009 0.23055 46 4 C 1S 0.00020 -0.04377 0.00005 -0.04328 -0.00001 47 2S 0.00183 -0.44966 0.00045 -0.60770 -0.00019 48 2PX 0.00048 -0.08062 0.00017 0.07304 0.00011 49 2PY 0.00155 -0.26023 0.00033 -0.01205 -0.00007 50 2PZ -0.02574 -0.00022 -0.04054 0.00000 0.00696 51 3S -0.00739 1.58093 -0.00167 1.15205 -0.00055 52 3PX 0.00890 -1.47601 0.00290 0.23963 0.00045 53 3PY -0.02474 4.93508 -0.00682 4.00290 0.00194 54 3PZ 0.15593 0.00149 0.30617 0.00021 -0.10868 55 4XX 0.00094 -0.21003 0.00033 -0.18216 -0.00004 56 4YY 0.00009 0.00020 -0.00002 0.06672 0.00001 57 4ZZ -0.00074 0.14511 -0.00023 0.05384 0.00000 58 4XY -0.00063 0.10554 -0.00022 -0.04547 -0.00009 59 4XZ 0.42883 0.00248 0.00459 -0.00057 0.03568 60 4YZ 0.22697 0.00107 -0.12356 -0.00026 0.21765 61 5 C 1S -0.00008 0.01935 -0.00001 0.02447 0.00001 62 2S -0.00117 0.29319 -0.00011 0.26227 0.00009 63 2PX 0.00107 -0.14020 0.00034 0.18339 0.00008 64 2PY -0.00008 -0.06237 0.00013 -0.32162 0.00002 65 2PZ 0.01888 0.00031 0.07795 -0.00004 0.02401 66 3S 0.01352 -2.45851 0.00123 -0.84175 -0.00083 67 3PX 0.00297 -0.69672 -0.00021 -0.64183 -0.00024 68 3PY -0.01188 3.13210 -0.00515 5.43326 0.00113 69 3PZ -0.19995 -0.00218 -0.38408 0.00016 -0.19750 70 4XX 0.00004 0.01578 0.00005 0.13754 0.00010 71 4YY 0.00043 -0.06378 0.00009 0.03769 0.00002 72 4ZZ -0.00035 0.04506 -0.00011 -0.10816 -0.00008 73 4XY 0.00054 -0.09283 0.00015 0.03609 0.00005 74 4XZ 0.08772 -0.00011 -0.40701 -0.00018 0.08999 75 4YZ -0.15988 -0.00072 0.09244 0.00016 -0.19288 76 6 C 1S -0.00003 0.00704 -0.00002 0.01814 0.00000 77 2S -0.00132 0.24403 -0.00068 0.08112 -0.00003 78 2PX 0.00029 -0.07895 0.00015 -0.05821 0.00002 79 2PY 0.00118 -0.18563 0.00038 0.11427 0.00013 80 2PZ 0.02016 -0.00004 -0.06644 0.00002 -0.04675 81 3S -0.01112 1.86151 -0.00150 -1.12584 -0.00118 82 3PX -0.01104 2.73703 -0.00551 3.42718 -0.00010 83 3PY 0.00519 -1.03833 0.00108 -0.68443 0.00018 84 3PZ 0.00967 0.00117 0.47702 -0.00013 0.27204 85 4XX -0.00041 0.07117 -0.00014 0.02436 0.00000 86 4YY -0.00019 0.04299 -0.00005 0.04144 0.00001 87 4ZZ 0.00004 -0.01482 0.00002 -0.07838 -0.00005 88 4XY 0.00058 -0.10131 0.00020 -0.01185 0.00004 89 4XZ 0.17358 0.00110 0.12442 -0.00007 -0.10493 90 4YZ -0.05450 0.00016 0.28100 0.00006 0.11964 91 7 N 1S -0.00012 0.01896 -0.00003 -0.01813 -0.00003 92 2S -0.00278 0.47627 -0.00079 -0.23547 -0.00050 93 2PX 0.00244 -0.41473 0.00074 0.02926 0.00015 94 2PY -0.00033 0.09347 -0.00017 0.14716 0.00007 95 2PZ 0.03731 0.00035 0.07337 -0.00005 0.01555 96 3S 0.00863 -1.44809 0.00231 0.88786 0.00176 97 3PX -0.01518 2.77256 -0.00488 0.61304 -0.00080 98 3PY 0.00695 -1.83413 0.00326 -2.59930 -0.00046 99 3PZ -0.10489 -0.00115 -0.29909 0.00019 -0.07842 100 4XX -0.00034 0.08102 -0.00016 0.07121 -0.00003 101 4YY -0.00004 -0.00031 0.00002 -0.04942 -0.00005 102 4ZZ -0.00057 0.08560 -0.00014 -0.09573 -0.00009 103 4XY 0.00085 -0.13730 0.00025 0.03164 0.00006 104 4XZ -0.14193 -0.00067 0.06424 0.00010 0.11676 105 4YZ 0.07369 0.00034 0.00443 0.00006 -0.18157 106 8 C 1S -0.00003 0.00405 0.00000 0.00442 0.00001 107 2S 0.00036 -0.04897 0.00022 0.16061 0.00019 108 2PX 0.00065 -0.09198 0.00010 0.04207 -0.00001 109 2PY 0.00009 -0.04026 0.00007 -0.11328 -0.00004 110 2PZ 0.01861 0.00007 -0.02124 -0.00001 0.00875 111 3S -0.01063 1.46126 -0.00231 -1.98663 -0.00135 112 3PX 0.01195 -2.04883 0.00358 -0.05722 0.00039 113 3PY 0.01281 -2.84749 0.00484 -2.65558 -0.00027 114 3PZ 0.04589 0.00064 0.25218 -0.00009 -0.08999 115 4XX -0.00045 0.08732 -0.00014 0.06468 0.00003 116 4YY 0.00026 -0.06924 0.00014 -0.08775 0.00000 117 4ZZ -0.00004 0.01443 -0.00004 -0.00733 -0.00004 118 4XY -0.00017 0.04167 -0.00005 0.07498 0.00005 119 4XZ -0.10289 -0.00034 0.14806 0.00003 0.04562 120 4YZ -0.03624 0.00001 0.07512 -0.00012 0.19314 121 9 N 1S -0.00003 0.00390 -0.00001 -0.01943 -0.00003 122 2S -0.00094 0.11788 -0.00026 -0.43547 -0.00043 123 2PX -0.00027 0.11466 -0.00008 0.34096 0.00017 124 2PY -0.00001 -0.03803 0.00012 -0.11594 0.00011 125 2PZ -0.02844 -0.00016 0.02203 0.00006 -0.02333 126 3S 0.00296 -0.42335 0.00095 1.34887 0.00182 127 3PX 0.01672 -3.32730 0.00516 -2.23317 -0.00062 128 3PY 0.00233 -0.18248 -0.00010 0.54624 -0.00049 129 3PZ -0.13124 -0.00094 -0.14987 0.00001 0.16054 130 4XX 0.00014 -0.03703 0.00009 -0.06658 0.00001 131 4YY 0.00020 -0.02799 -0.00002 -0.02164 -0.00009 132 4ZZ -0.00069 0.11784 -0.00019 -0.05114 -0.00008 133 4XY -0.00039 0.08976 -0.00013 0.11152 0.00004 134 4XZ -0.06859 -0.00076 -0.18983 0.00022 -0.04021 135 4YZ 0.32051 0.00180 -0.02927 -0.00031 -0.07873 136 10 O 1S -0.00002 0.00333 0.00000 -0.00578 -0.00001 137 2S -0.00069 0.11679 -0.00019 -0.10581 -0.00018 138 2PX -0.00055 0.10256 -0.00026 -0.01223 -0.00007 139 2PY 0.00030 -0.04150 0.00009 0.04967 0.00010 140 2PZ -0.02191 0.00004 0.05247 -0.00001 0.02314 141 3S 0.00116 -0.16135 0.00027 0.58064 0.00044 142 3PX 0.00208 -0.48797 0.00110 -0.43636 0.00014 143 3PY -0.00099 0.17264 -0.00025 -0.11197 -0.00022 144 3PZ 0.05215 -0.00040 -0.31844 0.00002 -0.15679 145 4XX -0.00005 0.00712 -0.00002 0.01635 0.00000 146 4YY -0.00001 0.00294 -0.00002 -0.01381 -0.00004 147 4ZZ -0.00037 0.06047 -0.00008 -0.09361 -0.00009 148 4XY -0.00022 0.03643 -0.00004 -0.00605 0.00000 149 4XZ 0.05176 0.00032 0.02843 -0.00003 -0.03811 150 4YZ 0.02121 -0.00016 -0.16715 -0.00001 -0.09587 151 11 O 1S -0.00003 0.00712 -0.00001 -0.00024 -0.00001 152 2S -0.00180 0.28017 -0.00053 -0.26766 -0.00028 153 2PX 0.00110 -0.15315 0.00030 0.15270 0.00008 154 2PY -0.00037 0.02369 -0.00005 -0.16922 -0.00009 155 2PZ -0.02662 -0.00011 0.02047 0.00001 0.00067 156 3S 0.00305 -0.57817 0.00102 0.25465 0.00061 157 3PX -0.00344 0.58819 -0.00107 -0.13151 -0.00028 158 3PY -0.00140 0.36170 -0.00062 0.56008 0.00018 159 3PZ 0.05303 0.00009 -0.13823 -0.00002 0.04886 160 4XX -0.00030 0.04309 -0.00010 -0.07752 -0.00007 161 4YY -0.00036 0.06039 -0.00011 -0.02010 -0.00003 162 4ZZ -0.00047 0.08390 -0.00014 -0.05374 -0.00010 163 4XY 0.00013 -0.02866 0.00005 -0.00964 0.00002 164 4XZ 0.01144 0.00003 -0.04307 -0.00003 0.06211 165 4YZ -0.02919 -0.00006 0.06387 0.00000 0.02765 166 12 O 1S -0.00001 0.00140 0.00000 0.00488 0.00000 167 2S -0.00127 0.21091 -0.00046 -0.17746 -0.00014 168 2PX -0.00087 0.14118 -0.00037 -0.17639 -0.00011 169 2PY -0.00041 0.04755 -0.00008 -0.12559 -0.00008 170 2PZ -0.03141 -0.00018 0.02025 0.00005 0.03476 171 3S 0.00215 -0.38278 0.00065 0.04655 0.00014 172 3PX 0.00194 -0.31895 0.00066 0.22622 0.00016 173 3PY 0.00034 0.06385 -0.00010 0.68339 0.00043 174 3PZ 0.08588 0.00057 -0.04945 -0.00032 0.27117 175 4XX -0.00006 0.01548 -0.00005 -0.00653 -0.00003 176 4YY -0.00007 0.01512 -0.00005 -0.01805 -0.00001 177 4ZZ -0.00053 0.08277 -0.00014 -0.04660 -0.00004 178 4XY -0.00008 0.00906 -0.00001 -0.02640 -0.00003 179 4XZ -0.00145 -0.00005 0.01162 0.00015 -0.29095 180 4YZ -0.06075 -0.00049 -0.08076 0.00011 -0.02610 181 13 H 1S -0.00015 0.09222 -0.00023 0.12169 -0.00025 182 2S -0.00048 0.14004 -0.00033 0.06628 -0.00029 183 14 H 1S 0.00170 -0.24519 0.00047 0.14780 0.00012 184 2S 0.00120 -0.16653 0.00037 0.08183 0.00007 185 15 H 1S 0.00108 -0.21142 0.00028 -0.12767 -0.00023 186 2S 0.00083 -0.17607 0.00029 -0.05939 -0.00018 187 16 H 1S 0.00059 -0.03087 0.00005 0.34684 0.00010 188 2S 0.00066 -0.05316 0.00019 0.37796 0.00020 111 112 113 114 115 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.35952 1.37496 1.38493 1.40461 1.40667 1 1 N 1S 0.00000 -0.00626 -0.00001 0.00019 0.01707 2 2S -0.00007 0.01750 0.00008 0.00221 0.22294 3 2PX 0.00007 -0.14060 -0.00020 -0.00119 -0.13527 4 2PY -0.00008 0.09856 0.00007 0.00211 0.20371 5 2PZ 0.01312 0.00017 0.01961 0.08528 -0.00085 6 3S 0.00019 0.63166 0.00139 -0.01909 -1.69638 7 3PX -0.00058 1.60240 0.00330 0.00130 0.42088 8 3PY 0.00054 -1.09016 -0.00122 -0.01098 -1.09217 9 3PZ -0.02196 0.00026 -0.08344 0.14573 -0.00186 10 4XX 0.00005 -0.11139 -0.00019 -0.00038 -0.05652 11 4YY -0.00008 0.13521 0.00020 0.00125 0.14773 12 4ZZ 0.00000 -0.00931 0.00002 0.00031 0.02610 13 4XY 0.00005 -0.09277 -0.00010 -0.00088 -0.10164 14 4XZ -0.11378 -0.00002 -0.07190 -0.09930 0.00093 15 4YZ -0.00937 0.00090 -0.01611 0.46666 -0.00506 16 2 C 1S 0.00000 -0.00367 -0.00001 -0.00005 -0.00526 17 2S 0.00003 0.02706 -0.00001 -0.00146 -0.13001 18 2PX 0.00005 -0.05040 -0.00003 -0.00101 -0.10427 19 2PY 0.00008 -0.21339 -0.00032 -0.00069 -0.08546 20 2PZ 0.00557 0.00002 0.00050 0.00911 -0.00009 21 3S 0.00030 -0.99333 -0.00138 -0.00191 -0.33527 22 3PX 0.00022 -0.55433 -0.00063 -0.00337 -0.40884 23 3PY -0.00083 2.16026 0.00442 0.00734 1.09628 24 3PZ -0.05318 -0.00008 0.02730 -0.03652 0.00045 25 4XX -0.00001 0.00283 -0.00005 0.00007 0.00848 26 4YY 0.00004 -0.02465 0.00000 -0.00091 -0.09020 27 4ZZ -0.00002 -0.00207 0.00000 0.00065 0.06064 28 4XY 0.00001 -0.00365 0.00005 -0.00018 -0.00780 29 4XZ 0.01828 0.00038 -0.28001 -0.12150 0.00144 30 4YZ 0.04630 -0.00111 0.19320 -0.37569 0.00410 31 3 N 1S 0.00001 -0.03370 -0.00005 -0.00006 -0.01246 32 2S 0.00006 -0.52580 -0.00087 -0.00114 -0.21577 33 2PX -0.00004 0.05997 0.00016 0.00021 0.02975 34 2PY -0.00003 0.03726 -0.00003 0.00124 0.11027 35 2PZ 0.01800 -0.00024 0.06180 -0.04050 0.00040 36 3S -0.00036 1.57138 0.00173 0.01042 1.30059 37 3PX 0.00059 -1.24443 -0.00300 -0.00432 -0.63979 38 3PY 0.00008 -0.25612 0.00003 -0.00035 0.02983 39 3PZ 0.03288 -0.00012 0.06195 -0.09960 0.00121 40 4XX 0.00001 -0.02770 0.00003 0.00021 0.01521 41 4YY -0.00001 -0.13813 -0.00033 -0.00043 -0.06935 42 4ZZ 0.00002 -0.04288 -0.00006 0.00007 -0.00081 43 4XY -0.00001 -0.00576 -0.00002 -0.00009 -0.00485 44 4XZ -0.08075 -0.00018 0.00141 -0.05458 0.00057 45 4YZ -0.06987 0.00125 -0.35325 0.28674 -0.00300 46 4 C 1S 0.00000 0.01807 0.00006 -0.00010 -0.00424 47 2S -0.00008 0.43043 0.00111 -0.00220 -0.11054 48 2PX 0.00003 0.01213 0.00012 -0.00239 -0.22151 49 2PY -0.00004 0.02820 0.00012 0.00120 0.12363 50 2PZ -0.01157 -0.00009 -0.01777 -0.06028 0.00062 51 3S -0.00001 -1.78676 -0.00486 0.02061 1.28052 52 3PX 0.00061 -3.35429 -0.00737 0.01836 1.21186 53 3PY 0.00011 0.91270 -0.00057 -0.00457 -0.56949 54 3PZ -0.03706 0.00061 -0.10500 0.30820 -0.00340 55 4XX -0.00003 0.04073 0.00011 -0.00023 -0.01001 56 4YY -0.00001 0.03514 0.00005 0.00019 0.02014 57 4ZZ 0.00003 -0.06007 -0.00014 0.00029 0.01417 58 4XY -0.00001 0.06780 0.00016 0.00044 0.05361 59 4XZ 0.09273 -0.00043 0.04871 -0.23156 0.00249 60 4YZ 0.03170 -0.00006 0.23758 0.21254 -0.00218 61 5 C 1S 0.00001 -0.05369 -0.00014 0.00033 0.02066 62 2S 0.00020 -1.04496 -0.00243 0.00574 0.34371 63 2PX 0.00000 -0.12099 -0.00041 0.00179 0.13343 64 2PY 0.00006 -0.03261 0.00005 -0.00352 -0.32702 65 2PZ -0.04806 0.00015 -0.05793 0.02294 -0.00026 66 3S -0.00021 3.56851 0.01097 -0.03361 -2.32941 67 3PX -0.00073 4.82539 0.01137 -0.03238 -2.21556 68 3PY -0.00049 2.18490 0.00273 0.00967 0.91712 69 3PZ 0.16252 -0.00060 0.13923 -0.31611 0.00355 70 4XX 0.00002 -0.08314 -0.00020 -0.00035 -0.04469 71 4YY 0.00000 0.02090 0.00005 0.00006 0.00925 72 4ZZ 0.00000 0.01493 0.00007 0.00018 0.01900 73 4XY -0.00003 0.08804 0.00013 0.00041 0.05687 74 4XZ 0.11583 0.00054 -0.10508 0.21819 -0.00228 75 4YZ -0.08628 0.00031 -0.24798 -0.07704 0.00081 76 6 C 1S -0.00001 0.04092 0.00009 -0.00019 -0.01151 77 2S 0.00000 0.62585 0.00159 -0.00649 -0.50970 78 2PX -0.00005 0.03198 0.00002 0.00060 0.07395 79 2PY -0.00001 -0.04100 -0.00013 -0.00020 -0.02721 80 2PZ 0.00664 0.00000 -0.01102 -0.01694 0.00017 81 3S 0.00056 -4.81233 -0.01144 0.04431 3.40182 82 3PX -0.00028 3.25415 0.00691 -0.00691 -0.32164 83 3PY 0.00009 1.34694 0.00405 -0.02420 -2.00460 84 3PZ -0.08136 -0.00001 0.08718 0.14868 -0.00163 85 4XX -0.00003 0.13814 0.00027 -0.00014 0.01098 86 4YY 0.00001 -0.05992 -0.00014 0.00027 0.01188 87 4ZZ 0.00003 -0.09859 -0.00018 0.00012 -0.00618 88 4XY 0.00002 -0.09510 -0.00022 0.00020 0.00438 89 4XZ 0.07574 -0.00020 -0.01156 -0.17436 0.00163 90 4YZ -0.06567 -0.00074 0.41866 0.01305 0.00021 91 7 N 1S 0.00001 -0.03342 -0.00006 0.00030 0.01999 92 2S 0.00012 -0.50672 -0.00099 0.00599 0.45285 93 2PX 0.00005 -0.24554 -0.00049 -0.00050 -0.10055 94 2PY 0.00002 0.21710 0.00057 -0.00352 -0.30608 95 2PZ 0.06688 -0.00004 0.03435 0.00642 -0.00002 96 3S -0.00053 2.36030 0.00464 -0.02196 -1.50706 97 3PX -0.00039 1.54408 0.00275 0.00858 1.08463 98 3PY 0.00012 -2.06818 -0.00424 0.00901 0.60554 99 3PZ -0.08985 0.00004 -0.00995 0.01103 0.00006 100 4XX 0.00003 0.03955 0.00012 -0.00028 -0.03077 101 4YY 0.00001 -0.12377 -0.00027 0.00147 0.11663 102 4ZZ 0.00002 -0.10276 -0.00019 0.00075 0.05358 103 4XY 0.00003 -0.10517 -0.00020 -0.00022 -0.04550 104 4XZ 0.11490 -0.00027 0.29746 0.15334 -0.00114 105 4YZ 0.29510 0.00005 -0.04545 -0.08874 0.00115 106 8 C 1S 0.00000 -0.00412 -0.00002 0.00001 0.00035 107 2S -0.00002 -0.18264 -0.00066 0.00216 0.16598 108 2PX 0.00000 0.06120 0.00020 -0.00022 -0.00503 109 2PY -0.00002 -0.03973 -0.00008 0.00044 0.04497 110 2PZ -0.03401 0.00000 -0.00046 0.00142 -0.00002 111 3S 0.00037 -1.19571 -0.00185 0.00091 -0.10472 112 3PX 0.00023 -1.61485 -0.00351 0.00734 0.39209 113 3PY 0.00048 -2.57401 -0.00462 0.00064 -0.37398 114 3PZ 0.26649 0.00007 -0.08645 -0.06608 0.00055 115 4XX 0.00001 0.06932 0.00013 -0.00055 -0.04305 116 4YY 0.00000 -0.06352 -0.00016 0.00036 0.02835 117 4ZZ 0.00000 -0.04936 -0.00008 0.00048 0.03477 118 4XY -0.00002 0.05807 0.00008 -0.00045 -0.03400 119 4XZ 0.51494 0.00014 0.02664 0.04652 -0.00044 120 4YZ -0.24216 -0.00016 0.07147 0.03560 -0.00060 121 9 N 1S 0.00000 -0.02106 -0.00003 0.00018 0.01458 122 2S 0.00013 -0.42549 -0.00050 0.00062 -0.00225 123 2PX -0.00004 0.10264 0.00002 0.00054 0.06004 124 2PY 0.00007 -0.04305 0.00005 -0.00417 -0.40963 125 2PZ 0.06448 0.00015 -0.01314 0.06879 -0.00080 126 3S -0.00030 1.85290 0.00282 -0.01461 -1.15158 127 3PX 0.00033 -2.22620 -0.00355 0.00510 0.15921 128 3PY -0.00037 0.45689 0.00062 0.01651 1.69087 129 3PZ -0.08624 -0.00030 0.11493 -0.04833 0.00072 130 4XX 0.00003 -0.07938 -0.00008 -0.00153 -0.15660 131 4YY 0.00000 0.04751 0.00018 0.00101 0.11230 132 4ZZ 0.00001 -0.10963 -0.00024 0.00095 0.06731 133 4XY 0.00000 0.03135 0.00002 0.00004 0.00495 134 4XZ -0.17282 0.00011 0.07095 0.17509 -0.00175 135 4YZ -0.28634 -0.00037 -0.02786 -0.23677 0.00261 136 10 O 1S 0.00000 -0.01540 -0.00003 0.00004 0.00069 137 2S 0.00000 -0.28602 -0.00069 0.00476 0.40336 138 2PX 0.00000 0.10955 0.00030 -0.00068 -0.04778 139 2PY 0.00005 0.08027 0.00027 -0.00329 -0.29918 140 2PZ 0.01053 0.00013 -0.06740 0.01069 -0.00016 141 3S -0.00018 0.77844 0.00144 -0.00482 -0.34571 142 3PX 0.00002 -0.59748 -0.00141 0.00211 0.13138 143 3PY 0.00000 -0.43203 -0.00105 0.00639 0.53258 144 3PZ 0.03769 0.00019 -0.12784 -0.05409 0.00050 145 4XX -0.00003 0.01943 -0.00001 0.00090 0.08945 146 4YY 0.00000 -0.05100 -0.00013 0.00114 0.09981 147 4ZZ 0.00005 -0.18124 -0.00034 0.00077 0.04155 148 4XY 0.00000 -0.03217 -0.00009 0.00016 0.00927 149 4XZ 0.01886 -0.00002 -0.02677 -0.04931 0.00043 150 4YZ 0.04614 0.00045 -0.26705 -0.02198 0.00004 151 11 O 1S 0.00000 -0.01700 -0.00003 0.00013 0.00865 152 2S 0.00008 -0.13418 -0.00011 -0.00038 -0.05826 153 2PX 0.00000 -0.10543 -0.00031 0.00182 0.15046 154 2PY 0.00001 -0.05743 -0.00009 0.00031 0.02160 155 2PZ -0.06135 -0.00004 0.00595 -0.00332 0.00001 156 3S -0.00024 0.72759 0.00129 -0.00388 -0.22782 157 3PX 0.00002 0.17841 0.00053 -0.00159 -0.11627 158 3PY -0.00013 0.61235 0.00114 -0.00137 -0.02005 159 3PZ -0.25176 -0.00006 0.02478 0.01924 -0.00019 160 4XX 0.00001 -0.00561 0.00005 -0.00038 -0.03337 161 4YY 0.00001 0.01623 0.00006 -0.00053 -0.04818 162 4ZZ 0.00004 -0.14636 -0.00028 0.00116 0.08067 163 4XY -0.00001 0.03429 0.00007 -0.00024 -0.01339 164 4XZ -0.30454 -0.00012 0.03452 0.02023 -0.00030 165 4YZ 0.17228 0.00005 0.00775 0.01640 -0.00020 166 12 O 1S 0.00000 -0.00210 -0.00001 0.00008 0.00742 167 2S 0.00005 -0.12767 -0.00017 0.00079 0.05269 168 2PX 0.00006 -0.08913 -0.00006 -0.00016 -0.03083 169 2PY -0.00003 0.10954 0.00024 0.00010 0.02974 170 2PZ -0.00156 0.00004 -0.04884 -0.04140 0.00048 171 3S -0.00005 0.26420 0.00058 -0.00314 -0.25108 172 3PX -0.00009 0.23464 0.00035 -0.00047 -0.00545 173 3PY 0.00022 -0.61618 -0.00121 -0.00212 -0.30952 174 3PZ 0.03038 0.00009 -0.05886 -0.00713 0.00008 175 4XX 0.00001 -0.03398 -0.00005 0.00030 0.02187 176 4YY 0.00001 0.01674 0.00005 0.00005 0.00763 177 4ZZ 0.00001 -0.05751 -0.00012 0.00047 0.03472 178 4XY -0.00003 0.08634 0.00015 0.00053 0.06552 179 4XZ -0.02680 -0.00011 0.13845 0.10338 -0.00120 180 4YZ 0.00954 -0.00039 0.08945 -0.11657 0.00126 181 13 H 1S -0.00006 -0.11385 -0.00031 0.00617 0.57518 182 2S -0.00005 -0.09818 -0.00028 0.00658 0.61541 183 14 H 1S 0.00011 -0.27724 -0.00048 -0.00129 -0.19633 184 2S 0.00012 -0.32241 -0.00056 -0.00117 -0.18834 185 15 H 1S -0.00020 0.38035 0.00060 0.00372 0.38654 186 2S -0.00022 0.38156 0.00053 0.00452 0.46648 187 16 H 1S 0.00011 -0.32675 -0.00042 -0.00094 -0.12693 188 2S 0.00008 -0.27654 -0.00040 -0.00140 -0.16135 116 117 118 119 120 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.43430 1.45401 1.49730 1.52929 1.59286 1 1 N 1S -0.00002 -0.00764 -0.03821 0.06296 -0.03376 2 2S -0.00027 -0.16401 -0.58756 0.78092 -0.44229 3 2PX 0.00010 0.01311 -0.12100 -0.02696 0.02740 4 2PY -0.00010 0.09876 -0.07080 0.04267 -0.13229 5 2PZ 0.00455 0.00001 -0.00003 0.00000 -0.00002 6 3S 0.00149 0.42065 2.41578 -3.90374 3.39079 7 3PX -0.00028 0.01736 0.84657 -0.66053 0.79694 8 3PY 0.00075 0.01165 0.98632 0.64216 0.56534 9 3PZ -0.00663 0.00004 0.00028 -0.00015 0.00026 10 4XX 0.00004 -0.00687 -0.08344 0.19368 -0.04934 11 4YY -0.00015 -0.07126 -0.07131 0.08083 -0.14663 12 4ZZ -0.00002 -0.00354 -0.03990 -0.03858 0.05949 13 4XY 0.00006 -0.00619 0.02571 0.05748 0.04755 14 4XZ -0.02479 -0.00001 -0.00005 -0.00003 0.00006 15 4YZ 0.00637 0.00009 0.00013 -0.00003 0.00009 16 2 C 1S 0.00000 0.00191 0.02091 0.00935 -0.00158 17 2S 0.00008 -0.01327 0.44227 0.03650 0.01818 18 2PX 0.00007 0.01011 0.04853 0.09328 -0.00635 19 2PY 0.00007 0.04532 0.04061 -0.04282 0.11231 20 2PZ -0.00256 0.00000 -0.00002 0.00000 0.00000 21 3S 0.00056 0.37490 -1.13901 1.33551 -0.77836 22 3PX 0.00045 0.27424 -0.73646 0.54758 -0.24899 23 3PY -0.00110 -0.45951 0.16900 0.40581 -0.05379 24 3PZ 0.02724 -0.00007 -0.00020 -0.00010 0.00010 25 4XX 0.00002 0.01044 0.01012 -0.02465 -0.03765 26 4YY 0.00007 0.03728 0.06193 0.13239 -0.04856 27 4ZZ -0.00007 -0.03897 -0.05944 -0.09490 0.09767 28 4XY -0.00002 -0.02727 -0.00259 -0.03706 0.08263 29 4XZ 0.12661 -0.00012 -0.00024 -0.00007 0.00009 30 4YZ -0.03021 -0.00002 -0.00002 0.00010 -0.00023 31 3 N 1S 0.00003 0.03505 -0.06892 0.01339 0.02856 32 2S 0.00048 0.49374 -0.97923 0.09281 0.12708 33 2PX 0.00000 0.02996 -0.04154 0.01425 -0.13978 34 2PY -0.00004 0.03796 0.04210 0.07538 -0.24897 35 2PZ -0.00201 -0.00001 -0.00003 -0.00001 0.00003 36 3S -0.00198 -1.81674 4.90072 -0.57962 -2.39277 37 3PX 0.00036 -0.32416 1.32098 0.17994 -0.91990 38 3PY -0.00046 -0.62973 -0.03819 -1.03351 1.47009 39 3PZ -0.07600 0.00004 0.00036 0.00011 -0.00042 40 4XX 0.00005 0.15372 -0.19011 0.13652 -0.02254 41 4YY 0.00014 0.08513 -0.13713 -0.14268 0.08755 42 4ZZ -0.00004 -0.07048 0.01120 0.01695 0.00297 43 4XY 0.00001 -0.02400 -0.02355 -0.09762 0.14160 44 4XZ -0.01487 0.00000 -0.00001 0.00002 -0.00006 45 4YZ 0.09725 -0.00003 -0.00013 -0.00013 0.00015 46 4 C 1S -0.00001 -0.01996 0.00887 0.00500 0.03152 47 2S -0.00020 -0.53106 0.11896 0.25980 0.33835 48 2PX 0.00010 -0.09170 -0.10836 0.02560 0.14725 49 2PY -0.00009 -0.00339 -0.29880 -0.07463 0.16168 50 2PZ -0.01390 0.00001 -0.00002 0.00001 0.00000 51 3S 0.00014 1.35259 -4.63404 -1.98725 -4.70328 52 3PX -0.00074 -0.01766 2.13755 -1.22312 -4.11177 53 3PY 0.00061 0.02715 1.88372 1.08437 -4.20121 54 3PZ 0.19844 -0.00015 0.00008 -0.00012 0.00016 55 4XX 0.00002 0.03812 -0.03527 -0.09918 0.11596 56 4YY -0.00001 0.01053 -0.05606 -0.01087 -0.15153 57 4ZZ -0.00004 -0.05034 0.09181 0.10990 0.04316 58 4XY -0.00002 0.09415 -0.07285 0.21648 0.12383 59 4XZ 0.09435 -0.00005 0.00005 0.00008 -0.00012 60 4YZ -0.11003 0.00009 0.00006 -0.00003 0.00002 61 5 C 1S 0.00000 0.01978 0.02657 -0.00865 -0.05088 62 2S 0.00005 0.43187 0.29453 -0.13809 -0.53872 63 2PX -0.00004 0.11240 -0.02843 0.27437 -0.34092 64 2PY 0.00031 0.15342 0.36119 0.06241 -0.15700 65 2PZ 0.03206 -0.00002 -0.00002 0.00001 0.00000 66 3S -0.00039 -2.85572 -4.67655 1.01207 5.58048 67 3PX 0.00081 -1.17622 -1.49732 -2.40926 5.44804 68 3PY -0.00122 -1.32733 -4.35665 -0.35666 -2.49701 69 3PZ -0.07875 0.00003 0.00002 0.00002 -0.00011 70 4XX 0.00005 0.04180 0.02964 0.08503 0.00665 71 4YY -0.00001 -0.00487 -0.04185 -0.05637 -0.09492 72 4ZZ -0.00004 -0.03752 0.02105 0.01416 0.17175 73 4XY -0.00007 -0.06021 0.04970 -0.16109 -0.05226 74 4XZ 0.08712 0.00001 0.00008 -0.00001 0.00002 75 4YZ 0.24485 -0.00012 -0.00004 0.00000 0.00002 76 6 C 1S 0.00000 -0.00609 -0.02041 -0.00677 0.02000 77 2S 0.00028 -0.00956 -0.34842 0.09940 0.34901 78 2PX 0.00004 0.17521 0.09244 -0.10202 0.11668 79 2PY 0.00001 -0.06359 0.00730 -0.00924 0.00233 80 2PZ -0.00717 0.00001 0.00000 0.00000 0.00000 81 3S -0.00182 0.78268 3.27727 -0.28405 -4.01335 82 3PX -0.00128 -2.70460 -4.56711 -0.89500 -0.41471 83 3PY 0.00109 -0.20015 -0.23667 0.26573 2.38570 84 3PZ -0.08737 0.00004 -0.00002 -0.00004 0.00003 85 4XX -0.00001 0.01241 -0.04366 -0.14026 -0.15721 86 4YY 0.00000 -0.01750 0.01599 0.04795 -0.01902 87 4ZZ 0.00000 0.00453 0.03488 0.10365 0.15257 88 4XY -0.00001 -0.01478 0.06949 0.04775 0.02170 89 4XZ -0.29743 0.00009 -0.00004 0.00001 -0.00007 90 4YZ 0.18496 -0.00009 0.00002 0.00002 -0.00003 91 7 N 1S -0.00005 -0.08208 -0.02045 -0.04627 -0.04526 92 2S -0.00084 -1.23029 -0.17873 -0.65435 -0.33544 93 2PX 0.00007 -0.05161 -0.13024 0.27467 -0.21548 94 2PY 0.00019 -0.03435 -0.26917 -0.07102 -0.06301 95 2PZ 0.04646 -0.00001 0.00002 0.00000 0.00000 96 3S 0.00332 5.47266 1.54062 2.62818 2.95077 97 3PX -0.00077 0.29441 -0.04079 -1.78451 -0.02869 98 3PY -0.00035 -0.34773 2.26639 -0.30258 0.41551 99 3PZ 0.18538 -0.00011 -0.00004 0.00000 -0.00003 100 4XX -0.00012 -0.30764 -0.17719 -0.11589 -0.10486 101 4YY -0.00018 -0.24275 0.06956 -0.13488 -0.04112 102 4ZZ 0.00000 0.07168 0.02107 0.06963 0.05425 103 4XY -0.00001 -0.12811 -0.07110 0.16333 0.03138 104 4XZ 0.41460 -0.00016 0.00006 0.00000 0.00004 105 4YZ 0.30104 -0.00014 -0.00001 0.00002 -0.00003 106 8 C 1S 0.00000 0.00382 0.02246 0.01396 0.00067 107 2S -0.00001 0.15484 0.43345 0.40521 -0.04351 108 2PX 0.00001 0.05491 -0.17358 0.04005 0.15125 109 2PY 0.00006 0.17337 0.06538 -0.06869 0.04966 110 2PZ 0.00169 0.00000 0.00000 0.00000 0.00000 111 3S -0.00020 -0.79832 0.78274 -2.64274 -1.31562 112 3PX -0.00073 -1.33719 0.16737 2.12134 1.24643 113 3PY -0.00087 -3.08518 0.53474 0.04064 -0.47146 114 3PZ -0.07153 -0.00001 0.00002 -0.00001 -0.00003 115 4XX 0.00002 0.01435 -0.01529 -0.00847 -0.04740 116 4YY 0.00000 -0.01425 0.13028 -0.13967 -0.09383 117 4ZZ -0.00004 -0.00514 -0.08608 0.14964 0.14034 118 4XY 0.00005 0.04934 0.04720 -0.10589 -0.19829 119 4XZ -0.13672 0.00009 -0.00001 -0.00001 0.00002 120 4YZ -0.37891 0.00016 0.00001 -0.00001 -0.00001 121 9 N 1S 0.00001 0.04273 -0.02195 -0.08459 -0.04698 122 2S 0.00028 0.65232 -0.42696 -0.97427 -0.65086 123 2PX 0.00003 0.14020 0.09432 0.02687 -0.08557 124 2PY 0.00027 -0.06111 0.01503 0.04249 -0.19619 125 2PZ -0.04966 0.00002 0.00001 -0.00003 0.00003 126 3S -0.00046 -2.97403 1.36866 5.12290 3.55140 127 3PX -0.00054 -1.16707 -0.99070 -0.20616 0.37982 128 3PY -0.00120 0.18594 -0.63671 1.03494 2.59731 129 3PZ -0.09790 0.00010 -0.00005 0.00003 -0.00002 130 4XX 0.00017 0.07210 -0.01954 -0.27088 -0.29686 131 4YY -0.00002 0.27499 -0.16812 -0.14639 0.14163 132 4ZZ -0.00006 -0.09176 0.04041 0.13438 0.01642 133 4XY 0.00002 0.05885 0.02311 0.02658 -0.11137 134 4XZ 0.15513 -0.00005 0.00002 -0.00005 0.00007 135 4YZ 0.31948 -0.00018 0.00003 0.00007 -0.00009 136 10 O 1S -0.00001 -0.00979 0.00666 0.00513 0.00821 137 2S -0.00040 -0.16629 0.12945 0.01157 0.06517 138 2PX -0.00003 -0.10421 -0.05630 -0.06466 0.05157 139 2PY 0.00022 0.01134 -0.03084 0.03177 0.01970 140 2PZ -0.03061 0.00002 -0.00001 -0.00001 0.00001 141 3S 0.00060 0.44351 -0.59780 -0.09538 -0.55729 142 3PX 0.00027 0.65967 0.74254 0.23999 -0.01073 143 3PY -0.00047 -0.16095 0.22663 -0.00976 -0.03488 144 3PZ -0.00458 0.00000 0.00001 0.00001 -0.00001 145 4XX -0.00008 -0.01913 -0.06036 0.00233 -0.06370 146 4YY -0.00012 -0.06757 0.01697 0.01918 0.06511 147 4ZZ -0.00005 -0.03513 0.12595 0.00710 0.06816 148 4XY 0.00005 0.13042 0.06268 0.05388 -0.04885 149 4XZ -0.10540 0.00003 0.00000 0.00001 -0.00003 150 4YZ -0.08167 0.00004 -0.00001 -0.00001 0.00002 151 11 O 1S -0.00001 -0.00902 -0.00478 0.01154 0.02014 152 2S -0.00006 -0.20308 -0.06614 -0.10990 0.28337 153 2PX -0.00011 -0.03126 0.03399 0.16386 0.03454 154 2PY -0.00009 -0.18199 0.04899 -0.06325 0.05400 155 2PZ -0.01394 0.00000 0.00000 0.00000 -0.00001 156 3S 0.00037 0.47555 0.11398 -0.30061 -1.06540 157 3PX 0.00014 0.21505 -0.13032 -0.28626 0.19205 158 3PY 0.00038 0.91434 -0.12560 -0.10816 -0.18313 159 3PZ 0.01618 0.00000 0.00000 0.00000 0.00001 160 4XX 0.00003 0.03310 -0.03384 -0.03581 0.13955 161 4YY -0.00001 -0.13060 -0.00703 -0.01756 0.00363 162 4ZZ -0.00008 -0.04308 -0.01840 0.04515 0.06722 163 4XY 0.00004 0.08367 0.00664 -0.05566 -0.03053 164 4XZ -0.08766 0.00003 0.00001 0.00000 0.00000 165 4YZ -0.12322 0.00006 0.00000 -0.00001 0.00001 166 12 O 1S 0.00000 -0.00107 -0.00499 -0.00098 -0.00289 167 2S -0.00001 0.03459 -0.18875 0.06794 -0.05735 168 2PX 0.00003 0.03246 -0.10191 0.05345 -0.00154 169 2PY -0.00006 -0.07035 0.00759 0.03188 0.03163 170 2PZ 0.03383 -0.00004 -0.00007 -0.00003 0.00002 171 3S 0.00012 -0.01555 0.27136 -0.06885 0.16588 172 3PX -0.00005 -0.07122 0.24172 -0.08986 0.08288 173 3PY 0.00034 0.20120 -0.05488 -0.15495 0.04676 174 3PZ 0.00287 0.00002 0.00005 0.00004 -0.00004 175 4XX -0.00001 0.00994 -0.04008 -0.01402 -0.00069 176 4YY -0.00001 0.01348 0.01411 0.03519 -0.06357 177 4ZZ -0.00001 -0.01426 -0.09840 0.00530 0.03340 178 4XY -0.00007 -0.02788 0.00834 0.05830 -0.08743 179 4XZ -0.07557 0.00007 0.00013 0.00002 -0.00002 180 4YZ -0.02187 0.00000 0.00001 0.00004 -0.00011 181 13 H 1S -0.00033 0.19974 -0.22017 -0.16432 0.22328 182 2S -0.00038 0.16548 -0.18215 -0.04091 0.34350 183 14 H 1S 0.00004 -0.25854 -0.36930 0.18653 -0.39519 184 2S 0.00006 -0.21053 -0.28267 0.21915 -0.33652 185 15 H 1S -0.00028 -0.01388 -0.44258 0.17598 -0.28418 186 2S -0.00033 -0.00404 -0.36546 0.05149 -0.23716 187 16 H 1S 0.00004 -0.03628 -0.40304 -0.10977 0.48205 188 2S 0.00008 -0.06068 -0.23720 -0.17696 0.37968 121 122 123 124 125 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.63757 1.68052 1.71941 1.73682 1.75019 1 1 N 1S -0.06836 0.01160 0.04277 -0.00001 0.01634 2 2S -0.91467 0.28692 0.38235 -0.00016 0.22622 3 2PX 0.00632 -0.00567 -0.04301 0.00001 -0.03628 4 2PY 0.14038 -0.08228 -0.00893 0.00001 0.02352 5 2PZ 0.00004 0.00000 0.00002 0.08830 0.00002 6 3S 4.96978 -0.99349 -3.14649 0.00103 -1.84569 7 3PX 0.84084 -0.56336 -0.99406 0.00038 -0.61326 8 3PY -2.56155 -0.05693 0.30948 -0.00009 0.12046 9 3PZ -0.00018 -0.00002 -0.00022 -0.31678 -0.00012 10 4XX -0.28153 -0.08407 0.09152 0.00005 0.12163 11 4YY -0.22361 0.16490 -0.08768 -0.00002 -0.08597 12 4ZZ 0.27364 0.03650 0.11935 -0.00008 0.01312 13 4XY -0.09642 -0.06600 0.13334 0.00003 -0.08594 14 4XZ -0.00001 -0.00003 -0.00008 -0.31527 -0.00008 15 4YZ -0.00003 -0.00003 0.00001 0.20273 0.00002 16 2 C 1S 0.00992 0.01909 0.00465 0.00000 -0.01640 17 2S 0.15816 0.42210 0.03322 0.00000 -0.35341 18 2PX 0.00531 0.03695 0.09200 -0.00004 0.04573 19 2PY -0.16052 0.00538 0.01900 -0.00002 0.03067 20 2PZ 0.00000 -0.00001 0.00001 0.01608 0.00000 21 3S -1.78389 0.24228 -2.32454 0.00077 -0.77842 22 3PX -0.60043 -2.45494 1.18942 -0.00071 2.58614 23 3PY -1.01870 -0.01548 0.97365 -0.00017 0.08530 24 3PZ 0.00012 0.00009 0.00017 0.07568 -0.00003 25 4XX -0.01987 0.18707 -0.25201 0.00008 -0.21008 26 4YY -0.16732 -0.36528 -0.03505 0.00002 0.17114 27 4ZZ 0.21751 0.16522 0.36194 -0.00014 0.13181 28 4XY -0.12027 0.10049 0.15690 0.00003 -0.13938 29 4XZ 0.00005 -0.00001 0.00015 0.04790 0.00005 30 4YZ 0.00020 -0.00001 -0.00007 0.04123 0.00001 31 3 N 1S 0.02411 -0.04702 -0.03881 0.00001 -0.01081 32 2S 0.41927 -0.34898 -0.47427 0.00011 -0.22062 33 2PX -0.09773 0.08773 -0.01805 -0.00004 0.11594 34 2PY 0.21380 0.11750 -0.04262 -0.00002 -0.05413 35 2PZ -0.00002 0.00001 0.00003 -0.05409 -0.00001 36 3S -2.10908 3.56404 3.18221 -0.00077 1.21031 37 3PX -0.32948 0.63175 0.13932 -0.00004 0.46047 38 3PY -1.41732 0.82969 1.52379 -0.00016 0.05711 39 3PZ 0.00010 0.00012 -0.00014 0.14294 0.00003 40 4XX 0.05954 -0.24792 -0.15203 -0.00005 0.01935 41 4YY 0.00178 0.01490 -0.28336 0.00016 -0.16708 42 4ZZ 0.09436 0.17227 0.32863 -0.00009 0.07695 43 4XY -0.12451 0.09206 0.16980 0.00002 -0.02672 44 4XZ 0.00001 0.00003 0.00005 0.16883 0.00004 45 4YZ -0.00003 0.00000 -0.00005 0.12072 -0.00001 46 4 C 1S -0.02536 -0.00105 0.03198 -0.00001 -0.00728 47 2S -0.28815 0.01534 0.34798 -0.00013 -0.06088 48 2PX 0.03627 -0.17538 -0.13482 0.00005 -0.24211 49 2PY 0.04841 0.01766 0.01539 -0.00003 0.06184 50 2PZ 0.00000 -0.00001 0.00000 0.00334 -0.00001 51 3S 4.68587 -0.92265 -1.84490 0.00020 0.98056 52 3PX -3.38771 3.56239 4.34813 -0.00120 3.04453 53 3PY 3.29565 -0.18885 -2.23288 0.00016 0.74051 54 3PZ -0.00028 0.00010 0.00017 -0.44023 0.00004 55 4XX -0.13656 -0.05713 -0.03272 0.00005 0.02010 56 4YY 0.06936 -0.11945 -0.03436 -0.00002 -0.02600 57 4ZZ 0.20247 0.21311 0.02358 -0.00003 0.01615 58 4XY 0.06710 -0.18928 0.06023 -0.00004 -0.00531 59 4XZ 0.00006 -0.00002 -0.00009 -0.01250 -0.00001 60 4YZ -0.00004 -0.00001 -0.00009 -0.22395 -0.00006 61 5 C 1S 0.02731 -0.00989 -0.00859 0.00000 0.02124 62 2S 0.35767 -0.14366 0.11778 0.00002 0.01075 63 2PX -0.10986 0.07674 0.22245 -0.00001 -0.09047 64 2PY 0.06074 -0.06533 -0.02337 -0.00001 -0.12453 65 2PZ -0.00002 0.00001 0.00001 0.03222 0.00002 66 3S -4.94862 1.66945 2.91257 -0.00026 -0.53926 67 3PX 3.94963 -2.19837 -3.53313 0.00114 -1.46002 68 3PY 3.97184 -0.45736 -1.31959 0.00003 1.20801 69 3PZ 0.00042 -0.00006 0.00000 0.66878 0.00004 70 4XX -0.15005 -0.01042 -0.01520 0.00000 0.13587 71 4YY -0.02548 -0.06505 0.02071 0.00000 -0.07176 72 4ZZ 0.17427 0.15223 0.07262 0.00000 -0.10596 73 4XY -0.07383 0.15892 -0.23638 -0.00002 0.07949 74 4XZ -0.00011 0.00002 0.00003 0.20258 0.00005 75 4YZ 0.00001 -0.00001 0.00002 0.08589 0.00003 76 6 C 1S -0.00065 0.01551 0.00186 0.00000 -0.00283 77 2S -0.22152 0.35421 0.26202 0.00008 -0.08306 78 2PX 0.03158 -0.03256 -0.14749 0.00001 -0.01303 79 2PY 0.10975 -0.08359 -0.12576 0.00001 0.00680 80 2PZ 0.00001 0.00000 0.00000 -0.03081 -0.00001 81 3S -2.56980 -0.04068 0.93001 -0.00047 0.41122 82 3PX 1.45089 -0.22117 -0.17299 0.00007 0.26274 83 3PY -0.23820 0.51252 -0.41936 0.00059 -0.79921 84 3PZ -0.00021 0.00000 -0.00003 -0.36190 -0.00005 85 4XX 0.00177 -0.05299 -0.07776 -0.00006 0.03884 86 4YY -0.00587 -0.00247 0.03675 0.00005 -0.03288 87 4ZZ 0.05879 0.06802 0.06784 0.00000 0.01601 88 4XY -0.13819 0.11874 -0.17089 -0.00001 0.20679 89 4XZ 0.00011 0.00000 0.00004 0.36852 0.00006 90 4YZ 0.00007 0.00001 0.00003 0.18087 0.00004 91 7 N 1S 0.00753 -0.02021 0.01491 0.00000 -0.00722 92 2S 0.02034 -0.35236 -0.01334 0.00000 -0.07502 93 2PX 0.10413 0.03145 0.11115 -0.00003 -0.10526 94 2PY -0.06195 0.14657 -0.06901 -0.00001 0.21801 95 2PZ -0.00002 0.00000 0.00001 0.01852 0.00000 96 3S -0.14723 1.68059 -0.69793 0.00018 0.53497 97 3PX -0.16632 -0.61317 -0.28203 0.00006 -0.04537 98 3PY -0.26375 -0.82735 0.43127 0.00009 -0.91297 99 3PZ 0.00006 -0.00001 -0.00001 -0.04801 -0.00001 100 4XX 0.09658 -0.11458 0.01193 0.00002 -0.14186 101 4YY -0.09601 -0.06495 -0.05664 -0.00001 0.09780 102 4ZZ 0.03820 0.12980 0.04569 -0.00002 0.01651 103 4XY 0.00817 0.10784 -0.07632 -0.00001 0.11694 104 4XZ -0.00004 -0.00001 0.00000 0.08789 0.00001 105 4YZ 0.00003 -0.00001 0.00000 0.10929 0.00001 106 8 C 1S 0.01483 0.01437 -0.00180 0.00000 0.01327 107 2S 0.27664 0.26756 -0.07298 -0.00007 0.40912 108 2PX -0.08406 -0.01205 -0.01179 0.00001 -0.07609 109 2PY 0.03361 -0.03711 0.04996 0.00000 -0.04870 110 2PZ 0.00001 0.00000 0.00000 0.00950 0.00000 111 3S 0.49280 -0.40944 0.03739 -0.00011 0.86683 112 3PX 1.04758 0.80153 -0.61607 -0.00025 1.95111 113 3PY -0.72551 -1.06858 0.82327 0.00011 -1.52227 114 3PZ -0.00004 -0.00001 0.00005 0.07045 0.00001 115 4XX 0.09426 0.03073 -0.05674 -0.00001 0.02416 116 4YY -0.14704 -0.06312 0.06775 0.00001 0.00763 117 4ZZ 0.07240 0.03739 0.00837 0.00002 -0.11708 118 4XY -0.02176 -0.10905 0.10463 0.00003 -0.24765 119 4XZ 0.00000 -0.00001 -0.00002 -0.02805 -0.00003 120 4YZ 0.00002 -0.00001 0.00000 0.09477 0.00000 121 9 N 1S -0.02395 0.02708 0.03758 -0.00001 0.01311 122 2S -0.12279 0.39605 0.43178 -0.00013 0.38345 123 2PX -0.10585 0.17481 -0.07000 0.00000 0.22268 124 2PY 0.15571 0.06781 0.00142 -0.00004 0.11619 125 2PZ -0.00003 0.00001 0.00002 -0.04319 0.00001 126 3S 2.22610 -2.17222 -3.27654 0.00071 -1.68066 127 3PX -0.75986 0.16535 1.21255 -0.00017 -0.21413 128 3PY -0.05723 -0.65506 -0.67539 0.00026 -0.68835 129 3PZ 0.00009 -0.00004 -0.00009 0.14008 -0.00005 130 4XX -0.08375 0.08741 0.14608 -0.00001 0.02273 131 4YY -0.14088 0.04098 0.03353 -0.00003 0.11424 132 4ZZ 0.17586 0.00324 -0.03615 0.00000 -0.04937 133 4XY 0.11138 -0.00674 0.00016 -0.00002 -0.00285 134 4XZ -0.00006 0.00001 0.00003 -0.08688 -0.00001 135 4YZ 0.00005 -0.00002 -0.00005 0.09593 0.00000 136 10 O 1S -0.01110 0.00602 -0.00293 0.00001 -0.01023 137 2S -0.21629 0.00284 -0.11821 0.00011 -0.14923 138 2PX 0.07062 -0.07642 0.11422 0.00002 -0.13766 139 2PY 0.01030 0.04157 0.02776 0.00003 -0.00012 140 2PZ -0.00003 -0.00001 -0.00001 -0.08534 -0.00002 141 3S 0.90731 -0.24021 0.32223 -0.00048 0.64818 142 3PX -0.21883 0.11445 -0.15031 -0.00002 0.14540 143 3PY -0.26185 -0.01634 -0.08903 0.00011 -0.15287 144 3PZ 0.00007 0.00001 0.00002 0.14252 0.00003 145 4XX 0.09035 -0.08610 -0.11033 -0.00004 -0.00785 146 4YY -0.07229 0.00838 -0.05995 0.00004 -0.04390 147 4ZZ -0.14288 0.10293 0.10543 0.00006 -0.04419 148 4XY 0.08317 -0.07889 0.19181 0.00001 -0.16502 149 4XZ 0.00004 0.00001 0.00008 0.64003 0.00014 150 4YZ -0.00004 -0.00001 -0.00003 -0.19294 -0.00004 151 11 O 1S 0.03171 0.02271 -0.01822 -0.00001 0.05745 152 2S 0.53580 0.24849 -0.27466 -0.00009 0.88528 153 2PX -0.06628 0.05128 -0.03736 -0.00001 0.07300 154 2PY -0.02427 -0.05009 0.00512 0.00001 0.03368 155 2PZ 0.00000 0.00000 0.00001 0.03575 0.00001 156 3S -1.88626 -1.16593 1.10084 0.00038 -3.43684 157 3PX 0.50348 0.27823 -0.26037 -0.00008 0.80891 158 3PY -0.19611 0.00838 0.10526 0.00005 -0.43218 159 3PZ 0.00000 0.00000 -0.00001 -0.04894 -0.00003 160 4XX 0.08203 0.11258 -0.07920 -0.00003 0.37919 161 4YY 0.06585 -0.06708 -0.03391 0.00001 -0.07779 162 4ZZ 0.21082 0.13392 -0.05214 -0.00004 0.23781 163 4XY -0.14536 -0.02600 0.06024 0.00001 -0.05949 164 4XZ 0.00001 0.00000 0.00002 0.11251 0.00001 165 4YZ 0.00001 -0.00001 -0.00001 0.07634 -0.00004 166 12 O 1S -0.00377 0.05784 -0.04804 0.00002 -0.05929 167 2S -0.16314 0.87100 -0.76646 0.00034 -0.86234 168 2PX -0.03066 -0.02799 0.03620 -0.00002 0.09975 169 2PY -0.12025 0.03386 0.13182 0.00002 -0.04128 170 2PZ 0.00003 0.00000 0.00005 0.02664 0.00002 171 3S 0.34256 -3.27832 2.90784 -0.00132 3.49264 172 3PX 0.19815 -0.86315 0.88956 -0.00037 0.88393 173 3PY 0.33770 -0.20417 -0.21612 -0.00003 0.16881 174 3PZ -0.00005 0.00004 -0.00013 -0.03812 -0.00007 175 4XX -0.04684 0.31391 -0.25958 0.00014 -0.34326 176 4YY -0.12041 -0.14387 -0.28297 0.00009 0.01757 177 4ZZ 0.09402 0.40581 0.08299 -0.00002 -0.20751 178 4XY 0.01103 0.07719 -0.07973 -0.00009 0.08956 179 4XZ -0.00005 0.00002 -0.00006 -0.06040 -0.00002 180 4YZ 0.00013 -0.00003 -0.00016 -0.06709 -0.00006 181 13 H 1S -0.09079 -0.02849 0.08011 0.00003 -0.12422 182 2S -0.04793 -0.10970 -0.05729 0.00004 -0.16707 183 14 H 1S 0.03847 0.10892 0.12542 -0.00006 0.08829 184 2S 0.03292 0.18786 0.04988 -0.00005 0.05586 185 15 H 1S 0.38385 -0.06070 0.25143 -0.00006 0.06093 186 2S 0.45850 -0.07498 -0.01140 -0.00001 0.07373 187 16 H 1S -0.18263 -0.12238 0.24427 -0.00005 0.04759 188 2S -0.25515 0.00883 0.28995 -0.00002 0.06485 126 127 128 129 130 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.77011 1.77735 1.78710 1.79403 1.80218 1 1 N 1S -0.00715 0.00001 0.00001 0.02613 0.00648 2 2S -0.00073 0.00007 -0.00016 -0.02009 0.28820 3 2PX 0.16811 -0.00006 0.00000 0.11223 -0.04612 4 2PY -0.02430 0.00003 0.00017 0.17331 -0.17943 5 2PZ 0.00002 0.00129 0.04493 0.00000 0.00004 6 3S 0.67443 -0.00092 -0.00015 -1.34871 -0.98784 7 3PX -0.02193 -0.00022 -0.00006 0.06179 -0.35023 8 3PY 0.11068 0.00004 -0.00055 -0.04777 0.64729 9 3PZ 0.00001 0.01247 -0.13066 -0.00008 -0.00010 10 4XX -0.04841 0.00006 0.00012 -0.04664 -0.01821 11 4YY -0.08194 0.00003 0.00000 0.16298 0.00369 12 4ZZ 0.15065 -0.00009 -0.00018 -0.11735 0.10466 13 4XY -0.01751 0.00003 0.00003 0.18750 0.05624 14 4XZ 0.00003 0.11107 0.08008 -0.00003 0.00011 15 4YZ 0.00013 0.04624 0.24680 -0.00003 0.00023 16 2 C 1S 0.01115 -0.00001 -0.00002 -0.00914 0.01721 17 2S 0.18688 -0.00009 -0.00020 -0.03158 0.16649 18 2PX 0.18277 -0.00004 -0.00001 -0.03298 -0.04113 19 2PY -0.03828 0.00000 -0.00008 -0.07154 0.10177 20 2PZ -0.00002 -0.00601 0.00687 0.00000 0.00003 21 3S -0.09877 -0.00016 -0.00013 0.80394 -0.09504 22 3PX 1.00558 0.00012 0.00060 -0.40541 -0.93826 23 3PY -0.18274 0.00027 0.00037 0.86290 -0.28138 24 3PZ -0.00016 -0.02800 -0.01149 -0.00003 0.00013 25 4XX -0.12019 0.00001 -0.00005 -0.02298 0.05559 26 4YY 0.04347 -0.00001 0.00005 0.12006 -0.06928 27 4ZZ 0.13728 0.00000 0.00001 -0.15187 -0.02511 28 4XY -0.02786 0.00006 0.00015 0.36381 -0.09371 29 4XZ -0.00006 -0.01831 -0.01772 -0.00003 0.00004 30 4YZ 0.00011 0.06913 0.14689 0.00000 0.00003 31 3 N 1S 0.03027 -0.00002 -0.00002 -0.02603 0.00671 32 2S 0.47443 -0.00019 -0.00012 0.09320 -0.11600 33 2PX -0.01400 0.00000 -0.00008 -0.14891 0.05782 34 2PY 0.12861 -0.00004 0.00002 0.15367 -0.10164 35 2PZ -0.00005 -0.02976 -0.04146 0.00000 0.00000 36 3S -2.85727 0.00131 0.00132 0.82147 0.08592 37 3PX -0.52070 0.00019 0.00037 0.34535 -0.04387 38 3PY -1.46811 0.00049 -0.00003 -0.26798 0.85606 39 3PZ 0.00014 0.10394 0.11428 0.00011 -0.00019 40 4XX 0.12900 -0.00008 -0.00012 -0.05675 0.01621 41 4YY -0.09176 0.00003 0.00008 -0.02031 -0.06111 42 4ZZ 0.07515 0.00000 -0.00002 0.06029 0.04794 43 4XY -0.05595 0.00009 0.00023 0.11773 -0.14157 44 4XZ -0.00006 0.00396 -0.17823 0.00004 -0.00022 45 4YZ 0.00013 0.12842 0.23669 0.00000 0.00013 46 4 C 1S 0.00391 0.00000 0.00000 0.00015 0.00604 47 2S 0.06564 -0.00001 -0.00007 -0.16461 0.05652 48 2PX 0.14059 -0.00009 -0.00014 -0.00970 0.08077 49 2PY -0.04391 0.00001 -0.00006 -0.09609 0.06408 50 2PZ 0.00000 0.00909 0.01683 -0.00002 0.00005 51 3S 1.61579 -0.00060 0.00010 0.33702 -1.22246 52 3PX -3.78120 0.00191 0.00195 0.53885 -0.21231 53 3PY 1.88081 -0.00078 -0.00009 0.88011 -0.75729 54 3PZ -0.00022 -0.07524 -0.01110 -0.00007 0.00025 55 4XX 0.00614 0.00004 0.00019 0.01114 -0.19927 56 4YY -0.10097 -0.00001 -0.00017 -0.02768 0.19710 57 4ZZ 0.10757 -0.00005 -0.00004 -0.00949 0.00720 58 4XY 0.02150 -0.00004 -0.00013 -0.06503 0.14217 59 4XZ 0.00005 -0.02439 0.02732 0.00000 -0.00006 60 4YZ 0.00007 0.13133 0.04583 -0.00002 0.00004 61 5 C 1S 0.02179 -0.00001 -0.00002 0.00377 0.01146 62 2S 0.25323 -0.00012 -0.00011 0.18646 0.02835 63 2PX -0.17453 0.00009 0.00009 0.01082 0.01243 64 2PY -0.14876 0.00001 -0.00009 -0.08826 0.05324 65 2PZ -0.00001 -0.02188 -0.01185 0.00000 -0.00002 66 3S -2.48356 0.00148 0.00207 -1.84281 -0.89609 67 3PX 1.52060 -0.00094 0.00082 -1.76684 -2.49571 68 3PY 1.71199 -0.00049 0.00044 0.53813 -1.08963 69 3PZ 0.00006 -0.10713 0.06800 0.00004 -0.00014 70 4XX -0.09312 0.00010 0.00024 -0.12388 -0.21045 71 4YY -0.01473 -0.00002 -0.00009 0.13394 0.09660 72 4ZZ 0.08360 -0.00006 -0.00011 0.00243 0.09947 73 4XY 0.16691 -0.00009 -0.00009 -0.01331 -0.05007 74 4XZ 0.00001 -0.04202 -0.01789 -0.00001 0.00001 75 4YZ 0.00004 0.04474 0.08841 -0.00006 0.00017 76 6 C 1S 0.00041 0.00000 0.00002 -0.01984 -0.02137 77 2S -0.14744 0.00013 0.00052 -0.41058 -0.43105 78 2PX 0.14976 -0.00007 -0.00001 -0.10015 -0.09236 79 2PY -0.03780 0.00002 0.00004 0.00643 -0.09798 80 2PZ 0.00000 0.00716 0.00127 0.00000 0.00000 81 3S -0.17789 0.00000 -0.00049 0.81045 0.50852 82 3PX 0.55600 -0.00003 0.00081 0.16028 -1.29334 83 3PY -0.86539 0.00042 0.00318 -2.88577 -3.75385 84 3PZ 0.00003 0.18025 -0.07421 0.00000 0.00009 85 4XX 0.21278 -0.00012 -0.00029 0.19945 0.18811 86 4YY -0.16931 0.00010 0.00034 -0.19054 -0.34888 87 4ZZ -0.00363 -0.00001 -0.00015 0.06963 0.28353 88 4XY 0.11112 -0.00003 -0.00004 -0.03756 0.04021 89 4XZ 0.00004 -0.00878 0.01225 0.00000 -0.00002 90 4YZ -0.00001 -0.08555 0.02863 0.00001 -0.00001 91 7 N 1S 0.02341 -0.00001 -0.00002 0.01374 0.00838 92 2S 0.12612 -0.00008 -0.00013 0.01982 0.12690 93 2PX -0.07643 0.00002 -0.00006 0.03523 0.07676 94 2PY 0.23766 -0.00004 0.00004 0.00557 -0.11414 95 2PZ 0.00001 0.04878 -0.01961 -0.00001 0.00001 96 3S -1.43426 0.00064 0.00121 -0.68724 -0.95437 97 3PX 0.87662 -0.00035 -0.00032 0.37138 -0.04358 98 3PY -0.51109 0.00003 -0.00053 -0.21333 1.04269 99 3PZ -0.00003 -0.16210 0.06354 0.00004 -0.00003 100 4XX -0.13107 0.00005 0.00013 -0.03950 -0.16619 101 4YY 0.11704 -0.00006 -0.00014 0.06603 0.19972 102 4ZZ 0.05701 -0.00001 -0.00001 -0.01573 -0.03235 103 4XY -0.05179 0.00003 0.00004 -0.03512 0.02325 104 4XZ 0.00004 0.13412 -0.04251 -0.00004 0.00006 105 4YZ 0.00006 0.22655 -0.09382 0.00000 -0.00008 106 8 C 1S -0.00619 0.00000 0.00000 0.01318 -0.01076 107 2S -0.23282 0.00011 0.00007 0.33797 -0.09278 108 2PX -0.01025 -0.00002 -0.00012 -0.05297 0.20356 109 2PY -0.07295 0.00003 -0.00002 0.03799 0.03262 110 2PZ 0.00000 -0.00327 -0.00157 0.00000 -0.00001 111 3S -1.34079 0.00048 -0.00002 -0.09090 1.16051 112 3PX -2.31608 0.00095 0.00017 1.10017 0.89602 113 3PY 1.24674 -0.00058 -0.00050 -0.60773 0.09548 114 3PZ 0.00001 -0.03468 -0.00536 -0.00004 0.00004 115 4XX -0.30332 0.00009 0.00003 -0.02686 0.09765 116 4YY 0.19298 -0.00006 -0.00008 0.01010 0.10053 117 4ZZ 0.20443 -0.00007 0.00006 -0.03163 -0.28835 118 4XY -0.00572 -0.00001 0.00004 -0.12260 -0.07683 119 4XZ 0.00003 0.09434 -0.01783 0.00000 -0.00002 120 4YZ 0.00004 0.13768 -0.03833 0.00000 -0.00001 121 9 N 1S -0.03014 0.00002 0.00002 -0.00643 -0.01498 122 2S -0.14970 0.00009 0.00015 -0.13793 -0.13562 123 2PX 0.17511 -0.00001 0.00006 0.13317 -0.07683 124 2PY 0.08913 -0.00003 -0.00002 -0.01701 -0.05382 125 2PZ -0.00004 -0.05584 0.01712 -0.00001 0.00003 126 3S 2.07474 -0.00110 -0.00145 0.57303 0.66203 127 3PX -1.16548 0.00043 0.00024 -0.27584 0.04019 128 3PY -0.05848 -0.00007 -0.00061 0.27899 0.87128 129 3PZ 0.00012 0.19206 -0.04115 0.00005 -0.00012 130 4XX -0.08468 0.00006 0.00005 -0.03731 -0.01854 131 4YY -0.12372 0.00002 0.00002 -0.02536 0.08150 132 4ZZ 0.18925 -0.00007 -0.00006 0.04911 -0.07685 133 4XY -0.14149 0.00003 -0.00006 -0.02031 0.13452 134 4XZ -0.00001 0.15878 -0.06136 -0.00005 0.00009 135 4YZ 0.00012 0.26613 -0.08614 0.00003 -0.00015 136 10 O 1S -0.01626 0.00001 0.00006 -0.04866 -0.07274 137 2S -0.15753 0.00005 0.00082 -0.74043 -0.98605 138 2PX -0.08432 0.00003 0.00004 0.01148 -0.02366 139 2PY -0.09656 0.00007 0.00017 -0.07223 -0.18349 140 2PZ 0.00001 0.05499 -0.01778 0.00000 0.00001 141 3S 0.87149 -0.00039 -0.00357 3.00606 4.26183 142 3PX 0.05189 -0.00004 -0.00010 -0.08734 0.12169 143 3PY -0.19062 0.00007 0.00086 -0.72546 -1.02909 144 3PZ -0.00002 -0.09237 0.03334 0.00001 -0.00002 145 4XX 0.10610 -0.00006 -0.00003 0.05810 -0.14384 146 4YY -0.07292 0.00003 0.00032 -0.28470 -0.37055 147 4ZZ -0.12374 0.00006 0.00020 -0.20813 -0.07280 148 4XY -0.12170 0.00004 0.00006 0.00079 -0.01897 149 4XZ 0.00007 -0.06163 0.10251 -0.00011 0.00027 150 4YZ 0.00002 0.11759 -0.02967 -0.00001 0.00002 151 11 O 1S -0.06214 0.00003 0.00001 0.02106 0.02452 152 2S -1.04952 0.00044 0.00022 0.33963 0.20949 153 2PX 0.06308 -0.00003 -0.00009 0.05079 0.13878 154 2PY 0.12538 -0.00003 -0.00001 0.03738 -0.04475 155 2PZ 0.00000 -0.00832 -0.00121 0.00000 0.00001 156 3S 3.93885 -0.00162 -0.00059 -1.37259 -1.26265 157 3PX -1.05792 0.00043 0.00024 0.25419 0.20209 158 3PY 0.33362 -0.00015 0.00001 -0.21971 -0.22524 159 3PZ 0.00002 0.01547 0.00201 0.00000 -0.00003 160 4XX -0.14042 0.00009 0.00000 0.12584 0.13043 161 4YY -0.31055 0.00008 -0.00002 -0.16060 0.27461 162 4ZZ -0.16561 0.00008 0.00013 0.22591 -0.26482 163 4XY 0.27450 -0.00010 -0.00012 -0.08348 0.12678 164 4XZ 0.00008 0.36180 -0.14626 -0.00003 -0.00004 165 4YZ 0.00016 0.71469 -0.26722 -0.00003 -0.00011 166 12 O 1S -0.02105 0.00000 -0.00001 0.01360 0.01789 167 2S -0.26171 -0.00008 -0.00018 0.16937 0.23280 168 2PX 0.07842 -0.00002 0.00001 -0.05713 -0.02755 169 2PY -0.00538 0.00004 0.00011 0.22039 -0.07345 170 2PZ -0.00004 -0.00722 -0.00126 -0.00001 0.00003 171 3S 1.20234 0.00025 0.00077 -0.74843 -1.02586 172 3PX 0.27568 0.00008 0.00020 -0.15604 -0.23900 173 3PY 0.10440 -0.00009 -0.00017 -0.44634 0.09120 174 3PZ 0.00005 0.01247 0.00459 0.00003 -0.00003 175 4XX -0.10472 -0.00001 -0.00002 0.14388 0.04540 176 4YY -0.20547 0.00001 0.00002 0.14010 -0.01847 177 4ZZ 0.14673 -0.00005 -0.00012 -0.17327 0.12426 178 4XY -0.01266 -0.00003 -0.00020 -0.41576 0.19678 179 4XZ 0.00002 -0.00649 -0.09334 0.00001 -0.00013 180 4YZ 0.00040 0.30582 0.82857 -0.00001 0.00063 181 13 H 1S -0.09417 0.00004 -0.00006 0.05353 0.14696 182 2S 0.07668 -0.00005 -0.00017 0.02896 0.20765 183 14 H 1S 0.10220 -0.00003 -0.00005 0.03850 0.01383 184 2S 0.05067 -0.00001 -0.00005 0.00630 0.01921 185 15 H 1S -0.08553 0.00006 0.00016 0.13053 -0.09823 186 2S -0.03804 0.00000 0.00009 0.02780 -0.11228 187 16 H 1S -0.06823 -0.00002 -0.00024 -0.14421 0.34177 188 2S -0.26885 0.00009 0.00000 -0.00435 0.17694 131 132 133 134 135 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.81896 1.83072 1.84103 1.85666 1.88601 1 1 N 1S 0.00710 0.00049 -0.00001 0.01252 0.00000 2 2S 0.04201 0.32121 0.00006 0.07345 -0.00024 3 2PX 0.21509 0.03540 -0.00001 -0.07027 0.00004 4 2PY 0.11001 -0.12640 -0.00007 -0.07987 0.00010 5 2PZ -0.00001 -0.00001 0.06791 0.00001 0.01493 6 3S -0.34880 -1.01729 0.00050 -1.15751 0.00063 7 3PX 0.02619 -0.11529 0.00016 -0.48433 0.00006 8 3PY 0.34148 0.51326 -0.00062 1.20145 0.00024 9 3PZ 0.00006 0.00003 -0.27089 0.00007 -0.13478 10 4XX -0.01194 -0.02671 0.00005 0.14300 -0.00004 11 4YY -0.00116 -0.01312 -0.00014 0.04869 0.00011 12 4ZZ 0.02264 0.09673 0.00010 -0.17601 -0.00010 13 4XY 0.04400 0.02713 0.00005 -0.03669 -0.00002 14 4XZ -0.00005 0.00012 -0.30048 -0.00016 -0.03904 15 4YZ -0.00003 0.00000 0.20312 0.00007 0.13105 16 2 C 1S 0.00202 -0.01080 -0.00001 0.01364 0.00001 17 2S 0.00541 -0.27553 -0.00025 0.28675 0.00022 18 2PX 0.12771 -0.05103 -0.00009 0.08181 0.00005 19 2PY -0.02577 0.06966 -0.00003 0.07107 0.00006 20 2PZ -0.00003 0.00001 0.00286 -0.00005 0.07142 21 3S -0.07415 0.37998 0.00025 -0.56653 -0.00043 22 3PX 1.49360 0.81100 -0.00015 0.49916 -0.00060 23 3PY 0.67722 0.02907 -0.00045 0.27443 0.00017 24 3PZ -0.00019 0.00007 0.00305 -0.00033 0.26242 25 4XX -0.17937 -0.04321 0.00001 0.01331 -0.00003 26 4YY 0.11069 0.05923 0.00001 -0.03657 0.00006 27 4ZZ 0.12953 0.01563 -0.00002 -0.00033 -0.00008 28 4XY 0.16524 -0.09744 -0.00015 0.01149 0.00012 29 4XZ -0.00005 0.00005 -0.00844 -0.00014 0.10775 30 4YZ 0.00000 -0.00004 0.06210 0.00002 -0.04629 31 3 N 1S -0.00168 -0.00046 0.00001 0.00148 -0.00001 32 2S 0.45700 -0.02994 0.00001 -0.14931 -0.00018 33 2PX 0.06946 0.15928 0.00007 -0.01166 -0.00010 34 2PY 0.21223 -0.08361 -0.00010 -0.05040 0.00005 35 2PZ -0.00002 0.00004 -0.06061 -0.00010 0.08211 36 3S -1.25642 0.17804 -0.00046 0.06666 0.00098 37 3PX -0.51055 0.00533 0.00009 -0.43863 0.00021 38 3PY -1.06449 0.73998 0.00042 -0.10985 0.00013 39 3PZ 0.00016 -0.00022 0.23476 0.00048 -0.43615 40 4XX 0.09548 -0.08389 -0.00017 0.13396 0.00026 41 4YY -0.10894 0.03459 0.00014 0.01233 -0.00023 42 4ZZ 0.08283 0.05996 0.00006 -0.18159 -0.00007 43 4XY 0.04322 -0.05102 -0.00007 0.06733 -0.00003 44 4XZ 0.00005 -0.00013 0.19401 0.00025 -0.34257 45 4YZ 0.00002 -0.00005 0.21473 0.00036 -0.39218 46 4 C 1S -0.00260 0.01999 0.00001 -0.01286 -0.00001 47 2S 0.01444 0.30029 0.00008 -0.11121 -0.00021 48 2PX 0.08952 -0.07567 -0.00007 0.09928 0.00014 49 2PY -0.03011 0.07257 0.00008 -0.02782 -0.00014 50 2PZ -0.00002 0.00004 -0.06287 -0.00010 0.14447 51 3S 0.25464 -0.79413 0.00064 -0.47930 -0.00046 52 3PX -1.05082 1.65391 -0.00012 0.04961 0.00034 53 3PY 0.39734 -1.90034 -0.00016 -0.74454 0.00042 54 3PZ -0.00022 0.00031 -0.52157 -0.00061 0.55601 55 4XX -0.04843 -0.08350 -0.00011 0.17672 0.00003 56 4YY 0.01529 0.06500 0.00005 0.02895 0.00012 57 4ZZ 0.04465 0.00611 0.00011 -0.31194 -0.00022 58 4XY -0.12744 -0.19775 -0.00009 0.06569 0.00018 59 4XZ 0.00003 -0.00005 -0.01102 0.00005 0.04020 60 4YZ 0.00000 0.00003 -0.14478 0.00005 -0.20432 61 5 C 1S 0.01382 0.00079 0.00001 -0.00974 0.00000 62 2S 0.07068 -0.13325 -0.00004 -0.06910 -0.00011 63 2PX -0.15596 -0.11010 -0.00006 0.07336 -0.00007 64 2PY 0.00470 -0.00962 -0.00011 0.08530 0.00013 65 2PZ 0.00000 -0.00002 0.05747 0.00001 0.04624 66 3S -1.14170 1.66548 0.00013 -0.14914 -0.00088 67 3PX 0.56112 -0.38531 0.00104 -2.24007 -0.00050 68 3PY -0.54374 -0.77415 0.00126 -1.55699 -0.00140 69 3PZ 0.00008 -0.00025 0.62740 0.00028 -0.05145 70 4XX -0.03501 -0.12031 -0.00010 0.14431 0.00002 71 4YY -0.02467 0.06381 -0.00001 0.02973 0.00011 72 4ZZ 0.00339 0.09349 0.00017 -0.26847 -0.00023 73 4XY 0.18438 0.12951 -0.00005 -0.00196 0.00008 74 4XZ 0.00003 -0.00002 0.04461 0.00014 0.02233 75 4YZ -0.00006 0.00011 -0.10280 -0.00023 0.32709 76 6 C 1S 0.00348 0.01637 0.00002 -0.02906 -0.00001 77 2S -0.02940 0.12813 0.00033 -0.47369 -0.00017 78 2PX 0.15423 0.05486 0.00001 -0.05170 0.00003 79 2PY -0.01173 -0.02190 -0.00010 0.11014 -0.00002 80 2PZ 0.00000 0.00002 -0.06897 -0.00002 -0.07433 81 3S 0.06994 -1.06342 -0.00248 2.25451 0.00201 82 3PX -1.64360 -0.46549 0.00030 -0.80325 -0.00103 83 3PY 0.86434 -1.05692 -0.00052 -1.94646 0.00062 84 3PZ -0.00005 0.00018 -0.53697 -0.00013 -0.21257 85 4XX -0.01976 0.01727 -0.00013 0.14232 0.00017 86 4YY -0.00994 -0.14013 -0.00008 -0.05325 -0.00004 87 4ZZ 0.02669 0.16336 0.00027 -0.09573 -0.00019 88 4XY 0.25538 0.06556 0.00006 0.03004 0.00009 89 4XZ 0.00000 -0.00006 0.14449 0.00007 -0.00556 90 4YZ 0.00001 -0.00006 0.22020 0.00004 0.13614 91 7 N 1S -0.04035 -0.01104 0.00000 -0.00696 -0.00001 92 2S -0.06135 0.09889 0.00009 0.13065 -0.00001 93 2PX -0.01418 -0.08005 -0.00008 -0.02475 -0.00002 94 2PY -0.12718 -0.12827 0.00003 -0.12151 -0.00007 95 2PZ -0.00001 0.00002 -0.07348 -0.00003 -0.01191 96 3S 1.84165 0.39412 -0.00017 -0.33719 0.00031 97 3PX -0.39774 0.54985 0.00019 0.42633 0.00003 98 3PY 0.29593 0.24117 0.00041 0.09269 0.00001 99 3PZ 0.00000 -0.00010 0.29458 0.00010 0.09946 100 4XX -0.05249 -0.02827 -0.00009 0.02872 -0.00002 101 4YY -0.02916 -0.12694 0.00003 -0.01727 0.00004 102 4ZZ 0.06292 0.24940 0.00012 -0.02744 -0.00005 103 4XY 0.14449 -0.07981 0.00002 -0.10920 -0.00005 104 4XZ -0.00001 0.00012 -0.40867 -0.00008 -0.26833 105 4YZ 0.00001 -0.00007 0.13574 0.00003 0.05984 106 8 C 1S -0.01076 0.02479 0.00000 0.00707 0.00000 107 2S -0.14302 0.17789 -0.00010 0.19105 0.00007 108 2PX 0.16033 -0.02190 0.00006 -0.06916 -0.00002 109 2PY -0.03468 0.11424 0.00004 0.04757 -0.00007 110 2PZ 0.00000 -0.00001 0.02290 -0.00001 0.03499 111 3S 0.55816 -1.82066 0.00003 -0.48340 -0.00046 112 3PX -0.11474 -1.18810 -0.00061 0.19255 -0.00021 113 3PY -1.06532 0.07269 0.00030 -0.27782 0.00029 114 3PZ -0.00004 0.00006 -0.12817 -0.00012 0.15490 115 4XX 0.32626 0.02208 -0.00005 0.05555 0.00006 116 4YY -0.18808 -0.23701 0.00005 -0.12897 -0.00010 117 4ZZ -0.16815 0.28512 0.00003 0.03002 0.00000 118 4XY 0.08686 0.15199 0.00005 0.05218 -0.00003 119 4XZ 0.00001 0.00001 -0.01912 0.00004 -0.13345 120 4YZ 0.00001 -0.00002 -0.01131 0.00006 -0.14386 121 9 N 1S 0.00989 0.03416 0.00001 -0.00048 -0.00001 122 2S -0.22385 0.10786 0.00012 -0.24235 -0.00009 123 2PX -0.04123 -0.11935 0.00000 -0.06367 -0.00009 124 2PY -0.11652 -0.05687 0.00000 -0.09637 0.00006 125 2PZ -0.00002 0.00004 -0.05458 -0.00007 0.07502 126 3S 0.28721 -1.81020 -0.00060 0.31508 0.00042 127 3PX -0.52474 1.14408 0.00009 0.32855 0.00025 128 3PY 0.27456 -0.04132 0.00014 0.27493 -0.00065 129 3PZ 0.00011 -0.00013 0.24255 0.00035 -0.45342 130 4XX 0.01654 0.14672 0.00009 -0.03190 -0.00006 131 4YY 0.05783 -0.12550 -0.00012 0.06217 0.00018 132 4ZZ -0.12650 0.05281 0.00006 -0.08378 -0.00014 133 4XY 0.17630 0.00430 0.00003 -0.02995 0.00003 134 4XZ -0.00007 0.00015 -0.26270 -0.00032 0.32072 135 4YZ 0.00008 -0.00012 0.15272 0.00033 -0.51438 136 10 O 1S 0.01528 -0.02982 -0.00002 -0.02260 0.00002 137 2S 0.30144 -0.53142 -0.00038 -0.40716 0.00041 138 2PX -0.14898 -0.05331 -0.00003 -0.02031 -0.00006 139 2PY -0.04028 -0.00466 -0.00002 0.01105 -0.00007 140 2PZ 0.00000 0.00003 -0.11714 -0.00003 -0.07306 141 3S -1.03332 1.96728 0.00159 1.46770 -0.00146 142 3PX 0.46411 0.10247 0.00000 0.08367 0.00022 143 3PY 0.27984 -0.58762 -0.00047 -0.32728 0.00045 144 3PZ 0.00001 -0.00007 0.23173 0.00006 0.13081 145 4XX 0.04241 -0.16701 -0.00033 0.15903 0.00012 146 4YY 0.12090 -0.18492 -0.00012 -0.15661 0.00013 147 4ZZ 0.01729 0.06634 0.00023 -0.23067 -0.00003 148 4XY -0.20596 -0.14741 -0.00008 -0.02705 -0.00008 149 4XZ -0.00002 0.00026 -0.60893 -0.00020 -0.06733 150 4YZ -0.00001 0.00007 -0.25251 -0.00008 -0.18875 151 11 O 1S 0.01304 -0.03319 -0.00001 -0.00040 -0.00001 152 2S 0.02948 -0.49431 -0.00022 0.11011 -0.00013 153 2PX 0.04058 -0.10924 -0.00001 -0.06347 0.00002 154 2PY -0.21646 -0.08987 0.00000 -0.02881 -0.00004 155 2PZ -0.00001 0.00001 -0.02042 -0.00002 0.03699 156 3S -0.55365 2.08167 0.00081 -0.21146 0.00051 157 3PX 0.26049 -0.38422 -0.00018 0.10387 -0.00012 158 3PY 0.29296 0.50540 0.00011 0.05668 0.00007 159 3PZ 0.00001 -0.00001 0.05281 0.00005 -0.07654 160 4XX -0.15898 -0.41300 -0.00005 -0.13352 -0.00011 161 4YY 0.44770 -0.19799 0.00007 -0.11364 -0.00022 162 4ZZ -0.25814 0.32751 -0.00012 0.28140 0.00024 163 4XY -0.06049 -0.26055 0.00009 -0.25209 -0.00017 164 4XZ -0.00002 0.00002 -0.01239 -0.00012 0.22640 165 4YZ 0.00002 -0.00001 0.08278 -0.00009 0.18528 166 12 O 1S -0.02976 -0.00857 0.00001 -0.01720 0.00000 167 2S -0.38946 -0.15001 0.00010 -0.22269 0.00012 168 2PX 0.07804 0.04028 0.00002 -0.01891 0.00002 169 2PY 0.11891 -0.04723 -0.00006 -0.00671 0.00006 170 2PZ -0.00004 0.00002 0.00119 -0.00008 0.07370 171 3S 1.77475 0.66321 -0.00040 0.90086 -0.00040 172 3PX 0.43188 0.12319 -0.00013 0.24656 -0.00008 173 3PY -0.17120 0.09053 0.00015 -0.00044 -0.00012 174 3PZ 0.00004 -0.00005 -0.00247 0.00015 -0.14441 175 4XX -0.10334 -0.08686 0.00001 -0.08026 0.00005 176 4YY -0.18102 0.25740 0.00033 -0.57079 -0.00034 177 4ZZ 0.05116 -0.23617 -0.00025 0.47891 0.00033 178 4XY -0.23136 0.10280 0.00006 0.10649 -0.00004 179 4XZ 0.00009 -0.00007 -0.01214 0.00021 -0.23164 180 4YZ -0.00009 0.00012 0.02701 0.00007 0.01784 181 13 H 1S 0.03473 0.21197 0.00020 -0.05098 -0.00037 182 2S -0.02240 0.00414 0.00010 0.00012 -0.00018 183 14 H 1S -0.14423 -0.13289 -0.00007 -0.01807 0.00000 184 2S 0.09386 0.00028 -0.00003 -0.02502 -0.00001 185 15 H 1S -0.03054 -0.01020 0.00022 -0.37065 -0.00023 186 2S -0.07205 -0.02883 0.00018 -0.29179 -0.00010 187 16 H 1S -0.15725 0.19695 0.00018 -0.15100 0.00003 188 2S -0.17865 0.18032 0.00012 -0.06627 0.00002 136 137 138 139 140 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.90157 1.91808 1.95660 1.99093 2.02819 1 1 N 1S -0.01018 0.01634 0.00000 0.01188 0.00000 2 2S -0.55438 -0.08741 0.00000 -0.06099 -0.00022 3 2PX -0.11381 -0.20806 0.00002 -0.10902 -0.00011 4 2PY 0.24419 0.04930 -0.00001 0.03499 -0.00005 5 2PZ -0.00001 -0.00001 0.00632 0.00002 0.05758 6 3S 1.81724 -0.79419 0.00002 -0.09273 0.00069 7 3PX 0.11537 0.14854 -0.00003 -0.23296 0.00098 8 3PY -2.17941 -0.26936 -0.00003 0.28167 0.00036 9 3PZ -0.00007 -0.00005 0.01589 -0.00004 -0.36623 10 4XX 0.05062 0.16468 0.00001 -0.17725 0.00014 11 4YY 0.03147 -0.11292 -0.00002 0.14035 -0.00023 12 4ZZ -0.14967 -0.07979 0.00002 0.06513 0.00006 13 4XY -0.03878 -0.10247 0.00001 -0.15367 0.00037 14 4XZ 0.00012 0.00000 -0.04404 0.00003 0.21335 15 4YZ -0.00009 -0.00008 -0.00371 0.00018 0.53208 16 2 C 1S -0.00142 -0.00751 0.00000 0.00420 0.00002 17 2S -0.06873 0.07462 0.00000 0.22219 0.00006 18 2PX -0.14902 0.11805 0.00001 0.02137 -0.00004 19 2PY -0.15233 -0.05751 0.00000 0.14895 0.00004 20 2PZ 0.00003 0.00000 -0.00731 0.00004 0.24816 21 3S -1.08380 0.64801 0.00004 -0.15009 -0.00042 22 3PX -0.88910 -0.17865 -0.00008 -1.43558 -0.00112 23 3PY -0.35540 -0.05110 -0.00009 -0.34197 0.00077 24 3PZ 0.00016 0.00002 -0.00743 0.00017 0.60565 25 4XX 0.08510 0.00606 -0.00001 0.07570 -0.00006 26 4YY -0.11668 0.05706 0.00001 -0.12386 0.00013 27 4ZZ -0.02726 -0.03566 -0.00001 0.04363 -0.00016 28 4XY 0.03675 -0.06376 -0.00002 0.12355 -0.00002 29 4XZ 0.00005 -0.00001 -0.00630 0.00006 0.17650 30 4YZ 0.00007 0.00002 -0.04575 -0.00006 -0.00607 31 3 N 1S -0.00038 0.00929 0.00000 -0.01510 -0.00001 32 2S -0.03611 -0.01762 0.00000 -0.43075 -0.00021 33 2PX -0.20874 -0.02478 0.00000 -0.27531 0.00024 34 2PY 0.07313 -0.02371 -0.00001 -0.04090 -0.00005 35 2PZ 0.00001 0.00003 0.00230 -0.00002 0.03808 36 3S -0.14998 0.13244 0.00001 2.48787 0.00162 37 3PX 0.02049 0.24209 0.00007 1.17974 -0.00055 38 3PY -0.51669 -0.52454 0.00003 1.31180 0.00096 39 3PZ -0.00002 -0.00009 -0.04678 -0.00001 -0.27580 40 4XX 0.05162 -0.08678 0.00000 0.06090 -0.00009 41 4YY 0.02230 0.10388 -0.00001 -0.30762 0.00011 42 4ZZ -0.08614 -0.01238 0.00001 0.16139 0.00004 43 4XY -0.05278 0.13423 0.00000 0.01545 -0.00015 44 4XZ 0.00007 -0.00020 -0.07748 0.00024 0.37959 45 4YZ -0.00011 -0.00023 -0.01252 0.00014 -0.41266 46 4 C 1S -0.02448 0.00029 0.00000 -0.00085 0.00002 47 2S -0.36464 0.20380 0.00000 -0.07159 0.00015 48 2PX 0.04878 -0.07359 0.00000 0.10123 -0.00013 49 2PY -0.04207 0.20600 -0.00001 -0.05323 0.00001 50 2PZ -0.00002 0.00007 -0.02589 -0.00008 -0.03563 51 3S 3.94187 1.04056 0.00009 -0.40500 -0.00409 52 3PX -1.23979 0.50281 0.00010 3.16445 0.00116 53 3PY 2.56451 0.69476 0.00008 -0.04041 -0.00266 54 3PZ 0.00002 0.00027 0.11487 0.00000 -0.05642 55 4XX -0.01631 0.20337 0.00001 0.07114 -0.00021 56 4YY 0.19462 -0.32205 0.00000 0.00946 0.00022 57 4ZZ -0.12192 0.19641 0.00000 -0.02720 -0.00004 58 4XY 0.21835 -0.06231 0.00000 0.45726 -0.00026 59 4XZ 0.00003 0.00006 -0.00970 -0.00010 -0.06098 60 4YZ 0.00008 -0.00007 -0.15058 0.00006 0.05107 61 5 C 1S 0.00820 0.01400 0.00000 0.01256 -0.00001 62 2S -0.39322 0.27835 0.00004 0.19548 -0.00031 63 2PX -0.06801 0.20195 0.00001 -0.08731 0.00003 64 2PY -0.12482 -0.18761 -0.00001 0.05933 0.00028 65 2PZ -0.00002 0.00001 0.03346 0.00000 -0.00340 66 3S -2.32479 -2.12457 -0.00026 -0.78008 0.00109 67 3PX 1.49374 -1.74222 -0.00015 -2.24575 -0.00067 68 3PY 3.86265 1.30833 0.00002 -1.40579 -0.00492 69 3PZ -0.00005 -0.00010 -0.09204 0.00000 0.07092 70 4XX 0.14527 0.31758 -0.00002 0.04549 -0.00001 71 4YY 0.08208 -0.35987 0.00000 -0.09368 0.00002 72 4ZZ -0.25612 0.05715 0.00002 0.02941 -0.00010 73 4XY -0.24163 -0.09467 0.00002 -0.03496 -0.00020 74 4XZ -0.00009 0.00000 -0.03559 0.00004 -0.09797 75 4YZ -0.00006 0.00013 -0.16333 -0.00010 -0.12492 76 6 C 1S 0.01781 -0.01416 0.00000 -0.00959 -0.00003 77 2S 0.30788 -0.21848 -0.00002 0.06193 -0.00004 78 2PX -0.03037 -0.05455 0.00000 -0.06201 0.00007 79 2PY -0.06988 0.15862 -0.00001 -0.17821 -0.00007 80 2PZ 0.00005 -0.00002 0.05858 0.00001 0.06115 81 3S -2.79136 0.52851 0.00016 2.61743 0.00302 82 3PX 1.05601 0.20627 -0.00009 -0.92918 -0.00272 83 3PY -0.88103 -2.65408 -0.00010 0.31462 0.00134 84 3PZ 0.00013 0.00001 0.31778 0.00004 0.10256 85 4XX -0.15721 -0.21620 0.00001 0.12089 -0.00013 86 4YY -0.00171 0.13261 -0.00001 -0.14070 0.00023 87 4ZZ 0.18431 0.17850 0.00001 0.02681 -0.00005 88 4XY 0.15692 0.09673 0.00001 0.11227 0.00018 89 4XZ -0.00001 -0.00003 0.22171 0.00005 0.12865 90 4YZ -0.00007 0.00002 -0.08250 -0.00002 -0.03667 91 7 N 1S 0.00043 0.00347 0.00000 0.00456 -0.00002 92 2S 0.28387 0.44934 -0.00001 0.35372 -0.00008 93 2PX -0.19519 -0.13369 0.00000 -0.02404 -0.00015 94 2PY 0.07942 0.04333 -0.00001 -0.03721 0.00008 95 2PZ 0.00001 0.00000 0.07434 0.00000 -0.00241 96 3S -0.93531 -1.42824 -0.00001 -1.07079 0.00163 97 3PX 0.54687 0.69259 0.00006 -0.17982 0.00026 98 3PY 0.21288 0.12677 0.00004 -0.00606 0.00032 99 3PZ -0.00007 0.00002 -0.54362 -0.00003 -0.06986 100 4XX -0.12390 -0.01097 0.00000 -0.20739 -0.00002 101 4YY 0.06869 -0.10125 0.00000 -0.01251 -0.00001 102 4ZZ 0.09988 0.14704 -0.00001 0.21205 0.00002 103 4XY -0.01155 -0.07120 0.00000 -0.10221 0.00020 104 4XZ 0.00014 -0.00007 0.39235 0.00006 0.16820 105 4YZ -0.00003 0.00001 0.48414 0.00001 -0.07182 106 8 C 1S 0.00555 -0.00046 0.00000 0.00249 0.00001 107 2S 0.00516 0.12361 -0.00001 0.04311 -0.00006 108 2PX -0.05215 -0.17710 0.00002 -0.08602 0.00014 109 2PY 0.01705 0.09542 -0.00002 -0.10841 0.00014 110 2PZ 0.00000 0.00002 0.20505 -0.00002 -0.03425 111 3S 0.29289 1.04248 -0.00005 0.06630 -0.00063 112 3PX -0.81686 -0.72041 -0.00015 -0.76984 0.00004 113 3PY 0.45429 -0.58723 0.00006 0.97845 -0.00026 114 3PZ 0.00001 0.00010 0.65433 -0.00003 -0.09111 115 4XX -0.12095 -0.04842 0.00003 0.04611 -0.00010 116 4YY 0.03525 0.03498 -0.00002 -0.11378 0.00003 117 4ZZ 0.08441 0.08112 -0.00001 0.08555 0.00009 118 4XY 0.07141 0.23053 -0.00001 0.03974 -0.00008 119 4XZ 0.00003 -0.00006 -0.16011 0.00004 0.09936 120 4YZ 0.00003 -0.00006 0.16495 0.00007 0.12108 121 9 N 1S -0.00908 0.02790 0.00000 0.00960 0.00000 122 2S 0.18915 0.19547 -0.00002 0.45046 0.00003 123 2PX -0.06650 0.03626 0.00000 -0.22336 0.00009 124 2PY 0.13783 -0.08243 0.00000 0.15158 -0.00005 125 2PZ 0.00000 0.00004 0.05380 -0.00001 -0.00838 126 3S 0.12867 -1.43614 -0.00004 -2.07352 -0.00069 127 3PX -0.34471 -0.72651 0.00003 0.98618 0.00040 128 3PY -0.65481 -0.14829 -0.00012 -1.92891 0.00101 129 3PZ 0.00000 -0.00021 -0.35838 0.00006 0.13581 130 4XX 0.03404 -0.03056 -0.00001 -0.07691 0.00021 131 4YY -0.12751 -0.08914 0.00006 0.33670 -0.00029 132 4ZZ 0.08914 0.12042 -0.00005 -0.17185 0.00008 133 4XY 0.10236 -0.08035 0.00000 0.05931 0.00002 134 4XZ 0.00001 0.00016 -0.30836 -0.00012 0.04864 135 4YZ 0.00004 -0.00029 -0.32794 0.00028 0.16167 136 10 O 1S -0.02477 -0.02969 0.00000 0.01690 0.00003 137 2S -0.35208 -0.81973 0.00001 0.37179 0.00026 138 2PX -0.09713 -0.03211 0.00000 -0.07083 -0.00005 139 2PY 0.00798 0.18739 -0.00001 -0.10865 0.00015 140 2PZ 0.00004 -0.00001 0.06889 0.00001 0.02736 141 3S 1.66975 2.73147 0.00002 -1.28234 -0.00185 142 3PX 0.03862 -0.00975 0.00002 0.21253 0.00043 143 3PY -0.45375 -0.73340 0.00000 0.40229 0.00043 144 3PZ -0.00007 0.00002 -0.16062 -0.00002 -0.06887 145 4XX -0.53044 0.17049 0.00000 0.32116 0.00053 146 4YY -0.07332 -0.28001 0.00000 0.10103 0.00008 147 4ZZ 0.37769 -0.30546 0.00000 -0.20461 -0.00048 148 4XY -0.24738 -0.01781 -0.00001 -0.09179 -0.00014 149 4XZ 0.00007 0.00004 -0.20589 -0.00005 -0.10559 150 4YZ 0.00012 -0.00004 0.22247 0.00003 0.13505 151 11 O 1S -0.01209 0.00143 0.00000 -0.01107 0.00000 152 2S -0.15009 0.10443 -0.00007 -0.24785 -0.00003 153 2PX -0.06596 -0.14812 0.00002 -0.02498 0.00002 154 2PY 0.04743 0.02341 -0.00002 -0.05258 0.00003 155 2PZ 0.00000 0.00003 0.16073 -0.00002 -0.02105 156 3S 0.82374 -0.10631 0.00021 1.05490 0.00011 157 3PX -0.15852 0.17840 -0.00005 -0.20411 -0.00005 158 3PY 0.05642 0.13085 0.00004 0.12123 0.00002 159 3PZ 0.00000 -0.00005 -0.36107 0.00004 0.05149 160 4XX -0.02984 -0.01048 -0.00002 -0.14082 0.00003 161 4YY -0.03157 0.33461 -0.00002 0.00201 -0.00003 162 4ZZ -0.00092 -0.22918 0.00001 0.03151 -0.00001 163 4XY 0.04057 0.09021 -0.00003 -0.04947 0.00005 164 4XZ -0.00003 0.00011 0.42713 -0.00009 -0.11507 165 4YZ -0.00006 0.00005 -0.30712 -0.00004 -0.06784 166 12 O 1S 0.00598 0.00638 0.00000 0.02018 0.00001 167 2S 0.04354 0.16737 0.00004 0.26908 0.00026 168 2PX -0.08808 0.04010 0.00001 -0.06839 0.00004 169 2PY 0.01550 -0.01290 -0.00001 0.01801 0.00003 170 2PZ 0.00003 0.00000 -0.00311 0.00003 0.15670 171 3S -0.42421 -0.53585 -0.00012 -1.34886 -0.00092 172 3PX -0.02148 -0.17766 -0.00004 -0.27261 -0.00020 173 3PY -0.00845 0.00096 0.00002 -0.03191 -0.00019 174 3PZ -0.00006 0.00000 0.00489 -0.00005 -0.37707 175 4XX 0.05785 0.04775 0.00001 0.09525 0.00005 176 4YY -0.13976 0.10354 0.00000 0.22646 -0.00018 177 4ZZ 0.09280 -0.06894 0.00001 -0.18288 0.00024 178 4XY -0.12909 0.00516 0.00001 -0.01362 -0.00001 179 4XZ -0.00004 -0.00003 0.00125 -0.00010 -0.57398 180 4YZ -0.00011 -0.00005 0.05278 0.00008 -0.03141 181 13 H 1S -0.05562 0.20405 -0.00006 -0.64824 0.00054 182 2S -0.05694 0.01202 -0.00003 -0.34705 0.00019 183 14 H 1S -0.02842 0.06976 -0.00003 0.37450 -0.00035 184 2S -0.09564 0.02308 -0.00001 0.11504 -0.00008 185 15 H 1S 0.33037 0.15430 0.00002 -0.23364 0.00025 186 2S 0.47301 0.08515 0.00000 -0.11001 -0.00009 187 16 H 1S -0.13305 -0.25923 0.00002 0.43348 -0.00002 188 2S -0.10131 -0.12153 0.00002 0.25604 0.00013 141 142 143 144 145 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.04730 2.07853 2.12271 2.14569 2.15728 1 1 N 1S 0.00502 -0.00673 -0.01680 0.00005 -0.01649 2 2S 0.09517 0.37167 0.09876 0.00087 -0.46916 3 2PX 0.11417 0.09070 0.06488 -0.00059 0.20364 4 2PY 0.07353 -0.11894 -0.10147 -0.00024 0.14040 5 2PZ 0.00006 0.00002 0.00000 0.00255 0.00001 6 3S -0.13782 -1.20862 0.41318 -0.00510 2.34061 7 3PX -0.41592 -1.03261 -0.19926 -0.00094 0.61630 8 3PY -0.51467 1.05103 -0.72627 0.00422 -1.88269 9 3PZ -0.00033 0.00009 0.00001 0.24486 0.00058 10 4XX -0.01297 -0.16362 0.16743 -0.00026 0.10305 11 4YY 0.04352 0.32183 -0.13318 0.00028 -0.13223 12 4ZZ -0.01566 -0.16728 -0.02304 -0.00016 0.09091 13 4XY -0.24880 -0.13672 0.08955 -0.00064 0.25532 14 4XZ 0.00019 0.00031 0.00034 0.51251 0.00134 15 4YZ 0.00048 0.00023 0.00002 -0.17993 -0.00063 16 2 C 1S -0.00309 -0.01387 -0.00590 0.00005 -0.01376 17 2S 0.09851 -0.11557 0.03469 0.00122 -0.48734 18 2PX 0.19477 -0.08552 0.02770 0.00044 -0.17969 19 2PY -0.02818 -0.00791 -0.32315 0.00042 -0.12586 20 2PZ 0.00021 0.00015 0.00008 0.03679 0.00006 21 3S 0.65683 0.11058 0.14304 0.00052 -0.34867 22 3PX 0.17791 2.30195 1.10943 0.00088 -0.89747 23 3PY -0.66744 -0.07145 -0.38961 0.00117 -0.40174 24 3PZ 0.00050 0.00008 -0.00002 -0.00387 0.00011 25 4XX -0.10942 0.20416 0.15227 0.00030 -0.17152 26 4YY 0.11899 -0.28863 -0.21734 -0.00098 0.46047 27 4ZZ 0.05471 0.13056 0.08564 0.00081 -0.34021 28 4XY -0.04147 0.05369 -0.15731 0.00033 -0.12812 29 4XZ 0.00013 0.00005 -0.00001 0.09331 0.00029 30 4YZ 0.00006 -0.00009 0.00019 -0.28314 -0.00074 31 3 N 1S 0.01600 -0.00921 0.01476 0.00001 -0.00274 32 2S 0.22895 0.14848 0.30465 0.00154 -0.63845 33 2PX -0.13068 -0.06860 -0.11032 0.00005 0.00666 34 2PY 0.04063 0.05826 0.02156 0.00052 -0.20505 35 2PZ 0.00003 0.00002 0.00001 -0.00195 -0.00001 36 3S -1.64724 -0.77013 -2.14114 -0.00434 1.96696 37 3PX 0.46001 -0.14234 -0.38510 -0.00235 0.92078 38 3PY -0.94632 -0.85116 -2.20565 -0.00134 0.93808 39 3PZ -0.00027 -0.00002 0.00019 0.01325 0.00000 40 4XX 0.17060 -0.08191 -0.30516 0.00003 0.04893 41 4YY -0.18676 0.19189 0.42064 -0.00019 -0.01696 42 4ZZ -0.02029 -0.17663 -0.18325 0.00019 -0.01067 43 4XY 0.06948 0.09304 0.17451 0.00009 -0.10594 44 4XZ 0.00035 0.00031 0.00024 0.42730 0.00112 45 4YZ -0.00034 -0.00027 -0.00019 -0.10138 -0.00021 46 4 C 1S -0.01284 -0.01306 -0.03835 0.00004 -0.00725 47 2S -0.09437 -0.11597 -0.24050 0.00154 -0.53031 48 2PX 0.18187 -0.12095 -0.09014 0.00033 -0.09441 49 2PY 0.12241 -0.22517 -0.28380 0.00054 -0.10722 50 2PZ -0.00003 -0.00003 -0.00001 -0.08628 -0.00025 51 3S 3.11413 0.80318 4.80228 -0.00488 1.28640 52 3PX -2.04063 0.25192 -2.55323 -0.00299 1.26583 53 3PY 2.65229 0.25785 3.49724 -0.00570 1.73792 54 3PZ -0.00003 -0.00003 -0.00011 -0.07914 -0.00012 55 4XX 0.22345 0.15652 0.25904 -0.00077 0.21767 56 4YY -0.34749 -0.01773 -0.12398 0.00038 -0.12841 57 4ZZ 0.14787 -0.18251 -0.15164 0.00030 -0.03090 58 4XY 0.08039 0.01145 -0.02824 0.00033 -0.12179 59 4XZ -0.00003 0.00020 0.00043 0.17740 0.00038 60 4YZ 0.00009 0.00006 0.00015 -0.00801 -0.00009 61 5 C 1S 0.01304 -0.01839 0.02147 -0.00005 0.02213 62 2S 0.30268 0.03050 0.48478 -0.00033 0.04496 63 2PX 0.07334 -0.18689 0.09302 -0.00005 0.06154 64 2PY -0.32797 0.02716 -0.19591 0.00057 -0.20544 65 2PZ 0.00001 -0.00003 -0.00005 -0.07576 -0.00021 66 3S -2.05468 1.88079 -3.32964 0.00308 -1.11719 67 3PX 0.64965 0.40665 1.40170 -0.00645 2.48202 68 3PY 4.19814 0.90291 4.01877 -0.00719 2.33975 69 3PZ -0.00001 -0.00016 -0.00008 -0.09694 -0.00015 70 4XX 0.08780 -0.05542 -0.17370 0.00066 -0.23768 71 4YY -0.14693 0.23128 0.01992 -0.00058 0.17151 72 4ZZ 0.11081 -0.11344 0.12168 -0.00044 0.20668 73 4XY 0.31099 0.10485 -0.17744 -0.00028 0.13502 74 4XZ -0.00009 0.00031 0.00014 0.51813 0.00120 75 4YZ -0.00006 -0.00013 -0.00005 -0.33591 -0.00096 76 6 C 1S 0.01485 0.01877 0.02841 -0.00010 0.03594 77 2S -0.22243 0.06349 0.39844 -0.00090 0.29117 78 2PX -0.02115 -0.03959 0.02806 -0.00004 0.02199 79 2PY 0.20495 0.04879 -0.24884 0.00029 -0.07525 80 2PZ 0.00005 -0.00006 -0.00003 -0.11537 -0.00026 81 3S -2.16332 -1.60053 -1.52734 0.00647 -2.34020 82 3PX 1.95686 1.26515 1.91429 -0.00434 1.31720 83 3PY -1.71760 0.30176 -0.33922 -0.00382 1.48402 84 3PZ 0.00012 0.00000 0.00000 -0.12526 -0.00038 85 4XX 0.12792 0.11810 -0.07867 -0.00018 0.03894 86 4YY -0.10885 -0.13753 -0.24884 0.00063 -0.18418 87 4ZZ -0.08392 0.00504 0.40111 -0.00051 0.16049 88 4XY -0.08748 -0.19318 -0.06892 0.00040 -0.12180 89 4XZ 0.00013 0.00000 -0.00010 -0.25471 -0.00076 90 4YZ -0.00003 -0.00002 -0.00001 -0.06800 -0.00017 91 7 N 1S 0.00777 0.01738 0.00528 -0.00005 0.01639 92 2S -0.09984 0.05924 0.29817 -0.00051 0.13967 93 2PX 0.12740 0.15604 -0.09700 -0.00011 0.02911 94 2PY -0.04904 -0.14176 0.07971 0.00018 -0.04579 95 2PZ 0.00000 0.00001 0.00001 0.02358 0.00007 96 3S -0.94438 -0.09630 -1.48671 0.00059 -0.04220 97 3PX -0.01427 -0.83004 0.90629 0.00135 -0.51844 98 3PY -0.23742 -0.38981 -0.42509 0.00145 -0.39804 99 3PZ -0.00005 -0.00002 0.00003 0.06863 0.00022 100 4XX 0.08814 -0.03560 -0.09774 0.00041 -0.11399 101 4YY 0.07233 -0.19941 0.11050 0.00040 -0.14542 102 4ZZ -0.18315 0.29156 -0.03703 -0.00097 0.31727 103 4XY -0.19984 -0.10996 0.10558 0.00031 -0.11553 104 4XZ 0.00015 -0.00003 -0.00008 -0.16670 -0.00044 105 4YZ -0.00006 0.00005 0.00001 0.09595 0.00022 106 8 C 1S -0.01788 0.02649 -0.02503 -0.00005 0.01661 107 2S -0.01803 0.41648 -0.23571 -0.00104 0.34587 108 2PX -0.12505 -0.22319 0.09149 0.00075 -0.25956 109 2PY -0.15384 0.04814 -0.15622 0.00019 -0.05539 110 2PZ -0.00004 0.00003 0.00003 0.06700 0.00018 111 3S 0.84606 -0.16129 0.29201 -0.00069 0.32246 112 3PX -0.35040 1.59396 -1.43328 -0.00195 0.64705 113 3PY -0.24746 -0.57576 0.49012 0.00134 -0.44828 114 3PZ -0.00008 0.00007 0.00010 0.11560 0.00027 115 4XX 0.15737 -0.12608 0.17889 0.00012 -0.04757 116 4YY 0.03646 -0.16337 0.00332 0.00033 -0.07728 117 4ZZ -0.24618 0.36836 -0.21067 -0.00061 0.18061 118 4XY 0.14574 0.00024 -0.18125 0.00002 0.02786 119 4XZ 0.00009 -0.00002 -0.00007 -0.12019 -0.00036 120 4YZ 0.00013 -0.00003 -0.00011 -0.19393 -0.00060 121 9 N 1S -0.00283 0.00790 -0.02090 -0.00002 0.00732 122 2S -0.24121 0.09445 -0.29541 -0.00004 0.03848 123 2PX -0.04823 0.13916 0.09983 -0.00058 0.17597 124 2PY -0.03534 0.01165 -0.01146 -0.00003 0.01184 125 2PZ -0.00001 0.00000 -0.00001 -0.00857 -0.00002 126 3S 1.20481 0.15599 1.41169 0.00048 -0.34415 127 3PX -1.07714 0.00899 -0.88151 0.00164 -0.54565 128 3PY -0.55778 0.13139 -0.90584 0.00269 -0.90871 129 3PZ 0.00010 -0.00006 -0.00013 -0.08390 -0.00027 130 4XX -0.17094 -0.16818 -0.05744 0.00029 -0.07501 131 4YY 0.22039 -0.01332 0.27994 -0.00050 0.15233 132 4ZZ -0.08319 0.21617 -0.30650 0.00026 -0.08970 133 4XY -0.09207 -0.06199 -0.00270 0.00051 -0.18985 134 4XZ 0.00005 -0.00001 0.00001 -0.21353 -0.00063 135 4YZ 0.00020 -0.00013 -0.00016 -0.15168 -0.00034 136 10 O 1S -0.02842 -0.00281 -0.00866 -0.00002 0.00969 137 2S -0.38293 0.01749 0.11176 -0.00098 0.34138 138 2PX 0.03831 0.03798 0.02025 -0.00006 0.01886 139 2PY -0.05302 -0.07567 -0.19041 0.00043 -0.12487 140 2PZ 0.00003 -0.00002 0.00000 -0.04229 -0.00011 141 3S 2.03459 0.16399 0.36401 0.00245 -0.94004 142 3PX -0.31713 -0.23670 -0.25432 0.00055 -0.15389 143 3PY -0.48270 -0.06010 -0.02614 -0.00060 0.21836 144 3PZ -0.00007 0.00004 0.00002 0.14470 0.00038 145 4XX -0.51248 -0.11234 0.04427 -0.00002 0.00473 146 4YY -0.11534 -0.00927 0.03568 -0.00026 0.09208 147 4ZZ 0.43192 0.15199 -0.02526 -0.00021 0.06860 148 4XY 0.18056 0.01043 0.04742 0.00008 -0.03768 149 4XZ -0.00010 -0.00002 0.00007 0.13086 0.00041 150 4YZ 0.00013 -0.00013 -0.00008 -0.32043 -0.00079 151 11 O 1S -0.00092 0.01999 -0.01320 -0.00003 0.00839 152 2S 0.02610 0.45394 -0.49001 -0.00068 0.25076 153 2PX -0.01338 -0.08920 0.15666 0.00016 -0.06690 154 2PY -0.04502 0.04186 -0.09980 0.00003 -0.00276 155 2PZ -0.00002 0.00002 0.00002 0.02571 0.00006 156 3S -0.11174 -1.63513 1.47277 0.00251 -0.87538 157 3PX 0.09743 0.33600 -0.32253 -0.00064 0.22807 158 3PY 0.07830 -0.21319 0.22101 0.00012 -0.04643 159 3PZ 0.00005 -0.00007 -0.00005 -0.07901 -0.00019 160 4XX -0.07578 0.17100 -0.17770 -0.00006 0.02501 161 4YY -0.01774 0.32573 -0.11215 -0.00067 0.20785 162 4ZZ 0.08139 -0.26527 0.05691 0.00044 -0.13086 163 4XY -0.11590 0.12359 -0.06963 -0.00001 -0.00250 164 4XZ -0.00012 0.00009 0.00011 0.17250 0.00045 165 4YZ -0.00006 -0.00002 0.00003 0.05596 0.00020 166 12 O 1S 0.00094 -0.02394 -0.00954 0.00000 0.00509 167 2S 0.16587 -0.71499 -0.33108 -0.00042 0.31788 168 2PX 0.11813 -0.16114 -0.08277 -0.00024 0.13016 169 2PY -0.00579 -0.03320 -0.06638 0.00003 0.00205 170 2PZ 0.00012 0.00006 0.00002 0.00292 0.00002 171 3S -0.28721 2.39780 1.07387 0.00100 -0.90188 172 3PX -0.15842 0.59641 0.25588 0.00033 -0.25036 173 3PY 0.11564 0.14484 0.18321 -0.00020 0.03150 174 3PZ -0.00031 -0.00017 -0.00005 0.00537 0.00001 175 4XX 0.03506 -0.21846 -0.10419 -0.00008 0.07458 176 4YY 0.08320 0.03759 0.04874 0.00051 -0.20544 177 4ZZ -0.03841 -0.14536 -0.08961 -0.00062 0.26947 178 4XY 0.01194 0.02697 0.03797 -0.00018 0.05364 179 4XZ -0.00049 -0.00029 -0.00011 -0.00836 0.00006 180 4YZ -0.00007 0.00004 -0.00012 0.17493 0.00047 181 13 H 1S -0.42510 0.06262 -0.58165 0.00110 -0.34380 182 2S -0.11398 -0.00762 -0.14123 0.00052 -0.17125 183 14 H 1S 0.15072 0.41457 -0.06312 -0.00116 0.37183 184 2S 0.06266 0.11856 -0.10128 -0.00013 0.04280 185 15 H 1S -0.08036 -0.55209 0.20971 -0.00111 0.52443 186 2S 0.13071 -0.22555 0.11599 -0.00086 0.38839 187 16 H 1S 0.04903 -0.35083 -0.75912 0.00001 0.17414 188 2S -0.14462 -0.14203 -0.40157 -0.00046 0.24816 146 147 148 149 150 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.19347 2.19616 2.20306 2.27018 2.29913 1 1 N 1S -0.00197 0.00000 0.00994 0.00000 -0.00469 2 2S 0.09782 0.00004 0.03181 -0.00018 -0.19573 3 2PX -0.00043 0.00029 -0.22506 -0.00004 -0.07356 4 2PY -0.07721 0.00017 -0.11684 0.00002 0.06790 5 2PZ -0.00001 -0.01527 -0.00003 -0.01037 -0.00001 6 3S 0.61585 -0.00063 0.04729 0.00076 -0.14074 7 3PX 0.23237 -0.00118 0.73886 0.00060 0.92905 8 3PY 0.15923 0.00027 0.01203 -0.00047 0.37306 9 3PZ 0.00002 -0.12641 -0.00025 0.16416 -0.00005 10 4XX 0.02257 -0.00034 0.17993 0.00009 0.11968 11 4YY -0.15851 0.00064 -0.44141 -0.00015 0.04127 12 4ZZ 0.13191 -0.00028 0.27380 0.00009 -0.21002 13 4XY 0.07602 -0.00025 0.23119 0.00009 -0.07631 14 4XZ 0.00000 0.23404 0.00033 0.27438 0.00004 15 4YZ 0.00001 0.27467 0.00033 -0.16107 0.00010 16 2 C 1S 0.01012 -0.00003 0.02964 0.00001 -0.03858 17 2S 0.23420 -0.00068 0.51766 -0.00001 -0.55141 18 2PX 0.11830 -0.00038 0.27279 0.00000 -0.28049 19 2PY -0.07275 0.00026 -0.07857 -0.00002 0.10560 20 2PZ 0.00000 0.05104 0.00004 -0.04745 0.00003 21 3S 0.07456 -0.00025 -0.01501 -0.00018 0.31432 22 3PX -0.30918 0.00156 -1.80258 -0.00083 1.66063 23 3PY -0.03570 -0.00015 0.17025 0.00016 1.35527 24 3PZ -0.00002 0.05386 0.00010 -0.10472 -0.00002 25 4XX -0.00170 0.00010 -0.15840 -0.00011 0.24245 26 4YY -0.09196 0.00021 -0.07472 0.00013 0.09740 27 4ZZ 0.10216 -0.00032 0.22585 0.00000 -0.32145 28 4XY -0.02768 0.00023 -0.08877 -0.00004 0.00739 29 4XZ -0.00002 -0.04497 -0.00004 0.08418 -0.00005 30 4YZ 0.00003 0.54036 0.00077 0.00712 0.00011 31 3 N 1S 0.01072 -0.00004 0.01779 0.00000 -0.00559 32 2S 0.15912 -0.00055 0.14830 -0.00011 -0.02432 33 2PX -0.08110 0.00002 -0.00729 0.00003 0.25000 34 2PY -0.00963 -0.00004 -0.00504 -0.00004 -0.07367 35 2PZ 0.00000 0.02282 0.00003 0.00247 0.00001 36 3S -1.38478 0.00203 -0.19742 0.00047 -0.04272 37 3PX -0.36887 0.00104 -0.39250 -0.00005 -1.23993 38 3PY -0.48960 0.00131 0.02735 0.00045 0.44197 39 3PZ 0.00000 0.17186 0.00028 0.05049 0.00011 40 4XX -0.06098 0.00048 -0.24165 -0.00002 -0.19736 41 4YY 0.07923 -0.00034 0.09947 0.00001 0.32697 42 4ZZ -0.04359 -0.00018 0.19547 0.00005 -0.12645 43 4XY 0.12560 -0.00026 0.14153 0.00000 -0.06876 44 4XZ -0.00004 0.13113 0.00019 0.10822 0.00005 45 4YZ -0.00004 0.23992 0.00033 0.06005 0.00011 46 4 C 1S 0.00278 0.00001 -0.00154 0.00001 0.06228 47 2S -0.30752 -0.00003 -0.03133 -0.00005 0.92047 48 2PX -0.12116 -0.00007 0.10276 0.00003 -0.08612 49 2PY 0.03425 0.00051 -0.29148 -0.00001 0.11685 50 2PZ 0.00001 0.00610 -0.00001 0.07663 -0.00001 51 3S -1.78483 -0.00029 -1.35533 -0.00070 -1.49823 52 3PX -2.86492 0.00248 -0.62056 -0.00004 0.54094 53 3PY -0.32027 0.00039 -1.13045 -0.00053 -2.99558 54 3PZ -0.00011 0.02764 -0.00007 0.08989 -0.00010 55 4XX 0.05161 -0.00028 0.13543 -0.00001 -0.23808 56 4YY -0.00411 0.00018 -0.09279 0.00001 -0.07323 57 4ZZ -0.03830 0.00009 -0.05965 0.00004 0.44482 58 4XY 0.12573 0.00004 -0.07288 -0.00006 0.02857 59 4XZ 0.00003 0.20980 0.00035 0.24135 0.00019 60 4YZ -0.00001 0.60309 0.00077 0.08895 0.00003 61 5 C 1S 0.00018 0.00003 -0.02936 0.00000 0.00431 62 2S -0.24446 0.00057 -0.49985 -0.00026 -0.26183 63 2PX -0.07664 0.00000 -0.01856 0.00005 -0.14792 64 2PY -0.05315 0.00030 -0.15919 -0.00005 -0.18437 65 2PZ -0.00001 -0.09417 -0.00014 0.00766 0.00000 66 3S 1.67056 0.00090 0.25387 0.00052 3.32083 67 3PX 1.81721 0.00003 -0.93799 0.00072 1.96802 68 3PY -0.86008 0.00168 -2.40193 -0.00052 -0.86110 69 3PZ 0.00005 -0.09523 -0.00001 -0.11163 0.00007 70 4XX -0.02048 -0.00009 0.10390 -0.00002 0.06382 71 4YY 0.00985 -0.00028 0.20872 0.00004 -0.20047 72 4ZZ 0.10994 0.00050 -0.38391 0.00002 0.18106 73 4XY -0.14931 0.00029 -0.19189 -0.00004 -0.05680 74 4XZ -0.00005 -0.07550 -0.00017 0.46375 -0.00007 75 4YZ -0.00003 0.39583 0.00042 0.33380 -0.00002 76 6 C 1S 0.01778 0.00006 -0.05061 0.00000 -0.00742 77 2S 0.07902 0.00045 -0.39151 0.00002 0.20727 78 2PX -0.24914 -0.00003 0.02241 -0.00001 0.01674 79 2PY -0.01875 0.00004 0.00286 -0.00002 -0.06368 80 2PZ 0.00001 -0.05282 -0.00005 -0.11607 0.00004 81 3S -1.51162 -0.00281 2.78803 -0.00012 -0.54910 82 3PX -0.44296 0.00056 -1.01094 -0.00002 1.34431 83 3PY 2.60755 0.00084 -0.65778 0.00068 1.25626 84 3PZ -0.00005 -0.04178 -0.00009 -0.01891 0.00001 85 4XX 0.08571 -0.00073 0.50687 0.00011 0.34256 86 4YY -0.15165 0.00012 -0.00091 -0.00006 -0.15235 87 4ZZ 0.03843 0.00060 -0.51194 -0.00006 -0.26436 88 4XY 0.14640 -0.00008 0.07930 0.00003 0.05834 89 4XZ -0.00007 -0.21994 -0.00043 0.50868 0.00002 90 4YZ 0.00002 0.04564 0.00007 -0.12125 0.00004 91 7 N 1S 0.00104 0.00001 -0.00989 0.00000 0.00598 92 2S -0.54667 0.00001 -0.03972 -0.00008 -0.04831 93 2PX 0.05452 -0.00012 0.08929 0.00002 0.04014 94 2PY 0.20137 0.00028 -0.21552 -0.00002 -0.01054 95 2PZ 0.00000 0.00799 0.00002 -0.03750 0.00001 96 3S 2.26776 -0.00024 0.45179 0.00050 0.15204 97 3PX -2.12476 -0.00061 0.36104 -0.00026 -0.00816 98 3PY -0.75568 0.00085 -0.43954 -0.00034 -1.48816 99 3PZ 0.00001 -0.00813 0.00004 -0.14159 0.00001 100 4XX -0.22821 0.00036 -0.22369 -0.00013 -0.43842 101 4YY 0.02069 -0.00036 0.22457 0.00008 0.39761 102 4ZZ 0.25597 0.00006 -0.03198 0.00007 0.08918 103 4XY -0.37007 0.00005 -0.02219 -0.00007 -0.14876 104 4XZ 0.00000 -0.21261 -0.00034 0.13722 0.00003 105 4YZ -0.00001 0.27418 0.00034 0.08513 -0.00008 106 8 C 1S -0.00369 -0.00002 0.01707 0.00001 0.01497 107 2S -0.28221 0.00006 0.03435 -0.00004 -0.36357 108 2PX 0.08368 -0.00005 0.01516 0.00003 0.16444 109 2PY -0.05064 0.00025 -0.13131 -0.00006 -0.29184 110 2PZ 0.00002 0.11689 0.00017 -0.03933 0.00000 111 3S -0.30947 0.00118 -0.89152 -0.00047 -1.47996 112 3PX 2.04954 0.00020 0.09767 0.00036 0.07576 113 3PY -0.81176 0.00070 -0.59861 -0.00022 -0.28775 114 3PZ -0.00003 0.16007 0.00022 0.00895 0.00001 115 4XX -0.12912 -0.00008 0.01435 -0.00001 0.07343 116 4YY 0.37557 0.00046 -0.32578 -0.00007 -0.19753 117 4ZZ -0.30345 -0.00034 0.28598 0.00008 0.13098 118 4XY 0.37503 0.00023 -0.14550 0.00000 -0.04054 119 4XZ -0.00001 0.02842 -0.00004 0.26825 -0.00005 120 4YZ -0.00005 0.03230 -0.00011 0.43498 -0.00013 121 9 N 1S -0.00987 0.00001 -0.00309 0.00000 0.00952 122 2S -0.78897 0.00008 -0.00266 -0.00005 0.31809 123 2PX -0.13386 -0.00012 0.09829 0.00001 -0.18860 124 2PY -0.16716 -0.00002 0.00070 -0.00001 0.07201 125 2PZ -0.00001 0.02758 0.00002 0.01983 -0.00001 126 3S 3.35449 -0.00114 0.27957 0.00023 -1.09756 127 3PX -0.66745 0.00007 0.13206 0.00017 1.31409 128 3PY 2.14022 -0.00021 0.30798 0.00025 0.16379 129 3PZ 0.00006 -0.07642 -0.00012 0.00737 -0.00003 130 4XX 0.23173 0.00026 -0.15368 0.00001 -0.05364 131 4YY -0.23679 -0.00022 0.10764 0.00000 0.05099 132 4ZZ 0.08348 -0.00003 0.04421 0.00001 0.05162 133 4XY -0.04702 -0.00012 0.06026 0.00004 0.21366 134 4XZ -0.00002 -0.21149 -0.00038 0.49512 -0.00001 135 4YZ -0.00009 -0.14824 -0.00026 0.02145 -0.00010 136 10 O 1S 0.01591 0.00000 0.00235 0.00000 0.00684 137 2S 0.53987 -0.00008 0.01208 0.00015 0.23375 138 2PX -0.06560 0.00002 -0.01599 0.00000 0.05023 139 2PY -0.09871 0.00010 -0.01641 -0.00003 -0.05944 140 2PZ 0.00000 -0.01145 -0.00002 -0.01524 0.00000 141 3S -1.95663 0.00016 -0.18202 -0.00057 -0.92531 142 3PX 0.21087 -0.00007 0.12544 0.00000 -0.32538 143 3PY 0.43470 -0.00017 0.12709 0.00014 0.20344 144 3PZ 0.00000 0.02995 0.00005 0.09020 -0.00003 145 4XX 0.05903 0.00011 -0.05760 0.00002 0.02286 146 4YY 0.15323 0.00002 -0.02414 0.00003 0.01523 147 4ZZ -0.01214 -0.00018 0.10178 0.00001 0.05214 148 4XY -0.17032 -0.00005 0.02760 0.00001 0.24062 149 4XZ 0.00004 0.11186 0.00023 -0.26318 0.00000 150 4YZ 0.00002 -0.04976 -0.00005 -0.23788 0.00008 151 11 O 1S 0.01440 0.00000 -0.00021 0.00000 0.00085 152 2S 0.62330 0.00015 -0.02872 0.00007 -0.05095 153 2PX -0.16360 -0.00006 0.02323 -0.00001 0.00502 154 2PY 0.08815 0.00009 -0.04707 0.00000 -0.04644 155 2PZ 0.00000 0.03082 0.00004 0.00239 0.00000 156 3S -2.05864 -0.00036 0.01346 -0.00024 0.19794 157 3PX 0.44053 0.00004 0.01953 0.00005 -0.00182 158 3PY -0.27763 -0.00025 0.14622 0.00000 0.12959 159 3PZ -0.00002 -0.11618 -0.00017 -0.00742 -0.00001 160 4XX 0.06727 0.00012 -0.05297 -0.00001 -0.09278 161 4YY 0.00489 -0.00018 0.14751 0.00004 0.01864 162 4ZZ 0.17374 0.00014 -0.11931 -0.00001 0.07017 163 4XY -0.10447 0.00004 -0.01807 -0.00001 -0.05591 164 4XZ 0.00005 0.17147 0.00029 -0.11223 0.00005 165 4YZ 0.00001 -0.12394 -0.00010 -0.20739 0.00004 166 12 O 1S 0.00333 -0.00002 0.01564 0.00001 -0.00757 167 2S 0.08581 -0.00049 0.53598 0.00025 -0.50995 168 2PX 0.00707 -0.00010 0.11540 0.00008 -0.14300 169 2PY -0.01130 0.00004 -0.00233 0.00001 0.02799 170 2PZ -0.00001 0.01428 0.00000 -0.01742 0.00002 171 3S -0.32381 0.00165 -1.79462 -0.00076 1.60059 172 3PX -0.07655 0.00041 -0.43301 -0.00019 0.40491 173 3PY 0.01875 0.00001 -0.07450 -0.00007 -0.24709 174 3PZ 0.00002 -0.04345 0.00000 0.09055 -0.00006 175 4XX 0.02085 -0.00014 0.14606 0.00007 -0.10408 176 4YY 0.07353 -0.00022 0.15964 0.00000 -0.17089 177 4ZZ -0.06553 0.00018 -0.10470 0.00002 0.13303 178 4XY 0.03147 -0.00005 0.03828 0.00000 -0.19152 179 4XZ -0.00001 -0.04281 -0.00001 0.16793 -0.00004 180 4YZ -0.00002 -0.30553 -0.00042 0.01199 -0.00006 181 13 H 1S 0.46919 0.00021 -0.02568 0.00005 0.09191 182 2S 0.36525 0.00005 -0.00372 0.00003 -0.04783 183 14 H 1S 0.76729 -0.00010 0.03063 0.00016 0.43359 184 2S 0.32086 -0.00002 0.01317 0.00004 0.08871 185 15 H 1S 0.09786 -0.00064 0.45728 0.00029 -0.07808 186 2S -0.08043 -0.00008 0.01192 0.00010 0.04932 187 16 H 1S -0.13358 0.00053 -0.07966 0.00008 -0.17925 188 2S -0.09969 0.00030 -0.04293 0.00008 0.08393 151 152 153 154 155 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.31909 2.33597 2.35303 2.46273 2.47675 1 1 N 1S -0.00342 0.00001 -0.00745 0.00057 0.00000 2 2S -0.18888 0.00011 -0.01353 -0.17470 0.00004 3 2PX -0.01490 0.00002 -0.05456 0.09586 0.00008 4 2PY 0.02025 -0.00002 -0.05176 0.08329 0.00000 5 2PZ 0.00001 -0.01187 0.00001 -0.00001 0.00105 6 3S 1.32299 -0.00038 0.49102 0.38844 -0.00021 7 3PX 0.20500 -0.00030 1.38258 -1.23042 -0.00027 8 3PY -0.91612 0.00018 0.04152 -0.70636 -0.00006 9 3PZ 0.00003 -0.05470 -0.00003 0.00001 0.03021 10 4XX 0.00606 -0.00006 0.23888 -0.13421 0.00003 11 4YY 0.06934 0.00003 -0.19740 0.15168 -0.00005 12 4ZZ -0.03917 0.00006 -0.03623 -0.00933 0.00005 13 4XY -0.22877 -0.00005 -0.23003 0.16292 -0.00001 14 4XZ 0.00000 0.12912 -0.00004 0.00014 -0.42992 15 4YZ -0.00005 0.18861 -0.00004 0.00004 -0.15968 16 2 C 1S 0.01462 0.00002 0.02433 -0.01023 0.00001 17 2S 0.09903 0.00009 0.08051 -0.13991 -0.00003 18 2PX 0.08414 0.00003 0.05969 0.03550 -0.00001 19 2PY 0.00543 0.00016 0.20972 -0.27727 -0.00002 20 2PZ -0.00001 -0.01162 0.00000 0.00002 -0.04478 21 3S -0.21363 -0.00027 -0.15098 0.07579 -0.00009 22 3PX -0.58449 -0.00091 -0.52096 -0.05464 -0.00029 23 3PY -0.24991 -0.00017 1.39922 -1.76318 -0.00029 24 3PZ 0.00006 -0.05328 0.00004 0.00007 -0.04453 25 4XX -0.13855 -0.00016 -0.17763 -0.12733 -0.00004 26 4YY 0.00221 0.00008 0.03014 0.22492 0.00009 27 4ZZ 0.18242 0.00011 0.22434 -0.02926 0.00002 28 4XY -0.00244 0.00007 -0.05148 0.09290 0.00005 29 4XZ 0.00003 0.02814 0.00002 -0.00006 0.18062 30 4YZ -0.00005 0.31239 -0.00011 0.00018 -0.52911 31 3 N 1S -0.00240 -0.00001 -0.00098 -0.02636 -0.00002 32 2S 0.05468 -0.00030 0.09541 -0.32198 -0.00045 33 2PX -0.11889 -0.00006 0.07091 -0.04716 -0.00008 34 2PY 0.04771 -0.00003 0.02731 -0.00965 -0.00005 35 2PZ 0.00000 0.01476 0.00000 0.00001 0.00722 36 3S -0.84596 0.00137 -0.38142 1.70903 0.00197 37 3PX 0.12376 0.00066 -1.46982 2.30796 0.00110 38 3PY -0.37198 0.00101 0.14790 0.57135 0.00066 39 3PZ -0.00010 0.20703 -0.00002 -0.00004 0.03243 40 4XX 0.16931 0.00018 -0.20495 0.32899 0.00021 41 4YY -0.18108 -0.00019 0.15601 -0.05323 0.00004 42 4ZZ -0.01723 0.00006 0.02942 -0.24136 -0.00023 43 4XY -0.08947 -0.00006 -0.28608 0.65469 0.00027 44 4XZ -0.00004 0.18593 -0.00001 -0.00013 0.56905 45 4YZ -0.00005 0.34244 -0.00006 0.00002 -0.07916 46 4 C 1S -0.04787 -0.00001 -0.02615 -0.00375 -0.00001 47 2S -0.61643 -0.00022 0.34189 -0.05819 -0.00019 48 2PX -0.07549 0.00013 0.03268 0.71896 0.00037 49 2PY 0.30417 0.00015 0.03518 0.01322 0.00006 50 2PZ 0.00000 -0.02676 0.00000 0.00002 -0.00309 51 3S 2.72375 -0.00055 1.47244 0.80073 0.00050 52 3PX -2.83367 0.00120 -1.09283 3.53266 0.00229 53 3PY 2.92164 -0.00005 -1.20172 0.26955 0.00053 54 3PZ 0.00001 -0.04728 -0.00010 0.00018 0.01649 55 4XX 0.05349 -0.00007 0.04607 0.04337 0.00000 56 4YY 0.30476 0.00020 0.39562 0.00567 0.00003 57 4ZZ -0.32028 -0.00013 -0.33485 -0.03333 -0.00004 58 4XY -0.06067 -0.00002 -0.19101 -0.36616 -0.00007 59 4XZ -0.00011 0.63119 -0.00002 -0.00026 0.45977 60 4YZ 0.00001 -0.24240 0.00009 -0.00016 0.30686 61 5 C 1S -0.01331 0.00000 -0.00633 0.00541 0.00003 62 2S -0.40686 -0.00004 -0.47538 0.13570 0.00022 63 2PX 0.07007 0.00006 0.24277 -0.10107 -0.00002 64 2PY 0.19004 0.00018 0.29004 -0.00846 -0.00001 65 2PZ 0.00000 0.05970 -0.00001 -0.00001 0.02876 66 3S 0.69382 0.00010 1.00944 0.74245 -0.00128 67 3PX 3.39389 -0.00116 2.04666 -0.98248 -0.00127 68 3PY 4.80785 -0.00037 -0.08226 1.20048 0.00024 69 3PZ -0.00001 0.01766 0.00011 -0.00008 -0.03988 70 4XX 0.19788 0.00005 0.13061 0.08394 -0.00008 71 4YY -0.16680 -0.00008 -0.22793 -0.06569 -0.00007 72 4ZZ -0.02203 0.00003 0.05451 0.02306 0.00017 73 4XY 0.21441 0.00014 0.32616 0.06453 0.00003 74 4XZ 0.00000 -0.02273 -0.00010 0.00010 -0.26803 75 4YZ -0.00001 -0.21817 0.00007 -0.00015 0.27266 76 6 C 1S 0.03426 0.00000 0.03873 0.00566 -0.00001 77 2S 0.64110 -0.00008 -0.06707 0.21383 0.00003 78 2PX 0.37192 0.00000 -0.04539 0.04656 -0.00002 79 2PY -0.14865 0.00006 0.20301 -0.07565 -0.00008 80 2PZ 0.00000 0.10522 0.00000 -0.00003 0.09477 81 3S -2.91777 0.00041 -2.42219 -0.27467 0.00106 82 3PX 5.02250 -0.00042 0.19612 0.90798 -0.00019 83 3PY 0.56383 -0.00036 1.05170 0.13279 -0.00042 84 3PZ 0.00000 0.12972 -0.00006 -0.00003 0.10138 85 4XX -0.03008 -0.00015 -0.22592 -0.06411 0.00007 86 4YY -0.19584 0.00008 -0.06431 0.00553 -0.00001 87 4ZZ 0.16693 0.00006 0.28522 0.00342 -0.00007 88 4XY -0.14589 0.00000 -0.01276 0.01057 0.00003 89 4XZ 0.00000 0.27170 -0.00009 -0.00004 -0.06275 90 4YZ 0.00000 0.04126 0.00005 -0.00013 0.36979 91 7 N 1S 0.01169 0.00000 0.00955 0.01921 0.00000 92 2S 0.10065 0.00007 0.35460 0.35029 0.00000 93 2PX -0.11848 -0.00001 -0.00032 -0.00204 0.00002 94 2PY 0.18129 -0.00002 -0.11655 -0.04230 -0.00001 95 2PZ 0.00000 0.01644 0.00000 0.00000 0.00551 96 3S -0.28876 -0.00027 -1.28420 -1.57187 -0.00013 97 3PX 1.61689 -0.00017 -1.38055 -0.17248 0.00022 98 3PY -3.11977 0.00051 1.29820 0.02168 -0.00014 99 3PZ 0.00004 -0.01023 0.00002 0.00001 0.00037 100 4XX -0.45709 0.00011 0.06971 -0.15374 0.00001 101 4YY 0.38259 -0.00012 -0.20811 0.02924 0.00005 102 4ZZ 0.11196 0.00002 0.13931 0.16550 -0.00003 103 4XY 0.26685 0.00002 -0.34625 -0.00514 0.00009 104 4XZ -0.00003 0.24973 -0.00005 0.00002 -0.14258 105 4YZ 0.00004 -0.47779 0.00008 0.00003 0.04296 106 8 C 1S 0.01535 0.00001 0.02070 0.00081 0.00000 107 2S -0.19892 0.00013 -0.09570 -0.01718 0.00010 108 2PX 0.02152 0.00001 0.23519 0.17198 -0.00003 109 2PY -0.31147 0.00014 0.24973 0.09791 -0.00001 110 2PZ 0.00001 -0.06425 0.00001 0.00000 0.04045 111 3S -1.19480 0.00010 -0.66142 -0.44051 0.00012 112 3PX -0.51178 0.00044 1.69896 0.54482 -0.00023 113 3PY -2.58358 0.00039 2.70904 1.31351 -0.00017 114 3PZ -0.00005 0.00884 0.00002 -0.00001 0.04601 115 4XX -0.11177 -0.00007 -0.05192 0.12867 0.00007 116 4YY -0.04640 0.00005 -0.07643 -0.21948 -0.00011 117 4ZZ 0.15154 0.00002 0.18166 -0.03325 -0.00005 118 4XY -0.14505 0.00001 -0.05485 -0.07439 0.00000 119 4XZ 0.00000 -0.18179 0.00002 -0.00002 0.13450 120 4YZ -0.00001 -0.41163 0.00006 0.00002 0.01168 121 9 N 1S -0.00864 0.00000 -0.02064 0.03136 0.00003 122 2S -0.17244 -0.00003 -0.51793 0.28936 0.00041 123 2PX 0.24449 0.00002 -0.02488 0.01365 0.00002 124 2PY 0.01528 -0.00001 -0.06824 -0.00475 0.00004 125 2PZ 0.00000 -0.04909 0.00000 0.00001 0.00045 126 3S 1.19199 -0.00015 2.39386 -1.75598 -0.00201 127 3PX -2.08677 0.00033 2.26710 2.07726 0.00038 128 3PY 0.68433 0.00006 0.40993 -1.00964 -0.00079 129 3PZ 0.00005 -0.18312 0.00003 -0.00002 -0.06415 130 4XX 0.27303 0.00007 -0.07468 -0.04642 -0.00003 131 4YY -0.30177 -0.00006 0.27331 -0.23887 -0.00023 132 4ZZ 0.04898 0.00000 -0.17805 0.26415 0.00023 133 4XY -0.09268 0.00005 0.43545 0.70190 0.00022 134 4XZ -0.00006 0.17828 -0.00004 -0.00005 0.14133 135 4YZ 0.00000 -0.31591 0.00006 0.00006 -0.13515 136 10 O 1S -0.00731 0.00000 -0.00004 0.00350 0.00000 137 2S 0.05896 -0.00010 0.08980 0.02792 0.00000 138 2PX 0.13953 0.00000 0.02361 0.02767 -0.00002 139 2PY -0.08258 0.00005 -0.02043 0.01236 -0.00001 140 2PZ 0.00000 0.01832 0.00000 0.00000 0.00668 141 3S 0.13385 0.00026 -0.22781 -0.12847 0.00002 142 3PX -0.97875 0.00004 -0.10776 -0.20502 0.00005 143 3PY -0.07260 -0.00007 0.00689 0.02103 0.00002 144 3PZ 0.00001 -0.10351 0.00000 0.00006 -0.18183 145 4XX 0.05351 0.00001 0.01580 0.00016 -0.00001 146 4YY -0.02509 -0.00001 0.00004 0.01741 0.00002 147 4ZZ -0.02894 -0.00003 0.00264 -0.00007 0.00000 148 4XY 0.54852 0.00001 0.09423 0.13881 0.00000 149 4XZ 0.00002 -0.10735 0.00004 0.00001 0.04204 150 4YZ -0.00001 0.19635 0.00003 -0.00015 0.41002 151 11 O 1S 0.00121 0.00000 -0.00179 0.00718 0.00000 152 2S 0.08116 0.00008 0.04648 -0.11083 -0.00004 153 2PX -0.02437 -0.00001 0.02728 0.09518 0.00003 154 2PY -0.05605 0.00004 0.09844 -0.00602 -0.00002 155 2PZ 0.00000 0.00069 0.00000 0.00000 0.00161 156 3S -0.31056 -0.00024 -0.04693 0.18103 0.00005 157 3PX 0.28543 -0.00001 -0.32868 -0.23771 -0.00001 158 3PY 0.44273 -0.00016 -0.65597 -0.29287 0.00005 159 3PZ 0.00001 0.00218 -0.00001 0.00002 -0.06138 160 4XX -0.24617 0.00009 0.30854 0.22871 0.00005 161 4YY 0.26636 -0.00005 -0.30542 -0.25933 -0.00004 162 4ZZ -0.01054 -0.00001 -0.00377 0.04227 0.00000 163 4XY -0.20863 0.00006 0.25718 0.16711 0.00002 164 4XZ 0.00001 0.06323 -0.00001 -0.00003 0.10690 165 4YZ 0.00000 0.17895 -0.00003 0.00001 -0.08835 166 12 O 1S -0.00009 0.00000 -0.00106 -0.00183 0.00000 167 2S 0.22165 0.00027 0.23173 0.13040 0.00009 168 2PX 0.09443 0.00009 0.12315 0.08552 0.00003 169 2PY 0.01987 0.00003 0.07690 -0.05456 0.00001 170 2PZ 0.00000 -0.00612 0.00000 0.00001 -0.00316 171 3S -0.55065 -0.00081 -0.43175 -0.27962 -0.00025 172 3PX -0.15272 -0.00020 -0.10936 -0.15589 -0.00008 173 3PY -0.02000 -0.00004 -0.41637 0.49203 0.00006 174 3PZ 0.00000 0.04531 -0.00001 -0.00005 0.06801 175 4XX 0.05445 0.00006 0.09911 -0.07623 -0.00002 176 4YY 0.04654 0.00004 -0.01996 0.08734 0.00004 177 4ZZ -0.04564 -0.00002 -0.01133 0.01603 -0.00001 178 4XY -0.06075 -0.00001 -0.31633 0.43764 0.00011 179 4XZ 0.00000 0.09587 -0.00003 -0.00007 0.12567 180 4YZ 0.00002 -0.11703 0.00004 -0.00008 0.22186 181 13 H 1S 0.31548 0.00009 -0.32029 0.12091 0.00018 182 2S 0.11242 0.00003 0.13693 -0.27441 -0.00020 183 14 H 1S 0.10908 -0.00005 0.42747 0.25215 -0.00008 184 2S -0.05767 -0.00002 -0.06751 -0.01802 0.00004 185 15 H 1S -0.03446 -0.00008 0.10211 -0.00481 0.00003 186 2S 0.19245 -0.00008 0.04524 0.06028 -0.00003 187 16 H 1S 0.12307 0.00039 -0.04712 -0.05474 -0.00006 188 2S -0.02813 0.00021 -0.02962 0.29257 0.00023 156 157 158 159 160 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.51574 2.52961 2.55711 2.59277 2.60042 1 1 N 1S 0.00691 -0.03940 -0.05441 0.03567 -0.00001 2 2S 0.02983 -0.31876 -0.95780 0.19854 -0.00011 3 2PX 0.06476 -0.08439 -0.09872 -0.03450 -0.00001 4 2PY 0.05486 -0.12429 0.06885 0.02218 0.00000 5 2PZ -0.00001 0.00001 0.00000 -0.00001 -0.00216 6 3S -0.33990 1.80410 4.16378 -1.15460 0.00055 7 3PX 1.14635 1.47535 0.52885 1.07063 -0.00009 8 3PY 0.75190 0.00060 -0.97387 0.90765 -0.00019 9 3PZ 0.00001 0.00001 0.00013 -0.00004 -0.05407 10 4XX 0.30205 0.44325 0.23104 0.02857 0.00000 11 4YY -0.33430 -0.10188 0.31985 -0.25193 0.00008 12 4ZZ 0.04414 -0.30849 -0.48483 0.29492 -0.00009 13 4XY -0.56608 -0.10983 0.07145 -0.43337 0.00006 14 4XZ 0.00010 0.00012 -0.00005 0.00003 -0.12387 15 4YZ 0.00007 0.00002 0.00001 0.00007 0.02170 16 2 C 1S -0.06464 0.09051 0.00991 -0.06679 0.00001 17 2S 0.28836 -0.10690 -0.06251 0.12939 -0.00004 18 2PX 0.38780 -0.29646 -0.01834 0.32596 -0.00005 19 2PY 0.06591 0.25640 -0.36911 0.21425 -0.00005 20 2PZ -0.00001 0.00003 -0.00002 -0.00004 0.02163 21 3S 2.10643 -1.89575 -0.40069 1.76764 -0.00030 22 3PX 0.54395 -1.69170 -0.30647 0.73914 -0.00013 23 3PY 0.25020 1.27674 -1.42931 0.99824 -0.00023 24 3PZ -0.00009 0.00012 0.00002 -0.00006 0.01402 25 4XX 0.15734 -0.21765 -0.05980 0.13114 -0.00004 26 4YY 0.30961 -0.08474 0.00063 0.21175 -0.00003 27 4ZZ -0.52372 0.64850 0.11000 -0.47012 0.00009 28 4XY -0.08454 0.03932 -0.19359 -0.04482 -0.00003 29 4XZ -0.00009 0.00000 0.00011 0.00005 -0.12955 30 4YZ 0.00007 0.00009 -0.00002 0.00000 -0.00473 31 3 N 1S 0.02839 -0.06299 0.02516 0.03195 0.00000 32 2S 0.12673 -0.95961 0.72816 0.21113 0.00005 33 2PX 0.01995 0.04007 0.15193 0.11543 0.00000 34 2PY -0.05692 -0.04595 0.12873 -0.06208 0.00001 35 2PZ -0.00002 0.00002 0.00000 -0.00001 -0.00093 36 3S -0.79757 4.89375 -2.49520 -1.32852 -0.00014 37 3PX 0.58208 0.01246 -0.06623 -0.56365 -0.00003 38 3PY -0.68335 2.16868 -0.42738 -0.13956 0.00007 39 3PZ 0.00003 0.00009 -0.00008 -0.00003 0.04409 40 4XX -0.05415 0.35612 -0.07188 -0.10339 -0.00002 41 4YY -0.14583 0.24284 -0.28043 -0.07176 -0.00002 42 4ZZ 0.21674 -0.48329 0.31252 0.23532 0.00003 43 4XY 0.49165 -0.05878 0.15810 0.19037 -0.00003 44 4XZ -0.00002 -0.00014 0.00014 0.00002 -0.00227 45 4YZ -0.00004 0.00008 0.00004 -0.00002 0.07430 46 4 C 1S -0.00677 0.03696 0.08290 -0.00570 0.00001 47 2S -0.14466 -0.01076 0.18833 0.42371 0.00001 48 2PX -0.06169 0.35733 -0.09969 0.06549 -0.00002 49 2PY 0.10135 -0.07106 -0.20260 -0.17102 -0.00002 50 2PZ 0.00001 0.00003 -0.00001 0.00000 -0.00328 51 3S -0.25662 -3.04139 -3.77644 -0.54685 -0.00039 52 3PX 0.18552 3.03453 -2.24242 -0.61794 -0.00019 53 3PY 0.17790 -1.74911 -2.32396 -1.54379 -0.00023 54 3PZ -0.00005 0.00006 -0.00004 -0.00008 -0.08982 55 4XX -0.02876 -0.08392 -0.19640 -0.03174 -0.00002 56 4YY 0.04167 -0.06182 -0.28858 -0.12359 -0.00002 57 4ZZ -0.05773 0.20130 0.55979 -0.12104 0.00007 58 4XY 0.11424 -0.07273 -0.11420 -0.06948 0.00003 59 4XZ -0.00004 -0.00018 0.00006 0.00001 0.09112 60 4YZ -0.00001 -0.00006 0.00009 0.00003 -0.16972 61 5 C 1S 0.03688 0.02321 -0.08732 -0.05882 -0.00001 62 2S 0.06289 -0.34849 -0.71915 -0.33076 -0.00007 63 2PX 0.22220 0.36094 0.24976 0.03035 0.00001 64 2PY 0.00330 -0.01999 -0.06610 0.02684 0.00000 65 2PZ 0.00000 0.00000 0.00002 -0.00001 0.00541 66 3S -1.83199 0.29858 4.84146 2.87384 0.00063 67 3PX -0.03453 0.04473 4.03268 1.81427 0.00038 68 3PY -1.06431 -3.30495 -1.95162 -0.66893 -0.00013 69 3PZ 0.00004 0.00013 0.00005 0.00006 0.10140 70 4XX -0.22114 -0.24222 0.06663 0.05616 0.00003 71 4YY -0.08115 0.18242 0.51520 0.23488 0.00005 72 4ZZ 0.25915 0.21132 -0.52860 -0.35970 -0.00008 73 4XY -0.02337 0.06931 0.06034 0.08678 0.00003 74 4XZ 0.00000 0.00000 -0.00002 -0.00001 -0.22405 75 4YZ -0.00002 -0.00003 0.00008 0.00001 -0.15412 76 6 C 1S 0.02861 0.02532 0.07948 0.00645 0.00001 77 2S -0.10356 0.13412 0.23907 0.32019 0.00002 78 2PX -0.17139 -0.08619 0.12599 0.23055 0.00002 79 2PY -0.02274 0.00412 0.22084 -0.01386 0.00004 80 2PZ -0.00001 -0.00001 0.00005 0.00000 -0.04750 81 3S 0.37289 0.82209 -3.44898 -1.07756 -0.00050 82 3PX -1.32484 -1.86689 0.12745 1.08537 0.00001 83 3PY 0.33099 1.28440 2.78001 0.73169 0.00032 84 3PZ -0.00003 -0.00007 0.00000 -0.00001 -0.13117 85 4XX 0.29636 0.16168 -0.10558 -0.02821 -0.00004 86 4YY -0.35913 -0.27982 -0.20740 -0.06486 -0.00003 87 4ZZ 0.23928 0.16502 0.45447 -0.02575 0.00008 88 4XY -0.02119 -0.07226 -0.16189 -0.29051 0.00001 89 4XZ -0.00002 0.00000 0.00003 0.00004 -0.11644 90 4YZ -0.00004 -0.00003 0.00024 -0.00002 -0.34550 91 7 N 1S -0.03050 -0.00781 -0.00683 0.06173 -0.00001 92 2S -0.44188 -0.33724 -0.17214 0.48533 -0.00004 93 2PX 0.07970 0.04104 -0.03865 -0.01630 -0.00001 94 2PY -0.11169 -0.01463 0.00221 0.07774 0.00001 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01319 96 3S 2.03170 1.57627 1.34028 -2.38571 0.00027 97 3PX -0.40191 -0.29213 -0.82891 0.45353 -0.00014 98 3PY 0.11322 0.41336 0.32905 0.54791 0.00004 99 3PZ -0.00001 -0.00002 0.00000 0.00002 0.05342 100 4XX 0.29994 0.21339 0.07345 -0.04472 0.00003 101 4YY 0.06552 -0.02668 -0.03036 -0.41541 0.00001 102 4ZZ -0.33885 -0.10278 0.00740 0.51869 -0.00004 103 4XY 0.13362 -0.00967 -0.11618 0.00443 -0.00001 104 4XZ 0.00001 0.00002 -0.00002 0.00000 -0.06033 105 4YZ 0.00000 0.00001 -0.00002 -0.00005 -0.15960 106 8 C 1S 0.05587 -0.03017 0.01812 -0.10369 0.00001 107 2S -0.01466 0.15914 -0.30772 -0.01935 -0.00002 108 2PX 0.17280 -0.23360 0.13023 -0.24219 0.00001 109 2PY 0.07947 -0.10926 -0.00089 0.18062 -0.00002 110 2PZ 0.00001 0.00000 0.00000 0.00002 0.16206 111 3S -1.25418 0.95293 -0.55316 2.01882 -0.00009 112 3PX 0.63850 -0.83314 0.58581 -1.10957 0.00007 113 3PY -0.33715 -0.47848 0.49874 0.79672 0.00004 114 3PZ -0.00001 0.00000 -0.00002 0.00002 0.12926 115 4XX -0.12503 0.23793 0.02360 0.29592 0.00000 116 4YY -0.19497 -0.07629 0.08851 0.19549 0.00002 117 4ZZ 0.45181 -0.23529 0.11593 -0.72058 0.00002 118 4XY -0.07438 0.04764 0.01800 -0.15926 0.00001 119 4XZ 0.00003 -0.00004 -0.00004 0.00006 0.84850 120 4YZ -0.00003 0.00000 -0.00002 -0.00005 -0.34594 121 9 N 1S -0.02613 0.04328 -0.02406 0.04977 -0.00001 122 2S -0.07143 0.81673 -0.35512 0.38994 -0.00003 123 2PX 0.05396 -0.06045 -0.15752 -0.08880 -0.00003 124 2PY 0.06893 0.07367 -0.01094 -0.02934 0.00001 125 2PZ 0.00000 0.00002 0.00000 0.00000 0.00458 126 3S 0.82612 -3.64461 2.26308 -1.85413 0.00025 127 3PX 0.26495 0.11722 0.31667 0.03270 0.00003 128 3PY 0.40350 -1.17961 1.10011 -0.39377 0.00006 129 3PZ 0.00004 -0.00002 0.00000 0.00003 0.06041 130 4XX 0.37444 -0.25737 0.04396 -0.21999 -0.00001 131 4YY -0.27238 -0.24631 0.16828 -0.12765 0.00004 132 4ZZ -0.13730 0.39832 -0.14941 0.42835 -0.00004 133 4XY 0.16560 -0.11059 -0.13296 -0.20832 -0.00003 134 4XZ -0.00002 -0.00005 -0.00003 -0.00001 0.24342 135 4YZ 0.00000 0.00002 -0.00003 0.00000 0.18744 136 10 O 1S -0.01111 0.00081 -0.00360 0.00309 0.00000 137 2S 0.35066 0.40023 0.42676 0.07505 0.00005 138 2PX -0.05698 -0.02437 0.05892 0.04663 0.00001 139 2PY -0.22721 -0.14112 -0.11364 -0.00093 -0.00001 140 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00280 141 3S -0.49541 -1.23745 -1.32091 -0.31965 -0.00013 142 3PX 0.32526 0.32538 -0.10727 -0.23946 -0.00002 143 3PY 0.21208 0.35434 0.32328 0.04527 0.00004 144 3PZ 0.00003 0.00004 -0.00009 0.00001 0.16827 145 4XX -0.02462 0.09554 0.13329 0.01462 0.00002 146 4YY 0.03437 -0.00776 -0.10743 -0.00957 -0.00003 147 4ZZ 0.02935 -0.02445 -0.03149 0.01507 0.00000 148 4XY -0.18293 -0.18771 -0.00507 -0.00228 0.00003 149 4XZ 0.00000 0.00000 0.00000 -0.00001 0.02801 150 4YZ -0.00005 -0.00005 0.00023 -0.00002 -0.33548 151 11 O 1S -0.01255 0.00583 -0.00624 0.01805 0.00000 152 2S 0.13784 -0.15953 0.06012 -0.45864 0.00003 153 2PX -0.05912 0.05936 -0.02299 0.21137 -0.00002 154 2PY 0.03568 -0.07480 0.02824 -0.10263 0.00001 155 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.01920 156 3S -0.17832 0.23196 -0.06877 0.71713 -0.00002 157 3PX 0.03266 0.02173 -0.02396 -0.27116 0.00001 158 3PY -0.03384 0.22797 -0.13920 0.09952 -0.00001 159 3PZ -0.00001 0.00002 0.00002 -0.00003 -0.35888 160 4XX 0.02069 -0.01687 -0.00543 0.08036 0.00000 161 4YY -0.01030 0.03288 -0.03680 -0.03586 0.00001 162 4ZZ -0.07874 -0.01522 0.00324 -0.00139 -0.00001 163 4XY 0.06566 -0.04240 0.03129 -0.09539 -0.00001 164 4XZ 0.00003 -0.00002 -0.00002 0.00008 0.73556 165 4YZ -0.00001 0.00002 0.00003 -0.00003 -0.42174 166 12 O 1S 0.00682 -0.01365 -0.00278 0.00682 0.00000 167 2S -0.06176 0.36121 0.12109 -0.13617 0.00004 168 2PX -0.07031 0.14881 0.06482 -0.06945 0.00002 169 2PY -0.00162 0.07556 -0.08318 0.02486 -0.00001 170 2PZ 0.00000 0.00001 0.00000 0.00000 -0.00411 171 3S -0.11570 -0.76107 -0.28281 0.20420 -0.00005 172 3PX -0.02113 -0.19540 -0.12817 0.10209 -0.00003 173 3PY -0.06942 -0.40873 0.43911 -0.24389 0.00006 174 3PZ 0.00000 -0.00004 0.00003 0.00003 -0.04666 175 4XX 0.07033 -0.06550 -0.04878 0.13524 -0.00003 176 4YY -0.06319 0.07186 0.06135 -0.10799 0.00001 177 4ZZ -0.00039 -0.05413 -0.00987 0.00107 0.00001 178 4XY -0.06875 -0.22868 0.22985 -0.15403 0.00002 179 4XZ -0.00004 -0.00005 0.00008 0.00008 -0.11574 180 4YZ -0.00003 -0.00004 0.00001 0.00001 -0.01132 181 13 H 1S 0.21035 0.18859 -0.05434 0.18898 -0.00006 182 2S -0.03800 -0.30262 0.16706 -0.05044 0.00001 183 14 H 1S -0.36017 -0.21245 0.04333 0.19038 -0.00001 184 2S 0.07657 0.08437 -0.05024 -0.14786 0.00000 185 15 H 1S -0.09270 -0.05146 -0.28603 -0.00037 -0.00005 186 2S -0.01580 0.00967 0.29096 -0.01091 0.00003 187 16 H 1S -0.09483 -0.09722 0.27917 0.07689 0.00007 188 2S -0.04062 0.38490 -0.21168 -0.01508 -0.00001 161 162 163 164 165 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.63110 2.66635 2.70229 2.70613 2.75185 1 1 N 1S 0.00000 -0.00001 -0.00009 0.04333 -0.07012 2 2S -0.00005 0.00011 -0.00112 0.54350 -0.79183 3 2PX 0.00000 0.00002 -0.00004 0.02109 0.05043 4 2PY 0.00001 -0.00003 0.00000 0.00814 0.04575 5 2PZ 0.00762 -0.03311 0.01838 0.00003 0.00002 6 3S 0.00017 -0.00033 0.00533 -2.65466 3.74524 7 3PX 0.00000 -0.00019 0.00165 -0.81739 0.28490 8 3PY -0.00016 0.00019 -0.00135 0.58755 -1.54148 9 3PZ 0.02855 -0.08986 0.14854 0.00024 0.00005 10 4XX 0.00000 0.00002 0.00063 -0.32103 0.39085 11 4YY 0.00000 -0.00003 0.00015 -0.07919 0.18422 12 4ZZ 0.00000 -0.00006 -0.00068 0.35235 -0.52190 13 4XY 0.00003 0.00005 -0.00017 0.09403 0.26178 14 4XZ -0.13854 0.11780 0.27060 0.00054 -0.00002 15 4YZ -0.15150 0.33046 -0.16398 -0.00038 -0.00003 16 2 C 1S 0.00000 -0.00001 0.00007 -0.03522 -0.00818 17 2S -0.00001 -0.00003 0.00032 -0.15669 -0.10326 18 2PX -0.00001 0.00000 -0.00021 0.11276 -0.03039 19 2PY -0.00005 0.00000 -0.00035 0.15534 -0.54570 20 2PZ 0.01253 -0.16196 0.04008 0.00009 0.00001 21 3S -0.00011 0.00000 -0.00079 0.41115 -0.27501 22 3PX -0.00004 0.00043 -0.00144 0.71780 0.03714 23 3PY -0.00005 0.00008 -0.00103 0.49278 -1.56949 24 3PZ 0.01980 -0.07865 0.00729 0.00004 0.00002 25 4XX -0.00003 0.00016 -0.00004 0.00179 0.10572 26 4YY -0.00001 -0.00011 -0.00011 0.06365 -0.13498 27 4ZZ 0.00004 -0.00008 0.00036 -0.17632 -0.01759 28 4XY 0.00001 0.00005 -0.00018 0.08204 -0.32612 29 4XZ -0.07254 0.97940 -0.26485 -0.00066 -0.00005 30 4YZ -0.21035 0.19499 0.03780 0.00005 0.00007 31 3 N 1S 0.00000 -0.00001 -0.00001 0.01261 0.07492 32 2S 0.00002 0.00001 0.00025 -0.08304 0.76545 33 2PX -0.00001 0.00000 -0.00007 0.02310 -0.08560 34 2PY 0.00002 0.00002 0.00016 -0.07785 0.03874 35 2PZ -0.00202 -0.02895 -0.01055 -0.00002 -0.00002 36 3S 0.00001 0.00017 -0.00125 0.40058 -3.56192 37 3PX -0.00001 -0.00004 0.00047 -0.30804 -0.34472 38 3PY -0.00011 -0.00026 -0.00145 0.58380 -1.35103 39 3PZ -0.05220 -0.10441 -0.02080 -0.00005 -0.00006 40 4XX -0.00001 0.00002 0.00031 -0.18934 -0.39326 41 4YY 0.00003 0.00003 -0.00028 0.14494 -0.17677 42 4ZZ -0.00005 -0.00010 -0.00016 0.11225 0.57258 43 4XY 0.00000 -0.00003 0.00009 -0.07021 0.02358 44 4XZ 0.07809 -0.05814 -0.18245 -0.00038 0.00000 45 4YZ -0.12705 -0.29186 0.00662 0.00007 0.00002 46 4 C 1S 0.00000 -0.00001 0.00003 -0.02523 -0.09602 47 2S -0.00001 0.00007 -0.00068 0.35412 0.22603 48 2PX 0.00002 0.00001 -0.00026 0.11497 -0.12519 49 2PY -0.00002 -0.00001 0.00059 -0.29250 0.11731 50 2PZ 0.00653 0.00165 0.00619 0.00001 -0.00002 51 3S 0.00027 0.00065 0.00086 0.16951 4.62588 52 3PX -0.00002 0.00041 -0.00441 2.14982 -1.11495 53 3PY 0.00012 0.00036 0.00367 -1.62720 0.97131 54 3PZ 0.05162 0.02658 0.02986 0.00009 -0.00008 55 4XX 0.00005 0.00005 -0.00038 0.24409 0.15780 56 4YY -0.00004 0.00002 0.00031 -0.13945 0.33261 57 4ZZ 0.00000 -0.00010 0.00030 -0.23405 -0.68270 58 4XY -0.00005 -0.00006 0.00006 -0.03123 0.04993 59 4XZ -0.23665 -0.25628 -0.30040 -0.00057 0.00011 60 4YZ 0.49467 0.02333 0.04704 0.00010 0.00002 61 5 C 1S 0.00000 0.00001 0.00016 -0.07069 0.09207 62 2S 0.00004 0.00013 0.00007 0.00377 -0.02579 63 2PX 0.00000 -0.00003 0.00032 -0.15383 0.08676 64 2PY -0.00002 0.00002 -0.00003 0.02166 0.18770 65 2PZ -0.03886 0.00042 0.03305 0.00005 0.00001 66 3S -0.00033 -0.00056 -0.01028 4.45997 -4.52026 67 3PX 0.00001 -0.00039 0.00077 -0.58183 1.14182 68 3PY 0.00009 0.00020 0.00078 -0.21431 1.04935 69 3PZ -0.04514 0.03116 -0.14234 -0.00037 0.00009 70 4XX 0.00001 -0.00003 -0.00043 0.18954 -0.16032 71 4YY 0.00000 -0.00010 -0.00031 0.11544 -0.35257 72 4ZZ 0.00001 0.00008 0.00101 -0.43353 0.59947 73 4XY -0.00006 0.00001 -0.00035 0.14252 0.07125 74 4XZ 0.00560 0.03651 0.51573 0.00109 -0.00010 75 4YZ 0.48914 -0.00214 0.12032 0.00024 0.00001 76 6 C 1S 0.00000 0.00001 -0.00021 0.09739 -0.02237 77 2S -0.00003 -0.00002 -0.00074 0.32406 -0.17498 78 2PX -0.00004 -0.00008 0.00009 -0.06911 -0.14467 79 2PY 0.00000 0.00002 -0.00051 0.21751 -0.02710 80 2PZ -0.05943 0.02333 0.10761 0.00021 -0.00001 81 3S -0.00003 -0.00001 0.00542 -2.43137 0.04673 82 3PX -0.00013 -0.00018 -0.00096 0.38383 -0.83314 83 3PY 0.00002 0.00000 -0.00375 1.65103 0.09760 84 3PZ -0.03974 -0.00961 0.17660 0.00037 -0.00005 85 4XX 0.00001 -0.00003 0.00069 -0.33297 0.01591 86 4YY -0.00001 -0.00001 0.00026 -0.10633 0.00248 87 4ZZ 0.00003 0.00006 -0.00125 0.57716 -0.10715 88 4XY 0.00001 0.00013 -0.00069 0.34929 0.25526 89 4XZ 0.43095 0.03779 0.21717 0.00043 -0.00002 90 4YZ -0.37792 0.08437 0.76889 0.00157 -0.00009 91 7 N 1S 0.00000 -0.00002 0.00013 -0.06799 -0.02247 92 2S -0.00002 -0.00012 0.00131 -0.64092 -0.15330 93 2PX 0.00001 -0.00001 0.00017 -0.07682 0.00495 94 2PY -0.00002 -0.00001 -0.00021 0.09955 -0.01053 95 2PZ 0.00311 0.01023 0.03036 0.00006 -0.00001 96 3S 0.00009 0.00063 -0.00649 3.14610 0.78092 97 3PX -0.00010 -0.00019 0.00203 -0.97008 -0.21497 98 3PY 0.00006 -0.00016 0.00211 -1.04139 0.11953 99 3PZ -0.00699 0.02420 0.01803 0.00000 0.00000 100 4XX -0.00001 0.00003 -0.00043 0.19757 0.06544 101 4YY 0.00003 0.00011 -0.00078 0.40223 0.08231 102 4ZZ -0.00002 -0.00015 0.00104 -0.52536 -0.14343 103 4XY -0.00002 -0.00007 0.00024 -0.12772 -0.26304 104 4XZ 0.31535 -0.01143 -0.12621 -0.00023 0.00002 105 4YZ -0.42410 -0.09861 -0.19848 -0.00039 0.00002 106 8 C 1S 0.00000 0.00001 -0.00005 0.02068 -0.04284 107 2S -0.00001 0.00004 -0.00002 0.02386 0.02821 108 2PX 0.00003 -0.00003 0.00027 -0.14482 -0.31259 109 2PY 0.00000 -0.00010 0.00096 -0.48479 -0.14274 110 2PZ 0.00857 0.04025 0.06452 0.00012 -0.00001 111 3S -0.00010 -0.00016 0.00096 -0.42775 0.77822 112 3PX 0.00009 0.00002 0.00005 -0.09747 -0.85504 113 3PY 0.00012 -0.00024 0.00276 -1.35992 -0.36243 114 3PZ 0.01961 0.01399 0.03326 0.00006 -0.00001 115 4XX 0.00002 0.00005 -0.00043 0.22948 0.22320 116 4YY -0.00003 -0.00010 0.00041 -0.22481 -0.20485 117 4ZZ 0.00002 0.00006 -0.00022 0.09044 -0.20269 118 4XY -0.00001 0.00007 -0.00098 0.47979 0.05408 119 4XZ -0.15965 0.15146 0.31085 0.00059 -0.00005 120 4YZ -0.48520 -0.16989 -0.28292 -0.00056 0.00004 121 9 N 1S 0.00000 0.00001 -0.00012 0.06304 0.05269 122 2S -0.00004 0.00008 -0.00134 0.68132 0.49178 123 2PX 0.00001 0.00003 0.00013 -0.04614 0.03949 124 2PY -0.00001 0.00000 0.00000 -0.00639 -0.00573 125 2PZ 0.00825 0.01748 0.02474 0.00006 -0.00001 126 3S 0.00014 -0.00043 0.00668 -3.45337 -2.02047 127 3PX 0.00013 0.00001 -0.00105 0.52492 -0.24081 128 3PY -0.00003 -0.00030 0.00179 -0.98430 -0.78211 129 3PZ -0.00628 0.03144 0.04727 0.00006 0.00001 130 4XX 0.00000 -0.00010 0.00117 -0.60086 -0.31486 131 4YY 0.00000 0.00002 -0.00013 0.06260 -0.09516 132 4ZZ -0.00001 0.00006 -0.00087 0.45285 0.42591 133 4XY 0.00006 0.00003 -0.00006 0.04498 -0.14102 134 4XZ -0.47085 -0.11325 -0.11755 -0.00023 0.00002 135 4YZ 0.00540 0.10458 0.15558 0.00029 -0.00004 136 10 O 1S 0.00000 0.00000 0.00004 -0.02164 0.00015 137 2S 0.00002 0.00001 -0.00062 0.26941 -0.00685 138 2PX 0.00000 -0.00001 -0.00001 -0.00193 -0.04027 139 2PY -0.00001 0.00000 0.00012 -0.05197 0.02356 140 2PZ 0.00752 -0.00618 -0.02032 -0.00004 0.00000 141 3S -0.00002 0.00002 0.00138 -0.56785 -0.07268 142 3PX 0.00004 0.00003 0.00036 -0.14669 0.20237 143 3PY 0.00001 -0.00001 -0.00040 0.15547 -0.03719 144 3PZ 0.13723 -0.02225 -0.30437 -0.00062 0.00004 145 4XX -0.00001 0.00000 -0.00015 0.05742 -0.05457 146 4YY 0.00000 0.00000 0.00040 -0.16529 0.08097 147 4ZZ 0.00000 -0.00002 0.00015 -0.08461 -0.02881 148 4XY -0.00003 0.00005 -0.00055 0.25170 0.00631 149 4XZ -0.15115 -0.00827 -0.04267 -0.00009 0.00001 150 4YZ -0.32229 0.07485 0.66930 0.00136 -0.00008 151 11 O 1S 0.00000 0.00000 0.00000 -0.00089 0.00524 152 2S 0.00000 0.00004 -0.00062 0.28470 -0.23592 153 2PX 0.00000 -0.00002 0.00029 -0.13854 0.04958 154 2PY 0.00000 0.00000 0.00000 -0.00260 -0.06807 155 2PZ -0.00214 -0.00955 -0.01909 -0.00003 0.00000 156 3S 0.00001 -0.00007 0.00128 -0.58642 0.46505 157 3PX -0.00002 0.00004 -0.00074 0.35112 -0.12398 158 3PY -0.00003 0.00002 -0.00024 0.13213 0.26247 159 3PZ -0.03370 -0.07233 -0.13559 -0.00026 0.00002 160 4XX 0.00002 0.00001 0.00006 -0.01810 0.09596 161 4YY -0.00002 -0.00002 0.00006 -0.03343 0.01206 162 4ZZ 0.00000 -0.00001 -0.00017 0.08055 -0.06663 163 4XY 0.00002 0.00002 -0.00013 0.06250 -0.08802 164 4XZ 0.13875 0.17567 0.31689 0.00061 -0.00005 165 4YZ 0.10231 -0.06612 -0.13078 -0.00024 0.00002 166 12 O 1S 0.00000 0.00000 -0.00001 0.00483 0.00166 167 2S 0.00001 -0.00017 0.00033 -0.16089 -0.04033 168 2PX 0.00001 -0.00005 0.00004 -0.01478 -0.02357 169 2PY 0.00000 0.00000 -0.00005 0.02437 -0.09908 170 2PZ -0.00260 0.03910 -0.01063 -0.00002 0.00000 171 3S -0.00001 0.00046 -0.00107 0.52000 0.00888 172 3PX -0.00001 0.00016 -0.00038 0.18686 -0.02091 173 3PY 0.00003 0.00001 0.00021 -0.09623 0.45441 174 3PZ -0.03688 0.34481 -0.08652 -0.00024 -0.00002 175 4XX -0.00002 0.00007 -0.00026 0.12753 -0.02655 176 4YY 0.00001 -0.00001 0.00015 -0.07616 0.02830 177 4ZZ 0.00001 -0.00008 -0.00001 0.01724 -0.00349 178 4XY 0.00004 0.00001 0.00002 -0.00330 0.13431 179 4XZ -0.09034 0.85938 -0.21477 -0.00054 -0.00003 180 4YZ 0.05347 0.06334 -0.04975 -0.00011 -0.00003 181 13 H 1S -0.00002 -0.00005 -0.00013 0.05168 0.10231 182 2S -0.00002 -0.00007 0.00056 -0.29053 -0.10921 183 14 H 1S 0.00002 -0.00001 0.00018 -0.08334 0.03458 184 2S 0.00001 0.00006 -0.00059 0.29899 0.08806 185 15 H 1S 0.00005 -0.00005 -0.00031 0.19682 -0.04436 186 2S 0.00002 -0.00008 0.00040 -0.18781 0.30850 187 16 H 1S -0.00007 -0.00016 -0.00012 0.04933 0.16178 188 2S -0.00002 -0.00005 -0.00036 0.15120 -0.31588 166 167 168 169 170 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.81794 2.86209 2.89588 2.94575 2.95096 1 1 N 1S 0.04088 -0.02497 -0.02452 0.00869 -0.02939 2 2S 0.11781 0.01439 -0.08364 0.19271 -0.00687 3 2PX 0.00230 0.10207 0.06004 0.02529 -0.05698 4 2PY 0.10267 -0.02006 -0.04530 -0.02545 -0.06178 5 2PZ -0.00001 0.00001 0.00001 0.00000 0.00001 6 3S -0.95420 0.28669 0.80270 -0.63365 0.31829 7 3PX -0.60977 0.68818 0.51299 -0.04226 0.00247 8 3PY 0.25475 0.19995 -0.29875 0.22704 -0.02929 9 3PZ 0.00001 0.00001 0.00001 -0.00001 0.00000 10 4XX -0.15411 0.20398 0.59585 -0.04648 -0.05439 11 4YY -0.11923 -0.14198 -0.47037 -0.04926 0.10922 12 4ZZ 0.26758 -0.12697 -0.09153 0.06562 -0.15619 13 4XY -0.12533 -0.37968 0.19400 -0.03227 0.09384 14 4XZ -0.00004 0.00003 0.00005 0.00002 -0.00002 15 4YZ -0.00001 0.00002 -0.00008 0.00000 0.00000 16 2 C 1S -0.01880 -0.00826 -0.03680 0.01953 -0.01213 17 2S -0.08005 0.16825 -0.56435 0.90679 -1.00316 18 2PX 0.13798 0.09120 0.40324 -0.58494 0.68183 19 2PY 0.17284 0.05822 -0.04643 -0.07714 0.11678 20 2PZ 0.00000 -0.00001 -0.00001 0.00002 -0.00003 21 3S -0.07736 0.60872 -0.57801 1.05277 -1.41060 22 3PX 0.27696 -0.09581 0.46851 -0.71753 0.70619 23 3PY -0.13905 0.11075 0.08718 0.04362 0.26416 24 3PZ -0.00001 -0.00002 0.00000 0.00000 0.00000 25 4XX 0.02027 0.00297 0.24158 0.25018 -0.31238 26 4YY -0.03508 0.15577 -0.29985 -0.05343 0.03236 27 4ZZ -0.05407 -0.08690 0.03059 -0.22894 0.32901 28 4XY 0.50091 -0.05480 -0.01198 -0.03380 -0.26102 29 4XZ -0.00007 -0.00002 -0.00010 -0.00002 0.00004 30 4YZ -0.00007 0.00000 0.00001 0.00001 0.00000 31 3 N 1S -0.05233 -0.00761 -0.03239 0.00255 0.00173 32 2S -0.06735 0.01520 -0.26451 -0.01745 -0.03311 33 2PX 0.06476 0.13749 0.05273 0.04291 -0.02105 34 2PY 0.10458 0.02531 0.02533 -0.00560 -0.05213 35 2PZ 0.00002 0.00001 0.00001 0.00000 0.00000 36 3S 1.10714 0.54627 1.40607 -0.05894 -0.04037 37 3PX 0.75549 0.47750 0.76948 0.09070 -0.46591 38 3PY 0.22665 0.12089 0.26388 -0.09129 0.21019 39 3PZ 0.00001 0.00002 0.00004 0.00002 -0.00002 40 4XX 0.42219 0.14211 0.43266 -0.07783 0.05821 41 4YY -0.18809 -0.09573 -0.18891 0.11739 -0.14450 42 4ZZ -0.27813 -0.00538 -0.19861 -0.02815 0.02993 43 4XY -0.04642 0.32465 0.31435 0.23919 -0.25305 44 4XZ 0.00005 0.00004 0.00000 0.00000 0.00000 45 4YZ 0.00005 0.00001 0.00003 -0.00003 0.00003 46 4 C 1S 0.01419 0.00416 0.04670 0.03363 0.01430 47 2S -0.32163 -0.02596 -0.36732 -0.13007 0.20630 48 2PX 0.00573 0.27595 0.13733 -0.03148 0.02342 49 2PY 0.31748 -0.15149 0.11759 -0.00614 -0.12765 50 2PZ 0.00000 0.00001 0.00002 0.00001 -0.00001 51 3S -0.63709 -0.28523 -1.18478 -1.24266 -0.67548 52 3PX 0.10796 1.03391 0.38157 -0.80523 0.09119 53 3PY 1.54370 -0.16973 0.93190 0.01721 -1.24412 54 3PZ 0.00007 0.00002 0.00006 -0.00002 -0.00001 55 4XX -0.40435 -0.21405 -0.46556 -0.20705 0.36092 56 4YY 0.38020 0.15027 0.28645 0.09371 -0.41449 57 4ZZ 0.15078 0.02799 0.31451 0.21198 0.03356 58 4XY -0.44708 -0.34349 0.03726 0.21829 -0.07131 59 4XZ 0.00000 -0.00002 -0.00006 -0.00003 0.00004 60 4YZ -0.00005 -0.00001 0.00000 0.00002 -0.00001 61 5 C 1S 0.00850 0.01555 0.01800 -0.02999 -0.00485 62 2S 0.01197 -0.03829 -0.29524 -0.10262 0.08402 63 2PX -0.10533 0.26853 0.04912 -0.07038 0.09481 64 2PY 0.19724 0.13432 -0.08916 -0.03285 -0.12083 65 2PZ 0.00000 0.00001 0.00001 0.00000 0.00000 66 3S -0.21950 -1.01543 -0.34249 1.23466 0.84779 67 3PX -0.32255 -0.30463 0.99377 -0.06180 0.08184 68 3PY 0.91802 -0.72967 0.55794 -0.02225 -0.83517 69 3PZ -0.00007 0.00002 0.00003 -0.00002 0.00002 70 4XX 0.30935 -0.43084 -0.35693 -0.11635 -0.04439 71 4YY -0.38940 0.34433 0.15726 0.11977 0.21768 72 4ZZ 0.01874 0.11148 0.12885 -0.13434 -0.02907 73 4XY -0.34785 0.07625 0.35098 0.09302 -0.05487 74 4XZ 0.00001 -0.00004 0.00001 0.00002 -0.00002 75 4YZ -0.00003 -0.00001 0.00004 0.00001 -0.00001 76 6 C 1S 0.04585 -0.04135 -0.01252 -0.00053 -0.00691 77 2S -0.10352 -0.58383 0.05949 -0.44467 -0.37559 78 2PX -0.34999 -0.08132 0.12116 -0.02321 0.01257 79 2PY 0.07918 -0.49767 0.02344 -0.38938 -0.40517 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -1.28107 0.20842 -0.51563 -1.11313 -0.34864 82 3PX -0.30885 -0.45187 0.78522 0.34964 -0.30938 83 3PY 0.40424 -0.88597 0.04904 -0.33663 -0.08133 84 3PZ 0.00001 0.00000 -0.00001 0.00001 -0.00001 85 4XX -0.10123 -0.31117 -0.04536 0.00568 0.06804 86 4YY -0.04054 0.18995 0.01363 -0.21079 -0.14953 87 4ZZ 0.28168 0.04161 -0.09556 0.20026 0.13619 88 4XY 0.17165 -0.25009 0.47745 0.35266 -0.23360 89 4XZ -0.00004 -0.00001 0.00003 0.00001 -0.00001 90 4YZ 0.00001 -0.00003 0.00002 0.00002 -0.00001 91 7 N 1S -0.05905 -0.02017 0.01131 -0.02748 -0.01465 92 2S -0.21999 -0.19603 0.32432 0.05627 -0.08691 93 2PX -0.01653 -0.01913 -0.09733 -0.04481 0.04818 94 2PY -0.06849 0.07322 0.03716 0.03782 -0.04753 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 1.76809 1.05047 -1.04696 0.21450 0.55678 97 3PX -0.59484 0.29492 0.06629 -0.15366 -0.00307 98 3PY -0.10918 -0.58169 0.22085 -0.08299 -0.28056 99 3PZ -0.00002 -0.00001 0.00001 0.00000 0.00000 100 4XX -0.00434 -0.38927 0.15227 0.08063 -0.20913 101 4YY 0.15949 0.41789 -0.26279 -0.08793 0.24067 102 4ZZ -0.28861 -0.09890 0.10490 -0.10543 -0.06180 103 4XY -0.69278 -0.17541 0.07983 -0.09152 0.06338 104 4XZ 0.00000 0.00000 0.00001 0.00001 0.00000 105 4YZ 0.00001 0.00000 -0.00002 -0.00001 0.00001 106 8 C 1S -0.00123 0.03138 0.00171 -0.01133 0.00095 107 2S -0.18652 0.28998 0.31513 -0.94549 -0.97023 108 2PX -0.24467 0.11420 -0.06803 -0.71196 -0.48003 109 2PY -0.20525 -0.43047 0.09525 0.40487 0.27146 110 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 111 3S -0.44127 -0.28422 0.55982 -1.21876 -1.57338 112 3PX -0.29848 0.11875 0.30838 -0.48556 -0.35391 113 3PY -0.46821 -1.06627 0.17555 0.19774 0.25634 114 3PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 115 4XX 0.25634 -0.13563 -0.03401 -0.26416 -0.14717 116 4YY -0.35518 0.09667 0.09706 0.08602 -0.09560 117 4ZZ 0.10874 0.05788 -0.04114 0.31969 0.33852 118 4XY -0.25781 0.00477 0.17432 0.32936 0.31296 119 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 120 4YZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 121 9 N 1S -0.01532 0.02528 -0.00857 -0.02079 -0.00025 122 2S -0.13289 0.21145 -0.11986 -0.12764 -0.04135 123 2PX 0.15443 0.05076 -0.09624 -0.06869 0.03397 124 2PY 0.02566 0.00833 0.03687 0.02081 -0.06434 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.71650 -1.24330 0.68663 1.07603 -0.05978 127 3PX -1.04041 0.14245 -0.55570 -0.41229 0.59928 128 3PY -0.16409 -0.30942 -0.06957 0.45543 0.19787 129 3PZ -0.00003 -0.00001 -0.00002 0.00002 0.00000 130 4XX 0.06456 -0.47636 -0.00951 0.11064 0.05846 131 4YY 0.00807 0.40500 0.17699 0.00573 -0.14262 132 4ZZ -0.09138 0.11271 -0.08479 -0.07982 0.01207 133 4XY -0.39942 0.09317 -0.28808 -0.16017 0.25886 134 4XZ 0.00002 -0.00001 -0.00001 -0.00002 0.00002 135 4YZ 0.00000 0.00002 0.00002 0.00000 -0.00002 136 10 O 1S -0.01746 -0.00805 0.00777 -0.00750 -0.00945 137 2S 0.07086 -0.68928 -0.06550 -0.35777 -0.25415 138 2PX -0.03775 -0.00395 0.01251 -0.00318 0.00900 139 2PY -0.03858 0.12134 0.04274 -0.06225 -0.05898 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.10231 1.70952 0.04473 1.22227 0.80693 142 3PX 0.16677 0.16346 -0.37467 -0.23195 0.09052 143 3PY -0.04928 -0.93670 -0.03429 -0.69725 -0.53901 144 3PZ 0.00000 0.00002 0.00000 0.00000 0.00001 145 4XX -0.08445 -0.20730 0.03720 -0.17692 -0.16604 146 4YY 0.00980 0.58208 -0.01444 0.50462 0.44894 147 4ZZ -0.05178 -0.33674 0.02769 -0.20506 -0.21505 148 4XY -0.09535 -0.21858 0.47173 0.31854 -0.13961 149 4XZ 0.00001 0.00000 -0.00001 0.00000 0.00000 150 4YZ 0.00001 -0.00003 0.00001 0.00000 -0.00002 151 11 O 1S -0.01073 -0.00036 -0.00617 -0.01917 -0.01146 152 2S -0.38258 0.34340 0.19004 -0.52495 -0.45760 153 2PX 0.12815 -0.05332 -0.05080 -0.15554 -0.13225 154 2PY -0.09363 0.00075 0.04154 0.08386 0.06285 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S 0.77854 -0.85188 -0.40921 1.94820 1.70474 157 3PX -0.32060 0.54143 0.10516 -1.05473 -0.92457 158 3PY 0.31002 0.07107 -0.19845 0.54342 0.43381 159 3PZ 0.00000 -0.00001 0.00000 0.00002 0.00002 160 4XX 0.07428 -0.41139 0.01409 0.69947 0.65819 161 4YY 0.02027 0.20452 -0.07646 -0.10072 -0.14338 162 4ZZ -0.21449 0.14187 0.00768 -0.40327 -0.30262 163 4XY -0.11018 0.02074 0.09406 -0.63611 -0.50185 164 4XZ 0.00000 0.00001 0.00001 -0.00002 -0.00002 165 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 166 12 O 1S -0.00045 -0.00094 -0.00346 0.00581 -0.00935 167 2S -0.22757 0.09978 -0.61765 0.56187 -0.59955 168 2PX -0.06806 0.01815 -0.13036 -0.09017 0.13991 169 2PY 0.02150 0.00342 -0.01344 -0.00533 0.00797 170 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 171 3S 0.51429 -0.30393 1.43468 -1.82382 2.07630 172 3PX 0.25492 -0.12947 0.81811 -1.03981 1.20846 173 3PY 0.13676 -0.05637 0.05569 -0.17166 0.02587 174 3PZ -0.00003 0.00000 -0.00007 0.00006 -0.00006 175 4XX 0.08938 -0.04778 0.48815 -0.80167 0.97671 176 4YY -0.00248 0.01366 -0.15680 0.26347 -0.35870 177 4ZZ -0.08292 0.00945 -0.28084 0.30507 -0.35276 178 4XY 0.27959 -0.05503 0.04854 -0.19275 -0.00253 179 4XZ -0.00006 -0.00001 -0.00011 0.00006 -0.00007 180 4YZ 0.00000 0.00000 -0.00001 0.00001 0.00000 181 13 H 1S -0.13371 -0.17828 -0.18261 0.01200 0.13046 182 2S -0.02947 -0.03077 0.04291 0.12424 -0.01841 183 14 H 1S 0.23723 0.09801 -0.00239 0.02792 0.00787 184 2S 0.00680 -0.04655 -0.01239 0.08610 0.05347 185 15 H 1S 0.02824 -0.11113 0.29127 0.03550 -0.06410 186 2S -0.14860 0.06877 0.02435 -0.06278 0.05060 187 16 H 1S 0.07939 -0.01669 -0.03019 -0.12998 0.15096 188 2S 0.10299 0.06609 0.10408 -0.01230 -0.03263 171 172 173 174 175 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.97055 3.01641 3.08118 3.15538 3.29142 1 1 N 1S 0.00498 -0.02222 -0.02783 0.01295 -0.00158 2 2S -0.07235 0.13374 0.35710 0.01106 0.18235 3 2PX -0.08253 -0.00012 -0.15619 -0.03571 -0.03854 4 2PY -0.02729 -0.09544 -0.16958 0.00620 -0.00330 5 2PZ 0.00000 0.00001 0.00001 0.00000 -0.00001 6 3S 0.20917 0.09099 -0.68281 -0.30712 -0.60665 7 3PX 0.14429 0.14183 -1.02288 0.16054 -0.50014 8 3PY -0.00851 -0.02569 -0.29565 0.19073 -0.03427 9 3PZ 0.00000 0.00002 -0.00001 -0.00004 -0.00003 10 4XX -0.06624 0.02117 -0.46140 0.40394 -0.02838 11 4YY 0.13734 0.00116 0.32322 -0.43291 -0.17340 12 4ZZ -0.00141 -0.08931 -0.08068 0.08743 0.04462 13 4XY -0.02443 -0.09894 0.49288 0.35973 0.40949 14 4XZ -0.00003 -0.00001 -0.00003 -0.00001 0.00000 15 4YZ 0.00000 -0.00003 -0.00004 -0.00003 -0.00001 16 2 C 1S 0.00715 -0.00694 0.00658 -0.04479 -0.01332 17 2S 0.13440 0.47300 -0.16452 0.53791 0.11237 18 2PX -0.16709 -0.30163 0.03347 -0.51042 -0.01530 19 2PY 0.03171 -0.01466 -0.23446 -0.00328 -0.15795 20 2PZ 0.00001 0.00001 0.00000 0.00003 0.00000 21 3S 0.04891 0.75266 -0.20706 0.84804 0.14016 22 3PX -0.16660 -0.25095 0.06250 0.06572 0.05974 23 3PY 0.14916 -0.04458 -0.35881 0.22466 -0.19552 24 3PZ 0.00001 0.00000 0.00000 0.00005 -0.00001 25 4XX 0.11670 0.42847 0.10141 0.74292 0.03659 26 4YY -0.12436 -0.33492 -0.12748 -0.81125 -0.12023 27 4ZZ -0.01834 -0.19737 0.07999 -0.38803 -0.06985 28 4XY -0.10040 -0.36851 -1.02477 0.27055 -0.08543 29 4XZ -0.00001 -0.00006 0.00000 -0.00009 0.00000 30 4YZ -0.00002 -0.00001 0.00005 -0.00002 0.00004 31 3 N 1S 0.01156 0.01929 0.03373 0.00640 -0.00265 32 2S 0.02289 -0.06109 -0.29531 0.03730 -0.10029 33 2PX -0.00672 0.06988 0.13084 -0.03160 0.00820 34 2PY -0.02979 -0.03005 -0.11564 0.00266 0.01805 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.45843 0.03055 0.61162 -0.16721 0.42220 37 3PX -0.32599 0.45650 0.83350 -0.27500 0.45057 38 3PY -0.02526 -0.27506 -0.08276 0.24162 -0.15869 39 3PZ -0.00003 0.00000 0.00001 -0.00004 0.00003 40 4XX 0.09268 0.45387 0.26457 0.37859 -0.05717 41 4YY -0.14091 -0.43021 -0.12064 -0.41922 0.16366 42 4ZZ 0.05954 0.09942 0.10780 0.06946 -0.04109 43 4XY -0.18351 0.04858 0.48708 -0.34661 0.28711 44 4XZ 0.00001 0.00003 0.00003 -0.00001 -0.00001 45 4YZ 0.00002 0.00001 -0.00004 0.00006 -0.00003 46 4 C 1S 0.00136 -0.01705 0.02442 -0.02705 0.03985 47 2S -0.01149 -0.21687 -0.16999 0.40968 -0.36147 48 2PX -0.15510 0.08516 0.16878 0.16865 -0.10247 49 2PY 0.01182 -0.04444 0.14227 -0.01979 0.33583 50 2PZ 0.00000 0.00000 0.00001 0.00001 0.00001 51 3S -0.39172 0.34546 -0.76969 0.06552 -0.19982 52 3PX -0.91080 0.18504 0.95879 0.71961 -0.01346 53 3PY -0.25883 0.68878 0.23773 -1.31146 1.28609 54 3PZ -0.00002 0.00003 0.00007 0.00000 0.00002 55 4XX 0.16160 0.09194 -0.13701 0.33315 -0.37590 56 4YY -0.30382 -0.22497 0.09398 -0.40405 0.62470 57 4ZZ 0.01688 -0.05479 0.15000 -0.17998 0.21608 58 4XY -0.04554 -0.38326 0.02182 -0.26368 0.40164 59 4XZ 0.00003 0.00001 -0.00004 0.00003 -0.00003 60 4YZ -0.00001 -0.00003 0.00001 -0.00003 0.00001 61 5 C 1S -0.01569 0.03468 -0.03548 -0.03582 -0.05497 62 2S -0.16380 0.09011 0.16494 0.04529 0.34043 63 2PX -0.07948 0.04440 -0.22518 0.15800 0.07780 64 2PY -0.13022 -0.08854 0.08844 -0.09909 0.32942 65 2PZ 0.00000 0.00001 -0.00001 0.00001 -0.00001 66 3S 0.90368 -1.53613 1.09932 1.60258 -0.11663 67 3PX 0.75199 -0.41198 -0.96225 0.42064 -0.44929 68 3PY 0.05585 -0.07400 0.17792 -0.61353 1.05833 69 3PZ 0.00001 -0.00002 -0.00008 0.00002 -0.00004 70 4XX 0.03108 -0.31107 0.25606 0.17487 0.40826 71 4YY 0.11246 0.27693 -0.17748 -0.10732 -0.57774 72 4ZZ -0.07049 0.16270 -0.20025 -0.16783 -0.27435 73 4XY -0.25292 -0.29234 0.03812 0.32315 0.63204 74 4XZ -0.00001 -0.00001 0.00005 -0.00001 0.00002 75 4YZ -0.00001 -0.00001 0.00001 0.00002 0.00002 76 6 C 1S -0.02465 -0.02510 0.03860 0.04284 0.02297 77 2S -0.71770 0.80059 -0.20294 -0.34155 -0.13208 78 2PX -0.02666 -0.03081 -0.14889 0.07580 0.27352 79 2PY -0.81697 0.48656 0.10484 -0.09793 0.02390 80 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 81 3S -1.31013 1.80838 -0.68799 -1.06545 0.02696 82 3PX 0.60394 -0.20080 -0.34057 -0.18006 0.46773 83 3PY -0.50056 0.19453 0.19937 0.53657 -0.28143 84 3PZ 0.00000 0.00002 0.00001 -0.00001 0.00002 85 4XX 0.37013 -0.27187 -0.13930 0.11434 -0.06070 86 4YY -0.57291 0.52921 0.06290 -0.15433 0.05758 87 4ZZ 0.19324 -0.38650 0.21802 0.27761 0.12118 88 4XY 0.15005 0.04309 0.14133 -0.32754 -0.87016 89 4XZ -0.00001 -0.00001 0.00000 0.00001 0.00002 90 4YZ 0.00000 -0.00002 0.00003 0.00001 0.00000 91 7 N 1S -0.01107 -0.02034 -0.01939 0.03297 0.00260 92 2S 0.26222 0.14504 -0.19312 -0.25017 -0.02410 93 2PX -0.01627 -0.00819 -0.01222 0.04996 0.10522 94 2PY -0.10092 -0.12863 0.04862 0.04615 -0.16114 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.55281 -0.05329 0.91621 0.35938 0.02226 97 3PX -0.01855 0.19443 -0.48830 -0.26244 0.42609 98 3PY -0.14839 -0.42580 0.30726 0.17212 -0.66843 99 3PZ 0.00001 -0.00001 -0.00001 0.00000 0.00000 100 4XX -0.03109 -0.40193 0.18542 0.15271 -0.40710 101 4YY -0.01488 0.40597 -0.11174 -0.00768 0.43318 102 4ZZ -0.01392 -0.08122 -0.10074 0.11819 -0.00771 103 4XY 0.06998 0.05771 -0.45077 0.00874 0.22966 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 105 4YZ 0.00001 0.00001 -0.00001 0.00000 0.00000 106 8 C 1S 0.00757 0.00832 0.00651 0.00800 0.01085 107 2S 0.61486 -0.27012 0.20913 -0.09653 -0.08667 108 2PX 0.46425 -0.15391 0.22832 0.10459 -0.11063 109 2PY -0.22326 -0.10531 -0.07845 0.06124 -0.21861 110 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 111 3S 0.76713 -0.44186 -0.02846 -0.32702 -0.08074 112 3PX 0.53968 -0.02913 0.25083 0.16046 -0.19736 113 3PY -0.02881 0.03868 -0.08645 0.21082 -0.45163 114 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 115 4XX 0.72289 0.31900 -0.05811 -0.24673 0.44718 116 4YY -0.52565 -0.42474 0.05429 0.23279 -0.43008 117 4ZZ -0.20684 0.12766 -0.03681 0.04020 0.06193 118 4XY 0.05099 0.40851 -0.58272 -0.21841 0.38902 119 4XZ -0.00001 0.00001 -0.00001 0.00000 0.00000 120 4YZ 0.00001 -0.00001 0.00000 0.00001 -0.00001 121 9 N 1S 0.01803 0.02909 -0.02995 0.00043 -0.00159 122 2S -0.24165 -0.29040 0.11430 0.18113 -0.05896 123 2PX -0.05980 0.04132 0.06803 0.11659 -0.17897 124 2PY -0.06869 -0.12658 0.07822 -0.01556 0.02587 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.68069 0.17305 0.07583 -0.84954 0.40255 127 3PX -0.36998 -0.17296 0.14862 1.04116 -0.98634 128 3PY 0.14381 -0.13888 -0.01032 -0.13222 -0.09531 129 3PZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 130 4XX 0.20552 -0.02729 0.19959 -0.08344 0.11087 131 4YY -0.19127 0.10015 -0.20525 -0.10881 -0.02796 132 4ZZ 0.08594 0.07071 -0.12201 0.02839 -0.01360 133 4XY -0.30066 -0.09623 0.10149 0.48215 -0.48963 134 4XZ 0.00001 0.00001 -0.00001 0.00002 -0.00001 135 4YZ -0.00001 0.00000 0.00000 -0.00001 0.00001 136 10 O 1S -0.00864 0.00491 -0.00448 -0.01257 0.01294 137 2S -0.44318 0.31205 -0.02067 -0.01485 -0.06015 138 2PX 0.00756 -0.00609 -0.00997 0.01987 0.04097 139 2PY -0.21686 0.21392 0.01403 -0.07739 -0.01298 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 1.71311 -1.36104 0.09808 0.21207 0.11434 142 3PX -0.24867 0.10744 0.05782 0.08018 0.17804 143 3PY -1.06879 0.87119 -0.05519 -0.23664 -0.05895 144 3PZ 0.00001 -0.00001 -0.00001 0.00000 -0.00001 145 4XX -0.32928 0.27168 -0.02356 -0.12093 0.02232 146 4YY 0.94167 -0.79100 0.01473 0.23036 0.09743 147 4ZZ -0.31167 0.22675 -0.03317 -0.12669 0.02957 148 4XY 0.23392 -0.08765 0.01545 -0.16130 -0.45227 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ -0.00002 0.00000 0.00002 0.00000 0.00000 151 11 O 1S 0.00371 -0.00225 -0.00314 0.00034 -0.00165 152 2S 0.30933 -0.08090 -0.03105 0.00524 -0.00648 153 2PX 0.14020 -0.05555 0.15231 0.00942 -0.02853 154 2PY -0.08932 0.00702 -0.06710 0.01075 -0.02361 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S -1.24965 0.35417 -0.25087 0.01226 0.04763 157 3PX 0.53870 -0.29467 0.22514 0.04157 -0.08334 158 3PY -0.61238 -0.06342 0.03537 0.07810 -0.08258 159 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 160 4XX -0.14377 0.41049 -0.39131 -0.15656 0.26189 161 4YY -0.30596 -0.27605 0.19585 0.14294 -0.24196 162 4ZZ 0.20611 -0.06815 0.01424 0.01362 -0.01743 163 4XY 0.71062 0.07228 0.03699 -0.12735 0.17130 164 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 165 4YZ -0.00001 -0.00001 0.00000 0.00000 -0.00001 166 12 O 1S 0.00068 0.00457 -0.00043 0.02165 0.00576 167 2S 0.06915 0.12574 -0.01497 -0.10927 -0.01221 168 2PX -0.04469 -0.15814 0.04582 -0.36413 -0.02254 169 2PY -0.00650 -0.03400 -0.04244 -0.03201 -0.00653 170 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 171 3S -0.28680 -0.76524 0.13326 -0.61657 -0.06809 172 3PX -0.16327 -0.43544 0.10588 -0.45259 -0.03570 173 3PY -0.10228 -0.21157 -0.23411 -0.07215 0.01253 174 3PZ 0.00001 0.00001 0.00000 -0.00001 0.00001 175 4XX -0.14087 -0.37012 0.19532 -0.56592 -0.02357 176 4YY 0.03240 0.09861 -0.13455 0.26813 0.03166 177 4ZZ 0.04723 0.10714 -0.01875 0.16474 0.02584 178 4XY -0.14314 -0.40450 -0.58362 -0.07491 -0.02190 179 4XZ 0.00001 0.00000 -0.00001 0.00000 0.00001 180 4YZ 0.00001 0.00002 0.00003 0.00000 0.00000 181 13 H 1S 0.07901 -0.09198 0.09119 0.09544 -0.04672 182 2S -0.07283 -0.01845 -0.06298 -0.07832 -0.01343 183 14 H 1S 0.04288 0.08313 0.10056 -0.03331 -0.00477 184 2S 0.06485 0.00435 -0.04695 0.00713 0.00084 185 15 H 1S -0.07770 -0.03196 0.08094 0.30205 0.21505 186 2S 0.05527 0.02140 -0.01133 -0.13141 -0.10484 187 16 H 1S 0.13555 0.17459 -0.07329 0.33681 -0.19264 188 2S -0.07042 -0.11561 0.02296 -0.07652 0.05267 176 177 178 179 180 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.43147 3.90495 3.93758 3.95907 4.04353 1 1 N 1S 0.02193 -0.12767 -0.15523 0.15175 -0.28792 2 2S 0.00778 0.24477 0.07423 -0.04954 0.25885 3 2PX -0.15587 -0.09553 0.02415 0.03510 0.07077 4 2PY -0.02074 -0.02390 0.07835 -0.04702 0.13651 5 2PZ -0.00001 -0.00001 -0.00001 0.00000 -0.00001 6 3S -0.55454 1.22864 1.97360 -2.05401 3.46377 7 3PX -0.76081 -0.10199 0.31053 -0.30004 0.24992 8 3PY -0.22246 -0.24176 -0.20335 0.49905 -0.52769 9 3PZ 0.00000 0.00002 0.00004 -0.00003 0.00009 10 4XX -0.31548 -0.49994 -0.36931 0.46285 -0.74255 11 4YY 0.30517 -0.34547 -0.49808 0.37035 -1.02928 12 4ZZ 0.07364 -0.39405 -0.52092 0.52714 -0.92094 13 4XY 0.12400 0.13929 0.00024 0.05695 -0.10743 14 4XZ -0.00004 0.00000 0.00001 0.00000 0.00001 15 4YZ -0.00001 -0.00002 0.00000 0.00000 -0.00001 16 2 C 1S 0.00056 -0.12801 0.03351 0.06461 0.11051 17 2S -0.06123 0.87986 -0.27079 -0.48681 -1.13202 18 2PX 0.00820 0.07536 -0.04505 -0.00975 0.01688 19 2PY -0.10045 0.00284 0.04340 -0.03705 0.00803 20 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 21 3S 0.08211 -1.09031 -0.19795 -0.93946 -2.27252 22 3PX 0.08775 -0.67364 0.10956 0.48556 1.62725 23 3PY -0.46740 0.11546 -0.30400 0.61076 -0.38808 24 3PZ 0.00000 0.00006 0.00002 -0.00004 -0.00007 25 4XX 0.03159 -0.61163 0.20311 0.38014 0.80497 26 4YY -0.01103 -0.43714 0.13107 0.24134 0.68301 27 4ZZ 0.01079 -0.45891 0.12820 0.28346 0.51091 28 4XY -0.31131 -0.10855 0.16037 -0.14074 0.16763 29 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00003 30 4YZ 0.00001 0.00001 -0.00002 0.00002 -0.00002 31 3 N 1S -0.00129 -0.28025 0.17760 -0.20917 0.01020 32 2S -0.01075 0.30978 -0.08190 0.15583 0.18146 33 2PX 0.17151 -0.04941 0.01678 0.07679 0.01741 34 2PY 0.02338 -0.06836 0.03255 -0.05849 0.01191 35 2PZ 0.00001 -0.00001 0.00001 -0.00001 0.00000 36 3S 0.38664 3.15253 -2.20994 2.68280 -1.15993 37 3PX 0.81271 0.21940 -0.60466 0.31000 -0.19081 38 3PY -0.10047 0.76699 -0.10958 0.38800 -0.67995 39 3PZ -0.00001 0.00005 -0.00006 0.00008 0.00000 40 4XX 0.31071 -0.81256 0.41097 -0.46919 0.03416 41 4YY -0.16888 -0.84542 0.50741 -0.67495 -0.13099 42 4ZZ -0.00612 -0.90377 0.60864 -0.68800 0.05051 43 4XY 0.25317 -0.06621 -0.05708 0.09856 0.03736 44 4XZ 0.00005 0.00001 -0.00001 0.00001 0.00001 45 4YZ 0.00000 0.00003 0.00001 0.00001 -0.00001 46 4 C 1S -0.02953 0.04888 0.06706 -0.15368 -0.08226 47 2S 0.07581 -0.09807 -0.18393 1.20368 0.54502 48 2PX 0.20570 0.00582 -0.01284 0.00892 -0.05709 49 2PY 0.21712 -0.07601 0.10781 -0.01018 0.07802 50 2PZ 0.00001 -0.00001 0.00000 0.00000 -0.00001 51 3S 1.22291 -2.22610 0.60928 -1.57580 1.42866 52 3PX 0.85178 0.24492 0.01015 0.75548 -1.49793 53 3PY 1.24559 -0.14327 -1.62507 0.20961 1.02703 54 3PZ 0.00008 0.00005 -0.00006 0.00004 -0.00004 55 4XX -0.40421 0.24695 0.17151 -0.70445 -0.38790 56 4YY 0.50342 0.08761 0.17730 -0.62087 -0.28234 57 4ZZ -0.14587 0.20730 0.21885 -0.58789 -0.30305 58 4XY -0.68230 0.00898 0.02143 0.02450 -0.00385 59 4XZ -0.00003 0.00001 0.00000 0.00000 0.00001 60 4YZ -0.00001 0.00000 0.00001 0.00000 0.00000 61 5 C 1S 0.00900 0.12214 -0.07110 -0.09972 -0.09457 62 2S 0.09569 -0.77464 0.39962 0.78233 0.71940 63 2PX -0.13761 -0.02170 0.02767 0.10772 -0.17752 64 2PY 0.23201 -0.01216 0.10985 -0.02250 -0.07331 65 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 66 3S -0.88880 0.19632 0.35695 0.61409 -1.31162 67 3PX -0.85730 -0.03853 0.63470 -0.98353 2.06178 68 3PY 1.30975 -0.23104 -1.22085 -0.66127 1.72232 69 3PZ -0.00008 0.00001 0.00005 -0.00004 0.00004 70 4XX 0.51800 0.55719 -0.15525 -0.39250 -0.43787 71 4YY -0.69610 0.46706 -0.30205 -0.37313 -0.39538 72 4ZZ 0.04235 0.51106 -0.25544 -0.40129 -0.35897 73 4XY -0.44259 -0.02630 0.05618 0.05951 -0.06901 74 4XZ 0.00002 0.00001 0.00000 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 76 6 C 1S -0.00800 0.03514 -0.09375 -0.14308 0.08121 77 2S 0.03623 -0.32890 0.58082 1.09783 -0.64993 78 2PX 0.03915 0.10275 0.08492 -0.00520 -0.01707 79 2PY -0.26084 -0.02259 -0.09885 -0.09706 0.01502 80 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 81 3S 0.35793 -1.18822 -1.23498 0.69629 -1.50828 82 3PX 0.48849 -0.22705 -1.29573 -0.79470 1.38663 83 3PY -0.50080 -0.44874 0.42981 0.39045 -0.86162 84 3PZ 0.00004 -0.00001 -0.00002 0.00001 0.00000 85 4XX 0.57366 0.23898 -0.18801 -0.58075 0.41736 86 4YY -0.55529 0.16999 -0.50759 -0.70943 0.44707 87 4ZZ -0.00953 0.19940 -0.29726 -0.55537 0.33274 88 4XY -0.10900 -0.15404 -0.12976 -0.03006 0.06185 89 4XZ 0.00001 0.00000 0.00001 0.00000 0.00000 90 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 91 7 N 1S 0.06638 -0.20066 -0.37570 -0.11036 0.14477 92 2S 0.01935 0.32019 0.36977 0.14968 0.01061 93 2PX 0.01687 0.04016 0.04154 -0.01337 -0.04800 94 2PY 0.03367 -0.04363 0.09239 0.01270 -0.02884 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -1.29262 2.09105 4.43889 1.23859 -2.09465 97 3PX 0.27877 -0.08247 -0.33102 -0.08201 0.67429 98 3PY -0.03197 -0.24418 -0.00535 0.27214 -0.14038 99 3PZ 0.00000 -0.00001 -0.00003 -0.00002 0.00002 100 4XX 0.28136 -0.71852 -1.04235 -0.27199 0.29524 101 4YY -0.18419 -0.55333 -1.19265 -0.38933 0.41505 102 4ZZ 0.25416 -0.61050 -1.22914 -0.33304 0.50526 103 4XY 0.55554 0.07231 -0.02781 -0.09252 0.05523 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S -0.01693 -0.15364 -0.02361 0.04058 -0.01711 107 2S 0.13101 1.12323 0.10591 -0.42892 0.18730 108 2PX -0.26746 -0.09156 0.04739 -0.05868 -0.00168 109 2PY 0.13003 0.08280 0.16704 0.03081 -0.01529 110 2PZ 0.00001 0.00001 0.00000 0.00000 0.00000 111 3S 0.52307 -1.01873 -0.53002 -1.69461 0.65541 112 3PX -0.27823 0.52770 -0.75777 -1.00450 0.09185 113 3PY 0.09166 -0.39654 -0.94599 0.50033 -0.02052 114 3PZ 0.00001 -0.00001 0.00000 0.00002 -0.00001 115 4XX -0.40006 -0.74503 -0.26470 0.28658 -0.06800 116 4YY 0.37578 -0.55081 0.16772 0.30220 -0.17332 117 4ZZ -0.06494 -0.56452 -0.06586 0.24635 -0.08565 118 4XY 0.50565 0.15246 -0.14541 -0.01055 0.01254 119 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 121 9 N 1S 0.04512 -0.19230 0.28603 -0.09170 -0.02988 122 2S -0.01034 0.22812 -0.15578 0.18458 -0.08319 123 2PX 0.05795 0.05464 0.03093 -0.04357 -0.01934 124 2PY -0.02235 -0.03453 0.09273 0.02161 0.01121 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.94996 2.09638 -3.55831 0.71111 1.01506 127 3PX -0.09650 -0.06595 0.34427 -0.21084 -0.49521 128 3PY -0.51762 0.53211 -0.29060 -0.16308 0.18851 129 3PZ -0.00003 -0.00002 0.00002 -0.00002 0.00001 130 4XX -0.54792 -0.54741 0.75511 -0.20928 0.01195 131 4YY 0.61066 -0.58231 0.82417 -0.34852 -0.03442 132 4ZZ 0.15287 -0.60361 0.98488 -0.26157 -0.11505 133 4XY -0.01456 0.07748 0.10381 -0.10282 -0.06267 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00002 -0.00001 0.00000 -0.00001 0.00000 136 10 O 1S 0.00136 -0.18947 -0.08578 0.08042 -0.14784 137 2S 0.15305 -0.13215 0.00863 0.12942 -0.20657 138 2PX -0.00519 0.00931 -0.02398 -0.02434 0.02616 139 2PY -0.22809 0.08827 -0.05284 -0.12924 0.11976 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.14107 2.26348 0.91812 -1.04533 2.13369 142 3PX -0.04541 0.02717 0.26466 0.18668 -0.27541 143 3PY -0.07298 -0.51472 -0.33585 0.15461 -0.44004 144 3PZ -0.00001 0.00001 0.00001 0.00000 0.00001 145 4XX -0.09105 -0.66527 -0.34172 0.25995 -0.50674 146 4YY 0.23280 -0.53275 -0.12111 0.32310 -0.47393 147 4ZZ 0.03592 -0.65074 -0.29698 0.27426 -0.48445 148 4XY -0.01540 -0.02662 -0.08117 -0.05834 0.07159 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.01377 0.01164 -0.07152 -0.31155 0.05922 152 2S 0.14208 0.09948 -0.05021 -0.29649 0.06028 153 2PX -0.19590 -0.11707 0.00104 0.15602 -0.02726 154 2PY 0.11007 0.06232 -0.03905 -0.08104 0.02332 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S -0.04068 -0.19314 0.91442 3.95922 -0.76541 157 3PX -0.04780 -0.08038 -0.02294 -0.80667 0.13877 158 3PY 0.05370 0.05699 0.42629 0.43304 -0.13901 159 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 160 4XX 0.17663 0.13265 -0.31391 -0.93120 0.20191 161 4YY 0.06114 0.02961 -0.13380 -1.03956 0.18031 162 4ZZ 0.05419 0.05146 -0.23559 -1.06861 0.19698 163 4XY -0.17808 -0.08310 -0.11624 -0.10009 0.04511 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00214 0.01923 -0.01298 -0.15804 -0.36312 167 2S 0.00349 0.07426 -0.03219 -0.16414 -0.44172 168 2PX 0.01596 0.10488 -0.04326 -0.12191 -0.27723 169 2PY -0.01848 0.01614 -0.01633 0.00297 -0.04228 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 171 3S -0.00807 -0.24232 0.17806 1.99139 4.85371 172 3PX 0.00181 0.08127 -0.01292 0.45179 1.03003 173 3PY -0.00853 -0.06419 0.13773 -0.13667 0.28481 174 3PZ 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 175 4XX 0.04898 0.16781 -0.10085 -0.46637 -1.13848 176 4YY -0.02178 0.01876 -0.02569 -0.56316 -1.24946 177 4ZZ 0.00418 0.08405 -0.03247 -0.53874 -1.20820 178 4XY -0.14842 -0.02704 0.07132 -0.07515 0.09723 179 4XZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 180 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 181 13 H 1S -0.32141 0.10741 0.01888 0.02983 -0.02765 182 2S 0.08800 -0.13327 0.18537 -0.15691 0.04121 183 14 H 1S -0.19970 0.06150 0.01103 0.00960 -0.02840 184 2S 0.14425 -0.23902 -0.33472 -0.14506 0.00686 185 15 H 1S -0.05194 0.08762 0.05249 -0.01768 0.07885 186 2S 0.02220 -0.16049 -0.11871 0.01097 -0.18653 187 16 H 1S 0.02561 0.15784 0.01573 0.04685 -0.01561 188 2S 0.03671 -0.16342 0.09944 -0.12952 -0.14584 181 182 183 184 185 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 4.07951 4.16344 4.28725 4.32358 4.53931 1 1 N 1S -0.35217 0.15499 0.01938 0.03551 0.08956 2 2S 0.07601 -0.03756 0.28842 -0.01029 0.04965 3 2PX -0.05771 0.02301 -0.05355 0.07361 0.05347 4 2PY 0.09253 -0.04534 0.05232 0.03446 -0.00409 5 2PZ -0.00001 0.00001 -0.00002 -0.00001 0.00001 6 3S 5.51617 -2.44055 -1.62957 0.19632 -1.95256 7 3PX 0.80452 -0.74977 -0.65479 0.17301 0.13275 8 3PY -1.29442 0.33131 0.84723 0.67863 0.54573 9 3PZ 0.00011 -0.00005 -0.00003 0.00006 -0.00008 10 4XX -0.96166 0.34770 -0.27883 0.03994 0.29216 11 4YY -0.92722 0.49473 -0.16036 -0.00492 0.13922 12 4ZZ -1.14007 0.47054 0.11849 0.14728 0.26363 13 4XY 0.00736 -0.02337 0.05301 -0.08273 -0.18369 14 4XZ 0.00001 -0.00002 -0.00002 -0.00002 0.00001 15 4YZ -0.00003 0.00001 0.00003 0.00004 0.00002 16 2 C 1S -0.14714 0.03644 0.12844 0.13978 0.22065 17 2S 0.98400 -0.02083 -1.11728 -0.82241 -0.98353 18 2PX 0.07594 0.00832 -0.06379 -0.00798 -0.07464 19 2PY 0.00330 -0.02362 0.04304 -0.04552 -0.00008 20 2PZ -0.00001 0.00001 -0.00001 0.00000 0.00000 21 3S -0.51964 1.22703 -0.37964 1.38526 0.86278 22 3PX -0.80371 0.14321 1.20261 1.51000 -0.93078 23 3PY -0.91056 -0.39441 0.33027 -0.27268 0.50564 24 3PZ 0.00006 -0.00006 -0.00004 -0.00015 0.00002 25 4XX -0.80744 0.03777 0.95385 0.80807 1.09080 26 4YY -0.50975 0.02634 0.66106 0.49943 0.83265 27 4ZZ -0.53243 0.10020 0.46704 0.46203 0.67309 28 4XY 0.13569 0.00917 -0.00095 0.13723 -0.01764 29 4XZ 0.00001 0.00001 -0.00003 -0.00002 -0.00003 30 4YZ -0.00002 0.00001 0.00001 -0.00002 0.00000 31 3 N 1S 0.11993 0.17502 -0.14240 0.34365 -0.05407 32 2S 0.01782 -0.18946 0.08415 0.21016 0.28215 33 2PX -0.08321 0.04262 0.01304 0.05197 -0.07479 34 2PY 0.07799 0.09248 -0.09723 0.11106 -0.10860 35 2PZ 0.00001 0.00001 -0.00001 0.00000 -0.00002 36 3S -2.14730 -2.33107 2.52919 -7.15453 0.19303 37 3PX -0.30019 0.25406 0.46179 -1.23039 -0.54601 38 3PY -0.36102 -0.81577 0.28870 -2.19865 -0.27388 39 3PZ -0.00007 -0.00004 0.00007 -0.00013 0.00000 40 4XX 0.30686 0.63101 -0.51539 0.83426 -0.56873 41 4YY 0.36629 0.60606 -0.54370 0.82511 -0.37948 42 4ZZ 0.39965 0.50582 -0.39478 1.08525 -0.09405 43 4XY -0.15457 0.10779 0.07850 -0.01015 -0.08111 44 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00003 45 4YZ 0.00001 -0.00003 -0.00001 -0.00008 -0.00003 46 4 C 1S 0.05506 -0.16822 0.10330 0.04314 0.32379 47 2S -0.35668 0.80930 -0.72280 -0.30719 -1.88260 48 2PX 0.12920 0.08902 -0.07584 0.10698 0.04903 49 2PY -0.01906 -0.00315 -0.20420 -0.05755 0.03781 50 2PZ 0.00000 0.00001 -0.00001 0.00001 -0.00001 51 3S 1.29841 2.18096 -0.22321 -0.46210 -0.64869 52 3PX -2.09109 -1.25538 3.39026 -6.36250 -0.32267 53 3PY 0.61991 1.88234 -0.39872 0.12456 -0.75435 54 3PZ -0.00005 -0.00001 0.00008 -0.00023 -0.00002 55 4XX 0.28226 -0.80200 0.60617 0.26695 1.71836 56 4YY 0.27151 -0.61064 0.32799 0.18990 1.48468 57 4ZZ 0.20256 -0.60301 0.35918 0.15744 1.12554 58 4XY -0.12060 0.01657 0.01302 -0.17272 -0.07868 59 4XZ 0.00000 -0.00001 0.00000 0.00002 0.00003 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 61 5 C 1S 0.03770 0.09194 0.29406 0.02988 -0.13750 62 2S -0.19295 -0.33388 -1.69437 -0.54418 0.80396 63 2PX -0.08924 -0.04659 -0.08237 -0.03205 0.06260 64 2PY 0.04877 -0.15868 0.05466 0.06872 0.17070 65 2PZ -0.00001 0.00001 -0.00001 0.00000 0.00001 66 3S -2.46461 -1.73538 -0.09761 1.46477 0.26029 67 3PX 2.74701 -1.67515 -1.98235 3.22579 -1.86552 68 3PY 0.76013 1.95756 -1.02839 0.22833 -0.55664 69 3PZ 0.00011 -0.00009 -0.00007 0.00003 -0.00002 70 4XX 0.23091 0.17430 1.34777 0.36889 -0.67981 71 4YY 0.05040 0.33295 1.05637 0.20313 -0.77650 72 4ZZ 0.16416 0.31647 1.07478 0.14831 -0.49607 73 4XY -0.10980 -0.07607 0.01268 -0.01388 -0.05238 74 4XZ 0.00000 0.00001 0.00002 0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.05220 0.23672 0.13779 -0.04828 -0.04614 77 2S 0.38311 -1.82883 -0.53327 0.51520 -0.32639 78 2PX 0.05460 0.10701 0.11146 0.05745 -0.06908 79 2PY -0.00632 0.06177 0.10937 0.03235 -0.06935 80 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 81 3S -0.32243 -0.35673 1.85645 -2.22540 0.74555 82 3PX 0.24258 0.87960 -0.82705 0.34826 -0.22279 83 3PY 0.45818 -2.57923 1.34919 2.10904 -2.96490 84 3PZ -0.00005 0.00007 0.00002 -0.00003 0.00005 85 4XX -0.17973 1.11976 0.41054 -0.26241 0.09272 86 4YY -0.32206 1.38047 0.46853 -0.40677 0.10638 87 4ZZ -0.22187 0.92004 0.42657 -0.21046 -0.08080 88 4XY 0.02339 -0.08938 -0.16518 -0.10548 0.09594 89 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 90 4YZ 0.00001 -0.00001 0.00000 0.00001 -0.00001 91 7 N 1S 0.11371 -0.03907 -0.09911 -0.16810 0.10291 92 2S 0.08959 0.34931 0.03525 -0.01921 0.16235 93 2PX -0.06721 0.03424 0.06308 0.07168 -0.02317 94 2PY 0.02662 0.01336 0.07437 -0.00218 -0.02678 95 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 96 3S -1.94914 -0.85351 1.38310 2.89754 -2.74277 97 3PX 0.41252 1.21258 -0.33275 -1.21431 0.86337 98 3PY 0.75014 -0.28255 -0.03581 -0.58994 0.81631 99 3PZ 0.00002 0.00001 -0.00002 -0.00001 0.00001 100 4XX 0.34441 -0.41487 -0.26317 -0.48037 0.22704 101 4YY 0.06987 -0.30526 -0.49660 -0.38297 0.19639 102 4ZZ 0.41835 -0.06977 -0.33027 -0.50734 0.32243 103 4XY -0.01361 0.17965 0.11361 -0.01910 0.01571 104 4XZ 0.00000 -0.00001 0.00000 0.00001 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.15214 0.07937 0.17604 -0.10619 0.00912 107 2S -1.32849 -0.70623 -1.08148 0.52013 -0.34353 108 2PX 0.01291 -0.00920 0.04885 0.00463 -0.00242 109 2PY -0.02910 0.04083 -0.04443 0.00610 0.04296 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.55575 -0.85025 0.17645 -1.86559 -0.09757 112 3PX -1.30043 -1.40754 -0.26091 1.95390 -1.31756 113 3PY 1.51763 -0.03273 -0.24848 -0.31870 1.49774 114 3PZ 0.00002 0.00001 0.00001 -0.00004 0.00003 115 4XX 0.98272 0.49101 0.83579 -0.46195 0.22979 116 4YY 0.82618 0.50662 0.87736 -0.33143 0.17406 117 4ZZ 0.60259 0.32933 0.58568 -0.35799 0.06401 118 4XY -0.03691 0.02059 -0.07182 0.22887 -0.00505 119 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 N 1S -0.12999 -0.06165 0.13181 -0.43241 -0.05179 122 2S 0.21418 -0.00559 0.21743 -0.12923 0.17370 123 2PX -0.04879 -0.03790 -0.00244 0.04886 0.07496 124 2PY -0.05097 -0.01073 -0.00641 -0.17331 -0.09722 125 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 126 3S 1.74033 0.88872 -3.38391 8.31092 0.16790 127 3PX -0.08111 -0.99835 0.56671 -0.64711 0.63667 128 3PY -0.29686 -0.00134 -1.13058 2.54962 -0.37685 129 3PZ -0.00001 0.00001 -0.00003 0.00009 0.00000 130 4XX -0.60071 -0.12202 0.08870 -1.20049 -0.49265 131 4YY -0.46014 -0.14226 0.25782 -1.14993 -0.26268 132 4ZZ -0.36404 -0.22142 0.43618 -1.32294 -0.10390 133 4XY -0.08997 -0.19489 0.04284 0.02026 0.15981 134 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 135 4YZ 0.00001 0.00001 0.00000 0.00000 0.00000 136 10 O 1S 0.07089 -0.26642 0.20777 0.13232 -0.24444 137 2S 0.10080 -0.41994 0.35120 0.24054 -0.49808 138 2PX 0.01193 0.01678 -0.00273 0.00279 -0.00270 139 2PY -0.08278 0.29354 -0.04535 -0.12619 0.13304 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S -0.92320 3.97633 -3.36624 -2.06902 4.19320 142 3PX -0.06154 -0.15162 0.17133 0.00228 -0.04705 143 3PY 0.18731 -0.65879 0.93527 0.34525 -0.95538 144 3PZ 0.00001 -0.00001 -0.00001 0.00000 0.00000 145 4XX 0.23991 -0.90074 0.73726 0.41893 -0.83053 146 4YY 0.24181 -0.99574 0.44935 0.46259 -0.68051 147 4ZZ 0.24232 -0.83255 0.71168 0.44388 -0.80588 148 4XY 0.02344 0.01622 -0.06253 -0.02041 0.02989 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 151 11 O 1S -0.26643 -0.19239 0.00590 0.08435 -0.15831 152 2S -0.34814 -0.26385 0.01225 0.22048 -0.31970 153 2PX 0.22761 0.12310 0.09020 -0.12318 0.09788 154 2PY -0.10054 -0.06737 -0.06548 0.08679 -0.03547 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S 3.64591 2.75308 -0.22648 -1.44884 2.73817 157 3PX -0.66254 -0.47197 0.27706 0.06412 -0.57855 158 3PY 0.15786 0.33748 -0.00855 -0.22747 0.15003 159 3PZ 0.00001 0.00001 0.00000 0.00000 0.00000 160 4XX -0.88777 -0.61188 -0.16350 0.37781 -0.47904 161 4YY -0.93716 -0.66144 0.01546 0.22322 -0.54512 162 4ZZ -0.86902 -0.62827 0.06723 0.29086 -0.50268 163 4XY 0.03217 -0.02928 0.07500 -0.04325 -0.01759 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.07421 0.05577 -0.13832 -0.07767 0.12987 167 2S 0.13002 0.06427 -0.24383 -0.17544 0.25301 168 2PX 0.14951 0.01865 -0.20112 -0.16891 -0.08850 169 2PY -0.00911 -0.00296 -0.01136 -0.03332 -0.00052 170 2PZ 0.00000 -0.00001 0.00001 0.00000 0.00000 171 3S -0.99800 -0.78606 2.03373 1.17931 -2.34728 172 3PX -0.08948 -0.23184 0.28149 0.03507 -0.81676 173 3PY 0.25085 0.04788 -0.05004 0.15703 -0.21952 174 3PZ -0.00001 0.00003 -0.00002 0.00004 0.00004 175 4XX 0.34257 0.14250 -0.59169 -0.42515 0.08367 176 4YY 0.24266 0.21913 -0.46390 -0.20180 0.46579 177 4ZZ 0.23992 0.16505 -0.40848 -0.24855 0.49673 178 4XY 0.12078 0.00343 -0.05052 0.03649 -0.08325 179 4XZ -0.00001 0.00001 0.00001 0.00002 0.00002 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S -0.06412 -0.02004 -0.04697 0.21408 -0.02289 182 2S -0.17506 -0.00231 -0.13854 0.03778 -0.12407 183 14 H 1S -0.05998 -0.03939 -0.00860 0.19128 -0.08808 184 2S -0.06257 -0.18518 0.00572 -0.02329 -0.05397 185 15 H 1S 0.11474 -0.09825 -0.01257 -0.14080 -0.02646 186 2S -0.06378 0.06775 -0.27391 -0.09376 0.01103 187 16 H 1S 0.02588 -0.16334 0.03046 -0.17484 0.03483 188 2S 0.01006 0.10038 -0.09523 -0.14649 -0.24409 186 187 188 (A)--V (A)--V (A)--V EIGENVALUES -- 4.57934 4.68978 4.80580 1 1 N 1S -0.07407 0.19584 0.09874 2 2S 0.06897 -0.01239 0.29307 3 2PX -0.03133 0.01227 -0.04617 4 2PY 0.07227 -0.13351 -0.00001 5 2PZ -0.00001 0.00001 -0.00001 6 3S 1.26321 -4.17957 -3.36865 7 3PX 0.22289 -0.83596 -1.36804 8 3PY -0.12231 1.07495 0.83059 9 3PZ 0.00002 -0.00005 -0.00008 10 4XX -0.35797 0.62012 -0.04724 11 4YY -0.31365 0.75667 0.17330 12 4ZZ -0.19682 0.52698 0.31827 13 4XY -0.04686 0.10155 0.13025 14 4XZ 0.00000 -0.00003 -0.00004 15 4YZ 0.00001 0.00001 0.00003 16 2 C 1S 0.13250 -0.31917 0.02789 17 2S -0.53138 0.80736 -0.23085 18 2PX -0.05122 0.11428 0.01972 19 2PY 0.00985 0.01500 0.00471 20 2PZ 0.00000 0.00000 0.00000 21 3S 0.38916 -0.30392 0.55843 22 3PX -1.03680 5.19128 1.30685 23 3PY -0.28256 1.00635 -0.20834 24 3PZ 0.00004 -0.00021 -0.00009 25 4XX 0.60716 -1.16943 0.24152 26 4YY 0.51324 -1.13289 0.10592 27 4ZZ 0.39373 -0.90117 0.09605 28 4XY 0.07526 -0.06055 0.01510 29 4XZ -0.00001 0.00003 -0.00001 30 4YZ -0.00001 0.00001 0.00001 31 3 N 1S 0.04687 0.11743 0.07301 32 2S 0.09120 0.02697 0.00594 33 2PX 0.00935 -0.01640 0.01555 34 2PY 0.00318 0.03738 0.04602 35 2PZ 0.00000 0.00000 0.00000 36 3S -1.14091 -2.56646 -1.28066 37 3PX -0.25204 -1.16159 0.15904 38 3PY -0.18869 -0.73902 -0.74896 39 3PZ -0.00004 -0.00001 -0.00001 40 4XX 0.03818 0.24822 0.20688 41 4YY 0.09248 0.42633 0.23975 42 4ZZ 0.14629 0.33612 0.19828 43 4XY 0.04313 -0.21652 0.07701 44 4XZ 0.00001 -0.00005 0.00000 45 4YZ -0.00001 -0.00002 -0.00003 46 4 C 1S -0.00962 0.24031 -0.03156 47 2S 0.20965 -0.85571 0.17838 48 2PX 0.06315 -0.04990 0.00767 49 2PY -0.06523 0.01295 -0.04807 50 2PZ 0.00000 0.00000 0.00000 51 3S 0.91861 0.82181 2.47450 52 3PX -1.04730 0.80065 0.53345 53 3PY -0.29708 -1.87133 1.10280 54 3PZ -0.00004 -0.00008 0.00001 55 4XX -0.12504 0.99637 -0.23449 56 4YY -0.21999 0.83046 -0.27966 57 4ZZ -0.03917 0.78296 -0.08206 58 4XY 0.08586 -0.05211 0.14045 59 4XZ 0.00000 0.00002 0.00000 60 4YZ 0.00000 0.00001 0.00000 61 5 C 1S 0.10793 0.03546 0.27837 62 2S -0.74126 0.04440 -1.26239 63 2PX 0.00313 -0.08186 0.08662 64 2PY -0.04967 0.00868 0.00499 65 2PZ 0.00000 0.00000 0.00000 66 3S -0.19083 2.36260 -3.96294 67 3PX 0.61102 -0.40196 -4.33311 68 3PY -0.09025 0.34831 1.35364 69 3PZ 0.00003 -0.00008 -0.00012 70 4XX 0.58115 0.01163 1.35885 71 4YY 0.52001 -0.06746 1.16387 72 4ZZ 0.38998 0.11325 0.91531 73 4XY -0.02550 -0.00261 0.21662 74 4XZ 0.00001 0.00001 0.00003 75 4YZ 0.00000 0.00000 -0.00001 76 6 C 1S 0.08970 0.06425 -0.37182 77 2S -0.09869 -0.19510 1.09772 78 2PX 0.06916 0.02906 0.03005 79 2PY 0.03158 0.01372 -0.09713 80 2PZ 0.00000 0.00000 -0.00001 81 3S 1.02070 -0.42805 2.12529 82 3PX 0.47648 0.61356 -0.43366 83 3PY 1.15848 0.09555 -5.87134 84 3PZ 0.00000 0.00005 0.00011 85 4XX 0.08777 0.16235 -1.44630 86 4YY 0.27580 0.27959 -1.46650 87 4ZZ 0.26135 0.19473 -1.06580 88 4XY -0.03364 0.00637 -0.13098 89 4XZ 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 91 7 N 1S 0.13853 0.03936 0.16155 92 2S -0.09769 0.01094 -0.02457 93 2PX -0.03986 0.00874 -0.07379 94 2PY -0.11658 -0.00789 -0.03503 95 2PZ 0.00000 0.00000 0.00000 96 3S -2.23397 -1.10762 -3.48682 97 3PX 0.82862 0.29274 0.93668 98 3PY -0.07995 0.00718 0.80951 99 3PZ 0.00000 0.00000 0.00001 100 4XX 0.39773 0.10164 0.59003 101 4YY 0.70176 0.16123 0.58068 102 4ZZ 0.38167 0.09482 0.42203 103 4XY -0.06100 -0.00748 -0.12735 104 4XZ 0.00000 0.00000 0.00000 105 4YZ 0.00001 0.00000 -0.00001 106 8 C 1S -0.37764 -0.11336 0.04227 107 2S 1.41208 0.25316 -0.05259 108 2PX -0.11006 -0.02082 0.00284 109 2PY 0.03970 0.00398 0.03867 110 2PZ 0.00000 0.00000 -0.00001 111 3S -0.64586 -0.47108 0.92186 112 3PX -3.43359 -1.54921 -0.22064 113 3PY 1.83500 1.12059 0.47495 114 3PZ 0.00004 0.00003 0.00003 115 4XX -1.54942 -0.39997 0.14635 116 4YY -1.55048 -0.38296 0.00356 117 4ZZ -1.12705 -0.32054 0.14032 118 4XY 0.05402 0.00391 -0.07238 119 4XZ 0.00001 0.00000 0.00000 120 4YZ -0.00001 0.00000 0.00000 121 9 N 1S 0.11343 0.07951 0.04118 122 2S -0.12271 0.16416 -0.08468 123 2PX 0.02826 0.05518 -0.02544 124 2PY 0.09565 -0.00808 0.02138 125 2PZ 0.00000 0.00000 0.00000 126 3S -1.57905 -2.30130 -0.68789 127 3PX 0.30187 1.20343 -0.04852 128 3PY -0.56300 -0.64259 -0.22505 129 3PZ 0.00000 0.00001 0.00000 130 4XX 0.63013 0.04392 0.23123 131 4YY 0.37234 0.17064 0.18623 132 4ZZ 0.31441 0.24647 0.06558 133 4XY 0.10102 0.18940 -0.05607 134 4XZ 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00001 0.00001 136 10 O 1S 0.13872 0.00792 -0.38829 137 2S 0.25172 0.00200 -0.93552 138 2PX 0.01643 0.00871 -0.00629 139 2PY -0.01529 0.03919 -0.00120 140 2PZ 0.00000 0.00000 0.00001 141 3S -2.42434 -0.11070 7.55100 142 3PX -0.06476 -0.09672 0.01372 143 3PY 0.64669 0.06373 -2.04083 144 3PZ -0.00001 -0.00002 -0.00001 145 4XX 0.51613 0.02590 -1.32585 146 4YY 0.30466 -0.03604 -0.69374 147 4ZZ 0.44060 0.04478 -1.36384 148 4XY -0.01141 0.01748 -0.02822 149 4XZ 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 151 11 O 1S -0.36611 -0.16094 -0.00011 152 2S -0.79302 -0.35816 -0.03740 153 2PX -0.02212 0.01945 0.03804 154 2PY 0.01031 -0.01388 -0.00850 155 2PZ 0.00000 0.00000 0.00000 156 3S 6.71180 3.02048 0.03941 157 3PX -1.73424 -0.70696 -0.01099 158 3PY 0.89914 0.36161 -0.08503 159 3PZ 0.00003 0.00001 -0.00001 160 4XX -0.73514 -0.39615 -0.00785 161 4YY -1.13972 -0.50965 0.00407 162 4ZZ -1.30748 -0.53803 -0.01836 163 4XY -0.31412 -0.11567 0.04128 164 4XZ -0.00001 0.00000 0.00000 165 4YZ 0.00001 0.00000 0.00000 166 12 O 1S 0.11829 -0.44891 -0.07589 167 2S 0.24275 -1.00193 -0.18619 168 2PX -0.02694 -0.06147 -0.07625 169 2PY -0.00680 -0.00208 -0.01148 170 2PZ 0.00000 0.00000 0.00000 171 3S -2.12665 8.28687 1.39059 172 3PX -0.66289 2.20592 0.23680 173 3PY -0.00938 0.13725 0.08001 174 3PZ 0.00003 -0.00009 0.00001 175 4XX 0.15584 -0.91846 -0.27415 176 4YY 0.42178 -1.54175 -0.23723 177 4ZZ 0.43409 -1.55788 -0.24252 178 4XY -0.00208 0.04291 0.00165 179 4XZ 0.00001 -0.00002 0.00001 180 4YZ 0.00000 0.00000 0.00000 181 13 H 1S -0.07957 -0.00935 -0.05587 182 2S 0.07425 -0.08120 0.07844 183 14 H 1S -0.08276 -0.00190 -0.11994 184 2S 0.05904 0.01480 0.06866 185 15 H 1S 0.02642 -0.17161 -0.03772 186 2S -0.08161 0.06458 -0.18388 187 16 H 1S 0.01705 -0.11393 -0.12535 188 2S -0.04718 -0.01707 -0.03166 DENSITY MATRIX. 1 2 3 4 5 1 1 N 1S 2.05851 2 2S -0.11100 0.37372 3 2PX 0.00412 -0.00928 0.47998 4 2PY -0.00261 0.00382 -0.00697 0.50230 5 2PZ 0.00001 -0.00002 0.00000 -0.00001 0.67246 6 3S -0.23749 0.49939 -0.00593 -0.00716 -0.00003 7 3PX -0.01013 0.01794 0.27099 0.01382 0.00001 8 3PY 0.01482 -0.02744 0.00485 0.23694 -0.00002 9 3PZ 0.00001 -0.00002 0.00000 -0.00001 0.52007 10 4XX -0.01624 -0.00184 0.01145 0.00009 0.00000 11 4YY -0.02014 0.00631 -0.01268 0.01037 0.00000 12 4ZZ -0.00761 -0.01895 -0.00071 -0.00052 0.00001 13 4XY 0.00279 -0.00547 -0.00487 -0.01408 0.00000 14 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00150 15 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00931 16 2 C 1S 0.01457 -0.02773 0.04586 0.06363 -0.00001 17 2S -0.02783 0.05363 -0.10436 -0.13941 0.00001 18 2PX -0.03275 0.06539 -0.08440 -0.14182 0.00002 19 2PY -0.05097 0.11453 -0.16946 -0.21268 0.00001 20 2PZ 0.00001 -0.00002 0.00001 0.00000 0.18349 21 3S 0.01187 -0.02609 -0.04736 -0.06739 0.00001 22 3PX 0.01247 -0.02506 0.00253 -0.03759 0.00001 23 3PY 0.01745 -0.03332 0.02806 0.01046 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.06777 25 4XX 0.00197 -0.00390 0.01837 -0.00207 0.00000 26 4YY -0.00468 0.01027 -0.01481 0.00277 0.00000 27 4ZZ 0.00232 -0.00448 0.00425 0.00793 0.00000 28 4XY -0.00983 0.02044 -0.01070 -0.02845 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.02854 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.02703 31 3 N 1S -0.00657 0.01398 -0.00228 -0.02193 0.00000 32 2S 0.01433 -0.03127 0.00621 0.05615 0.00000 33 2PX -0.00702 0.01704 -0.04076 -0.03573 0.00000 34 2PY 0.02092 -0.05388 0.01294 0.07256 -0.00001 35 2PZ 0.00000 0.00000 0.00000 0.00001 -0.05803 36 3S 0.03745 -0.07270 -0.00106 0.10788 -0.00003 37 3PX -0.00535 0.01389 -0.05795 -0.05926 -0.00001 38 3PY 0.01282 -0.03067 -0.00016 0.04400 -0.00003 39 3PZ 0.00000 0.00000 0.00000 0.00001 -0.04068 40 4XX 0.00018 -0.00072 0.00041 0.00337 0.00000 41 4YY -0.00236 0.00450 -0.00236 -0.00944 0.00000 42 4ZZ -0.00035 0.00056 -0.00021 0.00166 0.00000 43 4XY 0.00092 -0.00176 0.00045 0.00213 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00752 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00656 46 4 C 1S -0.00359 0.01253 0.01345 -0.01200 0.00000 47 2S 0.00945 -0.02662 -0.03160 0.02799 -0.00001 48 2PX -0.00564 0.01388 0.00166 -0.01585 0.00001 49 2PY 0.01224 -0.03507 -0.04297 0.02691 0.00000 50 2PZ 0.00000 0.00001 0.00000 0.00001 -0.12646 51 3S 0.00653 -0.02056 -0.04949 0.09984 0.00002 52 3PX 0.02542 -0.04610 -0.07854 -0.02998 -0.00004 53 3PY 0.00272 -0.00888 -0.01927 0.03918 0.00002 54 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.09659 55 4XX 0.00024 -0.00063 0.00360 0.00237 0.00000 56 4YY -0.00126 0.00220 0.00170 -0.00335 0.00000 57 4ZZ -0.00017 0.00069 -0.00015 -0.00019 0.00000 58 4XY 0.00189 -0.00356 -0.01143 0.00273 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00082 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00327 61 5 C 1S 0.01380 -0.02268 -0.07188 0.01160 0.00000 62 2S -0.02395 0.04175 0.15200 -0.02137 0.00001 63 2PX 0.05957 -0.12552 -0.30730 0.05234 -0.00002 64 2PY -0.01844 0.04579 0.11265 0.00131 0.00000 65 2PZ 0.00000 -0.00001 -0.00002 0.00000 0.08475 66 3S 0.01476 -0.03615 0.06912 -0.02082 -0.00003 67 3PX -0.04161 0.07629 0.01724 0.04659 0.00001 68 3PY -0.00158 0.00190 0.02164 0.04931 0.00002 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00679 70 4XX -0.00642 0.01419 0.01235 -0.01311 0.00000 71 4YY 0.00354 -0.00729 -0.01119 0.00831 0.00000 72 4ZZ 0.00270 -0.00514 -0.01009 0.00268 0.00000 73 4XY 0.00272 -0.00576 -0.00842 -0.01376 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02909 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00918 76 6 C 1S -0.00327 0.00612 0.01490 0.00461 0.00000 77 2S 0.00571 -0.01112 -0.03141 -0.00864 0.00000 78 2PX -0.01320 0.02733 0.05347 0.01186 0.00000 79 2PY -0.00291 0.01007 0.02403 0.00598 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.04918 81 3S 0.02699 -0.04837 -0.07794 -0.05687 -0.00001 82 3PX -0.00226 0.00315 0.01230 0.04585 0.00001 83 3PY -0.02154 0.04097 0.05652 0.01155 -0.00001 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03715 85 4XX -0.00152 0.00284 0.00911 0.00138 0.00000 86 4YY 0.00072 -0.00155 -0.00486 0.00195 0.00000 87 4ZZ -0.00040 0.00080 0.00086 0.00059 0.00000 88 4XY 0.00084 -0.00199 -0.00479 0.00224 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00232 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00176 91 7 N 1S 0.00140 -0.00227 -0.00818 0.00049 0.00000 92 2S -0.00315 0.00560 0.02073 -0.00024 0.00000 93 2PX 0.00801 -0.01622 -0.03924 0.00190 0.00000 94 2PY -0.00172 0.00358 0.01136 -0.00077 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00566 96 3S -0.01230 0.02188 0.05366 -0.00806 -0.00001 97 3PX 0.00704 -0.01350 -0.02818 0.00410 0.00001 98 3PY -0.00424 0.00948 0.01991 -0.01203 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00798 100 4XX 0.00060 -0.00130 -0.00412 -0.00013 0.00000 101 4YY -0.00001 0.00019 0.00144 0.00062 0.00000 102 4ZZ -0.00014 0.00042 0.00084 0.00021 0.00000 103 4XY 0.00030 -0.00072 -0.00145 0.00013 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00244 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00230 106 8 C 1S 0.00052 -0.00089 -0.00143 0.00055 0.00000 107 2S -0.00089 0.00232 0.00295 -0.00203 0.00000 108 2PX 0.00162 -0.00177 -0.00364 0.00281 0.00000 109 2PY -0.00010 0.00003 0.00326 0.00222 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.03740 111 3S -0.00474 0.01135 0.01509 -0.01011 0.00000 112 3PX 0.00058 -0.00196 -0.00558 -0.00093 -0.00001 113 3PY -0.00015 0.00122 0.00140 -0.00201 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.02563 115 4XX -0.00032 0.00075 0.00149 -0.00056 0.00000 116 4YY 0.00006 -0.00024 -0.00048 -0.00014 0.00000 117 4ZZ 0.00007 -0.00011 -0.00024 -0.00008 0.00000 118 4XY 0.00037 -0.00086 -0.00214 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00418 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00055 121 9 N 1S 0.00119 -0.00196 -0.00821 0.00190 0.00000 122 2S -0.00205 0.00379 0.01778 -0.00493 0.00000 123 2PX 0.00471 -0.01156 -0.03020 0.00714 0.00000 124 2PY -0.00447 0.00990 0.01933 -0.00602 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.04451 126 3S -0.01534 0.02771 0.07473 0.00026 0.00003 127 3PX 0.00767 -0.01596 -0.03870 0.00512 -0.00002 128 3PY -0.00430 0.00796 0.01911 -0.00292 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.04431 130 4XX 0.00003 0.00020 -0.00040 -0.00099 0.00000 131 4YY 0.00066 -0.00157 -0.00309 0.00129 0.00000 132 4ZZ 0.00006 0.00004 -0.00018 0.00007 0.00000 133 4XY -0.00029 0.00077 0.00163 -0.00097 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00670 135 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00228 136 10 O 1S -0.00041 0.00144 0.00195 0.00091 0.00000 137 2S -0.00100 0.00133 -0.00038 -0.00326 0.00000 138 2PX -0.00465 0.00804 0.00957 0.01950 0.00000 139 2PY -0.00254 0.00117 0.01330 -0.00229 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00591 141 3S 0.01072 -0.02260 -0.02789 0.00238 0.00001 142 3PX -0.00253 0.00419 0.00386 0.00502 0.00000 143 3PY -0.00365 0.00533 0.01451 -0.00306 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.01600 145 4XX -0.00080 0.00152 0.00224 0.00043 0.00000 146 4YY -0.00052 0.00119 0.00054 -0.00096 0.00000 147 4ZZ -0.00068 0.00120 0.00139 -0.00026 0.00000 148 4XY 0.00058 -0.00109 -0.00186 0.00002 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00055 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00116 151 11 O 1S 0.00013 -0.00028 -0.00106 -0.00001 0.00000 152 2S -0.00053 0.00131 0.00323 -0.00050 0.00000 153 2PX 0.00003 -0.00131 -0.00292 -0.00041 0.00000 154 2PY -0.00034 0.00193 0.00142 -0.00121 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03436 156 3S 0.00045 -0.00079 0.00333 0.00272 0.00000 157 3PX -0.00027 -0.00011 -0.00198 -0.00099 0.00000 158 3PY -0.00016 0.00096 0.00104 -0.00014 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03111 160 4XX -0.00003 0.00009 -0.00003 -0.00015 0.00000 161 4YY -0.00007 0.00014 0.00008 -0.00008 0.00000 162 4ZZ -0.00010 0.00018 0.00028 -0.00016 0.00000 163 4XY -0.00005 0.00003 -0.00001 -0.00012 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00018 165 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00040 166 12 O 1S -0.00187 0.00444 -0.00932 -0.00170 0.00000 167 2S 0.00327 -0.00729 0.02050 0.01003 0.00000 168 2PX 0.01000 -0.02297 0.03644 0.02979 -0.00001 169 2PY 0.03350 -0.05994 0.08129 0.06439 -0.00001 170 2PZ -0.00001 0.00001 0.00000 0.00001 -0.16574 171 3S 0.00657 -0.01318 0.03312 -0.02769 0.00000 172 3PX 0.00455 -0.01084 0.02378 0.00324 -0.00001 173 3PY 0.02188 -0.03961 0.06290 0.04810 0.00000 174 3PZ 0.00000 0.00001 0.00000 0.00001 -0.14260 175 4XX -0.00016 -0.00012 -0.00140 0.00336 0.00000 176 4YY -0.00052 0.00112 -0.00129 0.00178 0.00000 177 4ZZ -0.00059 0.00130 -0.00102 0.00152 0.00000 178 4XY 0.00011 0.00008 0.00044 -0.00239 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00249 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00125 181 13 H 1S 0.00302 -0.00740 -0.01214 0.00546 0.00000 182 2S 0.00188 -0.00505 -0.01692 0.00589 0.00000 183 14 H 1S 0.00312 -0.00689 -0.01636 0.00009 0.00000 184 2S 0.00323 -0.00723 -0.02315 -0.00121 0.00000 185 15 H 1S -0.05780 0.11874 -0.10782 0.26477 0.00004 186 2S -0.00468 0.00492 -0.03803 0.12527 0.00002 187 16 H 1S -0.00785 0.02062 -0.00607 -0.03261 0.00000 188 2S -0.00895 0.01985 -0.02176 -0.05016 -0.00001 6 7 8 9 10 6 3S 0.79032 7 3PX 0.01890 0.16699 8 3PY -0.07464 0.01348 0.12642 9 3PZ -0.00003 0.00000 -0.00002 0.41195 10 4XX -0.00600 0.00596 0.00131 0.00000 0.00092 11 4YY 0.00666 -0.00530 0.00435 0.00000 -0.00029 12 4ZZ -0.02558 -0.00174 0.00174 0.00001 0.00019 13 4XY -0.01059 -0.00325 -0.00433 0.00000 0.00010 14 4XZ 0.00000 0.00000 0.00000 -0.00274 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00647 0.00000 16 2 C 1S -0.01781 0.02052 0.02999 0.00000 -0.00075 17 2S 0.03138 -0.04756 -0.05885 0.00001 0.00007 18 2PX 0.11154 -0.02049 -0.07772 0.00001 -0.01073 19 2PY 0.08341 -0.10278 -0.09083 0.00001 0.00083 20 2PZ -0.00002 0.00000 0.00000 0.12578 0.00000 21 3S -0.05947 -0.02372 -0.01557 0.00001 0.00067 22 3PX -0.03825 -0.00223 -0.01200 0.00001 0.00057 23 3PY -0.13499 0.02832 0.03324 -0.00001 0.00408 24 3PZ 0.00000 0.00000 0.00000 0.04453 0.00000 25 4XX -0.00774 0.01007 -0.00029 0.00000 0.00058 26 4YY 0.01788 -0.00708 -0.00073 0.00000 -0.00090 27 4ZZ -0.00356 0.00185 0.00370 0.00000 -0.00010 28 4XY 0.04507 -0.01018 -0.01987 0.00000 -0.00054 29 4XZ 0.00000 0.00000 0.00000 0.02491 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02109 0.00000 31 3 N 1S 0.03765 -0.00202 -0.01561 0.00000 0.00040 32 2S -0.07489 0.00618 0.03702 0.00000 -0.00112 33 2PX 0.03294 -0.05722 -0.01875 0.00000 0.00159 34 2PY -0.09548 0.03670 0.04408 -0.00001 -0.00367 35 2PZ -0.00003 -0.00001 0.00002 -0.03737 0.00000 36 3S -0.23134 0.01720 0.08995 -0.00003 0.00169 37 3PX 0.03614 -0.05516 -0.03255 0.00000 -0.00032 38 3PY -0.07491 0.01872 0.03001 -0.00002 -0.00131 39 3PZ -0.00003 -0.00001 0.00002 -0.01818 0.00000 40 4XX 0.00311 -0.00065 0.00085 0.00000 0.00001 41 4YY 0.00668 -0.00155 -0.00567 0.00000 -0.00010 42 4ZZ 0.00260 -0.00012 0.00058 0.00000 0.00000 43 4XY -0.00240 -0.00099 0.00020 0.00000 0.00012 44 4XZ 0.00000 0.00000 0.00000 -0.00665 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00415 0.00000 46 4 C 1S -0.01425 0.01039 0.00975 0.00000 0.00054 47 2S -0.00114 -0.02436 -0.00479 -0.00001 0.00025 48 2PX 0.04758 0.02439 -0.00780 0.00001 -0.00080 49 2PY -0.04126 -0.02817 -0.01839 0.00000 0.00111 50 2PZ 0.00001 0.00000 0.00002 -0.13218 0.00000 51 3S 0.01530 -0.03822 0.01866 0.00001 -0.00189 52 3PX -0.11252 -0.04873 -0.00014 -0.00003 0.00061 53 3PY 0.00390 -0.00802 0.00385 0.00002 -0.00177 54 3PZ 0.00000 0.00000 0.00001 -0.09730 0.00000 55 4XX -0.00287 0.00388 0.00302 0.00000 -0.00022 56 4YY 0.00464 -0.00021 -0.00302 0.00000 0.00032 57 4ZZ -0.00110 -0.00018 0.00063 0.00000 0.00000 58 4XY -0.00608 -0.00914 0.00133 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00102 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00049 0.00000 61 5 C 1S -0.04629 -0.04283 0.01922 0.00000 -0.00607 62 2S 0.06033 0.07608 -0.02683 0.00001 0.01003 63 2PX -0.16941 -0.18197 0.03032 -0.00001 -0.00338 64 2PY 0.02225 0.06841 0.03468 0.00000 0.00462 65 2PZ 0.00000 0.00000 0.00001 0.01378 0.00000 66 3S -0.05513 0.01569 -0.00783 -0.00002 0.01049 67 3PX 0.16183 0.01939 0.00117 0.00001 0.00020 68 3PY 0.01281 0.00691 0.01961 0.00002 0.00073 69 3PZ 0.00001 0.00001 0.00000 -0.03124 0.00000 70 4XX 0.01965 0.00816 -0.00603 0.00000 0.00015 71 4YY -0.01107 -0.00684 0.00351 0.00000 -0.00022 72 4ZZ -0.00741 -0.00576 0.00230 0.00000 -0.00047 73 4XY -0.00915 -0.00632 -0.00589 0.00000 -0.00004 74 4XZ 0.00000 0.00000 0.00000 -0.02343 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00866 0.00000 76 6 C 1S 0.01917 0.01269 -0.00289 0.00000 -0.00086 77 2S -0.03008 -0.02627 0.00344 0.00000 0.00190 78 2PX 0.08435 0.04116 -0.00607 0.00000 -0.00480 79 2PY -0.02487 -0.01143 0.00028 0.00000 -0.00158 80 2PZ 0.00001 0.00000 0.00000 -0.05268 0.00000 81 3S -0.11258 -0.05834 -0.00573 0.00000 0.00001 82 3PX 0.03591 -0.00346 0.00993 0.00001 -0.00005 83 3PY 0.06795 0.04040 0.00257 -0.00001 0.00083 84 3PZ 0.00000 0.00000 0.00000 -0.03504 0.00000 85 4XX 0.00522 0.00670 0.00100 0.00000 0.00025 86 4YY -0.00123 -0.00266 -0.00019 0.00000 -0.00019 87 4ZZ 0.00197 0.00073 0.00009 0.00000 -0.00006 88 4XY -0.00184 -0.00698 0.00046 0.00000 0.00044 89 4XZ 0.00000 0.00000 0.00000 -0.00032 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00449 0.00000 91 7 N 1S -0.01332 -0.01238 -0.00039 0.00000 0.00051 92 2S 0.02780 0.02734 0.00117 0.00000 -0.00101 93 2PX -0.05184 -0.04794 0.00119 0.00000 0.00202 94 2PY 0.00997 0.01439 -0.00354 0.00000 -0.00082 95 2PZ 0.00001 0.00001 0.00000 -0.00964 0.00000 96 3S 0.05105 0.06671 -0.00433 -0.00001 -0.00151 97 3PX -0.03401 -0.03610 0.00092 0.00001 0.00097 98 3PY 0.00503 0.01675 -0.00360 0.00000 -0.00036 99 3PZ 0.00001 0.00001 0.00000 -0.00999 0.00000 100 4XX -0.00187 -0.00247 0.00015 0.00000 0.00008 101 4YY 0.00030 -0.00012 0.00028 0.00000 -0.00001 102 4ZZ -0.00067 -0.00025 0.00011 0.00000 0.00003 103 4XY -0.00088 -0.00091 -0.00034 0.00000 0.00003 104 4XZ 0.00000 0.00000 0.00000 0.00264 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00205 0.00000 106 8 C 1S -0.00794 -0.00291 -0.00090 0.00000 0.00003 107 2S 0.00566 -0.00058 0.00087 0.00000 0.00019 108 2PX -0.01711 0.00104 0.00884 0.00000 -0.00024 109 2PY 0.00038 0.00125 0.00678 0.00000 0.00031 110 2PZ 0.00000 0.00000 0.00000 0.03567 0.00000 111 3S 0.01140 -0.00194 -0.00342 0.00000 0.00015 112 3PX -0.00840 -0.00092 0.00153 -0.00001 0.00041 113 3PY -0.00780 0.00200 0.00527 0.00000 0.00019 114 3PZ 0.00000 0.00000 0.00000 0.02234 0.00000 115 4XX 0.00160 0.00192 0.00005 0.00000 -0.00002 116 4YY -0.00008 -0.00080 -0.00040 0.00000 0.00001 117 4ZZ -0.00072 -0.00048 -0.00015 0.00000 0.00002 118 4XY -0.00182 -0.00210 0.00003 0.00000 0.00011 119 4XZ 0.00000 0.00000 0.00000 -0.00441 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00084 0.00000 121 9 N 1S -0.01686 -0.01296 -0.00099 0.00000 0.00020 122 2S 0.02934 0.02672 0.00318 0.00000 -0.00025 123 2PX -0.03250 -0.03343 -0.00498 0.00000 0.00083 124 2PY 0.03226 0.01656 -0.00824 0.00000 -0.00038 125 2PZ 0.00000 0.00000 -0.00001 0.05233 0.00000 126 3S 0.08116 0.07261 0.00441 0.00002 -0.00065 127 3PX -0.04301 -0.03143 0.00201 -0.00001 0.00092 128 3PY 0.02711 0.01534 -0.00562 0.00000 -0.00016 129 3PZ 0.00000 0.00000 -0.00001 0.05299 0.00000 130 4XX 0.00092 -0.00083 -0.00041 0.00000 -0.00001 131 4YY -0.00221 -0.00170 0.00036 0.00000 0.00003 132 4ZZ -0.00228 -0.00098 0.00017 0.00000 0.00005 133 4XY -0.00027 0.00062 0.00024 0.00000 0.00004 134 4XZ 0.00000 0.00000 0.00000 0.00646 0.00000 135 4YZ 0.00000 0.00000 0.00000 -0.00252 0.00000 136 10 O 1S -0.00633 -0.00545 0.00385 0.00000 0.00012 137 2S 0.01111 0.01015 -0.00793 0.00000 -0.00033 138 2PX 0.06782 -0.02918 -0.00043 0.00000 0.00099 139 2PY 0.04694 0.04355 -0.00360 0.00000 0.00065 140 2PZ -0.00001 -0.00001 -0.00001 0.02852 0.00000 141 3S -0.00642 0.00274 -0.00923 0.00001 -0.00085 142 3PX 0.04039 -0.02219 -0.00245 0.00000 0.00092 143 3PY 0.02980 0.02846 -0.00197 0.00000 0.00045 144 3PZ -0.00001 0.00000 -0.00001 0.03227 0.00000 145 4XX 0.00218 0.00169 0.00038 0.00000 0.00005 146 4YY -0.00142 -0.00214 -0.00003 0.00000 0.00002 147 4ZZ 0.00245 0.00112 -0.00018 0.00000 0.00001 148 4XY -0.00490 0.00009 0.00062 0.00000 0.00006 149 4XZ 0.00000 0.00000 0.00000 -0.00034 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00021 0.00000 151 11 O 1S -0.00167 -0.00143 0.00001 0.00000 0.00006 152 2S 0.00206 0.00333 0.00028 0.00000 -0.00010 153 2PX 0.00068 -0.00299 0.00075 0.00000 0.00049 154 2PY -0.00841 0.00914 0.01179 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00001 -0.03614 0.00000 156 3S 0.00670 0.00575 0.00079 0.00000 -0.00045 157 3PX -0.00059 -0.00287 0.00042 0.00000 0.00037 158 3PY -0.00326 0.00675 0.00717 0.00000 -0.00009 159 3PZ 0.00000 0.00000 0.00001 -0.03149 0.00000 160 4XX -0.00016 -0.00015 -0.00030 0.00000 0.00000 161 4YY -0.00052 0.00012 0.00043 0.00000 0.00003 162 4ZZ -0.00002 0.00004 -0.00012 0.00000 0.00003 163 4XY 0.00042 -0.00038 -0.00061 0.00000 0.00001 164 4XZ 0.00000 0.00000 0.00000 0.00024 0.00000 165 4YZ 0.00000 0.00000 0.00000 -0.00046 0.00000 166 12 O 1S -0.00432 -0.00462 0.00656 0.00000 -0.00093 167 2S 0.00571 0.00699 -0.00880 0.00000 0.00195 168 2PX -0.05101 -0.00005 0.02514 -0.00001 0.00856 169 2PY -0.34410 0.08278 0.10900 -0.00001 0.01219 170 2PZ 0.00004 0.00000 0.00000 -0.17793 0.00000 171 3S 0.00811 0.01537 -0.03085 0.00000 -0.00002 172 3PX -0.02319 0.00165 0.00717 -0.00001 0.00438 173 3PY -0.22469 0.06085 0.07396 -0.00001 0.00792 174 3PZ 0.00003 0.00000 0.00000 -0.14463 0.00000 175 4XX -0.00162 -0.00168 0.00227 0.00000 0.00049 176 4YY 0.00003 -0.00013 0.00132 0.00000 -0.00007 177 4ZZ 0.00230 -0.00015 0.00060 0.00000 -0.00017 178 4XY -0.01265 0.00147 0.00242 0.00000 0.00062 179 4XZ 0.00000 0.00000 0.00000 -0.00453 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00072 0.00000 181 13 H 1S -0.01191 -0.00513 0.00530 0.00000 0.00011 182 2S -0.00518 -0.01211 -0.00034 0.00000 -0.00011 183 14 H 1S -0.01424 -0.01434 -0.00085 0.00000 0.00056 184 2S -0.00758 -0.01880 -0.00166 0.00000 0.00056 185 15 H 1S 0.15563 -0.04293 0.11125 0.00003 -0.00329 186 2S -0.00529 -0.00902 0.05684 0.00001 -0.00129 187 16 H 1S 0.02763 -0.01364 -0.01932 0.00000 0.00122 188 2S 0.04717 -0.02049 -0.03448 0.00000 -0.00036 11 12 13 14 15 11 4YY 0.00119 12 4ZZ -0.00029 0.00116 13 4XY -0.00034 0.00041 0.00120 14 4XZ 0.00000 0.00000 0.00000 0.00079 15 4YZ 0.00000 0.00000 0.00000 0.00009 0.00032 16 2 C 1S -0.00391 0.00256 -0.00536 0.00000 0.00000 17 2S 0.00575 -0.00427 0.01086 0.00000 0.00000 18 2PX 0.00610 -0.00394 0.00041 0.00000 0.00000 19 2PY -0.00162 -0.00298 0.00680 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00913 -0.00885 21 3S -0.00028 0.00159 0.00817 0.00000 0.00000 22 3PX -0.00123 0.00136 0.00341 0.00000 0.00000 23 3PY 0.00075 0.00216 0.00205 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00481 -0.00382 25 4XX -0.00036 0.00005 -0.00005 0.00000 0.00000 26 4YY 0.00060 -0.00040 -0.00047 0.00000 0.00000 27 4ZZ -0.00035 0.00035 -0.00057 0.00000 0.00000 28 4XY -0.00087 -0.00090 0.00024 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00031 30 4YZ 0.00000 0.00000 0.00000 0.00009 -0.00012 31 3 N 1S -0.00253 -0.00047 -0.00051 0.00000 0.00000 32 2S 0.00485 0.00090 0.00093 0.00000 0.00000 33 2PX -0.00524 -0.00009 0.00125 0.00000 0.00000 34 2PY 0.00918 -0.00148 -0.00046 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00498 -0.00652 36 3S 0.00833 0.00319 0.00250 0.00000 0.00000 37 3PX -0.00336 0.00001 0.00238 0.00000 0.00000 38 3PY 0.00582 -0.00062 -0.00044 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00503 -0.00445 40 4XX -0.00012 -0.00002 0.00002 0.00000 0.00000 41 4YY 0.00006 -0.00020 -0.00006 0.00000 0.00000 42 4ZZ -0.00020 0.00005 -0.00005 0.00000 0.00000 43 4XY -0.00011 0.00007 -0.00057 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00058 0.00012 45 4YZ 0.00000 0.00000 0.00000 0.00003 -0.00028 46 4 C 1S -0.00019 0.00113 0.00263 0.00000 0.00000 47 2S 0.00132 -0.00111 -0.00570 0.00000 0.00000 48 2PX -0.00136 0.00061 0.00234 0.00000 0.00000 49 2PY 0.00489 -0.00177 -0.01204 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.01137 -0.00116 51 3S 0.00355 -0.00101 -0.00896 0.00000 0.00000 52 3PX 0.00089 0.00299 0.00462 0.00000 0.00000 53 3PY 0.00296 -0.00088 -0.00569 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00764 0.00001 55 4XX 0.00023 0.00003 0.00054 0.00000 0.00000 56 4YY -0.00028 -0.00015 -0.00032 0.00000 0.00000 57 4ZZ -0.00004 0.00010 0.00021 0.00000 0.00000 58 4XY 0.00001 0.00025 0.00022 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00035 60 4YZ 0.00000 0.00000 0.00000 0.00098 0.00000 61 5 C 1S 0.00226 0.00343 0.00277 0.00000 0.00000 62 2S -0.00481 -0.00506 -0.00456 0.00000 0.00000 63 2PX 0.00465 0.00638 0.00687 0.00000 0.00000 64 2PY -0.00580 0.00033 0.01188 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.01721 -0.00182 66 3S -0.00669 0.00079 0.00254 0.00000 0.00000 67 3PX 0.00106 -0.00515 -0.00295 0.00000 0.00000 68 3PY 0.00007 -0.00037 -0.00007 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.01212 -0.00034 70 4XX -0.00044 -0.00061 0.00043 0.00000 0.00000 71 4YY 0.00052 0.00026 -0.00043 0.00000 0.00000 72 4ZZ 0.00023 0.00042 0.00030 0.00000 0.00000 73 4XY -0.00018 0.00027 0.00070 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00033 0.00042 75 4YZ 0.00000 0.00000 0.00000 -0.00047 0.00001 76 6 C 1S 0.00033 -0.00055 -0.00213 0.00000 0.00000 77 2S -0.00068 0.00080 0.00433 0.00000 0.00000 78 2PX 0.00162 -0.00121 -0.00649 0.00000 0.00000 79 2PY 0.00238 0.00048 -0.00419 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00509 0.00083 81 3S -0.00094 0.00382 0.00753 0.00000 0.00000 82 3PX 0.00035 -0.00053 -0.00301 0.00000 0.00000 83 3PY -0.00050 -0.00228 -0.00111 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00232 0.00070 85 4XX -0.00027 -0.00018 0.00005 0.00000 0.00000 86 4YY 0.00026 0.00003 -0.00042 0.00000 0.00000 87 4ZZ 0.00000 -0.00004 -0.00009 0.00000 0.00000 88 4XY -0.00020 0.00009 0.00036 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00062 0.00004 90 4YZ 0.00000 0.00000 0.00000 -0.00076 0.00003 91 7 N 1S 0.00005 0.00026 0.00028 0.00000 0.00000 92 2S -0.00010 -0.00056 -0.00076 0.00000 0.00000 93 2PX -0.00002 0.00107 0.00183 0.00000 0.00000 94 2PY 0.00020 -0.00018 -0.00028 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00232 -0.00003 96 3S 0.00039 -0.00194 -0.00237 0.00000 0.00000 97 3PX 0.00007 0.00092 0.00095 0.00000 0.00000 98 3PY -0.00010 -0.00021 0.00013 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00199 -0.00009 100 4XX -0.00003 0.00006 0.00027 0.00000 0.00000 101 4YY 0.00000 0.00002 -0.00009 0.00000 0.00000 102 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00024 -0.00004 105 4YZ 0.00000 0.00000 0.00000 0.00014 0.00002 106 8 C 1S 0.00024 0.00003 -0.00002 0.00000 0.00000 107 2S -0.00034 0.00008 0.00023 0.00000 0.00000 108 2PX 0.00078 0.00066 -0.00036 0.00000 0.00000 109 2PY -0.00016 -0.00007 -0.00017 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00328 -0.00008 111 3S -0.00078 -0.00005 0.00068 0.00000 0.00000 112 3PX 0.00035 -0.00019 -0.00023 0.00000 0.00000 113 3PY -0.00011 0.00032 0.00049 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00123 -0.00012 115 4XX -0.00005 -0.00003 0.00009 0.00000 0.00000 116 4YY 0.00002 -0.00002 -0.00006 0.00000 0.00000 117 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 118 4XY -0.00002 0.00000 0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00045 -0.00003 120 4YZ 0.00000 0.00000 0.00000 -0.00008 -0.00002 121 9 N 1S 0.00051 0.00011 -0.00047 0.00000 0.00000 122 2S -0.00108 -0.00010 0.00143 0.00000 0.00000 123 2PX 0.00133 -0.00035 -0.00262 0.00000 0.00000 124 2PY -0.00149 -0.00015 0.00278 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.00562 0.00077 126 3S -0.00130 -0.00184 -0.00069 0.00000 0.00000 127 3PX 0.00082 0.00057 -0.00030 0.00000 0.00000 128 3PY -0.00088 -0.00043 0.00066 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.00590 0.00071 130 4XX -0.00015 0.00005 0.00022 0.00000 0.00000 131 4YY 0.00016 0.00001 -0.00030 0.00000 0.00000 132 4ZZ 0.00003 0.00003 0.00005 0.00000 0.00000 133 4XY -0.00008 0.00002 0.00023 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 -0.00045 0.00001 135 4YZ 0.00000 0.00000 0.00000 0.00021 0.00001 136 10 O 1S 0.00007 0.00012 0.00047 0.00000 0.00000 137 2S 0.00013 -0.00017 -0.00087 0.00000 0.00000 138 2PX -0.00250 0.00015 0.00174 0.00000 0.00000 139 2PY -0.00227 -0.00111 0.00147 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 -0.00490 0.00060 141 3S 0.00024 0.00053 -0.00161 0.00000 0.00000 142 3PX -0.00197 0.00024 0.00200 0.00000 0.00000 143 3PY -0.00136 -0.00075 0.00105 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 -0.00438 0.00024 145 4XX -0.00004 -0.00008 0.00003 0.00000 0.00000 146 4YY 0.00007 0.00002 0.00006 0.00000 0.00000 147 4ZZ -0.00004 -0.00007 0.00001 0.00000 0.00000 148 4XY 0.00009 0.00003 0.00005 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00008 -0.00005 151 11 O 1S 0.00002 0.00002 -0.00003 0.00000 0.00000 152 2S 0.00009 0.00000 0.00002 0.00000 0.00000 153 2PX -0.00032 -0.00053 -0.00021 0.00000 0.00000 154 2PY 0.00027 0.00014 -0.00061 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00389 -0.00004 156 3S -0.00016 0.00016 0.00023 0.00000 0.00000 157 3PX -0.00013 -0.00036 -0.00022 0.00000 0.00000 158 3PY 0.00015 0.00003 -0.00052 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00313 -0.00002 160 4XX 0.00002 0.00001 0.00001 0.00000 0.00000 161 4YY 0.00002 -0.00002 -0.00005 0.00000 0.00000 162 4ZZ 0.00000 -0.00003 -0.00001 0.00000 0.00000 163 4XY -0.00002 -0.00002 0.00004 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00001 165 4YZ 0.00000 0.00000 0.00000 0.00004 -0.00001 166 12 O 1S 0.00037 0.00004 -0.00037 0.00000 0.00000 167 2S 0.00009 -0.00008 0.00052 0.00000 0.00000 168 2PX -0.00309 0.00028 0.00565 0.00000 0.00000 169 2PY 0.00338 0.00441 0.00419 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 -0.00331 -0.00398 171 3S -0.00015 0.00025 -0.00016 0.00000 0.00000 172 3PX -0.00192 0.00001 0.00308 0.00000 0.00000 173 3PY 0.00233 0.00283 0.00234 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 -0.00126 -0.00186 175 4XX 0.00000 -0.00007 0.00043 0.00000 0.00000 176 4YY 0.00005 0.00001 -0.00015 0.00000 0.00000 177 4ZZ 0.00005 -0.00003 -0.00019 0.00000 0.00000 178 4XY 0.00006 0.00011 0.00038 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 -0.00042 -0.00042 180 4YZ 0.00000 0.00000 0.00000 -0.00004 -0.00005 181 13 H 1S 0.00090 -0.00001 -0.00190 0.00000 0.00000 182 2S 0.00083 -0.00008 -0.00183 0.00000 0.00000 183 14 H 1S -0.00008 0.00031 0.00098 0.00000 0.00000 184 2S -0.00039 0.00032 0.00140 0.00000 0.00000 185 15 H 1S 0.01093 -0.00618 -0.00899 0.00000 0.00000 186 2S 0.00526 -0.00086 -0.00481 0.00000 0.00000 187 16 H 1S -0.00241 0.00073 -0.00012 0.00000 0.00000 188 2S -0.00171 -0.00037 -0.00083 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.04966 17 2S -0.07022 0.36320 18 2PX 0.01412 -0.02335 0.42970 19 2PY -0.00151 0.00406 0.01678 0.36103 20 2PZ 0.00000 0.00001 0.00000 0.00000 0.33896 21 3S -0.07190 0.14508 -0.03011 0.00584 0.00001 22 3PX -0.03866 0.05589 -0.03684 -0.00456 0.00001 23 3PY -0.00349 0.00453 -0.01086 0.04570 0.00000 24 3PZ 0.00000 0.00000 0.00001 0.00000 0.16344 25 4XX -0.01577 -0.00165 -0.00812 -0.00394 0.00000 26 4YY -0.01278 -0.01055 0.02297 0.00370 0.00000 27 4ZZ -0.00800 -0.02350 0.00487 0.00005 0.00000 28 4XY -0.00088 0.00257 -0.00437 0.01991 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00417 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00086 31 3 N 1S 0.01259 -0.02386 -0.03734 0.04331 0.00001 32 2S -0.02328 0.04504 0.07756 -0.09966 -0.00001 33 2PX 0.04800 -0.10776 -0.12868 0.17547 0.00001 34 2PY -0.05036 0.10953 0.14646 -0.16761 0.00000 35 2PZ 0.00000 0.00001 0.00002 -0.00001 0.13747 36 3S -0.01954 0.03241 0.12078 -0.07058 -0.00002 37 3PX 0.02162 -0.04864 -0.04809 0.11898 0.00001 38 3PY -0.02813 0.05298 0.08995 -0.07298 0.00000 39 3PZ 0.00000 0.00001 0.00001 -0.00001 0.09364 40 4XX -0.00200 0.00272 -0.00905 -0.00401 0.00000 41 4YY -0.00262 0.00346 0.00561 0.00373 0.00000 42 4ZZ 0.00236 -0.00382 -0.00369 0.00179 0.00000 43 4XY 0.00542 -0.01075 -0.00353 0.00470 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00909 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00664 46 4 C 1S -0.00593 0.01238 0.01664 -0.00403 0.00000 47 2S 0.01085 -0.02786 -0.04643 0.01317 0.00000 48 2PX -0.01245 0.03645 0.04258 -0.02724 0.00000 49 2PY 0.00399 -0.01321 -0.00889 -0.02530 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.06903 51 3S 0.01070 -0.02605 -0.08689 -0.05251 0.00000 52 3PX -0.02565 0.03453 -0.00589 0.05673 0.00000 53 3PY 0.01647 -0.02557 0.02338 -0.03518 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05976 55 4XX -0.00223 0.00519 0.00876 -0.00693 0.00000 56 4YY 0.00095 -0.00239 -0.00480 0.00307 0.00000 57 4ZZ -0.00084 0.00124 -0.00066 -0.00002 0.00000 58 4XY 0.00195 -0.00401 -0.00525 0.00700 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00541 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00567 61 5 C 1S -0.00509 0.01143 0.01464 0.00633 0.00000 62 2S 0.01020 -0.02641 -0.03834 -0.01707 0.00000 63 2PX -0.01420 0.03996 0.03975 0.04299 0.00000 64 2PY -0.00565 0.01744 0.01973 -0.01877 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07978 66 3S -0.00613 0.00093 -0.08385 0.02674 0.00000 67 3PX -0.01992 0.02704 0.00446 -0.04950 0.00000 68 3PY -0.00989 0.01372 -0.02627 -0.05373 0.00000 69 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.07306 70 4XX -0.00119 0.00327 0.00607 0.00542 0.00000 71 4YY 0.00079 -0.00168 -0.00259 -0.00096 0.00000 72 4ZZ -0.00074 0.00143 -0.00019 0.00044 0.00000 73 4XY -0.00217 0.00464 0.00531 0.00755 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00909 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00358 76 6 C 1S 0.00193 -0.00666 -0.00712 -0.00640 0.00000 77 2S -0.00648 0.01609 0.01268 0.01302 0.00000 78 2PX 0.00794 -0.02205 -0.02215 -0.02307 0.00000 79 2PY 0.00499 -0.01244 -0.01398 -0.01191 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02969 81 3S 0.01028 -0.00105 0.05699 0.06345 0.00000 82 3PX -0.00206 -0.00295 -0.03258 -0.03513 0.00000 83 3PY -0.00978 0.00775 -0.01572 -0.01679 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01627 85 4XX 0.00064 -0.00144 -0.00118 -0.00217 0.00000 86 4YY 0.00032 -0.00095 -0.00073 -0.00004 0.00000 87 4ZZ -0.00029 -0.00001 -0.00080 -0.00042 0.00000 88 4XY -0.00028 0.00092 0.00087 0.00072 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00351 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00503 91 7 N 1S -0.00048 0.00153 0.00140 0.00265 0.00000 92 2S 0.00148 -0.00434 -0.00438 -0.00680 0.00000 93 2PX -0.00319 0.00816 0.00763 0.01093 0.00000 94 2PY 0.00149 -0.00423 -0.00493 -0.00062 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01901 96 3S -0.00100 -0.00330 -0.00289 -0.01355 0.00000 97 3PX 0.00054 0.00168 0.00675 0.00394 0.00000 98 3PY 0.00130 -0.00275 -0.00093 0.00544 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.01542 100 4XX -0.00047 0.00114 0.00097 0.00120 0.00000 101 4YY 0.00042 -0.00077 -0.00079 -0.00052 0.00000 102 4ZZ 0.00001 -0.00018 -0.00036 -0.00019 0.00000 103 4XY 0.00008 -0.00013 0.00000 0.00056 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00175 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00089 106 8 C 1S -0.00073 0.00137 0.00208 -0.00183 0.00000 107 2S 0.00119 -0.00335 -0.00599 0.00610 0.00000 108 2PX -0.00234 0.00727 0.01023 -0.01098 0.00000 109 2PY -0.00082 0.00301 0.00471 -0.00605 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.02161 111 3S 0.00224 -0.00534 -0.00360 0.00619 0.00000 112 3PX -0.00241 0.00316 -0.00017 0.00404 0.00000 113 3PY -0.00100 0.00264 -0.00353 0.00399 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00979 115 4XX -0.00028 0.00043 0.00034 -0.00001 0.00000 116 4YY -0.00011 0.00003 0.00025 -0.00013 0.00000 117 4ZZ -0.00018 0.00014 -0.00010 0.00013 0.00000 118 4XY 0.00029 -0.00057 -0.00064 0.00160 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00205 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00091 121 9 N 1S 0.00129 -0.00507 -0.00754 0.00577 0.00000 122 2S -0.00561 0.01384 0.01344 -0.01094 0.00000 123 2PX 0.00836 -0.02392 -0.02812 0.02602 0.00000 124 2PY -0.00263 0.00746 0.00877 -0.00161 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.01620 126 3S 0.01298 -0.00478 0.05632 -0.04723 0.00000 127 3PX -0.00395 -0.00187 -0.03563 0.02875 0.00000 128 3PY 0.00432 -0.00262 0.01129 -0.00538 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.02285 130 4XX 0.00014 -0.00065 -0.00192 0.00236 0.00000 131 4YY -0.00041 0.00008 -0.00100 -0.00009 0.00000 132 4ZZ -0.00071 0.00031 -0.00136 0.00066 0.00000 133 4XY -0.00041 0.00047 -0.00037 0.00062 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00323 135 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00165 136 10 O 1S -0.00013 0.00071 -0.00003 -0.00030 0.00000 137 2S -0.00102 -0.00028 -0.00026 0.00081 0.00000 138 2PX -0.00137 0.00288 0.00107 -0.00834 0.00000 139 2PY -0.00150 0.00190 0.00257 0.00030 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.03816 141 3S 0.00613 -0.00727 0.00006 -0.00045 0.00000 142 3PX -0.00129 0.00392 0.00687 0.00003 0.00000 143 3PY -0.00196 0.00187 0.00186 0.00088 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.03378 145 4XX -0.00041 0.00015 -0.00027 -0.00035 0.00000 146 4YY -0.00064 0.00084 0.00011 0.00028 0.00000 147 4ZZ -0.00062 0.00040 -0.00031 -0.00008 0.00000 148 4XY -0.00014 0.00028 -0.00005 0.00031 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00019 150 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00098 151 11 O 1S -0.00001 -0.00024 -0.00047 0.00063 0.00000 152 2S -0.00049 0.00094 0.00100 -0.00121 0.00000 153 2PX 0.00250 -0.00598 -0.00793 0.00896 0.00000 154 2PY 0.00262 -0.00442 -0.00550 0.00477 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02204 156 3S 0.00180 -0.00029 0.00146 -0.00432 0.00000 157 3PX 0.00127 -0.00413 -0.00606 0.00673 0.00000 158 3PY 0.00257 -0.00450 -0.00450 0.00305 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01817 160 4XX -0.00020 0.00027 0.00018 -0.00004 0.00000 161 4YY -0.00010 -0.00010 -0.00019 0.00023 0.00000 162 4ZZ -0.00027 0.00012 -0.00022 0.00018 0.00000 163 4XY -0.00014 0.00012 -0.00001 0.00012 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00016 165 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00016 166 12 O 1S 0.01367 -0.01594 0.04734 0.00463 0.00000 167 2S -0.02361 0.02778 -0.10128 -0.00990 0.00000 168 2PX -0.11172 0.24737 -0.37623 -0.05589 0.00003 169 2PY -0.00961 0.02127 -0.06353 0.13785 0.00000 170 2PZ 0.00001 -0.00002 0.00002 0.00000 0.27780 171 3S -0.02076 -0.02390 -0.01925 0.00112 0.00000 172 3PX -0.06613 0.13294 -0.19270 -0.02841 0.00001 173 3PY -0.00549 0.01074 -0.03497 0.07915 0.00000 174 3PZ 0.00000 -0.00001 0.00001 0.00000 0.16131 175 4XX -0.00892 0.02067 -0.02360 -0.00501 0.00000 176 4YY 0.00491 -0.00658 0.00636 0.00315 0.00000 177 4ZZ 0.00477 -0.00604 0.00726 0.00073 0.00000 178 4XY -0.00156 0.00318 -0.00529 0.01347 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.02195 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00220 181 13 H 1S 0.00066 -0.00166 -0.00085 -0.00320 0.00000 182 2S 0.00260 -0.00481 -0.00109 -0.00037 0.00000 183 14 H 1S -0.00148 0.00304 0.00221 0.00556 0.00000 184 2S -0.00128 0.00375 0.00524 0.00892 0.00000 185 15 H 1S 0.01362 -0.03281 -0.02199 -0.04999 0.00001 186 2S 0.00870 -0.02253 -0.00529 -0.04521 0.00001 187 16 H 1S 0.01188 -0.02885 -0.02591 0.04646 0.00001 188 2S 0.00724 -0.01938 -0.00821 0.04538 0.00001 21 22 23 24 25 21 3S 0.10069 22 3PX 0.03671 0.02356 23 3PY 0.00511 -0.00258 0.09005 24 3PZ 0.00000 0.00000 0.00000 0.08140 25 4XX -0.00440 0.00162 0.00385 0.00000 0.00254 26 4YY -0.00462 -0.00511 -0.00407 0.00000 -0.00169 27 4ZZ -0.00717 -0.00352 -0.00037 0.00000 -0.00032 28 4XY 0.00087 0.00239 -0.01952 0.00000 -0.00077 29 4XZ 0.00000 0.00000 0.00000 -0.00479 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00022 0.00000 31 3 N 1S 0.00885 0.01252 -0.01536 0.00000 -0.00099 32 2S -0.02028 -0.02539 0.02985 0.00000 0.00246 33 2PX -0.03878 0.00416 -0.03043 0.00000 0.01011 34 2PY 0.04019 0.02429 0.01910 0.00000 0.01065 35 2PZ 0.00001 0.00001 0.00001 0.04097 0.00000 36 3S -0.03853 -0.04609 0.13057 0.00000 0.00582 37 3PX -0.01534 0.00161 -0.03119 0.00000 0.00301 38 3PY 0.00933 0.00393 0.03420 0.00001 0.00604 39 3PZ 0.00000 0.00001 0.00001 0.02572 0.00000 40 4XX 0.00217 0.00155 -0.00438 0.00000 0.00027 41 4YY -0.00162 -0.00152 -0.00042 0.00000 -0.00049 42 4ZZ 0.00115 0.00133 -0.00175 0.00000 -0.00023 43 4XY -0.00692 -0.00290 0.00082 0.00000 0.00012 44 4XZ 0.00000 0.00000 0.00000 -0.00491 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00273 0.00000 46 4 C 1S 0.02495 0.02414 0.01303 0.00000 -0.00177 47 2S -0.04089 -0.02815 -0.01560 0.00000 0.00445 48 2PX 0.04509 -0.00537 0.00079 0.00000 -0.01096 49 2PY -0.06270 -0.02724 0.00805 0.00000 -0.00377 50 2PZ 0.00001 0.00001 0.00001 -0.04556 0.00000 51 3S -0.02681 -0.00795 -0.05091 0.00000 -0.00057 52 3PX 0.01816 0.00087 0.03391 0.00000 -0.00158 53 3PY -0.03062 -0.01516 -0.01159 0.00000 -0.00111 54 3PZ 0.00001 0.00000 0.00000 -0.03380 0.00000 55 4XX 0.00304 0.00092 0.00200 0.00000 0.00058 56 4YY -0.00184 -0.00087 -0.00144 0.00000 -0.00038 57 4ZZ 0.00201 0.00164 0.00068 0.00000 -0.00037 58 4XY -0.00211 -0.00051 -0.00091 0.00000 -0.00011 59 4XZ 0.00000 0.00000 0.00000 -0.00128 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00274 0.00000 61 5 C 1S 0.02321 0.02207 -0.00468 0.00000 -0.00152 62 2S -0.03567 -0.02408 0.00625 0.00000 0.00424 63 2PX 0.04851 -0.00357 -0.00667 0.00000 -0.01306 64 2PY 0.06576 0.02475 0.01698 0.00000 0.00272 65 2PZ 0.00002 0.00001 0.00000 -0.04837 0.00000 66 3S 0.00260 -0.00769 0.03403 0.00000 0.00005 67 3PX 0.00101 -0.00627 -0.03346 0.00000 -0.00260 68 3PY 0.01485 0.00868 -0.01810 0.00000 0.00032 69 3PZ 0.00001 0.00001 0.00000 -0.03914 0.00000 70 4XX 0.00153 0.00087 -0.00055 0.00000 0.00030 71 4YY -0.00226 -0.00142 0.00063 0.00000 -0.00011 72 4ZZ 0.00246 0.00149 -0.00021 0.00000 -0.00034 73 4XY 0.00301 0.00147 -0.00037 0.00000 0.00003 74 4XZ 0.00000 0.00000 0.00000 -0.00341 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00205 0.00000 76 6 C 1S -0.00759 0.00113 -0.00050 0.00000 0.00058 77 2S 0.01615 -0.00052 -0.00021 0.00000 -0.00140 78 2PX -0.04707 -0.00328 -0.00425 0.00000 0.00289 79 2PY -0.02308 0.00512 -0.00667 0.00000 0.00212 80 2PZ 0.00000 0.00000 0.00000 -0.01428 0.00000 81 3S 0.01987 0.00342 0.01455 0.00000 -0.00109 82 3PX -0.01460 -0.00143 -0.01303 0.00000 -0.00081 83 3PY -0.00178 0.00026 0.00152 0.00000 0.00178 84 3PZ 0.00000 0.00000 0.00000 -0.00692 0.00000 85 4XX -0.00021 -0.00025 0.00123 0.00000 0.00029 86 4YY -0.00174 -0.00057 -0.00056 0.00000 -0.00018 87 4ZZ -0.00007 0.00018 -0.00018 0.00000 0.00004 88 4XY 0.00054 -0.00059 -0.00082 0.00000 -0.00047 89 4XZ 0.00000 0.00000 0.00000 0.00214 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00221 0.00000 91 7 N 1S 0.00145 -0.00011 -0.00207 0.00000 -0.00037 92 2S -0.00387 0.00063 0.00423 0.00000 0.00097 93 2PX 0.01466 0.00493 -0.00341 0.00000 -0.00233 94 2PY -0.00866 -0.00075 0.00256 0.00000 0.00077 95 2PZ 0.00000 -0.00001 0.00000 0.01608 0.00000 96 3S -0.00103 0.00012 0.00960 0.00000 0.00255 97 3PX 0.00581 0.00295 -0.00550 0.00000 -0.00165 98 3PY -0.00531 0.00036 0.00538 0.00000 0.00137 99 3PZ 0.00000 -0.00001 0.00000 0.01279 0.00000 100 4XX 0.00139 -0.00003 0.00000 0.00000 -0.00023 101 4YY -0.00115 0.00011 -0.00007 0.00000 0.00011 102 4ZZ -0.00011 0.00018 -0.00020 0.00000 0.00006 103 4XY 0.00022 -0.00007 -0.00015 0.00000 -0.00008 104 4XZ 0.00000 0.00000 0.00000 0.00080 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00050 0.00000 106 8 C 1S 0.00045 -0.00257 -0.00246 0.00000 -0.00063 107 2S -0.00315 0.00410 0.00240 0.00000 0.00129 108 2PX 0.01080 0.00319 0.00648 0.00000 -0.00127 109 2PY 0.00352 -0.00324 0.00117 0.00000 -0.00045 110 2PZ 0.00000 0.00000 0.00000 0.01227 0.00000 111 3S -0.00331 0.00570 -0.00587 0.00000 0.00155 112 3PX -0.00197 -0.00342 0.00497 0.00000 0.00037 113 3PY 0.00081 -0.00012 0.00684 0.00000 -0.00004 114 3PZ 0.00000 0.00000 0.00000 0.00536 0.00000 115 4XX -0.00034 -0.00077 0.00056 0.00000 0.00010 116 4YY 0.00045 0.00042 -0.00052 0.00000 -0.00008 117 4ZZ -0.00003 -0.00016 -0.00022 0.00000 -0.00002 118 4XY -0.00101 -0.00021 0.00013 0.00000 0.00007 119 4XZ 0.00000 0.00000 0.00000 -0.00133 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00077 0.00000 121 9 N 1S -0.00773 0.00225 -0.00082 0.00000 -0.00004 122 2S 0.01802 -0.00305 0.00400 0.00000 0.00001 123 2PX -0.03834 0.00319 0.00293 0.00000 0.00249 124 2PY 0.00717 -0.00784 -0.00526 0.00000 -0.00059 125 2PZ -0.00001 -0.00001 0.00000 0.01009 0.00000 126 3S 0.00444 -0.01054 0.00139 0.00000 0.00155 127 3PX -0.01247 0.00326 0.00867 0.00000 0.00047 128 3PY -0.00134 -0.00649 -0.00353 0.00000 -0.00019 129 3PZ -0.00001 -0.00001 0.00000 0.01393 0.00000 130 4XX 0.00055 0.00022 -0.00092 0.00000 0.00015 131 4YY -0.00095 -0.00055 0.00072 0.00000 -0.00020 132 4ZZ -0.00014 0.00062 0.00037 0.00000 0.00003 133 4XY 0.00074 0.00113 0.00029 0.00000 0.00021 134 4XZ 0.00000 0.00000 0.00000 0.00191 0.00000 135 4YZ 0.00000 0.00000 0.00000 -0.00084 0.00000 136 10 O 1S -0.00130 -0.00213 -0.00112 0.00000 0.00015 137 2S 0.00275 0.00517 0.00132 0.00000 0.00009 138 2PX -0.01655 -0.00149 -0.01083 0.00000 -0.00197 139 2PY 0.01738 -0.00003 0.00982 0.00000 -0.00028 140 2PZ -0.00001 0.00000 0.00000 0.01512 0.00000 141 3S 0.00389 0.00320 0.00038 0.00000 -0.00155 142 3PX -0.00776 -0.00044 -0.00627 0.00000 -0.00134 143 3PY 0.01031 0.00113 0.00675 0.00000 0.00034 144 3PZ -0.00001 0.00000 0.00000 0.01356 0.00000 145 4XX 0.00011 -0.00003 0.00034 0.00000 0.00010 146 4YY -0.00051 0.00018 -0.00067 0.00000 0.00007 147 4ZZ 0.00002 0.00001 -0.00003 0.00000 0.00007 148 4XY 0.00175 0.00014 0.00044 0.00000 -0.00001 149 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 150 4YZ 0.00000 0.00000 0.00000 -0.00032 0.00000 151 11 O 1S 0.00001 0.00060 -0.00001 0.00000 0.00002 152 2S 0.00003 -0.00091 0.00066 0.00000 0.00024 153 2PX -0.01273 -0.00877 -0.00115 0.00000 0.00101 154 2PY -0.01009 -0.00331 0.01291 0.00000 0.00171 155 2PZ 0.00001 0.00001 0.00000 -0.01393 0.00000 156 3S 0.00151 -0.00242 -0.00092 0.00000 -0.00069 157 3PX -0.00906 -0.00480 -0.00061 0.00000 0.00096 158 3PY -0.00822 -0.00270 0.00765 0.00000 0.00119 159 3PZ 0.00001 0.00001 0.00000 -0.01145 0.00000 160 4XX 0.00054 0.00057 0.00001 0.00000 -0.00001 161 4YY -0.00059 -0.00021 0.00046 0.00000 0.00011 162 4ZZ -0.00019 -0.00009 -0.00001 0.00000 0.00006 163 4XY 0.00016 -0.00007 -0.00061 0.00000 -0.00004 164 4XZ 0.00000 0.00000 0.00000 0.00018 0.00000 165 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 166 12 O 1S 0.02179 0.00446 0.00009 0.00000 -0.01334 167 2S -0.06482 0.01409 0.00269 0.00000 0.02363 168 2PX 0.14986 0.07089 -0.02114 0.00000 -0.00172 169 2PY 0.01553 -0.00977 0.26008 0.00000 0.00997 170 2PZ 0.00000 -0.00001 0.00000 0.15837 0.00000 171 3S -0.10569 0.00698 0.00410 0.00000 0.02908 172 3PX 0.08351 0.03902 -0.01452 0.00000 -0.00153 173 3PY 0.00811 -0.00747 0.17079 0.00000 0.00661 174 3PZ 0.00000 -0.00001 0.00000 0.09535 0.00000 175 4XX 0.01226 0.00455 -0.00178 0.00000 -0.00057 176 4YY -0.00172 -0.00227 0.00178 0.00000 -0.00054 177 4ZZ -0.00188 -0.00206 -0.00014 0.00000 -0.00049 178 4XY 0.00184 0.00005 0.01187 0.00000 0.00035 179 4XZ 0.00000 0.00000 0.00000 0.01168 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00117 0.00000 181 13 H 1S -0.00311 0.00109 0.00468 0.00000 -0.00010 182 2S -0.00713 -0.00222 -0.00153 0.00000 -0.00111 183 14 H 1S 0.00539 0.00188 -0.00036 0.00000 -0.00095 184 2S 0.00458 -0.00018 -0.00221 0.00000 -0.00119 185 15 H 1S -0.03875 -0.03007 -0.01277 0.00000 -0.00589 186 2S -0.02235 -0.01420 0.01060 0.00000 -0.00076 187 16 H 1S -0.02790 -0.02407 0.00469 0.00000 -0.00644 188 2S -0.01831 -0.00960 -0.01753 0.00000 -0.00355 26 27 28 29 30 26 4YY 0.00285 27 4ZZ 0.00112 0.00178 28 4XY 0.00055 -0.00027 0.00765 29 4XZ 0.00000 0.00000 0.00000 0.00409 30 4YZ 0.00000 0.00000 0.00000 0.00057 0.00159 31 3 N 1S -0.00215 0.00194 0.01067 0.00000 0.00000 32 2S 0.00533 -0.00367 -0.02270 0.00000 0.00000 33 2PX -0.00923 0.00478 0.02161 0.00000 0.00000 34 2PY -0.00916 -0.00619 -0.02532 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.02695 -0.01999 36 3S 0.00582 -0.00318 -0.05039 0.00000 0.00000 37 3PX -0.00223 0.00227 0.01715 0.00000 0.00000 38 3PY -0.00368 -0.00324 -0.01907 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.02303 -0.01503 40 4XX -0.00065 -0.00022 0.00085 0.00000 0.00000 41 4YY 0.00081 -0.00025 0.00056 0.00000 0.00000 42 4ZZ -0.00016 0.00031 0.00086 0.00000 0.00000 43 4XY 0.00024 0.00056 0.00005 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00017 -0.00034 45 4YZ 0.00000 0.00000 0.00000 0.00024 0.00002 46 4 C 1S 0.00126 -0.00074 -0.00006 0.00000 0.00000 47 2S -0.00326 0.00088 0.00048 0.00000 0.00000 48 2PX 0.00698 0.00028 -0.00028 0.00000 0.00000 49 2PY 0.00303 -0.00014 -0.00432 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00106 -0.00874 51 3S -0.00234 0.00101 0.00612 0.00000 0.00000 52 3PX 0.00068 -0.00209 -0.00581 0.00000 0.00000 53 3PY 0.00285 0.00138 -0.00198 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00317 -0.00507 55 4XX -0.00024 -0.00028 -0.00146 0.00000 0.00000 56 4YY 0.00021 0.00012 0.00102 0.00000 0.00000 57 4ZZ 0.00014 -0.00004 0.00011 0.00000 0.00000 58 4XY 0.00012 0.00017 0.00046 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00140 0.00091 60 4YZ 0.00000 0.00000 0.00000 -0.00068 0.00045 61 5 C 1S 0.00174 -0.00058 -0.00061 0.00000 0.00000 62 2S -0.00384 0.00076 0.00126 0.00000 0.00000 63 2PX 0.00768 0.00025 -0.00322 0.00000 0.00000 64 2PY -0.00292 0.00017 -0.00301 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00388 0.00565 66 3S -0.00544 0.00012 -0.00411 0.00000 0.00000 67 3PX 0.00152 -0.00151 0.00501 0.00000 0.00000 68 3PY -0.00240 -0.00065 -0.00020 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00597 0.00239 70 4XX 0.00001 -0.00023 0.00120 0.00000 0.00000 71 4YY 0.00007 0.00009 -0.00080 0.00000 0.00000 72 4ZZ 0.00015 -0.00002 -0.00018 0.00000 0.00000 73 4XY -0.00009 -0.00023 0.00065 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00155 -0.00107 75 4YZ 0.00000 0.00000 0.00000 0.00026 0.00052 76 6 C 1S -0.00034 -0.00019 -0.00011 0.00000 0.00000 77 2S 0.00030 -0.00003 0.00047 0.00000 0.00000 78 2PX -0.00159 -0.00002 0.00003 0.00000 0.00000 79 2PY -0.00045 0.00019 -0.00032 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00496 -0.00148 81 3S 0.00210 0.00126 -0.00062 0.00000 0.00000 82 3PX -0.00132 0.00005 -0.00065 0.00000 0.00000 83 3PY -0.00153 -0.00097 -0.00031 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00388 -0.00091 85 4XX -0.00025 0.00005 -0.00024 0.00000 0.00000 86 4YY 0.00021 0.00003 0.00000 0.00000 0.00000 87 4ZZ -0.00004 -0.00003 0.00003 0.00000 0.00000 88 4XY 0.00008 0.00009 -0.00018 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00029 -0.00024 90 4YZ 0.00000 0.00000 0.00000 0.00050 -0.00006 91 7 N 1S 0.00024 0.00006 0.00007 0.00000 0.00000 92 2S -0.00063 -0.00009 -0.00015 0.00000 0.00000 93 2PX 0.00119 0.00012 -0.00017 0.00000 0.00000 94 2PY -0.00062 -0.00008 0.00009 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00252 -0.00138 96 3S -0.00087 -0.00070 -0.00081 0.00000 0.00000 97 3PX 0.00080 0.00037 0.00001 0.00000 0.00000 98 3PY -0.00051 -0.00014 0.00039 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00227 -0.00142 100 4XX 0.00011 -0.00001 0.00005 0.00000 0.00000 101 4YY -0.00009 0.00003 -0.00004 0.00000 0.00000 102 4ZZ -0.00003 0.00000 0.00001 0.00000 0.00000 103 4XY 0.00004 0.00000 0.00001 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00029 0.00004 105 4YZ 0.00000 0.00000 0.00000 -0.00015 -0.00010 106 8 C 1S 0.00022 -0.00013 -0.00035 0.00000 0.00000 107 2S -0.00071 0.00010 0.00073 0.00000 0.00000 108 2PX 0.00114 0.00014 -0.00111 0.00000 0.00000 109 2PY 0.00040 0.00005 -0.00082 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00234 0.00172 111 3S -0.00096 0.00015 0.00238 0.00000 0.00000 112 3PX 0.00002 -0.00026 -0.00071 0.00000 0.00000 113 3PY 0.00011 -0.00007 -0.00025 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00121 0.00121 115 4XX -0.00002 -0.00002 -0.00004 0.00000 0.00000 116 4YY 0.00004 -0.00002 0.00000 0.00000 0.00000 117 4ZZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 118 4XY -0.00002 0.00000 0.00009 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00036 120 4YZ 0.00000 0.00000 0.00000 0.00020 -0.00013 121 9 N 1S -0.00032 -0.00009 0.00062 0.00000 0.00000 122 2S 0.00046 -0.00010 -0.00161 0.00000 0.00000 123 2PX -0.00133 -0.00015 0.00171 0.00000 0.00000 124 2PY -0.00036 0.00009 -0.00018 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.00188 0.00526 126 3S 0.00135 0.00125 -0.00246 0.00000 0.00000 127 3PX -0.00108 -0.00069 0.00059 0.00000 0.00000 128 3PY 0.00004 0.00048 -0.00005 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.00127 0.00470 130 4XX -0.00015 0.00004 0.00033 0.00000 0.00000 131 4YY 0.00017 -0.00002 -0.00018 0.00000 0.00000 132 4ZZ -0.00008 -0.00006 -0.00002 0.00000 0.00000 133 4XY -0.00017 -0.00006 0.00008 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00019 0.00038 135 4YZ 0.00000 0.00000 0.00000 -0.00016 -0.00008 136 10 O 1S -0.00014 0.00014 -0.00013 0.00000 0.00000 137 2S 0.00025 -0.00028 0.00039 0.00000 0.00000 138 2PX -0.00158 0.00050 -0.00181 0.00000 0.00000 139 2PY -0.00034 -0.00035 -0.00018 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00372 -0.00109 141 3S 0.00120 0.00023 0.00045 0.00000 0.00000 142 3PX -0.00096 0.00032 -0.00106 0.00000 0.00000 143 3PY -0.00044 -0.00030 -0.00022 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00395 -0.00052 145 4XX -0.00006 -0.00003 -0.00006 0.00000 0.00000 146 4YY -0.00004 -0.00003 0.00009 0.00000 0.00000 147 4ZZ -0.00006 -0.00004 0.00005 0.00000 0.00000 148 4XY 0.00010 -0.00001 0.00004 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00004 150 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00010 151 11 O 1S -0.00001 0.00000 0.00008 0.00000 0.00000 152 2S -0.00003 0.00001 -0.00022 0.00000 0.00000 153 2PX -0.00047 -0.00008 0.00068 0.00000 0.00000 154 2PY -0.00015 0.00016 0.00058 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 -0.00156 -0.00223 156 3S 0.00034 0.00020 -0.00042 0.00000 0.00000 157 3PX -0.00044 -0.00008 0.00068 0.00000 0.00000 158 3PY -0.00015 0.00014 0.00052 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 -0.00134 -0.00197 160 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 161 4YY -0.00003 -0.00001 0.00000 0.00000 0.00000 162 4ZZ -0.00004 -0.00003 -0.00001 0.00000 0.00000 163 4XY -0.00001 -0.00002 0.00001 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00004 165 4YZ 0.00000 0.00000 0.00000 0.00002 -0.00005 166 12 O 1S 0.00665 0.00458 -0.00255 0.00000 0.00000 167 2S -0.01457 -0.01005 0.00479 0.00000 0.00000 168 2PX -0.02275 -0.01552 0.00921 0.00000 0.00000 169 2PY -0.01240 -0.00153 -0.05621 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 -0.04339 -0.00676 171 3S -0.01275 -0.00791 0.00497 0.00000 0.00000 172 3PX -0.01179 -0.00795 0.00580 0.00000 0.00000 173 3PY -0.00788 -0.00075 -0.03797 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 -0.03095 -0.00508 175 4XX -0.00124 -0.00119 0.00047 0.00000 0.00000 176 4YY 0.00073 0.00059 -0.00049 0.00000 0.00000 177 4ZZ 0.00074 0.00053 -0.00019 0.00000 0.00000 178 4XY -0.00063 -0.00022 -0.00182 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 -0.00205 -0.00029 180 4YZ 0.00000 0.00000 0.00000 -0.00018 0.00007 181 13 H 1S 0.00075 -0.00002 -0.00076 0.00000 0.00000 182 2S 0.00115 0.00021 0.00013 0.00000 0.00000 183 14 H 1S 0.00036 -0.00003 0.00012 0.00000 0.00000 184 2S 0.00049 0.00004 0.00051 0.00000 0.00000 185 15 H 1S 0.00820 0.00168 -0.00695 0.00000 0.00000 186 2S 0.00229 0.00106 -0.00953 0.00000 0.00000 187 16 H 1S 0.00852 0.00136 0.00418 0.00000 0.00000 188 2S 0.00451 0.00086 0.00998 0.00000 0.00000 31 32 33 34 35 31 3 N 1S 2.05904 32 2S -0.11223 0.37640 33 2PX 0.00692 -0.01576 0.48042 34 2PY 0.00060 0.00149 -0.00366 0.50330 35 2PZ 0.00001 -0.00002 0.00000 0.00002 0.66692 36 3S -0.24310 0.51288 -0.04658 0.02828 -0.00003 37 3PX -0.00670 0.01007 0.26955 -0.04037 0.00001 38 3PY -0.01940 0.03841 -0.02241 0.24659 0.00003 39 3PZ 0.00001 -0.00002 0.00000 0.00002 0.51573 40 4XX -0.01576 -0.00269 0.01047 0.00442 -0.00001 41 4YY -0.02059 0.00701 -0.01139 -0.01529 0.00000 42 4ZZ -0.00769 -0.01883 -0.00088 0.00095 0.00001 43 4XY -0.00215 0.00425 0.00809 -0.01027 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00389 45 4YZ 0.00000 0.00000 0.00000 0.00001 0.00660 46 4 C 1S 0.01416 -0.02524 -0.07243 -0.02347 -0.00001 47 2S -0.02651 0.04830 0.15908 0.04489 0.00001 48 2PX 0.05747 -0.11817 -0.27419 -0.09642 -0.00003 49 2PY 0.03043 -0.07121 -0.17186 -0.03063 -0.00001 50 2PZ 0.00001 -0.00001 -0.00002 0.00000 0.14533 51 3S 0.03732 -0.08094 0.05020 0.04847 -0.00002 52 3PX -0.04690 0.08959 0.01655 -0.05373 0.00002 53 3PY 0.00846 -0.01914 -0.04728 0.02588 -0.00002 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.04888 55 4XX -0.00551 0.01216 0.00350 0.01801 0.00000 56 4YY 0.00310 -0.00637 -0.00571 -0.01387 0.00000 57 4ZZ 0.00265 -0.00513 -0.00951 -0.00501 0.00000 58 4XY -0.00517 0.01069 0.01824 -0.00745 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03150 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01473 61 5 C 1S -0.00371 0.01114 0.00873 0.01347 0.00000 62 2S 0.00882 -0.02384 -0.01866 -0.03026 -0.00001 63 2PX -0.00652 0.01509 0.00062 0.01652 0.00001 64 2PY -0.01494 0.04042 0.04242 0.03389 0.00000 65 2PZ 0.00000 0.00001 0.00000 -0.00001 -0.12025 66 3S -0.00576 0.00862 -0.00824 -0.08856 0.00001 67 3PX 0.02596 -0.04828 -0.05625 0.02877 -0.00003 68 3PY 0.01344 -0.02451 -0.00538 0.04910 -0.00002 69 3PZ 0.00000 0.00001 -0.00001 -0.00001 -0.10128 70 4XX 0.00061 -0.00136 0.00106 -0.00311 0.00000 71 4YY -0.00177 0.00313 0.00316 0.00381 0.00000 72 4ZZ -0.00033 0.00092 0.00051 0.00051 0.00000 73 4XY -0.00132 0.00237 0.00845 0.00262 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00214 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00621 76 6 C 1S 0.00135 -0.00452 -0.00779 -0.00394 0.00000 77 2S -0.00389 0.01065 0.01978 0.00919 0.00000 78 2PX 0.00489 -0.01091 -0.02131 -0.01104 0.00000 79 2PY 0.00530 -0.00946 -0.02105 -0.00773 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03488 81 3S -0.02282 0.04711 0.07033 0.00587 0.00003 82 3PX 0.01120 -0.02169 -0.02401 0.00471 -0.00001 83 3PY -0.00182 0.00448 -0.00775 0.00084 -0.00001 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02963 85 4XX -0.00040 0.00086 0.00094 0.00103 0.00000 86 4YY 0.00034 -0.00090 -0.00232 -0.00166 0.00000 87 4ZZ -0.00010 0.00009 0.00030 -0.00007 0.00000 88 4XY -0.00033 0.00096 0.00023 0.00002 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00651 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00611 91 7 N 1S -0.00053 0.00147 0.00190 -0.00011 0.00000 92 2S 0.00110 -0.00286 -0.00286 0.00050 0.00000 93 2PX 0.00046 0.00031 -0.00320 -0.00184 0.00000 94 2PY -0.00084 0.00171 0.00249 -0.00182 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.04149 96 3S 0.00124 -0.00653 -0.01726 0.00252 0.00000 97 3PX 0.00144 -0.00178 0.00029 0.00247 0.00000 98 3PY -0.00302 0.00673 0.00500 -0.00666 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.04155 100 4XX -0.00014 0.00037 0.00046 -0.00008 0.00000 101 4YY -0.00004 0.00029 0.00063 0.00020 0.00000 102 4ZZ -0.00013 0.00033 0.00073 0.00017 0.00000 103 4XY -0.00010 0.00002 0.00029 -0.00030 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00244 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 106 8 C 1S 0.00102 -0.00590 -0.00958 -0.00029 0.00000 107 2S -0.00509 0.01480 0.02770 0.00089 0.00000 108 2PX 0.00891 -0.01582 -0.04084 -0.00096 0.00000 109 2PY 0.00262 -0.00700 -0.01705 0.00282 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00175 111 3S -0.00573 0.01387 0.04168 0.00118 0.00000 112 3PX -0.00318 0.00605 0.00092 0.00279 0.00000 113 3PY 0.00105 -0.00024 -0.01204 -0.01107 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00645 115 4XX -0.00048 0.00105 -0.00047 -0.00003 0.00000 116 4YY 0.00014 -0.00059 -0.00055 -0.00017 0.00000 117 4ZZ -0.00022 0.00012 0.00027 -0.00004 0.00000 118 4XY -0.00059 0.00141 0.00316 0.00019 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00471 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00363 121 9 N 1S -0.00306 0.00454 0.01469 -0.00518 0.00000 122 2S 0.00412 -0.00519 -0.03068 0.00839 0.00000 123 2PX -0.01461 0.03081 0.06755 -0.00528 0.00000 124 2PY -0.00300 0.00505 -0.00287 -0.00209 0.00000 125 2PZ 0.00000 0.00001 0.00000 0.00000 -0.08806 126 3S 0.02524 -0.04344 -0.07768 0.05731 0.00000 127 3PX -0.01087 0.02242 0.03871 -0.02419 0.00001 128 3PY 0.00551 -0.01044 -0.01249 0.00493 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07678 130 4XX -0.00191 0.00364 0.00972 -0.00092 0.00000 131 4YY 0.00059 -0.00135 -0.00573 -0.00284 0.00000 132 4ZZ -0.00087 0.00162 0.00135 -0.00111 0.00000 133 4XY -0.00097 0.00218 0.00422 0.00129 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00440 135 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00019 136 10 O 1S -0.00062 0.00096 0.00145 0.00135 0.00000 137 2S 0.00048 0.00008 -0.00158 -0.00317 0.00000 138 2PX -0.00419 0.01225 0.00882 0.00729 0.00000 139 2PY -0.00357 0.00513 0.01258 0.00492 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.05196 141 3S 0.00789 -0.01657 -0.01532 -0.00665 0.00000 142 3PX -0.00472 0.01218 0.01155 0.00578 0.00000 143 3PY -0.00434 0.00803 0.01255 0.00456 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.04749 145 4XX -0.00060 0.00121 0.00093 0.00040 0.00000 146 4YY -0.00003 0.00032 0.00017 -0.00001 0.00000 147 4ZZ -0.00034 0.00067 0.00084 0.00008 0.00000 148 4XY 0.00020 -0.00051 -0.00021 0.00011 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00065 150 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00167 151 11 O 1S -0.00030 0.00068 0.00195 0.00001 0.00000 152 2S -0.00015 0.00075 -0.00207 0.00126 0.00000 153 2PX -0.00584 0.00851 0.02426 0.00200 0.00000 154 2PY -0.00222 0.00924 0.01129 0.00022 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.01638 156 3S 0.00488 -0.01032 -0.02020 -0.00556 0.00000 157 3PX -0.00503 0.00855 0.02242 0.00289 0.00000 158 3PY -0.00151 0.00582 0.00979 0.00050 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.01514 160 4XX -0.00003 0.00027 0.00024 0.00012 0.00000 161 4YY -0.00043 0.00092 0.00130 0.00062 0.00000 162 4ZZ -0.00041 0.00069 0.00106 0.00038 0.00000 163 4XY -0.00015 -0.00002 0.00028 -0.00011 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00074 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00096 166 12 O 1S -0.00207 0.00485 -0.00938 0.00104 0.00000 167 2S 0.00388 -0.00875 0.02170 -0.00745 0.00000 168 2PX 0.01775 -0.03797 0.05772 -0.03884 -0.00001 169 2PY -0.03350 0.06100 -0.08811 0.05265 0.00001 170 2PZ -0.00001 0.00001 0.00000 -0.00001 -0.13199 171 3S 0.00634 -0.01335 0.02691 0.02415 0.00000 172 3PX 0.01018 -0.02200 0.03765 -0.01392 -0.00001 173 3PY -0.02244 0.04144 -0.06943 0.04167 0.00000 174 3PZ 0.00000 0.00001 0.00000 -0.00001 -0.11023 175 4XX 0.00005 -0.00049 -0.00044 -0.00215 0.00000 176 4YY -0.00051 0.00101 -0.00099 -0.00243 0.00000 177 4ZZ -0.00056 0.00132 -0.00086 -0.00100 0.00000 178 4XY -0.00016 -0.00009 -0.00045 -0.00272 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00181 180 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00152 181 13 H 1S 0.00436 -0.00780 -0.01922 0.00003 0.00000 182 2S 0.00434 -0.00938 -0.02020 -0.01213 -0.00001 183 14 H 1S -0.00024 0.00078 0.00112 -0.00133 0.00000 184 2S -0.00183 0.00412 0.00944 0.00008 0.00000 185 15 H 1S -0.00828 0.02127 -0.01621 0.03365 0.00000 186 2S -0.00745 0.01652 -0.03262 0.04338 -0.00001 187 16 H 1S -0.05737 0.11709 -0.07547 -0.27577 0.00005 188 2S -0.00340 0.00187 -0.02243 -0.14008 0.00002 36 37 38 39 40 36 3S 0.82553 37 3PX -0.00818 0.16588 38 3PY 0.09545 -0.03135 0.13406 39 3PZ -0.00002 0.00000 0.00003 0.40559 40 4XX -0.00903 0.00526 -0.00005 0.00000 0.00101 41 4YY 0.00868 -0.00416 -0.00602 0.00000 -0.00044 42 4ZZ -0.02542 -0.00169 -0.00166 0.00001 0.00025 43 4XY 0.00713 0.00467 -0.00383 0.00000 -0.00015 44 4XZ 0.00000 0.00000 0.00000 0.00198 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00430 0.00000 46 4 C 1S -0.02078 -0.04035 -0.01316 0.00000 -0.00554 47 2S 0.03126 0.07684 0.02235 0.00001 0.00914 48 2PX -0.16622 -0.15105 -0.05454 -0.00002 -0.00176 49 2PY -0.06313 -0.10544 0.00690 -0.00001 -0.00778 50 2PZ -0.00001 -0.00001 0.00000 0.07386 0.00000 51 3S -0.16302 0.01046 0.00617 -0.00002 0.00729 52 3PX 0.17414 0.02873 -0.00581 0.00002 -0.00288 53 3PY -0.02682 -0.02985 0.01516 -0.00001 -0.00076 54 3PZ 0.00001 0.00000 0.00000 0.01461 0.00000 55 4XX 0.01805 0.00186 0.00914 0.00000 0.00020 56 4YY -0.01031 -0.00280 -0.00689 0.00000 -0.00023 57 4ZZ -0.00526 -0.00490 -0.00256 0.00000 -0.00052 58 4XY 0.01630 0.01249 -0.00265 0.00000 -0.00004 59 4XZ 0.00000 0.00000 0.00000 -0.02464 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01312 0.00000 61 5 C 1S 0.00485 0.01124 -0.00145 0.00000 0.00078 62 2S -0.01921 -0.01859 -0.00681 -0.00001 -0.00087 63 2PX 0.05603 0.02596 0.01774 0.00001 -0.00002 64 2PY 0.07268 0.03163 0.00584 0.00001 0.00114 65 2PZ 0.00000 0.00000 -0.00003 -0.13194 0.00000 66 3S 0.04684 -0.00755 -0.02832 0.00000 -0.00157 67 3PX -0.10020 -0.03810 0.00559 -0.00002 0.00241 68 3PY -0.05241 -0.00916 0.01262 -0.00002 0.00280 69 3PZ 0.00000 0.00000 -0.00002 -0.10505 0.00000 70 4XX -0.00366 0.00129 -0.00231 0.00000 -0.00012 71 4YY 0.00496 0.00099 0.00264 0.00000 0.00017 72 4ZZ 0.00099 0.00078 -0.00012 0.00000 0.00004 73 4XY 0.00356 0.00668 0.00134 0.00000 -0.00005 74 4XZ 0.00000 0.00000 0.00000 -0.00248 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00309 0.00000 76 6 C 1S -0.00261 -0.00434 0.00005 0.00000 -0.00008 77 2S 0.01238 0.01315 0.00285 0.00000 0.00019 78 2PX -0.04085 -0.03067 -0.00365 -0.00001 -0.00013 79 2PY -0.05834 -0.02762 -0.01670 -0.00001 0.00017 80 2PZ 0.00001 0.00000 0.00000 -0.03374 0.00000 81 3S 0.08998 0.05428 0.00788 0.00002 -0.00171 82 3PX -0.04966 -0.02516 -0.00063 -0.00001 0.00127 83 3PY -0.00098 -0.01006 -0.00014 -0.00001 0.00085 84 3PZ 0.00001 0.00000 0.00000 -0.02576 0.00000 85 4XX 0.00373 0.00037 0.00116 0.00000 0.00000 86 4YY -0.00295 -0.00179 -0.00088 0.00000 -0.00003 87 4ZZ 0.00052 0.00035 0.00008 0.00000 0.00004 88 4XY 0.00192 0.00046 0.00033 0.00000 0.00002 89 4XZ 0.00000 0.00000 0.00000 0.00624 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00719 0.00000 91 7 N 1S 0.00399 0.00375 -0.00151 0.00000 -0.00007 92 2S -0.00962 -0.00796 0.00282 0.00000 0.00019 93 2PX -0.00718 0.00069 -0.00512 0.00000 0.00020 94 2PY 0.00961 0.00058 0.00147 0.00000 -0.00051 95 2PZ 0.00001 0.00000 0.00001 0.03210 0.00000 96 3S -0.01075 -0.01589 0.00464 0.00000 0.00097 97 3PX -0.01251 -0.00059 -0.00228 0.00000 0.00033 98 3PY 0.01398 0.00284 -0.00220 0.00000 -0.00087 99 3PZ 0.00000 0.00000 0.00001 0.03165 0.00000 100 4XX 0.00139 0.00084 0.00020 0.00000 -0.00001 101 4YY -0.00148 -0.00057 -0.00027 0.00000 -0.00003 102 4ZZ 0.00035 0.00047 -0.00014 0.00000 0.00001 103 4XY 0.00177 0.00108 0.00008 0.00000 -0.00005 104 4XZ 0.00000 0.00000 0.00000 0.00249 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00000 106 8 C 1S 0.02242 0.00651 0.00548 0.00000 0.00010 107 2S -0.01373 0.00253 -0.00647 0.00000 -0.00064 108 2PX -0.06516 -0.04703 -0.00420 0.00000 0.00183 109 2PY -0.00132 -0.00705 0.00505 0.00000 0.00065 110 2PZ 0.00000 0.00000 0.00000 0.00560 0.00000 111 3S -0.00278 0.01851 -0.00522 0.00000 0.00022 112 3PX 0.01430 0.00163 0.00414 0.00000 -0.00022 113 3PY 0.00321 -0.00738 -0.00431 0.00000 -0.00121 114 3PZ 0.00000 0.00000 0.00000 -0.00106 0.00000 115 4XX 0.00253 0.00020 0.00007 0.00000 -0.00006 116 4YY -0.00063 0.00009 0.00005 0.00000 0.00008 117 4ZZ 0.00233 0.00107 0.00045 0.00000 0.00004 118 4XY 0.00393 0.00295 0.00030 0.00000 -0.00024 119 4XZ 0.00000 0.00000 0.00000 0.00403 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00275 0.00000 121 9 N 1S 0.02398 0.01096 0.00414 0.00000 -0.00152 122 2S -0.03841 -0.02164 -0.00759 0.00000 0.00268 123 2PX 0.07537 0.04786 0.00675 0.00000 -0.00693 124 2PY 0.03202 0.01092 -0.00174 0.00001 0.00079 125 2PZ 0.00002 0.00000 0.00001 -0.07529 0.00000 126 3S -0.09815 -0.05636 0.01134 0.00000 0.00202 127 3PX 0.05828 0.02990 -0.00406 0.00001 -0.00410 128 3PY -0.00341 -0.00267 0.00113 0.00000 0.00024 129 3PZ 0.00001 0.00000 0.00001 -0.06072 0.00000 130 4XX 0.00248 0.00541 -0.00114 0.00000 0.00039 131 4YY -0.00206 -0.00353 -0.00090 0.00000 -0.00018 132 4ZZ 0.00441 0.00121 0.00016 0.00000 -0.00019 133 4XY 0.00365 0.00277 0.00049 0.00000 -0.00014 134 4XZ 0.00000 0.00000 0.00000 -0.00196 0.00000 135 4YZ 0.00000 0.00000 0.00000 -0.00093 0.00000 136 10 O 1S 0.00859 0.00296 0.00251 0.00000 -0.00003 137 2S -0.01928 -0.00561 -0.00712 0.00000 0.00020 138 2PX 0.00568 -0.00397 0.00763 0.00000 0.00083 139 2PY 0.04589 0.01887 0.01261 0.00000 -0.00006 140 2PZ -0.00001 0.00000 0.00001 0.06169 0.00000 141 3S -0.03028 -0.00898 -0.00633 0.00000 -0.00027 142 3PX 0.01161 0.00245 0.00581 0.00000 0.00047 143 3PY 0.03041 0.01267 0.00728 0.00000 0.00006 144 3PZ -0.00001 0.00000 0.00001 0.05385 0.00000 145 4XX 0.00233 0.00058 0.00044 0.00000 0.00002 146 4YY -0.00235 -0.00062 -0.00076 0.00000 0.00004 147 4ZZ 0.00115 0.00056 0.00021 0.00000 0.00003 148 4XY 0.00021 0.00056 -0.00023 0.00000 -0.00001 149 4XZ 0.00000 0.00000 0.00000 0.00056 0.00000 150 4YZ 0.00000 0.00000 0.00000 -0.00209 0.00000 151 11 O 1S 0.00055 0.00095 -0.00020 0.00000 -0.00002 152 2S -0.00383 -0.00306 -0.00004 0.00000 0.00016 153 2PX 0.06884 0.03936 0.01163 0.00000 -0.00180 154 2PY -0.00769 -0.00854 0.00100 0.00000 -0.00127 155 2PZ -0.00001 0.00000 -0.00001 0.01604 0.00000 156 3S 0.00070 -0.00480 -0.00110 0.00000 -0.00043 157 3PX 0.04121 0.02608 0.00730 0.00000 -0.00104 158 3PY -0.00066 -0.00217 0.00157 0.00000 -0.00099 159 3PZ -0.00001 0.00000 -0.00001 0.01350 0.00000 160 4XX -0.00308 -0.00128 -0.00065 0.00000 0.00009 161 4YY 0.00100 0.00039 0.00054 0.00000 -0.00002 162 4ZZ 0.00184 0.00101 0.00038 0.00000 0.00001 163 4XY 0.00243 0.00155 0.00016 0.00000 0.00001 164 4XZ 0.00000 0.00000 0.00000 -0.00096 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00091 0.00000 166 12 O 1S -0.00074 -0.00286 -0.00603 0.00000 -0.00097 167 2S -0.00022 0.00433 0.00809 0.00000 0.00188 168 2PX -0.12859 0.02231 -0.05194 -0.00001 0.01178 169 2PY 0.34152 -0.09664 0.09503 0.00001 -0.01133 170 2PZ 0.00004 0.00000 0.00000 -0.14131 0.00000 171 3S 0.00663 0.00730 0.02931 0.00000 -0.00048 172 3PX -0.07559 0.01631 -0.02627 -0.00001 0.00637 173 3PY 0.22594 -0.07116 0.06612 0.00001 -0.00761 174 3PZ 0.00003 0.00000 0.00000 -0.11241 0.00000 175 4XX -0.00629 -0.00045 -0.00313 0.00000 0.00078 176 4YY 0.00413 -0.00038 -0.00045 0.00000 -0.00029 177 4ZZ 0.00254 -0.00010 -0.00020 0.00000 -0.00019 178 4XY 0.01165 -0.00181 0.00160 0.00000 -0.00051 179 4XZ 0.00000 0.00000 0.00000 -0.00346 0.00000 180 4YZ 0.00000 0.00000 0.00000 -0.00136 0.00000 181 13 H 1S -0.03071 -0.01884 -0.00133 0.00000 -0.00024 182 2S -0.01851 -0.01328 -0.00444 -0.00001 -0.00054 183 14 H 1S 0.00185 0.00229 -0.00068 0.00000 -0.00006 184 2S 0.01341 0.01097 0.00129 0.00000 -0.00025 185 15 H 1S 0.03628 -0.02184 0.02217 0.00000 0.00120 186 2S 0.04278 -0.02869 0.02963 0.00000 -0.00041 187 16 H 1S 0.15254 -0.01461 -0.11814 0.00003 -0.00527 188 2S -0.01584 0.00280 -0.06756 0.00001 -0.00203 41 42 43 44 45 41 4YY 0.00146 42 4ZZ -0.00037 0.00114 43 4XY 0.00037 -0.00035 0.00099 44 4XZ 0.00000 0.00000 0.00000 0.00070 45 4YZ 0.00000 0.00000 0.00000 0.00002 0.00026 46 4 C 1S 0.00100 0.00317 -0.00430 0.00000 0.00000 47 2S -0.00293 -0.00530 0.00791 0.00000 0.00000 48 2PX 0.00406 0.00667 -0.00745 0.00000 0.00000 49 2PY 0.01021 0.00097 0.00905 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.01467 0.00403 51 3S -0.00347 0.00269 0.00444 0.00000 0.00000 52 3PX 0.00289 -0.00526 0.00219 0.00000 0.00000 53 3PY 0.00157 0.00027 0.00284 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00869 0.00178 55 4XX -0.00070 -0.00044 -0.00068 0.00000 0.00000 56 4YY 0.00068 0.00021 0.00041 0.00000 0.00000 57 4ZZ 0.00024 0.00040 -0.00032 0.00000 0.00000 58 4XY 0.00000 -0.00053 0.00060 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00007 -0.00034 60 4YZ 0.00000 0.00000 0.00000 0.00036 0.00009 61 5 C 1S -0.00104 0.00078 -0.00184 0.00000 0.00000 62 2S 0.00260 -0.00088 0.00434 0.00000 0.00000 63 2PX -0.00214 0.00044 -0.00177 0.00000 0.00000 64 2PY -0.00834 0.00146 -0.01130 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.01080 0.00402 66 3S 0.00196 -0.00113 0.00211 0.00000 0.00000 67 3PX -0.00085 0.00270 -0.00335 0.00000 0.00000 68 3PY -0.00376 0.00207 -0.00314 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00760 0.00201 70 4XX 0.00014 0.00005 -0.00050 0.00000 0.00000 71 4YY -0.00005 -0.00022 0.00052 0.00000 0.00000 72 4ZZ -0.00016 0.00009 -0.00022 0.00000 0.00000 73 4XY 0.00003 -0.00020 -0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00044 -0.00026 75 4YZ 0.00000 0.00000 0.00000 -0.00064 -0.00014 76 6 C 1S 0.00041 -0.00044 0.00101 0.00000 0.00000 77 2S -0.00128 0.00043 -0.00219 0.00000 0.00000 78 2PX 0.00273 -0.00005 0.00273 0.00000 0.00000 79 2PY 0.00274 0.00065 0.00222 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00182 -0.00006 81 3S -0.00135 -0.00141 -0.00114 0.00000 0.00000 82 3PX -0.00027 0.00136 -0.00009 0.00000 0.00000 83 3PY -0.00025 -0.00032 -0.00081 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00077 -0.00030 85 4XX -0.00023 -0.00004 -0.00012 0.00000 0.00000 86 4YY 0.00028 -0.00001 0.00032 0.00000 0.00000 87 4ZZ -0.00003 -0.00003 0.00002 0.00000 0.00000 88 4XY -0.00016 0.00007 -0.00024 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00043 -0.00013 90 4YZ 0.00000 0.00000 0.00000 -0.00052 -0.00013 91 7 N 1S -0.00012 0.00006 -0.00016 0.00000 0.00000 92 2S 0.00026 -0.00009 0.00036 0.00000 0.00000 93 2PX -0.00006 0.00052 -0.00044 0.00000 0.00000 94 2PY 0.00026 -0.00010 0.00062 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00327 -0.00073 96 3S 0.00061 -0.00108 0.00117 0.00000 0.00000 97 3PX -0.00021 0.00056 -0.00036 0.00000 0.00000 98 3PY 0.00061 -0.00027 0.00045 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00243 -0.00051 100 4XX -0.00006 0.00002 -0.00011 0.00000 0.00000 101 4YY 0.00004 0.00005 0.00002 0.00000 0.00000 102 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 103 4XY -0.00002 -0.00005 0.00006 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00016 -0.00001 105 4YZ 0.00000 0.00000 0.00000 0.00007 0.00000 106 8 C 1S -0.00077 -0.00093 0.00035 0.00000 0.00000 107 2S 0.00045 0.00051 -0.00020 0.00000 0.00000 108 2PX 0.00122 0.00166 -0.00098 0.00000 0.00000 109 2PY -0.00018 -0.00012 -0.00024 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00217 -0.00042 111 3S -0.00049 0.00000 -0.00040 0.00000 0.00000 112 3PX 0.00054 -0.00049 0.00084 0.00000 0.00000 113 3PY 0.00083 0.00053 -0.00022 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00124 -0.00015 115 4XX 0.00000 -0.00001 -0.00006 0.00000 0.00000 116 4YY 0.00001 -0.00006 0.00005 0.00000 0.00000 117 4ZZ -0.00004 -0.00009 0.00005 0.00000 0.00000 118 4XY 0.00006 -0.00003 0.00017 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00002 0.00006 120 4YZ 0.00000 0.00000 0.00000 -0.00019 -0.00003 121 9 N 1S 0.00029 -0.00069 0.00127 0.00000 0.00000 122 2S -0.00061 0.00118 -0.00270 0.00000 0.00000 123 2PX 0.00291 -0.00135 0.00529 0.00000 0.00000 124 2PY -0.00304 -0.00063 -0.00287 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00259 -0.00057 126 3S -0.00129 0.00380 -0.00440 0.00000 0.00000 127 3PX 0.00202 -0.00103 0.00318 0.00000 0.00000 128 3PY -0.00145 0.00035 -0.00145 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00046 -0.00086 130 4XX -0.00026 -0.00018 0.00001 0.00000 0.00000 131 4YY 0.00041 0.00004 0.00027 0.00000 0.00000 132 4ZZ 0.00004 -0.00010 0.00007 0.00000 0.00000 133 4XY -0.00012 -0.00003 -0.00013 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 -0.00054 -0.00012 135 4YZ 0.00000 0.00000 0.00000 0.00025 0.00004 136 10 O 1S -0.00032 -0.00007 -0.00009 0.00000 0.00000 137 2S 0.00082 0.00016 0.00015 0.00000 0.00000 138 2PX -0.00186 0.00066 -0.00328 0.00000 0.00000 139 2PY -0.00212 -0.00083 -0.00119 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 -0.00431 -0.00116 141 3S 0.00100 0.00065 0.00091 0.00000 0.00000 142 3PX -0.00143 0.00028 -0.00250 0.00000 0.00000 143 3PY -0.00131 -0.00062 -0.00086 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 -0.00351 -0.00079 145 4XX -0.00007 -0.00006 -0.00004 0.00000 0.00000 146 4YY 0.00008 0.00004 -0.00004 0.00000 0.00000 147 4ZZ -0.00003 -0.00005 -0.00002 0.00000 0.00000 148 4XY -0.00001 0.00000 0.00007 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 150 4YZ 0.00000 0.00000 0.00000 0.00015 0.00005 151 11 O 1S 0.00001 0.00004 0.00002 0.00000 0.00000 152 2S 0.00020 0.00008 -0.00007 0.00000 0.00000 153 2PX -0.00037 -0.00155 0.00193 0.00000 0.00000 154 2PY 0.00183 0.00093 0.00110 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00118 0.00059 156 3S -0.00016 0.00033 -0.00057 0.00000 0.00000 157 3PX -0.00010 -0.00099 0.00140 0.00000 0.00000 158 3PY 0.00110 0.00050 0.00088 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00112 0.00047 160 4XX 0.00002 0.00005 -0.00007 0.00000 0.00000 161 4YY 0.00006 -0.00003 0.00010 0.00000 0.00000 162 4ZZ -0.00002 -0.00007 0.00005 0.00000 0.00000 163 4XY -0.00009 -0.00009 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00001 165 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00001 166 12 O 1S 0.00010 0.00000 0.00026 0.00000 0.00000 167 2S 0.00034 -0.00004 -0.00034 0.00000 0.00000 168 2PX -0.00386 0.00099 -0.00427 0.00000 0.00000 169 2PY -0.00211 -0.00403 0.00232 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 -0.00552 0.00358 171 3S 0.00063 0.00021 0.00014 0.00000 0.00000 172 3PX -0.00216 0.00052 -0.00231 0.00000 0.00000 173 3PY -0.00140 -0.00261 0.00132 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 -0.00284 0.00184 175 4XX -0.00014 -0.00002 -0.00042 0.00000 0.00000 176 4YY 0.00007 -0.00002 0.00020 0.00000 0.00000 177 4ZZ 0.00006 -0.00003 0.00014 0.00000 0.00000 178 4XY 0.00002 -0.00012 0.00016 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 -0.00051 0.00034 180 4YZ 0.00000 0.00000 0.00000 -0.00007 0.00003 181 13 H 1S 0.00224 0.00073 0.00143 0.00000 0.00000 182 2S 0.00184 0.00022 0.00151 0.00000 0.00000 183 14 H 1S -0.00007 0.00012 -0.00005 0.00000 0.00000 184 2S -0.00047 -0.00001 -0.00042 0.00000 0.00000 185 15 H 1S -0.00256 0.00078 0.00078 0.00000 0.00000 186 2S -0.00115 -0.00019 0.00130 0.00000 0.00000 187 16 H 1S 0.01339 -0.00642 0.00655 0.00000 -0.00001 188 2S 0.00674 -0.00089 0.00357 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.04964 47 2S -0.06448 0.34467 48 2PX 0.00046 -0.00274 0.37434 49 2PY -0.01862 0.03037 -0.00148 0.44557 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38277 51 3S -0.11659 0.19650 0.02087 0.12961 0.00000 52 3PX 0.01381 -0.01488 -0.04671 -0.00438 0.00000 53 3PY -0.04424 0.05203 0.01916 0.11904 -0.00001 54 3PZ 0.00000 0.00001 -0.00001 -0.00001 0.21684 55 4XX -0.01591 -0.00169 -0.00275 -0.02030 0.00000 56 4YY -0.01688 -0.00361 0.00193 0.01443 0.00000 57 4ZZ -0.00978 -0.01984 0.00009 0.00278 0.00000 58 4XY 0.00057 -0.00174 -0.02017 -0.00147 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00162 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00723 61 5 C 1S 0.01903 -0.03893 -0.00042 -0.08035 0.00000 62 2S -0.03828 0.07016 -0.00076 0.16029 0.00000 63 2PX -0.00829 0.01708 0.02155 0.02982 -0.00001 64 2PY 0.08577 -0.17754 0.00369 -0.32844 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.26613 66 3S 0.01385 0.00927 0.00052 0.08473 0.00002 67 3PX -0.01677 0.02113 0.07501 0.02558 0.00000 68 3PY -0.01518 0.00203 0.02222 -0.02769 -0.00001 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.17849 70 4XX 0.00425 -0.00978 0.00155 -0.01434 0.00000 71 4YY -0.00627 0.01290 -0.00279 0.00987 0.00000 72 4ZZ 0.00208 -0.00448 -0.00011 -0.00688 0.00000 73 4XY 0.00048 -0.00135 -0.00911 -0.00179 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00871 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01622 76 6 C 1S -0.00488 0.00963 0.00291 0.01528 0.00000 77 2S 0.01023 -0.02154 -0.00815 -0.03913 0.00000 78 2PX -0.00916 0.02338 0.00113 0.04159 0.00000 79 2PY -0.01243 0.02972 0.00649 0.04297 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.04705 81 3S 0.02894 -0.05116 -0.06373 -0.08979 0.00000 82 3PX -0.01559 0.02443 0.02292 0.04554 -0.00001 83 3PY -0.00285 0.00357 0.01409 -0.02411 0.00001 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.02010 85 4XX 0.00122 -0.00269 -0.00058 -0.00507 0.00000 86 4YY -0.00210 0.00477 0.00042 0.00973 0.00000 87 4ZZ -0.00025 0.00030 -0.00017 -0.00046 0.00000 88 4XY -0.00003 0.00016 0.00157 0.00148 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01021 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01233 91 7 N 1S -0.00050 0.00099 0.00260 0.00278 0.00000 92 2S 0.00277 -0.00409 -0.00834 -0.00728 0.00000 93 2PX -0.00624 0.01269 0.01355 0.01537 0.00000 94 2PY -0.00270 0.00606 0.00845 0.00325 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07159 96 3S -0.01643 0.02225 0.00579 -0.01424 0.00001 97 3PX -0.00510 0.01063 0.00550 0.01101 -0.00001 98 3PY 0.00938 -0.00980 -0.00178 -0.00863 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05330 100 4XX 0.00069 -0.00076 0.00070 -0.00090 0.00000 101 4YY 0.00036 -0.00050 -0.00131 0.00103 0.00000 102 4ZZ 0.00037 -0.00044 -0.00089 -0.00060 0.00000 103 4XY -0.00036 0.00027 -0.00020 0.00196 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00419 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00125 106 8 C 1S -0.00498 0.00777 0.01199 -0.00171 0.00000 107 2S 0.00955 -0.01977 -0.03659 0.00292 0.00000 108 2PX -0.01593 0.04397 0.05398 -0.01479 0.00000 109 2PY -0.00313 0.00604 0.01503 -0.00886 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.04287 111 3S 0.01216 -0.02180 -0.04472 -0.03046 0.00000 112 3PX -0.00966 0.00863 -0.00558 0.01622 0.00000 113 3PY 0.02209 -0.02628 0.00565 0.00327 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02904 115 4XX -0.00099 0.00178 0.00574 -0.00197 0.00000 116 4YY 0.00052 -0.00136 -0.00380 0.00062 0.00000 117 4ZZ -0.00077 0.00082 -0.00032 -0.00043 0.00000 118 4XY 0.00206 -0.00515 -0.00659 0.00493 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00314 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00477 121 9 N 1S 0.01480 -0.02638 -0.05579 0.03402 0.00000 122 2S -0.02609 0.04776 0.11349 -0.07753 0.00000 123 2PX 0.07056 -0.15261 -0.24072 0.16738 0.00000 124 2PY -0.03619 0.07473 0.13903 -0.07068 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.12304 126 3S -0.03099 0.03813 0.16739 -0.06841 0.00000 127 3PX 0.04876 -0.08432 -0.12731 0.09386 0.00000 128 3PY -0.02254 0.03962 0.08200 -0.02252 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.05689 130 4XX -0.00450 0.00714 -0.00107 -0.01024 0.00000 131 4YY 0.00035 -0.00151 -0.00138 0.01116 0.00000 132 4ZZ 0.00325 -0.00529 -0.00668 0.00174 0.00000 133 4XY 0.00506 -0.00877 -0.00818 -0.00446 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01362 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00665 136 10 O 1S 0.00103 -0.00217 -0.00108 -0.00513 0.00000 137 2S -0.00281 0.00530 0.00141 0.00788 0.00000 138 2PX 0.00942 -0.01776 0.00609 -0.03728 0.00000 139 2PY 0.00818 -0.02113 -0.00259 -0.03398 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 -0.09569 141 3S -0.00436 0.01005 0.00953 0.04875 -0.00001 142 3PX 0.00896 -0.01708 0.00040 -0.03602 0.00000 143 3PY 0.00561 -0.01440 -0.00554 -0.03135 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07910 145 4XX 0.00009 -0.00054 -0.00069 -0.00269 0.00000 146 4YY -0.00018 0.00025 0.00003 -0.00130 0.00000 147 4ZZ -0.00024 -0.00003 -0.00055 -0.00155 0.00000 148 4XY -0.00026 0.00041 0.00009 0.00091 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00053 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00311 151 11 O 1S 0.00069 -0.00231 -0.00485 0.00173 0.00000 152 2S -0.00410 0.00781 0.00861 -0.00419 0.00000 153 2PX 0.01359 -0.03775 -0.04745 0.02863 0.00000 154 2PY 0.00794 -0.01304 -0.02168 0.02235 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00633 156 3S 0.01098 -0.00653 0.03127 -0.00530 0.00000 157 3PX 0.00644 -0.02261 -0.04013 0.01930 0.00000 158 3PY 0.00656 -0.01206 -0.01883 0.01785 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.01008 160 4XX -0.00138 0.00205 0.00068 -0.00103 0.00000 161 4YY -0.00067 -0.00029 -0.00289 0.00134 0.00000 162 4ZZ -0.00075 0.00011 -0.00156 0.00012 0.00000 163 4XY -0.00016 -0.00008 0.00012 -0.00067 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00111 165 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00071 166 12 O 1S 0.00051 -0.00173 0.00460 0.00117 0.00000 167 2S -0.00401 0.00706 -0.00841 -0.00295 0.00000 168 2PX -0.00928 0.02912 -0.03327 -0.01046 0.00000 169 2PY 0.00907 -0.01616 0.02857 0.03067 0.00001 170 2PZ 0.00000 0.00000 0.00001 0.00000 0.03216 171 3S 0.01358 -0.01166 -0.02681 -0.00532 0.00000 172 3PX -0.00297 0.01486 -0.02667 -0.00637 0.00000 173 3PY 0.00611 -0.01263 0.02429 0.02247 0.00000 174 3PZ 0.00000 0.00000 0.00001 0.00000 0.03394 175 4XX -0.00141 0.00185 0.00056 0.00011 0.00000 176 4YY -0.00095 0.00024 0.00188 0.00037 0.00000 177 4ZZ -0.00091 0.00027 0.00124 -0.00007 0.00000 178 4XY 0.00028 -0.00062 0.00126 0.00107 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00072 180 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00058 181 13 H 1S 0.01154 -0.02756 -0.04419 0.04567 0.00000 182 2S 0.00204 -0.00638 -0.01907 0.05332 0.00000 183 14 H 1S -0.00272 0.00499 0.00619 0.00595 0.00000 184 2S 0.00182 -0.00536 -0.00142 -0.00008 0.00000 185 15 H 1S -0.00996 0.02114 -0.00644 0.03376 -0.00001 186 2S -0.01137 0.02201 -0.00357 0.05387 -0.00001 187 16 H 1S 0.01180 -0.02661 0.05051 0.04386 0.00000 188 2S 0.00199 -0.00621 0.02738 0.05339 -0.00001 51 52 53 54 55 51 3S 0.26296 52 3PX -0.03177 0.09916 53 3PY 0.08440 -0.01502 0.06117 54 3PZ 0.00000 0.00000 -0.00001 0.12964 55 4XX -0.00769 -0.00004 -0.00339 0.00000 0.00251 56 4YY 0.00142 -0.00073 0.00172 0.00000 -0.00154 57 4ZZ -0.00790 0.00102 -0.00202 0.00000 -0.00021 58 4XY -0.00339 0.00899 -0.00328 0.00000 0.00005 59 4XZ 0.00000 0.00000 0.00000 -0.00087 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00654 0.00000 61 5 C 1S 0.00601 0.01934 -0.00179 0.00000 0.00446 62 2S 0.02537 -0.02004 0.01996 0.00000 -0.01007 63 2PX -0.00270 0.07539 -0.00674 0.00000 -0.00233 64 2PY -0.20988 0.01067 -0.12161 0.00000 0.01644 65 2PZ 0.00002 -0.00002 0.00000 0.17252 0.00000 66 3S -0.08119 0.00688 -0.04537 0.00001 -0.00971 67 3PX 0.00896 -0.06332 0.00191 0.00000 -0.00153 68 3PY 0.03528 -0.02387 0.00278 -0.00001 0.00272 69 3PZ 0.00001 -0.00002 0.00000 0.12144 0.00000 70 4XX -0.01262 -0.00246 -0.00623 0.00000 0.00056 71 4YY 0.01252 0.00150 0.00565 0.00000 -0.00023 72 4ZZ -0.00107 0.00193 -0.00121 0.00000 0.00038 73 4XY -0.00419 0.00471 -0.00210 0.00000 0.00011 74 4XZ 0.00000 0.00000 0.00000 0.00637 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00968 0.00000 76 6 C 1S 0.01874 -0.00081 0.01335 0.00000 -0.00056 77 2S -0.04329 0.00569 -0.03004 0.00000 0.00166 78 2PX 0.02298 -0.04958 0.01376 0.00000 -0.00079 79 2PY 0.11743 -0.04415 0.05808 0.00000 -0.00097 80 2PZ 0.00000 0.00000 0.00000 0.02868 0.00000 81 3S -0.07705 0.05892 -0.04353 0.00000 0.00436 82 3PX 0.02994 -0.03959 0.00515 0.00000 -0.00274 83 3PY -0.01403 -0.02032 -0.01076 0.00001 0.00154 84 3PZ 0.00000 0.00000 0.00000 0.01222 0.00000 85 4XX -0.00724 0.00057 -0.00377 0.00000 0.00033 86 4YY 0.00815 -0.00154 0.00454 0.00000 -0.00058 87 4ZZ 0.00010 0.00050 -0.00001 0.00000 0.00003 88 4XY -0.00502 -0.00144 -0.00346 0.00000 -0.00024 89 4XZ 0.00000 0.00000 0.00000 -0.00629 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00981 0.00000 91 7 N 1S 0.01421 0.00514 0.00794 0.00000 0.00058 92 2S -0.02839 -0.01216 -0.01652 0.00000 -0.00131 93 2PX 0.03734 0.00042 0.01105 0.00000 -0.00112 94 2PY 0.01420 0.00842 0.00499 0.00000 0.00395 95 2PZ -0.00002 0.00000 0.00000 -0.03131 0.00000 96 3S 0.01219 0.00042 0.00287 0.00000 -0.00360 97 3PX 0.03244 -0.00189 0.00389 0.00000 -0.00150 98 3PY -0.00588 0.00519 0.00115 0.00000 0.00388 99 3PZ -0.00002 0.00000 0.00000 -0.02128 0.00000 100 4XX -0.00266 0.00153 -0.00170 0.00000 0.00004 101 4YY -0.00050 -0.00331 -0.00038 0.00000 0.00019 102 4ZZ 0.00156 0.00042 0.00066 0.00000 0.00005 103 4XY 0.00101 0.00174 0.00171 0.00000 0.00009 104 4XZ 0.00000 0.00000 0.00000 -0.00270 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00112 0.00000 106 8 C 1S 0.01488 0.03973 0.01865 0.00000 -0.00246 107 2S -0.02389 -0.04442 -0.02608 0.00000 0.00509 108 2PX 0.05644 -0.01745 -0.03230 0.00000 -0.00917 109 2PY -0.03410 -0.00083 -0.00301 0.00000 -0.00458 110 2PZ 0.00000 0.00000 0.00000 -0.04158 0.00000 111 3S -0.01081 -0.01218 -0.02239 0.00000 0.00262 112 3PX -0.01471 -0.00193 0.00738 0.00000 0.00021 113 3PY -0.03965 -0.00767 -0.00750 0.00000 0.00198 114 3PZ 0.00000 0.00000 0.00000 -0.02313 0.00000 115 4XX -0.00407 -0.00195 0.00078 0.00000 0.00116 116 4YY 0.00101 0.00171 0.00066 0.00000 -0.00101 117 4ZZ 0.00126 0.00338 0.00135 0.00000 -0.00028 118 4XY -0.00837 -0.00153 0.00203 0.00000 0.00071 119 4XZ 0.00000 0.00000 0.00000 -0.00054 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00136 0.00000 121 9 N 1S 0.02319 0.04698 -0.00644 0.00000 -0.00418 122 2S -0.05705 -0.08859 0.00887 0.00000 0.00921 123 2PX -0.08085 0.02209 0.01718 0.00000 0.00211 124 2PY 0.05542 0.02031 0.00901 0.00000 0.01662 125 2PZ 0.00000 0.00001 -0.00001 0.03087 0.00000 126 3S -0.09867 -0.15668 0.02531 -0.00001 0.01478 127 3PX -0.04697 0.03059 0.00442 0.00000 0.00103 128 3PY 0.02076 -0.00746 0.01095 0.00000 0.00845 129 3PZ 0.00000 0.00001 -0.00001 0.00135 0.00000 130 4XX 0.00409 0.00111 -0.00271 0.00000 0.00048 131 4YY -0.00159 -0.00207 0.00270 0.00000 -0.00098 132 4ZZ 0.00067 0.00555 -0.00138 0.00000 -0.00032 133 4XY -0.00725 0.00094 -0.00289 0.00000 0.00052 134 4XZ 0.00000 0.00000 0.00000 -0.00826 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00381 0.00000 136 10 O 1S -0.00838 0.01229 -0.00518 0.00000 0.00036 137 2S 0.02390 -0.02793 0.01360 0.00000 -0.00054 138 2PX -0.10511 -0.05488 -0.06696 0.00000 0.00006 139 2PY -0.08301 0.02875 -0.03592 0.00000 0.00126 140 2PZ 0.00001 0.00001 0.00001 -0.08524 0.00000 141 3S 0.03266 -0.01901 0.02638 -0.00001 -0.00318 142 3PX -0.08079 -0.03247 -0.04976 0.00000 0.00048 143 3PY -0.04954 0.01396 -0.02348 0.00000 0.00156 144 3PZ 0.00000 0.00001 0.00000 -0.06833 0.00000 145 4XX -0.00212 0.00070 -0.00139 0.00000 0.00017 146 4YY 0.00270 -0.00199 0.00057 0.00000 0.00010 147 4ZZ -0.00158 0.00038 -0.00110 0.00000 0.00008 148 4XY 0.00465 0.00320 0.00272 0.00000 0.00001 149 4XZ 0.00000 0.00000 0.00000 -0.00029 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00310 0.00000 151 11 O 1S 0.00158 0.00135 0.00064 0.00000 0.00028 152 2S -0.00001 -0.00697 -0.00258 0.00000 -0.00018 153 2PX -0.09525 0.02568 0.03234 0.00000 0.00380 154 2PY -0.06877 -0.03967 -0.02875 0.00000 0.00381 155 2PZ 0.00001 -0.00001 0.00001 -0.00125 0.00000 156 3S -0.01496 0.00415 0.00690 0.00000 0.00044 157 3PX -0.05751 0.01239 0.01631 0.00000 0.00227 158 3PY -0.04929 -0.02295 -0.01593 0.00000 0.00288 159 3PZ 0.00001 -0.00001 0.00000 0.00380 0.00000 160 4XX 0.00574 -0.00164 -0.00152 0.00000 -0.00006 161 4YY -0.00314 -0.00088 -0.00062 0.00000 -0.00002 162 4ZZ -0.00051 0.00089 0.00073 0.00000 0.00003 163 4XY 0.00129 0.00280 0.00229 0.00000 0.00001 164 4XZ 0.00000 0.00000 0.00000 0.00136 0.00000 165 4YZ 0.00000 0.00000 0.00000 -0.00063 0.00000 166 12 O 1S 0.00140 0.00107 -0.00011 0.00000 0.00019 167 2S 0.00079 0.00069 -0.00179 0.00000 -0.00024 168 2PX 0.07993 0.00938 -0.03584 0.00000 -0.00376 169 2PY -0.11013 0.08448 -0.02437 0.00001 0.00484 170 2PZ -0.00001 0.00001 0.00000 0.03153 0.00000 171 3S -0.02228 -0.00710 0.00324 0.00000 0.00108 172 3PX 0.04251 0.00293 -0.01962 0.00000 -0.00184 173 3PY -0.07173 0.05163 -0.01375 0.00000 0.00344 174 3PZ 0.00000 0.00001 0.00000 0.03121 0.00000 175 4XX 0.00547 0.00131 -0.00213 0.00000 -0.00021 176 4YY -0.00150 0.00052 0.00055 0.00000 -0.00002 177 4ZZ -0.00080 -0.00030 0.00076 0.00000 0.00004 178 4XY -0.00552 0.00486 -0.00207 0.00000 -0.00002 179 4XZ 0.00000 0.00000 0.00000 -0.00044 0.00000 180 4YZ 0.00000 0.00000 0.00000 -0.00034 0.00000 181 13 H 1S -0.04471 -0.03872 0.00597 0.00000 -0.00773 182 2S 0.00410 -0.00650 0.01198 0.00000 -0.00687 183 14 H 1S 0.00816 0.00300 0.00143 0.00000 0.00073 184 2S -0.01846 0.00528 -0.00449 0.00000 0.00150 185 15 H 1S 0.06702 -0.01691 0.03129 -0.00001 -0.00001 186 2S 0.04666 -0.00110 0.03081 -0.00001 -0.00021 187 16 H 1S -0.05408 0.05685 -0.00623 0.00000 -0.00759 188 2S -0.00081 0.01392 0.00880 -0.00001 -0.00699 56 57 58 59 60 56 4YY 0.00162 57 4ZZ 0.00056 0.00136 58 4XY -0.00010 0.00017 0.00229 59 4XZ 0.00000 0.00000 0.00000 0.00249 60 4YZ 0.00000 0.00000 0.00000 -0.00012 0.00176 61 5 C 1S -0.00649 0.00169 0.00049 0.00000 0.00000 62 2S 0.01197 -0.00361 -0.00039 0.00000 0.00000 63 2PX 0.00129 -0.00021 0.01216 0.00000 0.00000 64 2PY -0.00725 0.00576 0.00366 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00014 0.02441 66 3S 0.01148 0.00004 0.00592 0.00000 0.00000 67 3PX 0.00287 -0.00142 -0.00548 0.00000 0.00000 68 3PY -0.00165 -0.00015 -0.00137 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00016 0.01765 70 4XX -0.00011 0.00033 -0.00037 0.00000 0.00000 71 4YY -0.00014 -0.00056 0.00023 0.00000 0.00000 72 4ZZ -0.00051 0.00029 0.00020 0.00000 0.00000 73 4XY 0.00001 0.00002 0.00086 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00016 0.00028 75 4YZ 0.00000 0.00000 0.00000 0.00016 -0.00033 76 6 C 1S -0.00033 -0.00052 -0.00246 0.00000 0.00000 77 2S 0.00077 0.00090 0.00499 0.00000 0.00000 78 2PX -0.00298 -0.00007 -0.00658 0.00000 0.00000 79 2PY -0.00212 0.00004 -0.00561 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00014 0.00783 81 3S -0.00220 0.00201 0.00949 0.00000 0.00000 82 3PX 0.00146 -0.00027 -0.00169 0.00000 0.00000 83 3PY -0.00055 -0.00065 -0.00294 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00083 0.00355 85 4XX -0.00005 0.00001 -0.00007 0.00000 0.00000 86 4YY 0.00021 -0.00011 -0.00006 0.00000 0.00000 87 4ZZ -0.00007 -0.00003 -0.00011 0.00000 0.00000 88 4XY 0.00044 0.00000 0.00074 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00012 -0.00080 90 4YZ 0.00000 0.00000 0.00000 0.00009 -0.00125 91 7 N 1S -0.00005 -0.00014 0.00064 0.00000 0.00000 92 2S 0.00005 0.00047 -0.00145 0.00000 0.00000 93 2PX 0.00140 -0.00026 0.00122 0.00000 0.00000 94 2PY -0.00281 -0.00053 -0.00140 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00223 -0.00001 96 3S 0.00164 -0.00106 -0.00659 0.00000 0.00000 97 3PX 0.00128 0.00008 0.00128 0.00000 0.00000 98 3PY -0.00295 0.00012 -0.00070 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00234 -0.00034 100 4XX 0.00007 0.00002 0.00029 0.00000 0.00000 101 4YY -0.00019 0.00007 0.00010 0.00000 0.00000 102 4ZZ -0.00002 0.00002 0.00001 0.00000 0.00000 103 4XY -0.00005 -0.00006 0.00011 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00013 -0.00032 105 4YZ 0.00000 0.00000 0.00000 -0.00020 0.00023 106 8 C 1S 0.00137 -0.00107 -0.00218 0.00000 0.00000 107 2S -0.00303 0.00156 0.00509 0.00000 0.00000 108 2PX 0.00606 0.00014 -0.00585 0.00000 0.00000 109 2PY 0.00207 -0.00064 -0.00226 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00527 -0.00516 111 3S -0.00193 0.00149 0.00417 0.00000 0.00000 112 3PX 0.00037 -0.00090 -0.00075 0.00000 0.00000 113 3PY -0.00154 0.00108 0.00020 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00148 -0.00140 115 4XX -0.00084 -0.00032 -0.00019 0.00000 0.00000 116 4YY 0.00078 0.00016 -0.00012 0.00000 0.00000 117 4ZZ 0.00016 -0.00007 -0.00011 0.00000 0.00000 118 4XY -0.00027 0.00008 0.00040 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00155 0.00107 120 4YZ 0.00000 0.00000 0.00000 -0.00049 0.00017 121 9 N 1S 0.00169 0.00300 0.00596 0.00000 0.00000 122 2S -0.00337 -0.00581 -0.01211 0.00000 0.00000 123 2PX 0.00076 0.00910 0.01772 0.00000 0.00000 124 2PY -0.01578 -0.00608 0.00167 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.02967 -0.01805 126 3S -0.00604 -0.00700 -0.02005 0.00000 0.00000 127 3PX -0.00002 0.00520 0.01137 0.00000 0.00000 128 3PY -0.00763 -0.00341 -0.00103 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.02329 -0.01554 130 4XX -0.00045 -0.00041 0.00040 0.00000 0.00000 131 4YY 0.00090 0.00018 -0.00034 0.00000 0.00000 132 4ZZ 0.00009 0.00043 0.00070 0.00000 0.00000 133 4XY -0.00031 0.00041 0.00065 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00015 -0.00035 135 4YZ 0.00000 0.00000 0.00000 0.00019 0.00016 136 10 O 1S 0.00015 0.00010 0.00005 0.00000 0.00000 137 2S -0.00018 -0.00014 -0.00019 0.00000 0.00000 138 2PX 0.00058 0.00110 0.00419 0.00000 0.00000 139 2PY 0.00062 -0.00055 0.00192 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00128 -0.00872 141 3S 0.00139 -0.00026 0.00024 0.00000 0.00000 142 3PX 0.00032 0.00082 0.00353 0.00000 0.00000 143 3PY -0.00022 -0.00027 0.00115 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00066 -0.00757 145 4XX -0.00007 -0.00002 0.00000 0.00000 0.00000 146 4YY -0.00009 0.00005 -0.00009 0.00000 0.00000 147 4ZZ -0.00003 -0.00003 -0.00001 0.00000 0.00000 148 4XY 0.00004 -0.00004 -0.00004 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00006 150 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00018 151 11 O 1S 0.00028 0.00020 0.00010 0.00000 0.00000 152 2S -0.00013 -0.00022 -0.00041 0.00000 0.00000 153 2PX -0.00293 -0.00068 0.00229 0.00000 0.00000 154 2PY -0.00256 0.00063 0.00083 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 -0.00725 0.00710 156 3S -0.00128 -0.00007 -0.00101 0.00000 0.00000 157 3PX -0.00158 -0.00025 0.00194 0.00000 0.00000 158 3PY -0.00199 0.00043 0.00089 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 -0.00592 0.00555 160 4XX 0.00011 0.00003 0.00002 0.00000 0.00000 161 4YY 0.00005 0.00000 0.00003 0.00000 0.00000 162 4ZZ 0.00000 -0.00005 0.00003 0.00000 0.00000 163 4XY -0.00001 -0.00007 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00014 -0.00011 165 4YZ 0.00000 0.00000 0.00000 -0.00017 0.00011 166 12 O 1S 0.00013 0.00022 0.00001 0.00000 0.00000 167 2S 0.00012 -0.00030 0.00018 0.00000 0.00000 168 2PX 0.00258 0.00089 0.00202 0.00000 0.00000 169 2PY -0.00414 0.00090 -0.00495 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00724 0.00603 171 3S -0.00103 0.00006 -0.00030 0.00000 0.00000 172 3PX 0.00125 0.00045 0.00115 0.00000 0.00000 173 3PY -0.00282 0.00065 -0.00400 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00584 0.00507 175 4XX 0.00018 0.00007 0.00008 0.00000 0.00000 176 4YY 0.00001 -0.00004 0.00001 0.00000 0.00000 177 4ZZ -0.00001 -0.00005 0.00001 0.00000 0.00000 178 4XY -0.00004 0.00007 -0.00009 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00018 0.00007 180 4YZ 0.00000 0.00000 0.00000 0.00009 0.00003 181 13 H 1S 0.00868 0.00187 -0.00450 0.00000 0.00000 182 2S 0.00576 0.00124 -0.00127 0.00000 0.00000 183 14 H 1S -0.00031 -0.00024 0.00055 0.00000 0.00000 184 2S -0.00056 -0.00012 0.00234 0.00000 0.00000 185 15 H 1S -0.00128 -0.00024 0.00199 0.00000 0.00000 186 2S -0.00074 -0.00063 -0.00042 0.00000 0.00000 187 16 H 1S 0.00712 0.00234 0.00472 0.00000 0.00000 188 2S 0.00542 0.00127 0.00134 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05039 62 2S -0.05842 0.32140 63 2PX -0.01329 0.01938 0.37729 64 2PY 0.00179 -0.00225 0.02880 0.41866 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.44169 66 3S -0.16278 0.25482 0.12688 0.07052 0.00001 67 3PX -0.05897 0.07699 0.01768 0.00758 0.00000 68 3PY -0.00088 0.01531 0.00814 0.04553 0.00001 69 3PZ 0.00000 0.00001 -0.00001 0.00001 0.29895 70 4XX -0.01761 -0.00021 -0.01251 0.01591 0.00000 71 4YY -0.01713 -0.00337 0.00656 -0.01554 0.00000 72 4ZZ -0.01105 -0.01680 0.00279 0.00021 0.00000 73 4XY -0.00080 0.00189 0.01067 0.00423 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00387 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01012 76 6 C 1S 0.01816 -0.03754 -0.05962 -0.05191 0.00000 77 2S -0.03971 0.07382 0.12295 0.11298 0.00000 78 2PX 0.06659 -0.13462 -0.18338 -0.17087 0.00000 79 2PY 0.04405 -0.08159 -0.13900 -0.10361 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.14322 81 3S 0.01852 0.00042 0.13138 0.13325 -0.00001 82 3PX -0.01211 0.01753 -0.00959 -0.05016 0.00000 83 3PY -0.01234 0.00107 -0.06198 0.01047 0.00001 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.06495 85 4XX -0.00310 0.00414 -0.00334 0.00789 0.00000 86 4YY 0.00050 -0.00210 -0.00071 -0.01327 0.00000 87 4ZZ 0.00111 -0.00298 -0.00391 -0.00234 0.00000 88 4XY -0.00877 0.01707 0.01955 0.01156 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01492 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01816 91 7 N 1S -0.00576 0.01424 0.01732 0.01022 0.00000 92 2S 0.01471 -0.03325 -0.04294 -0.02195 0.00000 93 2PX -0.02489 0.05478 0.06150 0.03872 0.00000 94 2PY 0.00832 -0.01621 -0.02136 -0.01356 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03397 96 3S 0.01876 -0.05835 -0.10970 -0.06236 0.00000 97 3PX -0.01377 0.03582 0.04569 0.02068 0.00000 98 3PY 0.01272 -0.02348 -0.03706 0.00133 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03332 100 4XX -0.00193 0.00465 0.00927 0.00553 0.00000 101 4YY 0.00109 -0.00145 -0.00300 -0.00119 0.00000 102 4ZZ 0.00028 -0.00004 -0.00115 0.00079 0.00000 103 4XY -0.00044 0.00111 0.00140 -0.00034 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00632 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00335 106 8 C 1S -0.00139 0.00455 0.00276 -0.00566 0.00000 107 2S 0.00281 -0.00728 -0.00604 0.01433 0.00000 108 2PX -0.00615 0.01278 0.01147 -0.02159 0.00000 109 2PY -0.00086 0.00036 -0.00430 -0.00224 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06906 111 3S 0.00856 -0.01169 -0.01943 0.03401 0.00000 112 3PX -0.01080 0.01330 0.00810 -0.00870 0.00000 113 3PY 0.00716 -0.01026 -0.00386 0.01053 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02614 115 4XX 0.00090 -0.00164 -0.00136 0.00172 0.00000 116 4YY -0.00049 0.00094 -0.00012 -0.00126 0.00000 117 4ZZ -0.00031 0.00070 0.00046 -0.00019 0.00000 118 4XY -0.00097 0.00217 0.00274 0.00209 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00847 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00106 121 9 N 1S -0.00309 0.00879 0.00620 -0.01234 0.00000 122 2S 0.00963 -0.02207 -0.01362 0.03374 0.00000 123 2PX -0.01115 0.02537 0.01540 -0.03345 0.00000 124 2PY 0.01318 -0.02718 -0.01201 0.04353 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.10593 126 3S -0.00568 -0.01220 -0.06108 0.04238 0.00000 127 3PX -0.00341 0.01077 0.03078 -0.01669 0.00000 128 3PY -0.00225 -0.00477 -0.01254 0.01409 0.00001 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.11812 130 4XX 0.00146 -0.00214 0.00033 0.00412 0.00000 131 4YY -0.00125 0.00336 0.00220 -0.00868 0.00000 132 4ZZ 0.00056 -0.00027 -0.00007 0.00116 0.00000 133 4XY 0.00153 -0.00300 -0.00147 0.00783 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01003 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00524 136 10 O 1S -0.00244 0.00539 0.00318 0.01045 0.00000 137 2S 0.00562 -0.01341 -0.01354 -0.02239 0.00000 138 2PX -0.02940 0.05637 0.06741 0.07140 0.00000 139 2PY -0.01369 0.02379 0.03882 0.04229 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 -0.09851 141 3S 0.00640 -0.00544 0.02070 -0.05896 0.00000 142 3PX -0.02220 0.04368 0.05647 0.06624 0.00000 143 3PY -0.00588 0.00883 0.01305 0.03365 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09333 145 4XX -0.00027 -0.00003 -0.00178 0.00245 0.00000 146 4YY -0.00002 -0.00038 -0.00204 0.00186 0.00000 147 4ZZ -0.00035 -0.00025 -0.00152 0.00074 0.00000 148 4XY -0.00027 0.00066 0.00162 0.00066 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00119 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00060 151 11 O 1S -0.00078 0.00154 0.00116 0.00054 0.00000 152 2S 0.00033 -0.00186 -0.00343 -0.00170 0.00000 153 2PX 0.00075 -0.00095 -0.00250 0.00531 0.00000 154 2PY 0.00268 -0.00507 -0.00555 -0.01015 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.07494 156 3S 0.01122 -0.01561 -0.00597 0.00036 0.00000 157 3PX -0.00154 0.00225 -0.00125 0.00291 0.00000 158 3PY 0.00319 -0.00542 -0.00504 -0.00865 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.06037 160 4XX -0.00069 0.00072 0.00039 0.00003 0.00000 161 4YY -0.00072 0.00078 -0.00017 -0.00064 0.00000 162 4ZZ -0.00054 0.00044 -0.00038 0.00013 0.00000 163 4XY -0.00004 0.00008 -0.00002 0.00081 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00065 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 166 12 O 1S 0.00053 -0.00170 0.00497 -0.00031 0.00000 167 2S -0.00355 0.00615 -0.00984 0.00093 0.00000 168 2PX -0.00745 0.02233 -0.03209 -0.00273 0.00000 169 2PY -0.00865 0.01870 -0.04289 0.02435 -0.00001 170 2PZ 0.00000 0.00000 0.00001 0.00000 0.05258 171 3S 0.01089 -0.00781 -0.02661 0.00261 0.00000 172 3PX -0.00243 0.01128 -0.02463 -0.00272 0.00000 173 3PY -0.00555 0.01337 -0.03439 0.01600 0.00000 174 3PZ 0.00000 0.00000 0.00001 0.00000 0.04913 175 4XX -0.00122 0.00127 0.00096 -0.00040 0.00000 176 4YY -0.00083 0.00030 0.00135 0.00008 0.00000 177 4ZZ -0.00075 0.00014 0.00118 0.00025 0.00000 178 4XY -0.00039 0.00094 -0.00149 0.00053 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00043 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00025 181 13 H 1S -0.00894 0.01657 0.00733 -0.03573 0.00000 182 2S -0.00962 0.01831 0.01084 -0.04523 0.00001 183 14 H 1S -0.00909 0.01882 0.02538 0.01629 0.00000 184 2S -0.01223 0.02555 0.04745 0.02992 0.00000 185 15 H 1S 0.01159 -0.02735 0.04768 -0.03152 0.00000 186 2S 0.00452 -0.01321 0.02053 -0.05262 -0.00001 187 16 H 1S -0.00903 0.01846 -0.00691 -0.03577 -0.00001 188 2S -0.00790 0.01560 -0.00392 -0.05424 -0.00002 66 67 68 69 70 66 3S 0.42799 67 3PX 0.11830 0.12887 68 3PY 0.02205 0.03000 0.04778 69 3PZ 0.00001 0.00001 0.00001 0.21031 70 4XX -0.00126 0.00179 -0.00120 0.00000 0.00196 71 4YY -0.00530 -0.00347 -0.00010 0.00000 -0.00113 72 4ZZ -0.00975 -0.00385 -0.00012 0.00000 -0.00012 73 4XY 0.00262 -0.00479 -0.00127 0.00000 0.00005 74 4XZ 0.00000 0.00000 0.00000 0.00457 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00760 0.00000 76 6 C 1S 0.00565 0.02357 0.00536 0.00000 -0.00329 77 2S 0.02894 -0.02292 -0.00056 0.00000 0.00515 78 2PX -0.13553 0.00623 -0.05039 0.00000 0.00430 79 2PY -0.15722 -0.08422 0.04321 0.00000 -0.00522 80 2PZ 0.00000 0.00000 0.00000 0.08390 0.00000 81 3S -0.01766 -0.09247 -0.01801 -0.00001 0.00284 82 3PX 0.09800 0.06861 0.02790 0.00000 -0.00263 83 3PY 0.02835 0.04313 0.00281 0.00001 0.00288 84 3PZ 0.00000 0.00000 0.00000 0.03755 0.00000 85 4XX 0.00805 0.00515 -0.00185 0.00000 0.00060 86 4YY -0.00467 -0.00016 0.00042 0.00000 -0.00059 87 4ZZ 0.00220 0.00219 0.00018 0.00000 -0.00022 88 4XY 0.03915 0.01219 0.00884 0.00000 -0.00057 89 4XZ 0.00000 0.00000 0.00000 -0.01024 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.01460 0.00000 91 7 N 1S 0.01139 -0.00998 0.02142 0.00000 -0.00188 92 2S -0.02841 0.01808 -0.04350 0.00000 0.00353 93 2PX 0.14319 0.02507 0.06961 0.00000 -0.00893 94 2PY -0.05777 -0.00996 -0.01294 0.00000 0.00354 95 2PZ 0.00000 0.00001 -0.00001 -0.02078 0.00000 96 3S -0.12494 0.00772 -0.06440 0.00001 0.00546 97 3PX 0.09594 0.01517 0.04641 0.00000 -0.00550 98 3PY -0.07287 -0.03127 -0.01543 0.00000 0.00315 99 3PZ 0.00000 0.00001 -0.00001 -0.01968 0.00000 100 4XX 0.00721 0.00187 0.00028 0.00000 0.00001 101 4YY 0.00122 0.00027 0.00100 0.00000 -0.00006 102 4ZZ -0.00095 -0.00180 0.00186 0.00000 -0.00009 103 4XY 0.00305 0.00157 0.00169 0.00000 -0.00032 104 4XZ 0.00000 0.00000 0.00000 -0.00405 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00199 0.00000 106 8 C 1S -0.03108 -0.02531 -0.00048 0.00000 -0.00023 107 2S 0.03952 0.02060 0.00427 0.00000 0.00020 108 2PX 0.02510 0.00178 -0.01741 0.00000 0.00010 109 2PY 0.01708 -0.00079 -0.01760 0.00000 -0.00173 110 2PZ 0.00000 0.00000 0.00000 -0.04549 0.00000 111 3S 0.01136 -0.00907 0.01166 0.00000 0.00142 112 3PX -0.00502 -0.00774 -0.01221 0.00000 -0.00062 113 3PY -0.01670 -0.01819 -0.01505 0.00000 0.00058 114 3PZ 0.00000 0.00000 0.00000 -0.01541 0.00000 115 4XX -0.00700 -0.00145 -0.00114 0.00000 0.00025 116 4YY 0.00492 0.00200 0.00054 0.00000 -0.00016 117 4ZZ -0.00173 -0.00199 0.00010 0.00000 -0.00003 118 4XY 0.00438 -0.00001 0.00072 0.00000 -0.00033 119 4XZ 0.00000 0.00000 0.00000 0.00786 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00051 0.00000 121 9 N 1S 0.00263 -0.03089 -0.00466 0.00000 -0.00060 122 2S -0.00487 0.05782 0.00815 0.00000 0.00141 123 2PX 0.03947 -0.03254 -0.01229 0.00000 -0.00267 124 2PY -0.06941 0.00409 0.04345 0.00000 0.00169 125 2PZ 0.00000 0.00001 -0.00001 -0.10087 0.00000 126 3S -0.03864 0.08278 0.00262 0.00000 0.00396 127 3PX 0.02060 -0.03232 -0.01326 0.00000 -0.00225 128 3PY -0.02836 0.01392 0.02096 0.00001 0.00090 129 3PZ 0.00000 0.00001 0.00000 -0.10408 0.00000 130 4XX -0.00056 -0.00037 0.00167 0.00000 0.00015 131 4YY 0.00507 0.00179 -0.00239 0.00000 -0.00046 132 4ZZ -0.00018 -0.00388 -0.00022 0.00000 0.00005 133 4XY -0.00078 -0.00203 0.00000 0.00000 0.00035 134 4XZ 0.00000 0.00000 0.00000 -0.00683 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00366 0.00000 136 10 O 1S -0.00111 -0.02163 -0.00955 0.00000 0.00034 137 2S -0.00977 0.03322 0.02714 0.00000 0.00023 138 2PX 0.35578 0.16194 0.05402 0.00000 0.00180 139 2PY 0.12141 0.10616 -0.02713 0.00000 0.00279 140 2PZ -0.00001 -0.00001 0.00001 -0.10253 0.00000 141 3S 0.00582 0.05296 0.02110 0.00000 -0.00239 142 3PX 0.24743 0.10600 0.03740 0.00000 0.00157 143 3PY 0.06324 0.05771 -0.01271 0.00000 0.00230 144 3PZ -0.00001 -0.00001 0.00001 -0.08828 0.00000 145 4XX 0.00182 0.00115 -0.00066 0.00000 0.00014 146 4YY -0.00636 -0.00660 0.00161 0.00000 0.00011 147 4ZZ 0.00202 0.00162 -0.00075 0.00000 0.00011 148 4XY -0.01170 -0.00666 -0.00068 0.00000 -0.00023 149 4XZ 0.00000 0.00000 0.00000 -0.00074 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00236 0.00000 151 11 O 1S 0.00159 -0.00114 0.00112 0.00000 -0.00015 152 2S -0.00497 0.00056 -0.00245 0.00000 0.00057 153 2PX -0.03832 -0.03279 -0.02258 0.00000 -0.00123 154 2PY -0.02736 -0.03016 -0.05718 0.00000 0.00122 155 2PZ 0.00000 -0.00001 0.00001 0.07058 0.00000 156 3S -0.02168 0.00103 -0.00174 0.00000 0.00065 157 3PX -0.01947 -0.02153 -0.01528 0.00000 -0.00069 158 3PY -0.02335 -0.02033 -0.03900 0.00000 0.00089 159 3PZ 0.00000 0.00000 0.00001 0.05493 0.00000 160 4XX 0.00305 0.00214 0.00208 0.00000 0.00003 161 4YY -0.00018 -0.00150 -0.00239 0.00000 -0.00002 162 4ZZ -0.00071 -0.00076 -0.00003 0.00000 -0.00002 163 4XY -0.00094 -0.00003 0.00215 0.00000 -0.00005 164 4XZ 0.00000 0.00000 0.00000 -0.00120 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00100 0.00000 166 12 O 1S 0.00234 -0.00148 -0.00006 0.00000 0.00016 167 2S -0.00005 0.00578 0.00371 0.00000 -0.00022 168 2PX 0.06366 0.02149 0.04154 0.00000 -0.00239 169 2PY 0.09635 -0.07920 -0.04030 -0.00001 -0.00220 170 2PZ 0.00000 0.00001 0.00000 0.05631 0.00000 171 3S -0.02658 -0.00611 -0.00530 0.00000 0.00131 172 3PX 0.03072 0.01013 0.02170 0.00000 -0.00081 173 3PY 0.06137 -0.04935 -0.02479 0.00000 -0.00138 174 3PZ 0.00000 0.00001 0.00000 0.05041 0.00000 175 4XX 0.00471 0.00279 0.00307 0.00000 -0.00023 176 4YY 0.00031 -0.00079 -0.00118 0.00000 -0.00001 177 4ZZ -0.00072 -0.00007 -0.00069 0.00000 0.00002 178 4XY 0.00559 -0.00407 -0.00259 0.00000 0.00004 179 4XZ 0.00000 0.00000 0.00000 0.00008 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00012 0.00000 181 13 H 1S 0.04344 0.01761 -0.02454 0.00000 -0.00162 182 2S 0.02933 0.00845 -0.00955 0.00000 -0.00220 183 14 H 1S 0.05463 0.01942 0.01856 0.00000 -0.00233 184 2S 0.06872 0.02273 0.01612 0.00000 -0.00149 185 15 H 1S -0.04578 0.04556 0.01985 -0.00001 -0.00569 186 2S -0.04091 0.00366 0.00114 -0.00001 -0.00525 187 16 H 1S 0.05078 -0.02548 -0.03958 -0.00001 0.00076 188 2S 0.01168 -0.00727 -0.02197 -0.00002 0.00015 71 72 73 74 75 71 4YY 0.00145 72 4ZZ 0.00039 0.00107 73 4XY 0.00005 -0.00003 0.00122 74 4XZ 0.00000 0.00000 0.00000 0.00155 75 4YZ 0.00000 0.00000 0.00000 -0.00043 0.00082 76 6 C 1S -0.00081 0.00147 -0.00502 0.00000 0.00000 77 2S -0.00010 -0.00379 0.01004 0.00000 0.00000 78 2PX 0.00043 0.00444 -0.00891 0.00000 0.00000 79 2PY 0.00990 0.00422 -0.00193 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.01053 0.00261 81 3S -0.00049 0.00054 0.01184 0.00000 0.00000 82 3PX 0.00029 0.00014 -0.00459 0.00000 0.00000 83 3PY -0.00304 -0.00064 -0.00434 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00577 0.00156 85 4XX -0.00080 -0.00026 -0.00036 0.00000 0.00000 86 4YY 0.00069 0.00012 -0.00011 0.00000 0.00000 87 4ZZ -0.00017 0.00020 -0.00050 0.00000 0.00000 88 4XY -0.00021 -0.00040 0.00037 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00004 0.00042 90 4YZ 0.00000 0.00000 0.00000 -0.00023 0.00090 91 7 N 1S 0.00031 0.00005 0.00032 0.00000 0.00000 92 2S -0.00075 0.00003 -0.00089 0.00000 0.00000 93 2PX 0.00378 0.00032 0.00138 0.00000 0.00000 94 2PY -0.00079 0.00028 -0.00011 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00510 0.00311 96 3S -0.00058 -0.00046 -0.00298 0.00000 0.00000 97 3PX 0.00241 0.00027 0.00112 0.00000 0.00000 98 3PY -0.00049 0.00047 0.00023 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00358 0.00188 100 4XX -0.00009 -0.00015 0.00037 0.00000 0.00000 101 4YY 0.00014 0.00008 -0.00007 0.00000 0.00000 102 4ZZ 0.00000 0.00006 -0.00004 0.00000 0.00000 103 4XY 0.00006 0.00001 -0.00003 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00036 0.00008 105 4YZ 0.00000 0.00000 0.00000 0.00021 0.00003 106 8 C 1S -0.00011 0.00005 0.00005 0.00000 0.00000 107 2S 0.00025 0.00022 0.00057 0.00000 0.00000 108 2PX 0.00047 -0.00012 -0.00193 0.00000 0.00000 109 2PY 0.00070 -0.00017 -0.00106 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00191 0.00189 111 3S -0.00085 0.00075 0.00102 0.00000 0.00000 112 3PX 0.00108 -0.00079 0.00090 0.00000 0.00000 113 3PY -0.00046 0.00049 -0.00016 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00148 0.00107 115 4XX -0.00003 -0.00001 -0.00013 0.00000 0.00000 116 4YY 0.00000 -0.00002 0.00010 0.00000 0.00000 117 4ZZ 0.00000 -0.00001 0.00006 0.00000 0.00000 118 4XY 0.00008 -0.00002 0.00029 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00010 -0.00003 120 4YZ 0.00000 0.00000 0.00000 0.00026 0.00016 121 9 N 1S -0.00007 0.00018 0.00157 0.00000 0.00000 122 2S -0.00041 -0.00012 -0.00292 0.00000 0.00000 123 2PX 0.00009 -0.00023 0.00686 0.00000 0.00000 124 2PY 0.00090 0.00045 -0.00333 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.00237 -0.00263 126 3S -0.00158 -0.00175 -0.00545 0.00000 0.00000 127 3PX 0.00063 0.00037 0.00436 0.00000 0.00000 128 3PY 0.00053 -0.00038 -0.00217 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.00270 -0.00025 130 4XX 0.00005 0.00008 0.00008 0.00000 0.00000 131 4YY 0.00022 -0.00012 -0.00001 0.00000 0.00000 132 4ZZ -0.00011 0.00009 0.00017 0.00000 0.00000 133 4XY -0.00034 0.00015 0.00026 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 -0.00041 0.00059 135 4YZ 0.00000 0.00000 0.00000 0.00022 -0.00028 136 10 O 1S -0.00109 -0.00014 -0.00044 0.00000 0.00000 137 2S 0.00194 0.00051 0.00061 0.00000 0.00000 138 2PX -0.00701 0.00001 -0.00294 0.00000 0.00000 139 2PY -0.00957 -0.00145 -0.00436 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00386 0.01132 141 3S 0.00224 0.00036 0.00009 0.00000 0.00000 142 3PX -0.00509 -0.00021 -0.00098 0.00000 0.00000 143 3PY -0.00556 -0.00068 -0.00231 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00119 0.00811 145 4XX -0.00025 -0.00002 -0.00018 0.00000 0.00000 146 4YY 0.00043 0.00001 0.00041 0.00000 0.00000 147 4ZZ -0.00021 0.00000 -0.00017 0.00000 0.00000 148 4XY 0.00032 -0.00009 0.00029 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 150 4YZ 0.00000 0.00000 0.00000 -0.00046 -0.00058 151 11 O 1S -0.00001 0.00005 0.00015 0.00000 0.00000 152 2S 0.00007 -0.00002 -0.00040 0.00000 0.00000 153 2PX 0.00011 -0.00025 0.00162 0.00000 0.00000 154 2PY 0.00016 -0.00017 -0.00003 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00055 -0.00131 156 3S -0.00081 0.00054 -0.00148 0.00000 0.00000 157 3PX 0.00020 -0.00024 0.00135 0.00000 0.00000 158 3PY -0.00005 -0.00009 0.00000 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00068 -0.00116 160 4XX 0.00004 -0.00001 0.00001 0.00000 0.00000 161 4YY 0.00006 -0.00005 0.00008 0.00000 0.00000 162 4ZZ 0.00004 -0.00003 0.00007 0.00000 0.00000 163 4XY -0.00001 0.00000 0.00005 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00005 -0.00001 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00011 0.00021 -0.00009 0.00000 0.00000 167 2S -0.00003 -0.00030 -0.00013 0.00000 0.00000 168 2PX 0.00042 0.00062 -0.00170 0.00000 0.00000 169 2PY 0.00285 -0.00078 -0.00411 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.01023 -0.00317 171 3S -0.00101 -0.00020 0.00127 0.00000 0.00000 172 3PX -0.00004 0.00025 -0.00052 0.00000 0.00000 173 3PY 0.00175 -0.00064 -0.00321 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00855 -0.00281 175 4XX 0.00008 0.00008 -0.00014 0.00000 0.00000 176 4YY 0.00006 -0.00003 -0.00007 0.00000 0.00000 177 4ZZ 0.00002 -0.00003 -0.00004 0.00000 0.00000 178 4XY 0.00007 -0.00004 -0.00004 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00021 -0.00003 180 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00003 181 13 H 1S 0.00010 -0.00062 0.00089 0.00000 0.00000 182 2S 0.00103 -0.00057 0.00027 0.00000 0.00000 183 14 H 1S 0.00112 -0.00002 0.00086 0.00000 0.00000 184 2S -0.00040 -0.00032 0.00130 0.00000 0.00000 185 15 H 1S 0.00521 0.00164 -0.00738 0.00000 0.00000 186 2S 0.00454 0.00078 -0.00332 0.00000 0.00000 187 16 H 1S -0.00096 -0.00051 -0.00150 0.00000 0.00000 188 2S -0.00014 -0.00070 0.00004 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05133 77 2S -0.06930 0.35718 78 2PX 0.01071 -0.01595 0.38496 79 2PY -0.00745 0.01344 0.02819 0.42958 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.31678 81 3S -0.12304 0.21584 -0.08732 -0.00716 -0.00001 82 3PX 0.03119 -0.04109 0.06857 0.02412 0.00000 83 3PY 0.05467 -0.07238 0.03594 -0.04682 0.00001 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.16167 85 4XX -0.01350 -0.00898 0.00256 -0.02276 0.00000 86 4YY -0.01574 -0.00237 0.00266 0.01294 0.00000 87 4ZZ -0.00850 -0.02167 -0.00210 -0.00639 0.00000 88 4XY -0.00117 0.00276 -0.01932 0.00134 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00038 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00753 91 7 N 1S 0.01127 -0.02195 -0.05255 0.03057 0.00000 92 2S -0.02209 0.04186 0.11423 -0.05816 0.00000 93 2PX 0.05846 -0.12579 -0.23254 0.14434 -0.00001 94 2PY -0.03395 0.07609 0.13892 -0.07344 0.00000 95 2PZ 0.00000 0.00000 -0.00001 0.00000 0.12464 96 3S 0.00325 -0.00334 0.14117 -0.10106 0.00000 97 3PX 0.02689 -0.05440 -0.12841 0.09780 0.00000 98 3PY -0.02859 0.04977 0.07763 -0.01257 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.07456 100 4XX -0.00476 0.00746 -0.00472 -0.00708 0.00000 101 4YY -0.00122 0.00099 0.00254 0.00964 0.00000 102 4ZZ 0.00170 -0.00343 -0.00346 0.00436 0.00000 103 4XY 0.00478 -0.00884 -0.00666 -0.00162 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00792 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00566 106 8 C 1S -0.00401 0.00504 0.00998 -0.01008 0.00000 107 2S 0.00599 -0.01129 -0.02633 0.02853 0.00000 108 2PX -0.00435 0.01269 0.01701 -0.01352 0.00000 109 2PY 0.01278 -0.03487 -0.04376 0.04796 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01991 111 3S -0.00193 0.00263 -0.01628 0.05062 0.00000 112 3PX -0.01701 0.02077 -0.00296 -0.00016 0.00000 113 3PY -0.00665 0.01124 0.00917 0.00842 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01706 115 4XX -0.00203 0.00398 0.00601 -0.00287 0.00000 116 4YY 0.00102 -0.00318 -0.00453 0.00288 0.00000 117 4ZZ -0.00100 0.00116 0.00060 -0.00008 0.00000 118 4XY 0.00130 -0.00261 -0.00628 0.00278 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00088 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00620 121 9 N 1S -0.00048 0.00078 -0.00262 -0.00335 0.00000 122 2S 0.00257 -0.00271 0.00343 0.00550 0.00000 123 2PX -0.00279 0.00655 -0.00954 -0.00814 0.00000 124 2PY 0.00480 -0.00879 0.00064 0.01597 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06295 126 3S -0.01215 0.01326 0.04120 0.01928 0.00000 127 3PX -0.00679 0.01250 -0.01242 -0.01780 0.00000 128 3PY -0.00246 -0.00062 0.00871 0.01436 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05219 130 4XX 0.00019 0.00039 -0.00129 -0.00076 0.00000 131 4YY 0.00054 -0.00123 0.00004 0.00102 0.00000 132 4ZZ 0.00042 -0.00017 -0.00048 -0.00050 0.00000 133 4XY -0.00028 0.00068 -0.00208 -0.00077 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00212 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00164 136 10 O 1S 0.01275 -0.01498 -0.00241 -0.04798 0.00000 137 2S -0.02143 0.02590 0.00901 0.10277 0.00000 138 2PX -0.00219 0.01518 0.10913 -0.03630 0.00000 139 2PY 0.10740 -0.23570 -0.02650 -0.38767 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.29325 141 3S -0.01874 -0.02918 -0.00739 0.03891 0.00000 142 3PX -0.00783 0.01985 0.05270 -0.02686 0.00000 143 3PY 0.06274 -0.12421 -0.01173 -0.20526 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.17365 145 4XX 0.00482 -0.00609 -0.00033 -0.00747 0.00000 146 4YY -0.00879 0.02040 0.00211 0.02290 0.00000 147 4ZZ 0.00482 -0.00572 0.00113 -0.00688 0.00000 148 4XY 0.00014 -0.00010 -0.01327 0.00160 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00060 150 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02185 151 11 O 1S 0.00036 -0.00155 -0.00399 0.00275 0.00000 152 2S -0.00318 0.00623 0.00915 -0.00488 0.00000 153 2PX -0.00037 -0.00660 -0.00754 0.00594 0.00000 154 2PY -0.01492 0.03376 0.05607 -0.03720 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00920 156 3S 0.01125 -0.01140 0.01822 -0.01716 0.00000 157 3PX -0.00322 0.00096 -0.00410 0.00425 0.00000 158 3PY -0.00793 0.02080 0.04330 -0.03239 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00355 160 4XX -0.00050 0.00048 -0.00113 0.00050 0.00000 161 4YY -0.00119 0.00133 0.00062 0.00017 0.00000 162 4ZZ -0.00079 0.00047 -0.00062 0.00098 0.00000 163 4XY 0.00014 -0.00089 -0.00203 0.00155 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00116 165 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00030 166 12 O 1S -0.00031 0.00056 -0.00154 -0.00060 0.00000 167 2S 0.00018 -0.00019 0.00208 -0.00014 0.00000 168 2PX 0.00362 -0.00352 0.01193 0.00665 0.00000 169 2PY 0.00527 -0.01315 0.01503 0.01138 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.04212 171 3S 0.00321 -0.00538 0.01287 0.00924 0.00000 172 3PX 0.00285 -0.00327 0.01059 0.00556 0.00000 173 3PY 0.00433 -0.01043 0.01356 0.01052 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.03490 175 4XX -0.00006 0.00037 -0.00020 -0.00067 0.00000 176 4YY -0.00026 0.00028 -0.00078 -0.00050 0.00000 177 4ZZ -0.00028 0.00035 -0.00072 -0.00054 0.00000 178 4XY 0.00016 -0.00038 0.00035 0.00044 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00105 180 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 181 13 H 1S -0.00118 0.00136 0.00242 -0.00350 0.00000 182 2S 0.00124 -0.00527 -0.00142 0.01018 0.00000 183 14 H 1S 0.01110 -0.02500 -0.05098 0.01407 0.00000 184 2S 0.00612 -0.01331 -0.05023 -0.01935 0.00000 185 15 H 1S 0.00343 -0.00611 0.01284 0.00723 0.00000 186 2S 0.00652 -0.01427 0.01139 0.00575 0.00000 187 16 H 1S 0.00350 -0.00806 0.01103 0.00864 0.00000 188 2S 0.00400 -0.00869 0.01128 0.00968 0.00000 81 82 83 84 85 81 3S 0.24551 82 3PX -0.07151 0.10491 83 3PY -0.07896 0.02125 0.04872 84 3PZ 0.00000 0.00000 0.00000 0.08492 85 4XX -0.00474 -0.00087 0.00702 0.00000 0.00252 86 4YY -0.00697 0.00230 -0.00266 0.00000 -0.00147 87 4ZZ -0.00997 0.00261 0.00466 0.00000 0.00105 88 4XY 0.00298 0.01663 -0.00136 0.00000 -0.00039 89 4XZ 0.00000 0.00000 0.00000 -0.00051 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00577 0.00000 91 7 N 1S 0.02621 0.02115 -0.02581 0.00000 -0.00428 92 2S -0.05822 -0.04326 0.05277 0.00000 0.00964 93 2PX -0.06169 0.03098 0.01966 0.00000 0.00262 94 2PY 0.04170 -0.01511 0.00697 0.00000 0.01529 95 2PZ -0.00001 0.00000 0.00001 0.03400 0.00000 96 3S -0.13385 -0.10629 0.09007 0.00000 0.01426 97 3PX -0.01754 0.03636 0.00281 0.00000 -0.00060 98 3PY 0.04563 -0.02888 -0.00722 0.00000 0.00662 99 3PZ 0.00000 0.00000 0.00001 0.01495 0.00000 100 4XX 0.00520 -0.00135 -0.00062 0.00000 0.00068 101 4YY -0.00034 0.00363 -0.00030 0.00000 -0.00063 102 4ZZ 0.00200 0.00191 -0.00220 0.00000 -0.00044 103 4XY -0.00670 -0.00076 0.00289 0.00000 0.00068 104 4XZ 0.00000 0.00000 0.00000 -0.00405 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00341 0.00000 106 8 C 1S 0.01826 -0.01322 -0.02275 0.00000 0.00154 107 2S -0.01637 0.01838 0.02379 0.00000 -0.00416 108 2PX 0.03818 0.01440 -0.00769 0.00000 0.00096 109 2PY -0.03200 -0.01244 -0.00658 0.00000 -0.00715 110 2PZ 0.00000 0.00000 0.00000 -0.02173 0.00000 111 3S 0.02362 0.02015 -0.00356 0.00000 -0.00473 112 3PX 0.01775 -0.01910 -0.00990 0.00000 0.00105 113 3PY 0.04000 -0.00792 -0.02051 0.00000 -0.00136 114 3PZ 0.00000 0.00000 0.00000 -0.01408 0.00000 115 4XX 0.00619 -0.00173 -0.00248 0.00000 0.00039 116 4YY -0.00858 -0.00043 0.00337 0.00000 -0.00017 117 4ZZ 0.00209 -0.00074 -0.00201 0.00000 0.00011 118 4XY 0.00154 -0.00037 -0.00124 0.00000 0.00042 119 4XZ 0.00000 0.00000 0.00000 0.00020 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00168 0.00000 121 9 N 1S 0.02100 -0.00284 -0.01297 0.00000 -0.00058 122 2S -0.03866 0.00337 0.02728 0.00000 0.00151 123 2PX 0.02591 -0.00322 -0.01201 0.00000 0.00088 124 2PY -0.01558 0.00126 0.01139 0.00000 0.00133 125 2PZ 0.00000 0.00000 0.00000 -0.02273 0.00000 126 3S -0.04157 -0.00371 0.02614 0.00000 0.00393 127 3PX 0.03603 -0.01270 -0.01528 0.00000 0.00142 128 3PY -0.01787 0.00423 0.00825 0.00000 0.00089 129 3PZ 0.00000 0.00000 0.00000 -0.01741 0.00000 130 4XX 0.00109 0.00037 0.00147 0.00000 0.00006 131 4YY -0.00337 0.00099 -0.00040 0.00000 -0.00034 132 4ZZ 0.00283 -0.00056 -0.00126 0.00000 0.00004 133 4XY 0.00266 -0.00169 0.00029 0.00000 0.00002 134 4XZ 0.00000 0.00000 0.00000 -0.00128 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00050 0.00000 136 10 O 1S 0.03716 -0.00956 -0.00554 0.00000 0.00683 137 2S -0.09155 0.02167 -0.01668 0.00000 -0.01473 138 2PX -0.04279 0.24516 0.03791 0.00000 0.00149 139 2PY -0.16968 0.00085 0.08991 0.00000 0.02305 140 2PZ 0.00001 0.00001 -0.00001 0.16794 0.00000 141 3S -0.14051 0.02179 -0.01514 0.00000 -0.01436 142 3PX -0.01590 0.15883 0.02231 0.00000 0.00078 143 3PY -0.09321 0.00005 0.05060 0.00000 0.01246 144 3PZ 0.00000 0.00000 -0.00001 0.10170 0.00000 145 4XX -0.00199 -0.00029 0.00311 0.00000 0.00083 146 4YY 0.01480 -0.00071 -0.00551 0.00000 -0.00124 147 4ZZ -0.00268 0.00055 0.00287 0.00000 0.00067 148 4XY 0.00352 -0.01138 -0.00240 0.00000 -0.00013 149 4XZ 0.00000 0.00000 0.00000 -0.00038 0.00000 150 4YZ 0.00000 0.00000 0.00000 -0.01197 0.00000 151 11 O 1S 0.00289 0.00092 -0.00152 0.00000 0.00021 152 2S -0.00221 -0.00294 0.00265 0.00000 0.00012 153 2PX 0.01352 -0.04251 -0.03388 0.00000 -0.00023 154 2PY 0.10158 -0.02286 -0.03838 0.00000 0.00211 155 2PZ 0.00000 0.00000 -0.00001 -0.00845 0.00000 156 3S -0.02030 -0.00461 0.00155 0.00000 -0.00022 157 3PX 0.01602 -0.02548 -0.02143 0.00000 0.00017 158 3PY 0.06361 -0.01714 -0.02501 0.00000 0.00179 159 3PZ 0.00000 0.00000 0.00000 -0.00303 0.00000 160 4XX -0.00120 0.00239 0.00253 0.00000 0.00009 161 4YY 0.00347 -0.00147 -0.00176 0.00000 -0.00001 162 4ZZ 0.00018 -0.00096 -0.00039 0.00000 0.00001 163 4XY -0.00309 -0.00034 0.00053 0.00000 0.00001 164 4XZ 0.00000 0.00000 0.00000 0.00095 0.00000 165 4YZ 0.00000 0.00000 0.00000 -0.00047 0.00000 166 12 O 1S 0.00098 0.00069 -0.00112 0.00000 -0.00005 167 2S -0.00577 0.00097 0.00321 0.00000 0.00012 168 2PX -0.06085 0.03040 0.02233 0.00000 0.00058 169 2PY 0.01078 -0.01360 0.01308 0.00000 0.00262 170 2PZ -0.00001 0.00000 0.00001 0.03187 0.00000 171 3S 0.00771 -0.00517 -0.00112 0.00000 -0.00007 172 3PX -0.03263 0.01620 0.01227 0.00000 0.00034 173 3PY 0.00298 -0.00658 0.00996 0.00000 0.00179 174 3PZ -0.00001 0.00000 0.00001 0.02552 0.00000 175 4XX -0.00422 0.00228 0.00147 0.00000 0.00001 176 4YY 0.00127 -0.00071 -0.00042 0.00000 0.00001 177 4ZZ 0.00109 -0.00056 -0.00039 0.00000 0.00001 178 4XY 0.00111 -0.00094 0.00045 0.00000 0.00007 179 4XZ 0.00000 0.00000 0.00000 0.00099 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 181 13 H 1S -0.01055 0.00314 0.00014 0.00000 -0.00109 182 2S -0.01820 0.00895 -0.00191 0.00000 -0.00228 183 14 H 1S -0.03428 -0.00414 0.02774 0.00000 0.00922 184 2S -0.00446 0.01492 0.00540 0.00000 0.00398 185 15 H 1S -0.03543 0.02352 0.00637 0.00000 -0.00067 186 2S -0.02375 -0.00175 -0.00181 0.00000 -0.00063 187 16 H 1S -0.00116 -0.00707 0.00011 0.00000 -0.00084 188 2S -0.00823 -0.00391 -0.00469 0.00000 -0.00134 86 87 88 89 90 86 4YY 0.00210 87 4ZZ -0.00030 0.00163 88 4XY -0.00019 0.00030 0.00640 89 4XZ 0.00000 0.00000 0.00000 0.00121 90 4YZ 0.00000 0.00000 0.00000 -0.00012 0.00336 91 7 N 1S 0.00102 0.00216 0.00971 0.00000 0.00000 92 2S -0.00166 -0.00437 -0.02065 0.00000 0.00000 93 2PX -0.00359 0.00843 0.02772 0.00000 0.00000 94 2PY -0.01322 -0.00398 -0.01086 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.02251 -0.02335 96 3S -0.00049 -0.00374 -0.04528 0.00000 0.00000 97 3PX -0.00170 0.00414 0.02010 0.00000 0.00000 98 3PY -0.00687 -0.00295 -0.00966 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.01772 -0.01970 100 4XX -0.00062 -0.00030 0.00062 0.00000 0.00000 101 4YY 0.00041 -0.00012 0.00067 0.00000 0.00000 102 4ZZ 0.00009 0.00026 0.00073 0.00000 0.00000 103 4XY -0.00034 0.00054 0.00023 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00007 0.00006 105 4YZ 0.00000 0.00000 0.00000 -0.00026 0.00043 106 8 C 1S -0.00215 -0.00111 -0.00071 0.00000 0.00000 107 2S 0.00447 0.00138 0.00219 0.00000 0.00000 108 2PX -0.00025 0.00014 0.00037 0.00000 0.00000 109 2PY 0.00756 0.00053 0.00277 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00650 -0.00219 111 3S 0.00211 0.00048 0.00566 0.00000 0.00000 112 3PX -0.00128 -0.00140 -0.00142 0.00000 0.00000 113 3PY -0.00062 -0.00025 0.00114 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00219 -0.00112 115 4XX -0.00067 -0.00013 -0.00020 0.00000 0.00000 116 4YY 0.00050 0.00000 -0.00022 0.00000 0.00000 117 4ZZ -0.00021 -0.00011 0.00011 0.00000 0.00000 118 4XY -0.00062 0.00025 0.00121 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00073 0.00002 120 4YZ 0.00000 0.00000 0.00000 0.00121 -0.00145 121 9 N 1S 0.00135 -0.00014 0.00013 0.00000 0.00000 122 2S -0.00312 0.00051 -0.00024 0.00000 0.00000 123 2PX -0.00085 0.00018 0.00243 0.00000 0.00000 124 2PY -0.00196 0.00074 0.00027 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00178 0.00937 126 3S -0.00566 -0.00087 -0.00176 0.00000 0.00000 127 3PX -0.00176 -0.00005 0.00088 0.00000 0.00000 128 3PY -0.00095 -0.00009 0.00070 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00234 0.00995 130 4XX -0.00010 0.00007 0.00000 0.00000 0.00000 131 4YY 0.00042 -0.00002 0.00007 0.00000 0.00000 132 4ZZ -0.00001 0.00002 0.00002 0.00000 0.00000 133 4XY -0.00011 0.00003 -0.00006 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00047 0.00038 135 4YZ 0.00000 0.00000 0.00000 -0.00003 -0.00049 136 10 O 1S -0.01343 0.00424 -0.00076 0.00000 0.00000 137 2S 0.02432 -0.00945 0.00125 0.00000 0.00000 138 2PX -0.00221 0.00294 0.05644 0.00000 0.00000 139 2PY -0.00292 0.01615 -0.00408 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00013 0.03973 141 3S 0.02975 -0.00714 0.00026 0.00000 0.00000 142 3PX -0.00189 0.00166 0.03915 0.00000 0.00000 143 3PY -0.00126 0.00825 -0.00241 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00025 0.02826 145 4XX -0.00069 0.00057 -0.00014 0.00000 0.00000 146 4YY -0.00025 -0.00123 0.00031 0.00000 0.00000 147 4ZZ -0.00050 0.00050 -0.00009 0.00000 0.00000 148 4XY 0.00003 -0.00009 -0.00185 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00009 -0.00007 150 4YZ 0.00000 0.00000 0.00000 -0.00002 -0.00200 151 11 O 1S 0.00031 0.00013 0.00031 0.00000 0.00000 152 2S -0.00034 -0.00022 -0.00118 0.00000 0.00000 153 2PX -0.00150 -0.00071 0.00144 0.00000 0.00000 154 2PY -0.00315 -0.00052 -0.00194 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 -0.00869 0.00352 156 3S 0.00008 0.00043 -0.00162 0.00000 0.00000 157 3PX -0.00132 -0.00053 0.00110 0.00000 0.00000 158 3PY -0.00220 -0.00037 -0.00211 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 -0.00705 0.00314 160 4XX 0.00002 0.00005 -0.00003 0.00000 0.00000 161 4YY -0.00003 -0.00007 0.00001 0.00000 0.00000 162 4ZZ -0.00004 -0.00006 -0.00005 0.00000 0.00000 163 4XY -0.00004 -0.00003 0.00004 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00021 -0.00019 165 4YZ 0.00000 0.00000 0.00000 -0.00005 -0.00003 166 12 O 1S 0.00004 -0.00001 0.00014 0.00000 0.00000 167 2S -0.00010 0.00010 -0.00029 0.00000 0.00000 168 2PX -0.00023 0.00086 -0.00117 0.00000 0.00000 169 2PY -0.00071 -0.00011 -0.00095 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 -0.00287 -0.00504 171 3S -0.00012 0.00007 -0.00094 0.00000 0.00000 172 3PX -0.00016 0.00049 -0.00093 0.00000 0.00000 173 3PY -0.00044 -0.00004 -0.00062 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 -0.00261 -0.00418 175 4XX 0.00000 0.00005 0.00005 0.00000 0.00000 176 4YY 0.00001 -0.00003 0.00005 0.00000 0.00000 177 4ZZ 0.00000 -0.00002 0.00005 0.00000 0.00000 178 4XY -0.00003 -0.00001 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 180 4YZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 181 13 H 1S 0.00122 -0.00034 0.00002 0.00000 0.00000 182 2S 0.00277 -0.00026 0.00085 0.00000 0.00000 183 14 H 1S -0.00645 0.00177 0.00503 0.00000 0.00000 184 2S -0.00326 0.00175 0.01054 0.00000 0.00000 185 15 H 1S 0.00222 0.00037 0.00054 0.00000 0.00000 186 2S 0.00242 0.00009 -0.00438 0.00000 0.00000 187 16 H 1S 0.00155 -0.00001 -0.00043 0.00000 0.00000 188 2S 0.00170 -0.00005 -0.00163 0.00000 0.00000 91 92 93 94 95 91 7 N 1S 2.05999 92 2S -0.11493 0.38258 93 2PX 0.00082 0.00100 0.50543 94 2PY -0.00401 0.01036 0.00640 0.48488 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.65524 96 3S -0.24864 0.52881 -0.06062 0.00499 0.00001 97 3PX 0.01776 -0.03512 0.27715 -0.00544 -0.00001 98 3PY 0.00354 -0.00418 -0.01455 0.25491 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.50883 100 4XX -0.01883 0.00349 0.00908 0.01469 0.00000 101 4YY -0.01690 -0.00051 0.00225 -0.00863 0.00000 102 4ZZ -0.00820 -0.01815 -0.00031 0.00024 0.00000 103 4XY -0.00203 0.00447 0.01629 0.00518 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00323 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00591 106 8 C 1S 0.01376 -0.02718 -0.00411 0.07789 0.00000 107 2S -0.02625 0.05154 0.01059 -0.17320 0.00000 108 2PX 0.00814 -0.01270 0.01566 0.04051 0.00000 109 2PY -0.06008 0.12674 0.02094 -0.31530 -0.00001 110 2PZ 0.00000 0.00000 0.00000 -0.00001 0.16000 111 3S 0.01666 -0.03671 -0.00014 -0.09803 0.00000 112 3PX -0.00679 0.01492 0.01823 0.04314 0.00000 113 3PY 0.02457 -0.04865 -0.02094 0.00551 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.05751 115 4XX 0.00717 -0.01447 -0.00612 0.02403 0.00000 116 4YY -0.00991 0.02087 0.00691 -0.02112 0.00000 117 4ZZ 0.00228 -0.00454 0.00001 0.00857 0.00000 118 4XY 0.00346 -0.00703 0.01785 0.01387 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01184 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.03498 121 9 N 1S -0.00461 0.01139 -0.00427 -0.02223 0.00000 122 2S 0.01146 -0.02753 0.01040 0.05147 0.00000 123 2PX 0.01524 -0.03299 0.01363 0.05750 0.00000 124 2PY 0.01497 -0.03451 0.01192 0.06063 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05642 126 3S 0.01478 -0.03145 0.01860 0.13581 0.00000 127 3PX 0.01336 -0.02760 0.01460 0.06735 0.00000 128 3PY 0.00059 -0.00308 0.01463 0.03459 0.00001 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05107 130 4XX 0.00007 -0.00041 0.00020 0.00022 0.00000 131 4YY -0.00138 0.00243 -0.00068 -0.00783 0.00000 132 4ZZ 0.00009 -0.00007 0.00015 -0.00006 0.00000 133 4XY -0.00092 0.00173 -0.00109 -0.00518 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00579 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00446 136 10 O 1S -0.00237 0.00513 -0.00154 0.01031 0.00000 137 2S 0.00355 -0.00672 0.00597 -0.02296 0.00000 138 2PX 0.03749 -0.07694 0.07606 -0.07571 0.00000 139 2PY -0.01387 0.02650 -0.03647 0.04311 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 -0.13151 141 3S 0.01282 -0.02509 -0.01434 -0.04273 -0.00001 142 3PX 0.02509 -0.05201 0.05973 -0.06317 0.00000 143 3PY -0.00867 0.01682 -0.01521 0.03453 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10919 145 4XX -0.00085 0.00153 0.00155 0.00192 0.00000 146 4YY -0.00045 0.00066 0.00098 0.00015 0.00000 147 4ZZ -0.00079 0.00156 0.00023 0.00100 0.00000 148 4XY -0.00014 0.00038 0.00309 0.00106 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00178 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00256 151 11 O 1S -0.00221 0.00497 0.00901 -0.00672 0.00000 152 2S 0.00376 -0.00772 -0.01813 0.01990 0.00000 153 2PX 0.00412 -0.00622 0.00320 -0.00560 0.00000 154 2PY 0.03512 -0.06766 -0.04188 0.10095 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 -0.14966 156 3S 0.00879 -0.01761 -0.05113 -0.00225 0.00000 157 3PX 0.00419 -0.00726 0.00844 0.01126 0.00000 158 3PY 0.02210 -0.04291 -0.03863 0.07257 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 -0.12913 160 4XX -0.00051 0.00077 0.00308 0.00276 0.00000 161 4YY -0.00046 0.00078 0.00072 -0.00038 0.00000 162 4ZZ -0.00061 0.00121 0.00122 0.00055 0.00000 163 4XY -0.00024 0.00057 0.00183 0.00106 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00335 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00036 166 12 O 1S 0.00015 -0.00030 0.00091 -0.00036 0.00000 167 2S -0.00017 0.00039 -0.00244 0.00072 0.00000 168 2PX -0.00104 0.00325 -0.00689 0.00378 0.00000 169 2PY -0.00304 0.00647 -0.00908 0.00205 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02046 171 3S -0.00102 0.00250 -0.00249 0.00272 -0.00001 172 3PX -0.00094 0.00268 -0.00523 0.00325 0.00000 173 3PY -0.00206 0.00447 -0.00665 0.00117 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01914 175 4XX 0.00002 -0.00003 -0.00020 0.00005 0.00000 176 4YY 0.00008 -0.00020 0.00011 -0.00017 0.00000 177 4ZZ 0.00008 -0.00020 0.00006 -0.00014 0.00000 178 4XY -0.00005 0.00008 -0.00007 0.00009 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00043 180 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00017 181 13 H 1S -0.00722 0.01535 -0.00575 -0.03349 0.00000 182 2S -0.00984 0.02023 -0.00243 -0.05580 0.00000 183 14 H 1S -0.05385 0.11363 0.24880 0.14950 0.00000 184 2S 0.00383 -0.01043 0.12019 0.06490 0.00000 185 15 H 1S 0.00024 -0.00055 0.00016 -0.00012 0.00000 186 2S -0.00353 0.00725 -0.01048 0.00908 0.00000 187 16 H 1S -0.00026 0.00022 0.00021 0.00261 0.00000 188 2S -0.00141 0.00267 -0.00266 0.00064 0.00001 96 97 98 99 100 96 3S 0.88512 97 3PX -0.09256 0.16374 98 3PY -0.02723 -0.01629 0.15244 99 3PZ 0.00001 0.00000 0.00000 0.39978 100 4XX 0.00083 0.00446 0.00717 0.00000 0.00121 101 4YY -0.00660 0.00215 -0.00335 0.00000 -0.00016 102 4ZZ -0.02394 0.00147 0.00082 0.00000 -0.00012 103 4XY 0.00887 0.00722 0.00116 0.00000 0.00037 104 4XZ 0.00000 0.00000 0.00000 -0.00220 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00433 0.00000 106 8 C 1S -0.01085 -0.00527 0.03915 0.00000 0.00209 107 2S 0.01487 0.01278 -0.08010 0.00000 -0.00526 108 2PX -0.04689 0.03586 0.01941 0.00000 0.00349 109 2PY 0.13130 -0.00371 -0.15103 0.00000 -0.00605 110 2PZ 0.00000 0.00000 0.00000 0.09981 0.00000 111 3S -0.09026 0.01596 -0.04042 0.00000 -0.00389 112 3PX -0.00513 -0.00005 0.03464 0.00000 0.00291 113 3PY -0.14213 -0.01412 0.03415 0.00000 0.00085 114 3PZ 0.00000 0.00000 0.00000 0.03283 0.00000 115 4XX -0.02968 -0.00476 0.01736 0.00000 0.00065 116 4YY 0.04101 0.00295 -0.01633 0.00000 -0.00050 117 4ZZ -0.00370 -0.00004 0.00414 0.00000 0.00025 118 4XY -0.02123 0.00754 0.01067 0.00000 0.00079 119 4XZ 0.00000 0.00000 0.00000 -0.01064 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.02836 0.00000 121 9 N 1S 0.01334 0.00683 -0.01370 0.00000 -0.00020 122 2S -0.03074 -0.01291 0.03145 0.00000 0.00042 123 2PX -0.09957 -0.00095 0.04419 0.00000 0.00100 124 2PY -0.08350 0.00001 0.05314 0.00000 0.00045 125 2PZ 0.00000 0.00000 0.00000 -0.05054 0.00000 126 3S -0.10812 -0.02549 0.10593 0.00000 0.00387 127 3PX -0.08638 0.00152 0.05052 0.00000 0.00261 128 3PY -0.03382 0.00059 0.03036 0.00000 0.00075 129 3PZ 0.00000 0.00000 0.00000 -0.04340 0.00000 130 4XX 0.00179 0.00123 -0.00088 0.00000 -0.00007 131 4YY 0.00532 -0.00085 -0.00525 0.00000 -0.00021 132 4ZZ -0.00035 0.00098 -0.00008 0.00000 0.00004 133 4XY 0.00000 -0.00103 -0.00155 0.00000 -0.00014 134 4XZ 0.00000 0.00000 0.00000 0.00373 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00323 0.00000 136 10 O 1S 0.00048 0.00528 0.00801 0.00000 -0.00007 137 2S -0.00445 -0.00477 -0.01478 0.00000 0.00027 138 2PX -0.30599 0.09234 -0.08832 0.00000 0.00175 139 2PY 0.10291 -0.05443 -0.00762 0.00000 0.00331 140 2PZ -0.00001 0.00001 0.00000 -0.13436 0.00000 141 3S -0.00996 -0.02425 -0.03079 -0.00001 0.00006 142 3PX -0.20871 0.06681 -0.06528 0.00000 0.00149 143 3PY 0.05793 -0.02752 0.00238 0.00000 0.00219 144 3PZ -0.00001 0.00001 0.00000 -0.10568 0.00000 145 4XX 0.00354 0.00038 0.00052 0.00000 0.00003 146 4YY -0.00444 0.00290 0.00202 0.00000 -0.00003 147 4ZZ 0.00326 -0.00023 -0.00010 0.00000 -0.00002 148 4XY 0.00922 -0.00030 0.00231 0.00000 0.00007 149 4XZ 0.00000 0.00000 0.00000 0.00148 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00405 0.00000 151 11 O 1S -0.00158 0.00871 0.00250 0.00000 -0.00027 152 2S 0.00100 -0.01322 -0.00119 0.00000 0.00081 153 2PX -0.07904 -0.04046 0.03337 0.00000 0.00230 154 2PY -0.30784 -0.02803 0.13422 0.00000 0.00646 155 2PZ -0.00001 0.00000 0.00000 -0.15247 0.00000 156 3S 0.00239 -0.03978 -0.01504 0.00000 -0.00065 157 3PX -0.06207 -0.01919 0.02966 0.00000 0.00210 158 3PY -0.19638 -0.02728 0.09166 0.00000 0.00418 159 3PZ -0.00001 0.00000 0.00000 -0.12393 0.00000 160 4XX 0.00584 0.00403 -0.00093 0.00000 -0.00006 161 4YY -0.00672 -0.00023 0.00280 0.00000 0.00021 162 4ZZ 0.00221 0.00010 0.00052 0.00000 0.00004 163 4XY 0.00886 0.00028 -0.00195 0.00000 -0.00010 164 4XZ 0.00000 0.00000 0.00000 0.00469 0.00000 165 4YZ 0.00000 0.00000 0.00000 -0.00074 0.00000 166 12 O 1S -0.00142 0.00070 -0.00059 0.00000 0.00008 167 2S 0.00222 -0.00193 0.00054 0.00000 -0.00010 168 2PX 0.00351 -0.00782 0.00092 0.00000 -0.00046 169 2PY 0.02622 -0.01217 0.00768 0.00000 -0.00142 170 2PZ 0.00000 0.00000 0.00000 -0.01796 0.00000 171 3S 0.00410 -0.00023 0.00325 -0.00001 -0.00051 172 3PX 0.00282 -0.00493 0.00167 0.00000 -0.00039 173 3PY 0.01840 -0.00807 0.00465 0.00000 -0.00112 174 3PZ 0.00000 0.00000 0.00000 -0.01651 0.00000 175 4XX -0.00017 -0.00039 -0.00030 0.00000 0.00003 176 4YY -0.00018 0.00004 -0.00004 0.00000 0.00002 177 4ZZ -0.00031 0.00008 -0.00005 0.00000 0.00003 178 4XY 0.00072 -0.00041 0.00043 0.00000 -0.00004 179 4XZ 0.00000 0.00000 0.00000 -0.00041 0.00000 180 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00000 181 13 H 1S 0.04197 -0.00618 -0.02861 0.00000 -0.00060 182 2S 0.05361 0.00078 -0.04320 0.00000 -0.00165 183 14 H 1S 0.12633 0.12155 0.06538 0.00000 0.01039 184 2S -0.05525 0.06268 0.02834 0.00000 0.00560 185 15 H 1S -0.00231 0.00151 -0.00684 0.00000 0.00006 186 2S 0.02648 -0.00894 0.00301 0.00000 -0.00039 187 16 H 1S 0.00230 -0.00311 0.00622 0.00000 -0.00008 188 2S 0.00884 -0.00309 0.00201 0.00001 -0.00027 101 102 103 104 105 101 4YY 0.00095 102 4ZZ 0.00012 0.00101 103 4XY -0.00031 -0.00024 0.00111 104 4XZ 0.00000 0.00000 0.00000 0.00025 105 4YZ 0.00000 0.00000 0.00000 -0.00018 0.00043 106 8 C 1S -0.00702 0.00194 0.00187 0.00000 0.00000 107 2S 0.01244 -0.00372 -0.00387 0.00000 0.00000 108 2PX -0.00015 0.00189 -0.00936 0.00000 0.00000 109 2PY 0.00424 -0.00570 -0.00211 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00252 -0.01034 111 3S 0.00614 0.00167 -0.00399 0.00000 0.00000 112 3PX -0.00070 -0.00072 0.00080 0.00000 0.00000 113 3PY 0.00310 0.00232 -0.00377 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00153 -0.00486 115 4XX 0.00012 0.00063 -0.00021 0.00000 0.00000 116 4YY -0.00039 -0.00093 0.00068 0.00000 0.00000 117 4ZZ -0.00071 0.00030 0.00022 0.00000 0.00000 118 4XY 0.00015 0.00025 0.00091 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00019 -0.00004 120 4YZ 0.00000 0.00000 0.00000 -0.00023 0.00001 121 9 N 1S -0.00099 0.00010 -0.00106 0.00000 0.00000 122 2S 0.00143 -0.00002 0.00222 0.00000 0.00000 123 2PX 0.00478 0.00075 0.00502 0.00000 0.00000 124 2PY 0.00386 0.00000 0.00406 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00007 -0.00577 126 3S 0.00375 0.00000 0.00185 0.00000 0.00000 127 3PX 0.00213 0.00081 0.00268 0.00000 0.00000 128 3PY 0.00263 -0.00082 0.00251 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00034 -0.00382 130 4XX 0.00010 0.00000 -0.00006 0.00000 0.00000 131 4YY -0.00003 -0.00013 -0.00004 0.00000 0.00000 132 4ZZ -0.00014 0.00009 -0.00004 0.00000 0.00000 133 4XY 0.00032 -0.00008 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00021 -0.00031 135 4YZ 0.00000 0.00000 0.00000 -0.00010 -0.00013 136 10 O 1S -0.00103 -0.00020 0.00070 0.00000 0.00000 137 2S 0.00218 0.00065 -0.00102 0.00000 0.00000 138 2PX 0.00982 0.00244 -0.00355 0.00000 0.00000 139 2PY -0.00992 -0.00159 0.00807 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 -0.00471 0.00752 141 3S -0.00009 0.00129 0.00013 0.00000 0.00000 142 3PX 0.00663 0.00153 -0.00228 0.00000 0.00000 143 3PY -0.00527 -0.00088 0.00446 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 -0.00236 0.00470 145 4XX -0.00017 -0.00006 0.00024 0.00000 0.00000 146 4YY 0.00063 -0.00003 -0.00059 0.00000 0.00000 147 4ZZ -0.00013 -0.00007 0.00018 0.00000 0.00000 148 4XY -0.00047 -0.00001 0.00033 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00003 150 4YZ 0.00000 0.00000 0.00000 0.00043 -0.00050 151 11 O 1S -0.00071 -0.00011 0.00089 0.00000 0.00000 152 2S 0.00150 0.00040 -0.00138 0.00000 0.00000 153 2PX -0.00183 0.00033 0.00552 0.00000 0.00000 154 2PY 0.00767 0.00352 -0.01120 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00339 -0.00711 156 3S 0.00025 0.00079 -0.00002 0.00000 0.00000 157 3PX -0.00057 0.00042 0.00279 0.00000 0.00000 158 3PY 0.00449 0.00222 -0.00678 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00217 -0.00394 160 4XX 0.00012 -0.00007 -0.00008 0.00000 0.00000 161 4YY 0.00020 0.00000 -0.00029 0.00000 0.00000 162 4ZZ -0.00015 -0.00005 0.00019 0.00000 0.00000 163 4XY -0.00052 -0.00003 0.00068 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 -0.00021 0.00054 165 4YZ 0.00000 0.00000 0.00000 0.00010 -0.00028 166 12 O 1S -0.00001 -0.00001 0.00004 0.00000 0.00000 167 2S 0.00000 0.00003 -0.00009 0.00000 0.00000 168 2PX 0.00037 0.00035 -0.00017 0.00000 0.00000 169 2PY 0.00028 -0.00019 -0.00041 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 -0.00244 0.00135 171 3S 0.00036 0.00013 -0.00017 0.00000 0.00000 172 3PX 0.00030 0.00022 -0.00012 0.00000 0.00000 173 3PY 0.00025 -0.00010 -0.00031 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 -0.00201 0.00113 175 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 176 4YY -0.00002 -0.00001 0.00001 0.00000 0.00000 177 4ZZ -0.00002 -0.00001 0.00000 0.00000 0.00000 178 4XY 0.00001 -0.00001 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00004 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S -0.00132 -0.00035 -0.00145 0.00000 0.00000 182 2S -0.00083 -0.00077 -0.00043 0.00000 0.00000 183 14 H 1S -0.00181 -0.00540 0.01146 0.00000 0.00000 184 2S -0.00048 0.00003 0.00511 0.00000 0.00000 185 15 H 1S 0.00010 -0.00001 0.00012 0.00000 0.00000 186 2S -0.00072 -0.00031 0.00042 0.00000 0.00000 187 16 H 1S -0.00012 -0.00016 0.00023 0.00000 0.00000 188 2S -0.00030 -0.00022 0.00019 0.00000 0.00000 106 107 108 109 110 106 8 C 1S 2.04914 107 2S -0.07112 0.36767 108 2PX -0.01345 0.02555 0.41285 109 2PY 0.00393 -0.00697 -0.02973 0.38820 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.32764 111 3S -0.06589 0.13681 0.02093 0.00852 0.00000 112 3PX 0.02771 -0.04006 -0.01320 0.02237 0.00000 113 3PY -0.01435 0.02097 0.02839 0.03196 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.15381 115 4XX -0.01471 -0.00483 -0.00293 -0.01472 0.00000 116 4YY -0.01383 -0.00747 -0.00915 0.02021 0.00000 117 4ZZ -0.00822 -0.02340 -0.00413 0.00203 0.00000 118 4XY 0.00153 -0.00412 -0.02106 -0.00352 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00646 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00318 121 9 N 1S 0.01356 -0.02484 0.05304 0.03098 0.00000 122 2S -0.02486 0.04670 -0.11249 -0.07039 0.00000 123 2PX -0.06154 0.13871 -0.22678 -0.13609 0.00000 124 2PY -0.03873 0.08401 -0.15098 -0.07597 -0.00001 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.14284 126 3S -0.02972 0.03887 -0.14185 -0.06356 0.00000 127 3PX -0.02830 0.06350 -0.10366 -0.08503 0.00000 128 3PY -0.02507 0.04307 -0.09294 -0.02599 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.09189 130 4XX -0.00454 0.00790 0.00479 -0.00749 0.00000 131 4YY 0.00041 -0.00180 -0.00098 0.00730 0.00000 132 4ZZ 0.00240 -0.00385 0.00462 0.00137 0.00000 133 4XY -0.00429 0.00856 -0.00671 0.00132 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.01017 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00368 136 10 O 1S 0.00046 -0.00172 0.00088 -0.00472 0.00000 137 2S -0.00401 0.00755 -0.00135 0.00974 0.00000 138 2PX -0.01339 0.03138 -0.00545 0.05313 0.00000 139 2PY 0.00780 -0.02421 0.00582 -0.04116 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01496 141 3S 0.01390 -0.01377 -0.00690 0.02528 0.00000 142 3PX -0.00919 0.02345 -0.00775 0.04557 0.00000 143 3PY 0.00166 -0.01074 0.00626 -0.03162 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00574 145 4XX -0.00106 0.00062 0.00049 -0.00194 0.00000 146 4YY -0.00118 0.00172 -0.00030 0.00104 0.00000 147 4ZZ -0.00098 0.00069 0.00031 -0.00117 0.00000 148 4XY 0.00039 -0.00107 -0.00001 -0.00221 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00032 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00123 151 11 O 1S 0.01330 -0.01490 -0.04206 0.02188 0.00000 152 2S -0.02393 0.02744 0.09075 -0.04742 0.00000 153 2PX 0.09721 -0.22022 -0.27297 0.21310 0.00001 154 2PY -0.05044 0.11456 0.21740 0.01665 0.00000 155 2PZ 0.00000 0.00000 0.00001 -0.00001 0.29192 156 3S -0.01467 -0.03429 0.01349 -0.00433 0.00000 157 3PX 0.05617 -0.11607 -0.13846 0.11085 0.00000 158 3PY -0.02900 0.06009 0.11482 0.01283 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.17442 160 4XX -0.00633 0.01557 0.01125 -0.01694 0.00000 161 4YY 0.00152 -0.00018 0.00440 0.00836 0.00000 162 4ZZ 0.00417 -0.00534 -0.00613 0.00314 0.00000 163 4XY 0.00655 -0.01333 -0.01662 0.00011 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01985 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.01020 166 12 O 1S 0.00015 -0.00045 0.00071 0.00028 0.00000 167 2S -0.00014 0.00065 -0.00173 -0.00022 0.00000 168 2PX -0.00184 0.00524 -0.00833 -0.00407 0.00000 169 2PY 0.00272 -0.00565 0.01083 0.00751 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02295 171 3S -0.00196 0.00408 -0.00176 -0.00355 0.00000 172 3PX -0.00139 0.00390 -0.00606 -0.00337 0.00000 173 3PY 0.00237 -0.00478 0.00763 0.00547 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01986 175 4XX 0.00015 -0.00013 -0.00033 0.00003 0.00000 176 4YY 0.00010 -0.00024 0.00021 0.00027 0.00000 177 4ZZ 0.00002 -0.00012 0.00016 0.00018 0.00000 178 4XY 0.00011 -0.00016 0.00009 0.00019 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00036 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 181 13 H 1S 0.01123 -0.02826 0.03638 0.03433 0.00000 182 2S 0.00876 -0.02232 0.01684 0.04460 0.00000 183 14 H 1S 0.01262 -0.03110 -0.00244 -0.04888 0.00000 184 2S 0.01052 -0.02371 -0.02257 -0.02853 0.00000 185 15 H 1S 0.00091 -0.00231 0.00268 0.00036 0.00000 186 2S 0.00261 -0.00655 0.00421 -0.00515 0.00000 187 16 H 1S 0.00036 -0.00076 0.00017 -0.00159 0.00000 188 2S 0.00298 -0.00529 0.00178 0.00184 0.00000 111 112 113 114 115 111 3S 0.09071 112 3PX -0.02453 0.03434 113 3PY 0.01637 0.03023 0.08517 114 3PZ 0.00000 0.00000 0.00000 0.07487 115 4XX -0.00427 0.00616 0.01387 0.00000 0.00469 116 4YY -0.00358 -0.00347 -0.01511 0.00000 -0.00397 117 4ZZ -0.00638 0.00242 -0.00130 0.00000 0.00008 118 4XY -0.00096 0.00881 0.00909 0.00000 0.00209 119 4XZ 0.00000 0.00000 0.00000 0.00560 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00244 0.00000 121 9 N 1S 0.01129 -0.01921 -0.01054 0.00000 -0.00670 122 2S -0.02627 0.03858 0.02153 0.00000 0.01460 123 2PX 0.05030 0.01194 0.02725 0.00000 0.00799 124 2PY 0.03422 -0.02238 0.02493 0.00000 0.01958 125 2PZ 0.00000 0.00000 0.00000 0.03818 0.00000 126 3S -0.04920 0.09494 0.10487 0.00000 0.03472 127 3PX 0.02125 0.01671 0.03646 0.00000 0.00924 128 3PY 0.00816 -0.00074 0.02080 0.00000 0.01220 129 3PZ 0.00000 0.00000 0.00000 0.02053 0.00000 130 4XX 0.00407 -0.00382 -0.00360 0.00000 -0.00033 131 4YY -0.00286 0.00192 -0.00086 0.00000 -0.00078 132 4ZZ 0.00115 -0.00191 -0.00094 0.00000 -0.00061 133 4XY 0.00432 -0.00074 0.00143 0.00000 -0.00003 134 4XZ 0.00000 0.00000 0.00000 0.00513 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00142 0.00000 136 10 O 1S 0.00231 0.00004 0.00275 0.00000 0.00051 137 2S -0.00109 -0.00177 -0.00776 0.00000 -0.00108 138 2PX 0.06285 -0.03375 0.00370 0.00000 -0.00372 139 2PY -0.05607 -0.01040 -0.01706 0.00000 0.00159 140 2PZ 0.00000 0.00000 0.00000 -0.01480 0.00000 141 3S -0.02128 -0.00058 -0.00587 0.00000 -0.00080 142 3PX 0.04461 -0.02205 0.00271 0.00000 -0.00306 143 3PY -0.02870 -0.00574 -0.00961 0.00000 0.00127 144 3PZ 0.00000 0.00000 0.00000 -0.00732 0.00000 145 4XX -0.00034 -0.00049 -0.00068 0.00000 -0.00002 146 4YY 0.00369 0.00089 0.00088 0.00000 -0.00003 147 4ZZ -0.00024 -0.00061 -0.00072 0.00000 -0.00007 148 4XY -0.00244 0.00144 -0.00064 0.00000 0.00003 149 4XZ 0.00000 0.00000 0.00000 0.00008 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00112 0.00000 151 11 O 1S 0.02137 -0.00159 0.00046 0.00000 -0.00900 152 2S -0.06311 -0.01613 0.00984 0.00000 0.01576 153 2PX -0.11178 0.09557 0.09733 0.00000 0.02336 154 2PY 0.06386 0.08601 0.22699 0.00000 0.03457 155 2PZ 0.00000 0.00000 0.00000 0.16288 0.00000 156 3S -0.10240 -0.01423 0.01076 0.00000 0.02028 157 3PX -0.06172 0.05893 0.06576 0.00000 0.01548 158 3PY 0.03476 0.05916 0.14819 0.00000 0.02344 159 3PZ 0.00000 0.00000 0.00000 0.10053 0.00000 160 4XX 0.00785 -0.00562 -0.00729 0.00000 -0.00153 161 4YY 0.00171 0.00457 0.00754 0.00000 0.00063 162 4ZZ -0.00123 0.00153 -0.00060 0.00000 -0.00020 163 4XY -0.00617 -0.00099 -0.00754 0.00000 -0.00070 164 4XZ 0.00000 0.00000 0.00000 -0.01037 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00535 0.00000 166 12 O 1S -0.00086 -0.00027 0.00050 0.00000 -0.00007 167 2S 0.00075 0.00111 -0.00069 0.00000 0.00032 168 2PX 0.00465 0.00088 0.00398 0.00000 0.00003 169 2PY -0.02010 0.00845 0.00961 0.00000 0.00065 170 2PZ 0.00000 0.00000 0.00000 -0.01134 0.00000 171 3S 0.00651 -0.00126 -0.00268 0.00000 -0.00027 172 3PX 0.00435 0.00016 0.00192 0.00000 -0.00005 173 3PY -0.01368 0.00485 0.00561 0.00000 0.00036 174 3PZ 0.00000 0.00000 0.00000 -0.00972 0.00000 175 4XX -0.00032 0.00016 0.00029 0.00000 0.00003 176 4YY -0.00043 0.00014 0.00014 0.00000 0.00004 177 4ZZ -0.00019 0.00006 0.00005 0.00000 0.00004 178 4XY -0.00074 0.00042 0.00053 0.00000 0.00003 179 4XZ 0.00000 0.00000 0.00000 -0.00023 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 181 13 H 1S -0.02871 0.02585 -0.00651 0.00000 -0.00697 182 2S -0.01604 -0.00109 -0.02460 0.00000 -0.00892 183 14 H 1S -0.04310 0.02630 -0.02471 0.00000 0.00040 184 2S -0.01801 0.01604 0.00829 0.00000 0.00532 185 15 H 1S -0.00731 0.00106 -0.00195 0.00000 -0.00046 186 2S -0.01449 0.00420 -0.00243 0.00000 -0.00001 187 16 H 1S -0.00438 0.00206 0.00786 0.00000 0.00040 188 2S -0.00583 0.00239 0.00229 0.00000 -0.00039 116 117 118 119 120 116 4YY 0.00505 117 4ZZ 0.00072 0.00175 118 4XY -0.00162 0.00060 0.00476 119 4XZ 0.00000 0.00000 0.00000 0.00328 120 4YZ 0.00000 0.00000 0.00000 -0.00091 0.00238 121 9 N 1S 0.00391 0.00232 -0.00885 0.00000 0.00000 122 2S -0.00758 -0.00447 0.01869 0.00000 0.00000 123 2PX -0.00899 -0.00660 0.02505 0.00000 0.00000 124 2PY -0.02076 -0.00498 0.00358 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.03350 -0.01156 126 3S -0.02347 -0.00501 0.03679 0.00000 0.00000 127 3PX -0.01022 -0.00305 0.01587 0.00000 0.00000 128 3PY -0.01084 -0.00292 0.00490 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.02735 -0.00851 130 4XX -0.00016 -0.00049 -0.00106 0.00000 0.00000 131 4YY 0.00117 0.00007 0.00026 0.00000 0.00000 132 4ZZ 0.00027 0.00033 -0.00076 0.00000 0.00000 133 4XY -0.00006 -0.00044 0.00037 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00033 0.00002 135 4YZ 0.00000 0.00000 0.00000 -0.00014 0.00008 136 10 O 1S 0.00015 0.00013 0.00014 0.00000 0.00000 137 2S 0.00061 -0.00019 -0.00061 0.00000 0.00000 138 2PX 0.00119 0.00011 0.00327 0.00000 0.00000 139 2PY -0.00214 -0.00047 0.00056 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 -0.00064 -0.01008 141 3S 0.00027 0.00074 -0.00042 0.00000 0.00000 142 3PX 0.00151 0.00005 0.00241 0.00000 0.00000 143 3PY -0.00173 -0.00038 0.00058 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 -0.00048 -0.00806 145 4XX 0.00000 -0.00008 0.00001 0.00000 0.00000 146 4YY 0.00013 0.00002 -0.00006 0.00000 0.00000 147 4ZZ 0.00005 -0.00007 -0.00005 0.00000 0.00000 148 4XY 0.00005 0.00000 0.00003 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00011 150 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00029 151 11 O 1S 0.00281 0.00453 0.01006 0.00000 0.00000 152 2S -0.00707 -0.00989 -0.01937 0.00000 0.00000 153 2PX -0.00258 0.01321 0.02749 0.00000 0.00000 154 2PY -0.04548 -0.00702 0.02342 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.03745 -0.02098 156 3S -0.00472 -0.00727 -0.02072 0.00000 0.00000 157 3PX -0.00412 0.00664 0.01673 0.00000 0.00000 158 3PY -0.02940 -0.00353 0.01683 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.02642 -0.01502 160 4XX 0.00022 -0.00084 -0.00108 0.00000 0.00000 161 4YY -0.00085 0.00017 0.00123 0.00000 0.00000 162 4ZZ 0.00042 0.00047 0.00060 0.00000 0.00000 163 4XY 0.00163 0.00085 -0.00006 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 -0.00166 0.00100 165 4YZ 0.00000 0.00000 0.00000 0.00091 -0.00038 166 12 O 1S 0.00001 0.00000 -0.00005 0.00000 0.00000 167 2S -0.00016 0.00002 0.00009 0.00000 0.00000 168 2PX -0.00034 0.00014 0.00038 0.00000 0.00000 169 2PY -0.00001 0.00012 -0.00151 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00115 -0.00151 171 3S 0.00021 -0.00012 0.00022 0.00000 0.00000 172 3PX -0.00016 0.00007 0.00033 0.00000 0.00000 173 3PY 0.00011 0.00010 -0.00123 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00111 -0.00132 175 4XX -0.00003 0.00002 0.00000 0.00000 0.00000 176 4YY -0.00002 0.00000 -0.00001 0.00000 0.00000 177 4ZZ -0.00003 -0.00001 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00001 -0.00003 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00005 180 4YZ 0.00000 0.00000 0.00000 -0.00003 -0.00002 181 13 H 1S 0.01025 0.00116 0.00425 0.00000 0.00000 182 2S 0.01069 0.00112 -0.00382 0.00000 0.00000 183 14 H 1S 0.00326 0.00119 0.01161 0.00000 0.00000 184 2S -0.00351 0.00128 0.00970 0.00000 0.00000 185 15 H 1S 0.00007 0.00000 0.00006 0.00000 0.00000 186 2S -0.00001 0.00005 -0.00029 0.00000 0.00000 187 16 H 1S 0.00006 0.00007 0.00019 0.00000 0.00000 188 2S 0.00064 0.00023 0.00016 0.00000 0.00000 121 122 123 124 125 121 9 N 1S 2.05880 122 2S -0.11088 0.37185 123 2PX -0.00636 0.01501 0.47709 124 2PY 0.00318 -0.00687 0.00442 0.50038 125 2PZ 0.00000 0.00001 0.00000 -0.00001 0.67943 126 3S -0.24538 0.51497 0.04636 0.02508 0.00000 127 3PX 0.00514 -0.00675 0.26308 0.02510 0.00001 128 3PY -0.01763 0.03312 0.01045 0.24523 -0.00002 129 3PZ 0.00000 0.00001 0.00000 -0.00001 0.52301 130 4XX -0.01576 -0.00288 -0.00482 0.00960 0.00000 131 4YY -0.02027 0.00657 0.00291 -0.02114 0.00000 132 4ZZ -0.00746 -0.01931 0.00099 0.00052 0.00000 133 4XY 0.00077 -0.00148 0.01195 0.00223 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00050 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00472 136 10 O 1S -0.00043 0.00177 0.00088 0.00127 0.00000 137 2S 0.00062 -0.00293 -0.00261 -0.00217 0.00000 138 2PX 0.00324 -0.00729 -0.00342 -0.00569 0.00000 139 2PY -0.00053 0.00343 0.00654 -0.00092 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.08044 141 3S 0.00567 -0.01512 -0.00052 -0.01259 0.00000 142 3PX 0.00324 -0.00676 -0.00245 -0.00450 0.00000 143 3PY -0.00097 0.00388 0.00487 0.00317 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.06534 145 4XX -0.00016 0.00056 0.00012 0.00066 0.00000 146 4YY -0.00047 0.00091 -0.00061 0.00035 0.00000 147 4ZZ -0.00006 0.00029 0.00003 0.00027 0.00000 148 4XY -0.00018 0.00043 0.00036 0.00037 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00009 150 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00150 151 11 O 1S -0.00247 0.00556 0.01066 -0.00267 0.00000 152 2S 0.00507 -0.01112 -0.02486 0.00182 0.00000 153 2PX -0.02924 0.06038 0.09175 0.02555 0.00000 154 2PY -0.02633 0.04880 0.05622 0.01505 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00001 -0.13906 156 3S 0.00705 -0.01340 -0.03140 0.03679 0.00000 157 3PX -0.01765 0.03638 0.06532 0.00667 0.00000 158 3PY -0.01863 0.03528 0.04979 0.01702 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 -0.11546 160 4XX -0.00001 -0.00041 0.00062 0.00026 0.00000 161 4YY -0.00054 0.00081 0.00066 -0.00442 0.00000 162 4ZZ -0.00033 0.00072 0.00094 -0.00097 0.00000 163 4XY 0.00007 0.00015 0.00036 0.00143 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00136 165 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00267 166 12 O 1S -0.00021 0.00047 -0.00157 0.00015 0.00000 167 2S -0.00025 0.00073 0.00151 0.00143 0.00000 168 2PX 0.00428 -0.00525 0.01565 -0.00405 0.00000 169 2PY -0.00524 0.01586 -0.02219 0.00490 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00140 171 3S 0.00390 -0.00772 0.01567 -0.00779 0.00000 172 3PX 0.00361 -0.00538 0.01392 -0.00420 0.00000 173 3PY -0.00400 0.01143 -0.01824 0.00446 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00032 175 4XX 0.00001 0.00024 -0.00035 0.00052 0.00000 176 4YY -0.00038 0.00066 -0.00107 0.00062 0.00000 177 4ZZ -0.00031 0.00050 -0.00085 0.00060 0.00000 178 4XY -0.00011 0.00049 -0.00043 0.00035 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00082 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00059 181 13 H 1S -0.05601 0.11558 0.01756 -0.28714 -0.00002 182 2S -0.00181 -0.00012 -0.00929 -0.13738 -0.00001 183 14 H 1S -0.00777 0.01727 0.02563 0.02462 0.00000 184 2S -0.00902 0.01950 0.03779 0.02972 0.00000 185 15 H 1S 0.00269 -0.00692 0.00963 -0.00814 0.00000 186 2S 0.00123 -0.00370 0.00896 -0.00980 0.00001 187 16 H 1S 0.00387 -0.00571 0.01243 -0.00226 0.00000 188 2S 0.00344 -0.00703 0.01130 -0.01531 0.00001 126 127 128 129 130 126 3S 0.83148 127 3PX 0.02149 0.15989 128 3PY 0.07993 0.01542 0.12887 129 3PZ 0.00000 0.00000 -0.00002 0.40917 130 4XX -0.00912 -0.00290 0.00313 0.00000 0.00121 131 4YY 0.00819 0.00001 -0.00906 0.00000 -0.00061 132 4ZZ -0.02629 0.00159 -0.00182 0.00000 0.00025 133 4XY -0.00171 0.00632 0.00093 0.00000 0.00005 134 4XZ 0.00000 0.00000 0.00000 0.00035 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00262 0.00000 136 10 O 1S -0.00401 0.00366 -0.00126 0.00000 0.00016 137 2S 0.00780 -0.01019 0.00271 0.00000 -0.00020 138 2PX -0.01943 -0.02373 0.00813 0.00000 0.00037 139 2PY -0.00692 0.01024 -0.00786 0.00000 0.00077 140 2PZ 0.00000 0.00000 -0.00001 0.08710 0.00000 141 3S -0.00568 -0.00675 -0.00321 0.00000 -0.00192 142 3PX -0.01724 -0.01596 0.00485 0.00000 0.00032 143 3PY 0.00034 0.00640 -0.00269 0.00000 0.00088 144 3PZ 0.00000 0.00000 -0.00001 0.06936 0.00000 145 4XX -0.00013 0.00018 0.00004 0.00000 0.00013 146 4YY 0.00197 -0.00070 0.00075 0.00000 0.00003 147 4ZZ -0.00057 -0.00004 -0.00009 0.00000 0.00010 148 4XY 0.00004 0.00128 -0.00045 0.00000 0.00003 149 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 150 4YZ 0.00000 0.00000 0.00000 -0.00219 0.00000 151 11 O 1S 0.00099 0.00223 -0.00813 0.00000 -0.00133 152 2S -0.00351 -0.00401 0.01220 0.00000 0.00233 153 2PX 0.22243 0.07247 0.05081 0.00000 -0.01699 154 2PY 0.27645 0.09431 0.02504 0.00000 -0.00597 155 2PZ 0.00000 0.00000 0.00000 -0.13969 0.00000 156 3S 0.00176 -0.00785 0.03542 0.00000 -0.00028 157 3PX 0.13959 0.05199 0.02622 0.00000 -0.00977 158 3PY 0.18835 0.06865 0.02109 0.00000 -0.00465 159 3PZ 0.00000 0.00000 0.00000 -0.11039 0.00000 160 4XX -0.01016 -0.00142 -0.00208 0.00000 0.00110 161 4YY 0.00888 0.00212 -0.00134 0.00000 -0.00051 162 4ZZ 0.00143 0.00030 -0.00027 0.00000 -0.00024 163 4XY -0.00519 -0.00165 0.00068 0.00000 -0.00014 164 4XZ 0.00000 0.00000 0.00000 0.00273 0.00000 165 4YZ 0.00000 0.00000 0.00000 -0.00299 0.00000 166 12 O 1S -0.00079 0.00030 -0.00011 0.00000 -0.00003 167 2S 0.00005 0.00037 0.00049 0.00000 0.00014 168 2PX -0.05001 0.03042 -0.01194 0.00000 0.00171 169 2PY 0.00145 0.00480 0.00051 0.00000 -0.00211 170 2PZ -0.00001 0.00000 0.00000 -0.00182 0.00000 171 3S 0.00220 -0.00014 -0.00212 0.00000 -0.00029 172 3PX -0.02866 0.01833 -0.00736 0.00000 0.00095 173 3PY 0.00457 -0.00027 0.00153 0.00000 -0.00156 174 3PZ -0.00001 0.00000 0.00000 -0.00376 0.00000 175 4XX -0.00295 0.00155 -0.00045 0.00000 0.00008 176 4YY 0.00125 -0.00062 0.00049 0.00000 -0.00001 177 4ZZ 0.00141 -0.00074 0.00050 0.00000 0.00000 178 4XY -0.00121 0.00096 -0.00005 0.00000 -0.00004 179 4XZ 0.00000 0.00000 0.00000 0.00084 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00052 0.00000 181 13 H 1S 0.14358 -0.00878 -0.12753 -0.00001 -0.00710 182 2S -0.02667 -0.01841 -0.06574 0.00000 -0.00296 183 14 H 1S 0.04504 0.02559 0.02245 0.00000 0.00003 184 2S 0.04860 0.03064 0.02132 0.00000 -0.00090 185 15 H 1S -0.00544 0.00593 -0.00406 0.00000 -0.00085 186 2S 0.00023 0.00607 -0.00437 0.00001 -0.00129 187 16 H 1S -0.03676 0.01977 -0.00609 0.00000 -0.00028 188 2S -0.01739 0.01033 -0.00768 0.00001 -0.00097 131 132 133 134 135 131 4YY 0.00157 132 4ZZ -0.00031 0.00117 133 4XY -0.00017 0.00016 0.00069 134 4XZ 0.00000 0.00000 0.00000 0.00072 135 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00022 136 10 O 1S -0.00014 0.00015 0.00014 0.00000 0.00000 137 2S 0.00032 -0.00036 -0.00030 0.00000 0.00000 138 2PX 0.00043 0.00032 0.00054 0.00000 0.00000 139 2PY -0.00131 0.00044 0.00046 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00307 -0.00364 141 3S 0.00184 -0.00008 -0.00117 0.00000 0.00000 142 3PX 0.00021 0.00034 0.00080 0.00000 0.00000 143 3PY -0.00137 0.00028 0.00048 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00271 -0.00292 145 4XX -0.00012 0.00002 0.00006 0.00000 0.00000 146 4YY -0.00001 -0.00006 0.00003 0.00000 0.00000 147 4ZZ -0.00006 0.00001 0.00003 0.00000 0.00000 148 4XY -0.00003 -0.00001 -0.00001 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 150 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00012 151 11 O 1S 0.00012 -0.00011 0.00007 0.00000 0.00000 152 2S 0.00005 0.00030 -0.00014 0.00000 0.00000 153 2PX 0.00537 -0.00217 0.00221 0.00000 0.00000 154 2PY -0.00340 -0.00282 0.00201 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00823 0.00186 156 3S 0.00049 0.00061 -0.00001 0.00000 0.00000 157 3PX 0.00303 -0.00129 0.00151 0.00000 0.00000 158 3PY -0.00214 -0.00191 0.00154 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00479 0.00091 160 4XX -0.00035 0.00000 -0.00002 0.00000 0.00000 161 4YY 0.00016 -0.00007 0.00005 0.00000 0.00000 162 4ZZ 0.00011 -0.00001 -0.00002 0.00000 0.00000 163 4XY 0.00014 0.00007 -0.00011 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 -0.00059 -0.00015 165 4YZ 0.00000 0.00000 0.00000 0.00031 0.00008 166 12 O 1S 0.00008 0.00002 -0.00004 0.00000 0.00000 167 2S -0.00002 0.00004 0.00007 0.00000 0.00000 168 2PX 0.00027 0.00143 0.00113 0.00000 0.00000 169 2PY 0.00190 0.00066 -0.00062 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 -0.00224 0.00146 171 3S -0.00041 0.00034 0.00072 0.00000 0.00000 172 3PX 0.00001 0.00090 0.00085 0.00000 0.00000 173 3PY 0.00125 0.00036 -0.00053 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 -0.00210 0.00128 175 4XX 0.00005 0.00006 0.00001 0.00000 0.00000 176 4YY 0.00002 -0.00006 -0.00007 0.00000 0.00000 177 4ZZ -0.00001 -0.00006 -0.00005 0.00000 0.00000 178 4XY 0.00009 0.00005 -0.00002 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 180 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 181 13 H 1S 0.01527 -0.00618 -0.00164 0.00000 0.00000 182 2S 0.00763 -0.00052 -0.00135 0.00000 0.00000 183 14 H 1S -0.00209 -0.00018 -0.00123 0.00000 0.00000 184 2S -0.00142 -0.00040 -0.00005 0.00000 0.00000 185 15 H 1S 0.00134 -0.00002 -0.00101 0.00000 0.00000 186 2S 0.00155 -0.00018 -0.00122 0.00000 0.00000 187 16 H 1S 0.00260 0.00097 -0.00090 0.00000 0.00000 188 2S 0.00229 0.00020 -0.00109 0.00000 0.00000 136 137 138 139 140 136 10 O 1S 2.07826 137 2S -0.18133 0.49808 138 2PX -0.00026 0.00416 0.79436 139 2PY -0.04303 0.09257 -0.00370 0.58265 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.61237 141 3S -0.24073 0.59339 -0.02063 0.22852 0.00000 142 3PX 0.00122 -0.00068 0.53420 -0.00756 0.00000 143 3PY -0.03687 0.07140 -0.00183 0.31987 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.41230 145 4XX -0.01202 -0.01073 -0.00023 0.00749 0.00000 146 4YY -0.01050 -0.01172 0.00218 -0.04095 0.00000 147 4ZZ -0.01316 -0.00823 0.00161 0.00742 0.00000 148 4XY -0.00002 -0.00011 -0.03527 0.00011 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00105 150 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03563 151 11 O 1S 0.00001 0.00014 0.00268 -0.00173 0.00000 152 2S 0.00012 0.00000 -0.01063 0.00125 0.00000 153 2PX -0.00052 -0.00426 0.00482 -0.00300 0.00000 154 2PY 0.00239 -0.00868 -0.03068 0.02164 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.02787 156 3S -0.00059 -0.00071 0.00227 0.02129 0.00000 157 3PX 0.00027 -0.00330 0.00083 -0.00455 0.00000 158 3PY 0.00108 -0.00512 -0.02264 0.02308 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.02595 160 4XX -0.00003 0.00043 -0.00147 -0.00029 0.00000 161 4YY 0.00001 -0.00006 -0.00056 -0.00094 0.00000 162 4ZZ 0.00007 -0.00005 -0.00104 -0.00121 0.00000 163 4XY 0.00003 0.00003 -0.00009 -0.00099 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00163 165 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00033 166 12 O 1S 0.00002 -0.00025 0.00019 -0.00003 0.00000 167 2S 0.00031 -0.00019 -0.00136 0.00066 0.00000 168 2PX 0.00024 0.00078 -0.00312 0.00008 0.00000 169 2PY 0.00069 -0.00104 0.00364 0.00153 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03999 171 3S -0.00167 0.00407 0.00332 -0.00328 0.00000 172 3PX -0.00031 0.00136 -0.00084 -0.00045 0.00000 173 3PY 0.00061 -0.00079 0.00538 -0.00089 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03227 175 4XX 0.00009 -0.00020 0.00027 0.00044 0.00000 176 4YY 0.00014 -0.00031 -0.00032 0.00009 0.00000 177 4ZZ 0.00013 -0.00028 -0.00020 0.00010 0.00000 178 4XY 0.00003 -0.00003 0.00038 -0.00007 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00028 180 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00011 181 13 H 1S -0.00097 0.00170 0.00283 -0.00248 0.00000 182 2S -0.00187 0.00402 0.01213 -0.01340 0.00000 183 14 H 1S 0.00268 -0.00424 -0.00638 0.01975 0.00000 184 2S -0.00506 0.00989 0.06656 0.03928 0.00000 185 15 H 1S 0.00016 -0.00059 0.00212 -0.00725 0.00000 186 2S -0.00506 0.00945 -0.05716 0.00649 0.00001 187 16 H 1S -0.00074 0.00195 -0.01000 -0.00609 0.00001 188 2S -0.00054 0.00076 -0.02328 -0.00747 0.00001 141 142 143 144 145 141 3S 0.74674 142 3PX -0.01928 0.36117 143 3PY 0.14554 -0.00408 0.17764 144 3PZ 0.00000 0.00000 0.00000 0.28093 145 4XX -0.01137 -0.00019 0.00385 0.00000 0.00058 146 4YY -0.02285 0.00200 -0.02243 0.00000 -0.00026 147 4ZZ -0.00828 0.00097 0.00383 0.00000 0.00050 148 4XY 0.00115 -0.02330 0.00003 0.00000 0.00001 149 4XZ 0.00000 0.00000 0.00000 -0.00068 0.00000 150 4YZ 0.00000 0.00000 0.00000 -0.02335 0.00000 151 11 O 1S -0.00060 0.00197 -0.00040 0.00000 0.00003 152 2S -0.00070 -0.00762 0.00021 0.00000 0.00009 153 2PX 0.02658 0.00930 -0.00896 0.00000 -0.00205 154 2PY -0.00066 -0.02428 0.01565 0.00000 -0.00038 155 2PZ 0.00000 0.00000 0.00000 0.02320 0.00000 156 3S 0.01261 0.00157 0.00787 0.00000 -0.00014 157 3PX 0.01231 0.00390 -0.00598 0.00000 -0.00115 158 3PY 0.00365 -0.01782 0.01474 0.00000 -0.00024 159 3PZ 0.00000 0.00000 0.00000 0.02033 0.00000 160 4XX -0.00204 -0.00133 0.00044 0.00000 0.00015 161 4YY 0.00034 -0.00027 -0.00052 0.00000 -0.00007 162 4ZZ -0.00004 -0.00058 -0.00071 0.00000 -0.00004 163 4XY 0.00025 0.00012 -0.00076 0.00000 -0.00002 164 4XZ 0.00000 0.00000 0.00000 -0.00148 0.00000 165 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 166 12 O 1S 0.00080 -0.00005 -0.00027 0.00000 -0.00007 167 2S -0.00220 -0.00094 0.00072 0.00000 0.00016 168 2PX -0.00495 -0.00704 0.00054 0.00000 0.00043 169 2PY -0.01093 0.00268 0.00414 0.00000 0.00087 170 2PZ 0.00000 0.00000 0.00000 -0.03945 0.00000 171 3S 0.00082 0.00319 -0.00049 0.00000 0.00004 172 3PX -0.00233 -0.00324 0.00029 0.00000 0.00023 173 3PY -0.00791 0.00345 0.00169 0.00000 0.00058 174 3PZ 0.00000 0.00000 0.00000 -0.03182 0.00000 175 4XX -0.00033 -0.00014 0.00017 0.00000 0.00003 176 4YY -0.00014 -0.00013 0.00000 0.00000 0.00000 177 4ZZ -0.00013 -0.00006 0.00001 0.00000 0.00000 178 4XY -0.00056 0.00034 0.00011 0.00000 0.00003 179 4XZ 0.00000 0.00000 0.00000 -0.00049 0.00000 180 4YZ 0.00000 0.00000 0.00000 -0.00009 0.00000 181 13 H 1S 0.00740 0.00145 -0.00416 0.00000 -0.00050 182 2S 0.01028 0.00814 -0.01081 0.00000 -0.00069 183 14 H 1S -0.02085 -0.00307 0.01674 0.00000 0.00191 184 2S 0.01460 0.04677 0.02368 0.00000 0.00065 185 15 H 1S 0.00218 -0.00359 -0.00550 0.00000 0.00010 186 2S 0.02089 -0.04225 0.00209 0.00001 -0.00022 187 16 H 1S 0.00232 -0.00724 -0.00414 0.00000 -0.00012 188 2S 0.00612 -0.01681 -0.00615 0.00001 -0.00046 146 147 148 149 150 146 4YY 0.00318 147 4ZZ -0.00029 0.00045 148 4XY -0.00010 -0.00011 0.00177 149 4XZ 0.00000 0.00000 0.00000 0.00001 150 4YZ 0.00000 0.00000 0.00000 0.00006 0.00220 151 11 O 1S -0.00002 0.00009 -0.00005 0.00000 0.00000 152 2S 0.00021 -0.00007 0.00029 0.00000 0.00000 153 2PX -0.00083 -0.00183 -0.00064 0.00000 0.00000 154 2PY -0.00154 -0.00062 -0.00063 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 -0.00097 -0.00122 156 3S -0.00157 -0.00011 -0.00058 0.00000 0.00000 157 3PX -0.00019 -0.00109 -0.00028 0.00000 0.00000 158 3PY -0.00163 -0.00036 -0.00048 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 -0.00074 -0.00123 160 4XX 0.00011 0.00012 0.00014 0.00000 0.00000 161 4YY 0.00004 -0.00007 -0.00003 0.00000 0.00000 162 4ZZ 0.00008 -0.00004 0.00006 0.00000 0.00000 163 4XY 0.00006 -0.00002 0.00008 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00003 0.00005 165 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00002 166 12 O 1S -0.00006 -0.00008 0.00006 0.00000 0.00000 167 2S 0.00014 0.00024 0.00001 0.00000 0.00000 168 2PX 0.00046 0.00065 0.00027 0.00000 0.00000 169 2PY -0.00034 -0.00009 -0.00061 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 -0.00009 0.00065 171 3S 0.00030 0.00015 -0.00058 0.00000 0.00000 172 3PX 0.00029 0.00038 -0.00002 0.00000 0.00000 173 3PY -0.00011 -0.00006 -0.00059 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 -0.00010 0.00051 175 4XX 0.00001 0.00004 0.00003 0.00000 0.00000 176 4YY -0.00002 -0.00002 0.00003 0.00000 0.00000 177 4ZZ -0.00001 -0.00001 0.00002 0.00000 0.00000 178 4XY 0.00001 0.00000 -0.00004 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 181 13 H 1S 0.00006 -0.00023 -0.00022 0.00000 0.00000 182 2S 0.00035 -0.00033 -0.00049 0.00000 0.00000 183 14 H 1S -0.00035 0.00099 0.00213 0.00000 0.00000 184 2S -0.00241 0.00036 -0.00135 0.00000 0.00000 185 15 H 1S -0.00022 -0.00011 0.00021 0.00000 0.00000 186 2S -0.00144 -0.00031 0.00239 0.00000 0.00000 187 16 H 1S 0.00009 -0.00002 0.00001 0.00000 0.00000 188 2S 0.00002 -0.00017 0.00061 0.00000 0.00000 151 152 153 154 155 151 11 O 1S 2.07823 152 2S -0.18072 0.49753 153 2PX -0.03920 0.08305 0.62369 154 2PY 0.02049 -0.04253 0.08643 0.73884 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.62936 156 3S -0.24017 0.58794 0.22388 -0.11533 0.00000 157 3PX -0.03327 0.06470 0.35679 0.08595 0.00000 158 3PY 0.01787 -0.03422 0.08539 0.47306 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.42391 160 4XX -0.01071 -0.01125 -0.04004 -0.00784 0.00000 161 4YY -0.01182 -0.01028 0.00875 0.02433 0.00000 162 4ZZ -0.01295 -0.00837 0.00639 -0.00279 0.00000 163 4XY -0.00091 0.00075 0.01079 -0.02934 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03280 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.01671 166 12 O 1S -0.00002 -0.00008 -0.00044 -0.00045 0.00000 167 2S -0.00004 0.00042 0.00184 0.00170 0.00000 168 2PX 0.00032 -0.00034 0.00611 0.00464 0.00000 169 2PY -0.00079 0.00233 -0.00763 -0.00241 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.01886 171 3S 0.00048 -0.00048 -0.00218 0.00090 0.00000 172 3PX 0.00030 -0.00044 0.00399 0.00319 0.00000 173 3PY -0.00061 0.00165 -0.00636 -0.00443 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.01692 175 4XX -0.00002 -0.00001 0.00043 -0.00002 0.00000 176 4YY -0.00004 0.00007 0.00011 0.00012 0.00000 177 4ZZ -0.00004 0.00009 0.00009 0.00022 0.00000 178 4XY -0.00003 0.00007 -0.00007 -0.00020 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00009 180 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00020 181 13 H 1S 0.00224 -0.00293 0.01996 0.00242 0.00000 182 2S -0.00653 0.01402 -0.00166 -0.07172 0.00000 183 14 H 1S 0.00268 -0.00328 0.00993 -0.02052 0.00000 184 2S -0.00535 0.01110 0.05526 0.02361 0.00000 185 15 H 1S 0.00010 -0.00041 0.00011 0.00037 0.00000 186 2S -0.00019 0.00060 -0.00106 0.00332 0.00000 187 16 H 1S -0.00008 -0.00014 0.00157 0.00350 0.00000 188 2S 0.00027 -0.00107 0.00446 0.00204 -0.00001 156 157 158 159 160 156 3S 0.74060 157 3PX 0.14072 0.20776 158 3PY -0.07388 0.07146 0.30549 159 3PZ 0.00000 0.00000 0.00000 0.28814 160 4XX -0.02125 -0.02299 -0.00671 0.00000 0.00293 161 4YY -0.01291 0.00587 0.01585 0.00000 -0.00045 162 4ZZ -0.00791 0.00321 -0.00129 0.00000 -0.00015 163 4XY 0.00669 0.00458 -0.01790 0.00000 -0.00052 164 4XZ 0.00000 0.00000 0.00000 -0.02157 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.01097 0.00000 166 12 O 1S 0.00066 -0.00051 -0.00034 0.00000 -0.00001 167 2S -0.00109 0.00162 0.00122 0.00000 -0.00005 168 2PX -0.00211 0.00514 0.00335 0.00000 -0.00007 169 2PY 0.00424 -0.00736 -0.00369 0.00000 0.00014 170 2PZ 0.00000 0.00000 0.00000 0.01581 0.00000 171 3S -0.00394 -0.00009 0.00081 0.00000 0.00027 172 3PX -0.00190 0.00349 0.00243 0.00000 -0.00003 173 3PY 0.00353 -0.00596 -0.00432 0.00000 0.00013 174 3PZ 0.00000 0.00000 0.00000 0.01418 0.00000 175 4XX 0.00011 0.00025 -0.00001 0.00000 -0.00002 176 4YY 0.00024 -0.00002 0.00006 0.00000 -0.00002 177 4ZZ 0.00019 0.00001 0.00014 0.00000 -0.00002 178 4XY 0.00016 -0.00015 -0.00022 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00010 0.00000 180 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00000 181 13 H 1S -0.01888 0.01595 -0.00049 0.00000 -0.00121 182 2S 0.01703 -0.00288 -0.04801 0.00000 -0.00051 183 14 H 1S -0.02411 0.01147 -0.01523 0.00000 0.00205 184 2S 0.01436 0.03590 0.01671 0.00000 -0.00233 185 15 H 1S 0.00013 0.00003 0.00065 0.00000 -0.00006 186 2S 0.00034 -0.00072 0.00292 0.00000 0.00007 187 16 H 1S 0.00231 0.00022 0.00195 0.00000 -0.00017 188 2S 0.00033 0.00237 0.00162 -0.00001 -0.00035 161 162 163 164 165 161 4YY 0.00129 162 4ZZ 0.00031 0.00042 163 4XY -0.00082 0.00035 0.00160 164 4XZ 0.00000 0.00000 0.00000 0.00183 165 4YZ 0.00000 0.00000 0.00000 -0.00093 0.00048 166 12 O 1S -0.00006 -0.00004 0.00000 0.00000 0.00000 167 2S 0.00018 0.00015 -0.00001 0.00000 0.00000 168 2PX 0.00022 0.00032 0.00006 0.00000 0.00000 169 2PY -0.00004 0.00013 -0.00010 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00004 -0.00008 171 3S 0.00019 0.00010 -0.00010 0.00000 0.00000 172 3PX 0.00016 0.00020 0.00003 0.00000 0.00000 173 3PY -0.00014 0.00007 0.00002 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 175 4XX 0.00000 0.00002 0.00002 0.00000 0.00000 176 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 177 4ZZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 178 4XY -0.00001 0.00001 0.00001 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00001 180 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00001 181 13 H 1S 0.00283 0.00089 -0.00045 0.00000 0.00000 182 2S -0.00089 0.00034 0.00211 0.00000 0.00000 183 14 H 1S 0.00005 0.00124 0.00211 0.00000 0.00000 184 2S 0.00078 0.00050 0.00089 0.00000 0.00000 185 15 H 1S 0.00007 -0.00006 -0.00008 0.00000 0.00000 186 2S 0.00011 0.00001 -0.00012 0.00000 0.00000 187 16 H 1S -0.00007 -0.00008 -0.00001 0.00000 0.00000 188 2S 0.00013 0.00001 0.00003 0.00000 0.00000 166 167 168 169 170 166 12 O 1S 2.07802 167 2S -0.18072 0.49733 168 2PX 0.04422 -0.09562 0.57710 169 2PY 0.00457 -0.00968 -0.02173 0.77293 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.64159 171 3S -0.23724 0.58485 -0.24207 -0.02091 0.00000 172 3PX 0.03893 -0.07634 0.31453 -0.02101 0.00000 173 3PY 0.00442 -0.00865 -0.02086 0.50814 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.43262 175 4XX -0.01039 -0.01162 0.04163 -0.00202 0.00000 176 4YY -0.01233 -0.00993 -0.00764 0.00535 0.00000 177 4ZZ -0.01302 -0.00847 -0.00780 -0.00051 0.00000 178 4XY 0.00022 -0.00019 0.00200 0.03564 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.03634 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00330 181 13 H 1S 0.00015 -0.00075 -0.00157 0.00417 0.00000 182 2S 0.00042 -0.00135 -0.00386 -0.00315 0.00000 183 14 H 1S 0.00029 -0.00076 -0.00169 -0.00539 0.00000 184 2S 0.00023 -0.00045 -0.00395 -0.01077 0.00000 185 15 H 1S 0.00146 0.00016 -0.01038 -0.00794 -0.00001 186 2S -0.00424 0.01026 -0.02102 0.03780 0.00000 187 16 H 1S 0.00135 -0.00032 -0.01048 0.00636 -0.00001 188 2S -0.00490 0.01126 -0.01250 -0.05386 0.00000 171 172 173 174 175 171 3S 0.72653 172 3PX -0.15694 0.17356 173 3PY -0.01466 -0.01725 0.33477 174 3PZ 0.00000 0.00000 0.00000 0.29483 175 4XX -0.02324 0.02272 -0.00174 0.00000 0.00328 176 4YY -0.00990 -0.00385 0.00361 0.00000 -0.00032 177 4ZZ -0.00798 -0.00391 -0.00019 0.00000 -0.00034 178 4XY -0.00136 0.00068 0.02314 0.00000 0.00010 179 4XZ 0.00000 0.00000 0.00000 0.02376 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00213 0.00000 181 13 H 1S 0.00158 -0.00067 0.00245 0.00000 -0.00028 182 2S -0.00053 -0.00225 -0.00189 0.00000 -0.00020 183 14 H 1S -0.00053 -0.00122 -0.00417 0.00000 0.00000 184 2S -0.00118 -0.00253 -0.00797 0.00000 0.00000 185 15 H 1S -0.02040 -0.01231 -0.00363 -0.00001 0.00131 186 2S 0.00730 -0.01505 0.02641 0.00000 -0.00079 187 16 H 1S -0.01616 -0.01048 0.00227 -0.00001 0.00026 188 2S 0.01064 -0.00802 -0.03706 0.00000 -0.00081 176 177 178 179 180 176 4YY 0.00057 177 4ZZ 0.00049 0.00046 178 4XY 0.00022 -0.00009 0.00183 179 4XZ 0.00000 0.00000 0.00000 0.00224 180 4YZ 0.00000 0.00000 0.00000 0.00021 0.00003 181 13 H 1S -0.00006 -0.00014 0.00004 0.00000 0.00000 182 2S 0.00006 -0.00001 -0.00014 0.00000 0.00000 183 14 H 1S -0.00002 -0.00003 -0.00009 0.00000 0.00000 184 2S 0.00008 0.00011 -0.00026 0.00000 0.00000 185 15 H 1S 0.00151 0.00150 -0.00187 0.00000 0.00000 186 2S 0.00071 0.00054 0.00025 0.00000 0.00000 187 16 H 1S 0.00190 0.00116 0.00186 0.00000 0.00000 188 2S 0.00040 0.00035 -0.00102 0.00000 0.00000 181 182 183 184 185 181 13 H 1S 0.20157 182 2S 0.08256 0.05119 183 14 H 1S -0.01229 -0.01381 0.20064 184 2S -0.01180 -0.01404 0.07924 0.05413 185 15 H 1S 0.00613 0.00782 -0.00004 -0.00051 0.20011 186 2S 0.00816 0.00678 -0.00072 -0.00642 0.07960 187 16 H 1S 0.00376 0.00979 0.00066 -0.00110 -0.01336 188 2S 0.01046 0.01167 -0.00076 -0.00289 -0.01545 186 187 188 186 2S 0.04812 187 16 H 1S -0.01318 0.20176 188 2S -0.01082 0.08524 0.05084 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.05851 2 2S -0.02467 0.37372 3 2PX 0.00000 0.00000 0.47998 4 2PY 0.00000 0.00000 0.00000 0.50230 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.67246 6 3S -0.04082 0.38728 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.14072 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12304 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.27007 10 4XX -0.00082 -0.00117 0.00000 0.00000 0.00000 11 4YY -0.00102 0.00401 0.00000 0.00000 0.00000 12 4ZZ -0.00038 -0.01205 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 -0.00017 -0.00040 -0.00082 0.00000 17 2S -0.00034 0.00722 0.01083 0.02138 0.00000 18 2PX -0.00052 0.00791 0.00284 0.02179 0.00000 19 2PY -0.00119 0.02047 0.02604 0.03332 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.01292 21 3S 0.00057 -0.00723 0.00472 0.00993 0.00000 22 3PX 0.00070 -0.00676 0.00017 0.00554 0.00000 23 3PY 0.00144 -0.01329 -0.00414 -0.00054 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.01125 25 4XX 0.00002 -0.00045 -0.00056 0.00035 0.00000 26 4YY -0.00010 0.00204 0.00297 -0.00048 0.00000 27 4ZZ 0.00000 -0.00021 -0.00017 -0.00047 0.00000 28 4XY -0.00025 0.00365 0.00087 0.00586 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00205 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00287 31 3 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00005 0.00000 -0.00021 0.00000 33 2PX 0.00000 -0.00001 -0.00003 -0.00003 0.00000 34 2PY 0.00000 -0.00021 0.00001 -0.00061 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 36 3S 0.00018 -0.00328 0.00000 -0.00565 0.00000 37 3PX 0.00001 -0.00016 -0.00152 -0.00080 0.00000 38 3PY 0.00023 -0.00410 0.00000 -0.00581 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00112 40 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 41 4YY 0.00000 0.00005 -0.00001 0.00020 0.00000 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 0.00000 0.00000 0.00000 0.00002 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00012 -0.00019 -0.00020 0.00000 48 2PX 0.00000 -0.00010 -0.00001 -0.00018 0.00000 49 2PY 0.00000 -0.00029 -0.00047 -0.00029 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00025 51 3S 0.00005 -0.00130 -0.00203 -0.00473 0.00000 52 3PX -0.00045 0.00533 0.00319 -0.00266 0.00000 53 3PY 0.00006 -0.00119 -0.00171 -0.00260 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00351 55 4XX 0.00000 0.00000 0.00002 -0.00002 0.00000 56 4YY 0.00000 0.00001 0.00002 0.00003 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00003 0.00012 0.00003 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 61 5 C 1S 0.00000 -0.00013 -0.00099 -0.00004 0.00000 62 2S -0.00027 0.00533 0.02626 0.00086 0.00000 63 2PX -0.00152 0.02524 0.07265 0.00367 0.00000 64 2PY -0.00011 0.00213 0.00790 0.00007 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00562 66 3S 0.00069 -0.00978 0.01184 0.00083 0.00000 67 3PX 0.00398 -0.03538 -0.00241 0.00326 0.00000 68 3PY -0.00003 0.00020 0.00151 0.00718 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00110 70 4XX -0.00018 0.00348 0.00373 0.00133 0.00000 71 4YY 0.00001 -0.00039 -0.00096 0.00010 0.00000 72 4ZZ 0.00000 -0.00022 -0.00067 -0.00004 0.00000 73 4XY -0.00003 0.00047 0.00103 0.00115 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00343 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00025 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 -0.00005 0.00000 0.00000 78 2PX 0.00000 -0.00005 -0.00020 -0.00001 0.00000 79 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 81 3S 0.00008 -0.00132 -0.00236 -0.00036 0.00000 82 3PX 0.00003 -0.00027 -0.00102 -0.00094 0.00000 83 3PY 0.00005 -0.00074 -0.00116 0.00013 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00058 85 4XX 0.00000 0.00000 0.00002 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 N 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 0.00000 0.00002 0.00000 0.00000 97 3PX 0.00000 0.00002 0.00005 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 0.00000 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 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00001 0.00005 0.00000 0.00000 127 3PX 0.00000 0.00003 0.00008 0.00001 0.00000 128 3PY 0.00000 0.00001 0.00004 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 -0.00002 -0.00004 0.00000 0.00000 142 3PX 0.00000 -0.00001 -0.00002 -0.00002 0.00000 143 3PY 0.00000 -0.00001 -0.00005 0.00001 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 161 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 162 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 168 2PX 0.00000 -0.00001 -0.00004 -0.00002 0.00000 169 2PY 0.00000 -0.00002 -0.00006 -0.00002 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 171 3S 0.00001 -0.00023 -0.00069 0.00037 0.00000 172 3PX 0.00002 -0.00053 -0.00120 -0.00013 0.00000 173 3PY 0.00006 -0.00125 -0.00247 -0.00070 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00153 175 4XX 0.00000 0.00000 0.00001 -0.00002 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 182 2S 0.00000 0.00000 0.00000 0.00000 0.00000 183 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2S 0.00000 0.00000 0.00000 0.00000 0.00000 185 15 H 1S -0.00205 0.03142 0.01363 0.08080 0.00000 186 2S -0.00037 0.00210 0.00284 0.02255 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00012 0.00001 0.00040 0.00000 6 7 8 9 10 6 3S 0.79032 7 3PX 0.00000 0.16699 8 3PY 0.00000 0.00000 0.12642 9 3PZ 0.00000 0.00000 0.00000 0.41195 10 4XX -0.00402 0.00000 0.00000 0.00000 0.00092 11 4YY 0.00447 0.00000 0.00000 0.00000 -0.00010 12 4ZZ -0.01715 0.00000 0.00000 0.00000 0.00006 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 -0.00097 -0.00143 -0.00310 0.00000 -0.00001 17 2S 0.01000 0.01436 0.02626 0.00000 0.00001 18 2PX 0.01704 -0.00153 0.01749 0.00000 -0.00049 19 2PY 0.01883 0.02313 0.00960 0.00000 0.00019 20 2PZ 0.00000 0.00000 0.00000 0.02853 0.00000 21 3S -0.03106 0.00739 0.00717 0.00000 0.00019 22 3PX -0.01337 -0.00069 0.00370 0.00000 0.00010 23 3PY -0.06970 -0.00873 0.00211 0.00000 0.00164 24 3PZ 0.00000 0.00000 0.00000 0.02311 0.00000 25 4XX -0.00197 -0.00152 0.00012 0.00000 0.00003 26 4YY 0.00542 0.00228 0.00022 0.00000 -0.00025 27 4ZZ -0.00076 -0.00042 -0.00125 0.00000 -0.00001 28 4XY 0.00469 -0.00045 0.00118 0.00000 -0.00004 29 4XZ 0.00000 0.00000 0.00000 0.00261 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00326 0.00000 31 3 N 1S 0.00018 0.00000 0.00028 0.00000 0.00000 32 2S -0.00337 0.00007 -0.00495 0.00000 0.00000 33 2PX -0.00015 -0.00150 -0.00025 0.00000 0.00000 34 2PY -0.00500 0.00050 -0.00582 0.00000 -0.00001 35 2PZ 0.00000 0.00000 0.00000 -0.00102 0.00000 36 3S -0.03671 0.00044 -0.02729 0.00000 0.00006 37 3PX -0.00093 -0.00852 -0.00161 0.00000 0.00000 38 3PY -0.02273 0.00092 -0.01264 0.00000 -0.00015 39 3PZ 0.00000 0.00000 0.00000 -0.00289 0.00000 40 4XX 0.00011 0.00000 -0.00009 0.00000 0.00000 41 4YY 0.00062 -0.00004 0.00125 0.00000 0.00000 42 4ZZ 0.00009 0.00000 -0.00006 0.00000 0.00000 43 4XY 0.00002 -0.00005 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00021 0.00000 46 4 C 1S -0.00009 0.00015 -0.00017 0.00000 0.00000 47 2S -0.00007 -0.00275 0.00063 0.00000 0.00000 48 2PX -0.00252 -0.00138 -0.00089 0.00000 0.00001 49 2PY -0.00252 -0.00320 0.00164 0.00000 0.00002 50 2PZ 0.00000 0.00000 0.00000 -0.00553 0.00000 51 3S 0.00289 -0.00810 -0.00456 0.00000 -0.00015 52 3PX 0.02673 0.00385 -0.00004 0.00000 -0.00006 53 3PY 0.00107 -0.00247 -0.00064 0.00000 -0.00030 54 3PZ 0.00000 0.00000 0.00000 -0.01826 0.00000 55 4XX -0.00017 0.00031 -0.00041 0.00000 0.00000 56 4YY 0.00031 -0.00003 0.00033 0.00000 0.00001 57 4ZZ -0.00004 -0.00001 -0.00005 0.00000 0.00000 58 4XY 0.00028 0.00052 0.00010 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 61 5 C 1S -0.00243 -0.00508 -0.00053 0.00000 -0.00023 62 2S 0.01872 0.03941 0.00322 0.00000 0.00292 63 2PX 0.04433 0.04338 0.00322 0.00000 0.00121 64 2PY 0.00135 0.00727 0.00680 0.00000 0.00057 65 2PZ 0.00000 0.00000 0.00000 0.00304 0.00000 66 3S -0.02832 0.00847 0.00098 0.00000 0.00347 67 3PX -0.09793 -0.00243 0.00017 0.00000 -0.00008 68 3PY 0.00180 0.00102 0.00934 0.00000 0.00010 69 3PZ 0.00000 0.00000 0.00000 -0.01594 0.00000 70 4XX 0.00649 0.00337 0.00086 0.00000 0.00006 71 4YY -0.00237 -0.00275 -0.00016 0.00000 -0.00004 72 4ZZ -0.00154 -0.00224 -0.00021 0.00000 -0.00006 73 4XY 0.00045 0.00032 0.00093 0.00000 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00419 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00036 0.00000 76 6 C 1S 0.00003 0.00009 0.00000 0.00000 0.00000 77 2S -0.00076 -0.00206 0.00006 0.00000 0.00001 78 2PX -0.00302 -0.00405 0.00014 0.00000 0.00004 79 2PY 0.00019 0.00027 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 81 3S -0.01201 -0.01211 -0.00025 0.00000 0.00000 82 3PX -0.00836 0.00120 -0.00094 0.00000 0.00001 83 3PY -0.00329 -0.00381 0.00022 0.00000 -0.00003 84 3PZ 0.00000 0.00000 0.00000 -0.00371 0.00000 85 4XX 0.00020 0.00073 0.00003 0.00000 0.00000 86 4YY -0.00002 -0.00013 0.00000 0.00000 0.00000 87 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 88 4XY -0.00002 -0.00019 -0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 91 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00003 0.00000 0.00000 0.00000 93 2PX 0.00002 0.00009 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 0.00027 0.00114 0.00001 0.00000 0.00000 97 3PX 0.00058 0.00180 0.00000 0.00000 0.00000 98 3PY 0.00001 0.00006 -0.00002 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 100 4XX 0.00000 -0.00001 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 0.00003 -0.00002 0.00001 0.00000 0.00000 112 3PX 0.00007 0.00002 0.00002 0.00000 0.00000 113 3PY -0.00003 0.00002 -0.00001 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00006 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 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00001 0.00005 0.00000 0.00000 0.00000 123 2PX 0.00002 0.00007 -0.00001 0.00000 0.00000 124 2PY 0.00002 0.00003 0.00001 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 126 3S 0.00071 0.00146 -0.00008 0.00000 0.00000 127 3PX 0.00087 0.00119 0.00008 0.00000 0.00000 128 3PY 0.00048 0.00063 0.00015 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00046 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00002 0.00006 -0.00003 0.00000 0.00000 138 2PX -0.00014 0.00020 0.00000 0.00000 0.00000 139 2PY -0.00007 -0.00023 0.00001 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 141 3S -0.00011 0.00011 -0.00026 0.00000 0.00000 142 3PX -0.00149 0.00168 0.00015 0.00000 -0.00001 143 3PY -0.00075 -0.00179 0.00005 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00054 0.00000 145 4XX 0.00001 0.00003 0.00001 0.00000 0.00000 146 4YY -0.00001 -0.00003 0.00000 0.00000 0.00000 147 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 148 4XY -0.00003 0.00000 0.00001 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 161 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 162 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S -0.00001 0.00004 -0.00003 0.00000 0.00000 167 2S 0.00013 -0.00044 0.00035 0.00000 0.00000 168 2PX -0.00107 0.00000 -0.00098 0.00000 0.00002 169 2PY -0.00464 -0.00322 -0.00140 0.00000 0.00002 170 2PZ 0.00000 0.00000 0.00000 -0.00216 0.00000 171 3S 0.00076 -0.00279 0.00360 0.00000 0.00000 172 3PX -0.00373 -0.00036 -0.00143 0.00000 0.00036 173 3PY -0.02326 -0.01216 -0.00260 0.00000 0.00055 174 3PZ 0.00000 0.00000 0.00000 -0.01351 0.00000 175 4XX -0.00009 0.00019 -0.00022 0.00000 0.00001 176 4YY 0.00000 0.00001 -0.00006 0.00000 0.00000 177 4ZZ 0.00006 0.00001 -0.00003 0.00000 0.00000 178 4XY -0.00042 -0.00011 -0.00007 0.00000 0.00001 179 4XZ 0.00000 0.00000 0.00000 -0.00014 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 181 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 182 2S -0.00001 -0.00005 0.00000 0.00000 0.00000 183 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2S -0.00001 -0.00007 0.00000 0.00000 0.00000 185 15 H 1S 0.06382 0.00911 0.05698 0.00000 -0.00066 186 2S -0.00374 0.00185 0.02815 0.00000 -0.00051 187 16 H 1S 0.00006 0.00000 0.00018 0.00000 0.00000 188 2S 0.00175 0.00005 0.00304 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00119 12 4ZZ -0.00010 0.00116 13 4XY 0.00000 0.00000 0.00120 14 4XZ 0.00000 0.00000 0.00000 0.00079 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00032 16 2 C 1S -0.00012 0.00000 -0.00019 0.00000 0.00000 17 2S 0.00138 -0.00035 0.00201 0.00000 0.00000 18 2PX 0.00152 -0.00029 0.00003 0.00000 0.00000 19 2PY -0.00034 -0.00032 0.00145 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00085 0.00122 21 3S -0.00009 0.00039 0.00064 0.00000 0.00000 22 3PX -0.00038 0.00033 -0.00018 0.00000 0.00000 23 3PY 0.00023 0.00077 0.00005 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00042 0.00050 25 4XX -0.00010 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00012 -0.00004 -0.00012 0.00000 0.00000 27 4ZZ -0.00004 0.00002 -0.00005 0.00000 0.00000 28 4XY -0.00023 -0.00009 0.00003 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 30 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00002 31 3 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00005 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00020 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 36 3S 0.00077 0.00012 -0.00002 0.00000 0.00000 37 3PX 0.00008 0.00000 -0.00012 0.00000 0.00000 38 3PY 0.00128 -0.00007 0.00001 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00023 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 0.00001 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 0.00002 0.00000 0.00010 0.00000 0.00000 48 2PX 0.00003 0.00000 0.00005 0.00000 0.00000 49 2PY 0.00009 -0.00001 0.00032 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00005 0.00001 51 3S 0.00030 -0.00005 0.00043 0.00000 0.00000 52 3PX -0.00014 -0.00030 0.00022 0.00000 0.00000 53 3PY 0.00040 -0.00010 0.00038 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00028 0.00000 55 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 61 5 C 1S 0.00001 0.00000 -0.00004 0.00000 0.00000 62 2S -0.00043 -0.00040 0.00039 0.00000 0.00000 63 2PX -0.00067 -0.00077 0.00090 0.00000 0.00000 64 2PY 0.00005 0.00001 0.00138 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00266 0.00007 66 3S -0.00163 0.00019 -0.00009 0.00000 0.00000 67 3PX -0.00045 0.00214 -0.00009 0.00000 0.00000 68 3PY 0.00000 -0.00004 -0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00184 0.00001 70 4XX -0.00007 -0.00008 -0.00008 0.00000 0.00000 71 4YY 0.00003 0.00001 -0.00001 0.00000 0.00000 72 4ZZ 0.00001 0.00003 -0.00001 0.00000 0.00000 73 4XY -0.00001 -0.00001 -0.00013 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00003 75 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00001 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 3S -0.00002 0.00009 0.00008 0.00000 0.00000 82 3PX -0.00003 0.00004 0.00009 0.00000 0.00000 83 3PY 0.00000 0.00004 -0.00002 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00006 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 N 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 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 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 0.00000 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 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 0.00000 0.00000 0.00000 0.00000 142 3PX 0.00001 0.00000 -0.00002 0.00000 0.00000 143 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 161 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 162 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 169 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PX -0.00013 0.00000 0.00020 0.00000 0.00000 173 3PY 0.00006 0.00007 0.00007 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00003 0.00003 175 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 182 2S 0.00000 0.00000 0.00000 0.00000 0.00000 183 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2S 0.00000 0.00000 0.00000 0.00000 0.00000 185 15 H 1S 0.00508 -0.00091 0.00205 0.00000 0.00000 186 2S 0.00234 -0.00033 0.00022 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S -0.00003 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.04966 17 2S -0.01538 0.36320 18 2PX 0.00000 0.00000 0.42970 19 2PY 0.00000 0.00000 0.00000 0.36103 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33896 21 3S -0.01325 0.11784 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.02099 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.02604 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09312 25 4XX -0.00125 -0.00117 0.00000 0.00000 0.00000 26 4YY -0.00101 -0.00749 0.00000 0.00000 0.00000 27 4ZZ -0.00063 -0.01669 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 N 1S 0.00000 -0.00023 -0.00058 -0.00074 0.00000 32 2S -0.00011 0.00528 0.01005 0.01416 0.00000 33 2PX -0.00039 0.01203 0.00980 0.02625 0.00000 34 2PY -0.00045 0.01340 0.02191 0.01738 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00829 36 3S -0.00097 0.00965 0.02135 0.01367 0.00000 37 3PX -0.00171 0.01706 0.00035 0.02852 0.00000 38 3PY -0.00244 0.02037 0.02156 0.00375 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01979 40 4XX -0.00003 0.00046 -0.00086 0.00092 0.00000 41 4YY -0.00005 0.00065 0.00132 -0.00050 0.00000 42 4ZZ 0.00000 -0.00027 -0.00029 -0.00015 0.00000 43 4XY -0.00016 0.00198 0.00050 0.00082 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00090 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00072 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00022 -0.00075 -0.00005 0.00000 48 2PX 0.00000 -0.00059 -0.00130 -0.00022 0.00000 49 2PY 0.00000 -0.00005 -0.00007 -0.00004 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00024 51 3S 0.00009 -0.00197 -0.00725 0.00105 0.00000 52 3PX 0.00074 -0.00680 0.00104 0.00306 0.00000 53 3PY 0.00012 -0.00121 0.00126 -0.00124 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00288 55 4XX 0.00000 0.00008 0.00028 0.00006 0.00000 56 4YY 0.00000 -0.00001 -0.00003 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00002 0.00007 -0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00021 -0.00059 -0.00010 0.00000 63 2PX 0.00000 -0.00062 -0.00111 -0.00052 0.00000 64 2PY 0.00000 -0.00010 -0.00024 0.00002 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00028 66 3S -0.00005 0.00007 -0.00672 0.00083 0.00000 67 3PX 0.00056 -0.00512 -0.00071 0.00396 0.00000 68 3PY 0.00011 -0.00101 0.00210 -0.00093 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00353 70 4XX 0.00000 0.00005 0.00017 0.00007 0.00000 71 4YY 0.00000 -0.00001 -0.00002 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00004 0.00010 0.00002 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 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 0.00014 0.00008 0.00000 82 3PX 0.00000 0.00002 0.00029 0.00017 0.00000 83 3PY 0.00000 -0.00002 0.00008 0.00003 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 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 N 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 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 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 0.00000 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 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00007 0.00002 0.00000 127 3PX 0.00000 0.00001 0.00019 0.00006 0.00000 128 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 0.00000 0.00000 0.00000 0.00000 142 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 161 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 162 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00000 -0.00033 -0.00205 -0.00002 0.00000 167 2S -0.00019 0.00476 0.02739 0.00029 0.00000 168 2PX -0.00214 0.04987 0.10244 0.00218 0.00000 169 2PY -0.00002 0.00046 0.00247 0.01173 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.02480 171 3S -0.00138 -0.00890 0.00642 -0.00004 0.00000 172 3PX -0.00982 0.07623 0.05153 0.00168 0.00000 173 3PY -0.00009 0.00066 0.00207 0.02178 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.04542 175 4XX -0.00086 0.00850 0.01057 0.00040 0.00000 176 4YY 0.00002 -0.00092 -0.00125 0.00003 0.00000 177 4ZZ 0.00001 -0.00082 -0.00138 -0.00001 0.00000 178 4XY -0.00003 0.00016 0.00040 0.00325 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00555 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00006 181 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 182 2S 0.00000 0.00000 0.00000 0.00000 0.00000 183 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2S 0.00000 0.00000 0.00000 0.00000 0.00000 185 15 H 1S 0.00000 -0.00028 -0.00007 -0.00091 0.00000 186 2S 0.00013 -0.00257 -0.00011 -0.00520 0.00000 187 16 H 1S 0.00000 -0.00023 -0.00014 -0.00074 0.00000 188 2S 0.00010 -0.00212 -0.00030 -0.00487 0.00000 21 22 23 24 25 21 3S 0.10069 22 3PX 0.00000 0.02356 23 3PY 0.00000 0.00000 0.09005 24 3PZ 0.00000 0.00000 0.00000 0.08140 25 4XX -0.00277 0.00000 0.00000 0.00000 0.00254 26 4YY -0.00291 0.00000 0.00000 0.00000 -0.00056 27 4ZZ -0.00452 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 N 1S 0.00039 0.00081 0.00109 0.00000 -0.00001 32 2S -0.00528 -0.00800 -0.01031 0.00000 0.00032 33 2PX 0.00451 0.00005 -0.00482 0.00000 -0.00073 34 2PY 0.00512 0.00385 -0.00034 0.00000 0.00184 35 2PZ 0.00000 0.00000 0.00000 0.00638 0.00000 36 3S -0.01928 -0.01917 -0.05953 0.00000 0.00149 37 3PX 0.00569 0.00031 -0.01054 0.00000 -0.00060 38 3PY 0.00380 0.00133 0.00434 0.00000 0.00225 39 3PZ 0.00000 0.00000 0.00000 0.01279 0.00000 40 4XX 0.00059 0.00034 0.00162 0.00000 0.00002 41 4YY -0.00046 -0.00053 0.00011 0.00000 -0.00013 42 4ZZ 0.00026 0.00037 0.00054 0.00000 -0.00002 43 4XY 0.00058 -0.00003 0.00001 0.00000 -0.00002 44 4XZ 0.00000 0.00000 0.00000 0.00051 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00031 0.00000 46 4 C 1S 0.00022 0.00070 -0.00009 0.00000 0.00000 47 2S -0.00309 -0.00554 0.00074 0.00000 0.00007 48 2PX -0.00376 0.00094 0.00004 0.00000 0.00035 49 2PY -0.00126 -0.00147 0.00028 0.00000 -0.00003 50 2PZ 0.00000 0.00000 0.00000 -0.00220 0.00000 51 3S -0.00551 -0.00283 0.00435 0.00000 -0.00005 52 3PX -0.00645 -0.00036 0.00501 0.00000 0.00034 53 3PY -0.00262 -0.00224 -0.00197 0.00000 -0.00007 54 3PZ 0.00000 0.00000 0.00000 -0.00694 0.00000 55 4XX 0.00029 0.00020 -0.00013 0.00000 0.00002 56 4YY -0.00009 -0.00012 0.00003 0.00000 0.00000 57 4ZZ 0.00009 0.00022 -0.00002 0.00000 0.00000 58 4XY 0.00004 0.00002 0.00003 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00006 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 61 5 C 1S 0.00020 0.00062 -0.00005 0.00000 0.00000 62 2S -0.00270 -0.00456 0.00046 0.00000 0.00006 63 2PX -0.00389 0.00056 0.00053 0.00000 0.00037 64 2PY -0.00204 -0.00198 0.00029 0.00000 -0.00004 65 2PZ 0.00000 0.00000 0.00000 -0.00234 0.00000 66 3S 0.00054 -0.00262 0.00450 0.00000 0.00000 67 3PX -0.00034 0.00225 0.00733 0.00000 0.00051 68 3PY -0.00196 -0.00190 -0.00219 0.00000 -0.00003 69 3PZ 0.00000 0.00000 0.00000 -0.00805 0.00000 70 4XX 0.00014 0.00017 -0.00005 0.00000 0.00001 71 4YY -0.00012 -0.00021 0.00002 0.00000 0.00000 72 4ZZ 0.00011 0.00019 -0.00001 0.00000 0.00000 73 4XY 0.00009 0.00009 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00016 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00003 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00012 0.00003 0.00002 0.00000 0.00000 79 2PY 0.00003 -0.00003 0.00001 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 81 3S 0.00032 0.00014 0.00031 0.00000 0.00000 82 3PX 0.00061 0.00013 0.00071 0.00000 0.00001 83 3PY 0.00004 -0.00001 -0.00002 0.00000 -0.00001 84 3PZ 0.00000 0.00000 0.00000 -0.00011 0.00000 85 4XX 0.00000 0.00000 0.00001 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 N 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 0.00000 0.00001 0.00000 0.00000 97 3PX -0.00002 -0.00003 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 0.00001 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 0.00000 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 0.00003 0.00000 0.00000 0.00000 112 3PX 0.00001 0.00006 0.00001 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00001 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 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00002 -0.00001 -0.00001 0.00000 0.00000 123 2PX 0.00006 -0.00002 0.00001 0.00000 0.00000 124 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 126 3S 0.00005 -0.00037 -0.00002 0.00000 0.00000 127 3PX 0.00039 -0.00027 0.00028 0.00000 0.00000 128 3PY -0.00001 -0.00021 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00016 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 0.00001 0.00000 0.00000 0.00000 142 3PX 0.00001 0.00000 0.00003 0.00000 0.00000 143 3PY -0.00002 -0.00001 -0.00002 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 161 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 162 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00109 -0.00041 0.00000 0.00000 -0.00080 167 2S -0.01865 -0.00646 -0.00013 0.00000 0.00820 168 2PX 0.02184 -0.00578 0.00054 0.00000 -0.00063 169 2PY 0.00024 0.00025 0.03973 0.00000 0.00061 170 2PZ 0.00000 0.00000 0.00000 0.02463 0.00000 171 3S -0.05872 -0.00447 -0.00028 0.00000 0.01200 172 3PX 0.04230 -0.00171 0.00091 0.00000 -0.00068 173 3PY 0.00044 0.00047 0.09117 0.00000 0.00052 174 3PZ 0.00000 0.00000 0.00000 0.05154 0.00000 175 4XX 0.00484 -0.00188 0.00012 0.00000 -0.00028 176 4YY -0.00052 0.00107 -0.00005 0.00000 -0.00012 177 4ZZ -0.00057 0.00096 0.00001 0.00000 -0.00010 178 4XY 0.00003 0.00000 0.00200 0.00000 0.00003 179 4XZ 0.00000 0.00000 0.00000 0.00200 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 181 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 182 2S -0.00005 -0.00004 0.00002 0.00000 0.00000 183 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2S 0.00000 0.00000 0.00000 0.00000 0.00000 185 15 H 1S -0.00299 -0.00112 -0.00255 0.00000 -0.00001 186 2S -0.00601 -0.00112 0.00449 0.00000 -0.00006 187 16 H 1S -0.00206 -0.00150 -0.00087 0.00000 -0.00002 188 2S -0.00479 -0.00130 0.00704 0.00000 -0.00027 26 27 28 29 30 26 4YY 0.00285 27 4ZZ 0.00037 0.00178 28 4XY 0.00000 0.00000 0.00765 29 4XZ 0.00000 0.00000 0.00000 0.00409 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00159 31 3 N 1S -0.00003 0.00000 -0.00023 0.00000 0.00000 32 2S 0.00079 -0.00014 0.00392 0.00000 0.00000 33 2PX 0.00167 -0.00020 0.00301 0.00000 0.00000 34 2PY -0.00096 -0.00028 0.00425 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00200 0.00163 36 3S 0.00156 -0.00063 0.00556 0.00000 0.00000 37 3PX 0.00079 -0.00059 0.00024 0.00000 0.00000 38 3PY -0.00087 -0.00093 0.00075 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00277 0.00198 40 4XX -0.00018 -0.00001 -0.00013 0.00000 0.00000 41 4YY 0.00010 -0.00002 -0.00011 0.00000 0.00000 42 4ZZ -0.00001 0.00002 -0.00008 0.00000 0.00000 43 4XY -0.00005 -0.00005 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00005 45 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00000 0.00000 0.00000 0.00000 48 2PX -0.00004 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 51 3S -0.00011 0.00005 -0.00012 0.00000 0.00000 52 3PX -0.00009 0.00028 -0.00027 0.00000 0.00000 53 3PY 0.00006 0.00004 -0.00007 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00015 0.00006 55 4XX 0.00000 0.00000 0.00002 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 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00000 0.00001 0.00000 0.00000 63 2PX -0.00007 0.00000 0.00006 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00001 66 3S -0.00029 0.00001 -0.00012 0.00000 0.00000 67 3PX -0.00022 0.00019 -0.00032 0.00000 0.00000 68 3PY 0.00009 0.00003 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00028 0.00004 70 4XX 0.00000 0.00000 0.00002 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 0.00001 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 N 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 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 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 0.00000 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 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 0.00000 0.00000 0.00000 0.00000 142 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 161 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 162 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00001 0.00000 -0.00003 0.00000 0.00000 167 2S -0.00083 -0.00054 0.00026 0.00000 0.00000 168 2PX -0.00179 -0.00113 0.00067 0.00000 0.00000 169 2PY 0.00016 -0.00001 0.00924 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00756 0.00013 171 3S -0.00310 -0.00191 0.00016 0.00000 0.00000 172 3PX -0.00509 -0.00340 0.00017 0.00000 0.00000 173 3PY -0.00012 -0.00003 0.00927 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00774 0.00014 175 4XX -0.00027 -0.00025 0.00005 0.00000 0.00000 176 4YY 0.00009 0.00002 0.00001 0.00000 0.00000 177 4ZZ 0.00003 0.00006 -0.00001 0.00000 0.00000 178 4XY 0.00002 -0.00001 0.00067 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00079 0.00002 180 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 181 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 182 2S 0.00000 0.00000 0.00000 0.00000 0.00000 183 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2S 0.00000 0.00000 0.00000 0.00000 0.00000 185 15 H 1S 0.00015 0.00000 -0.00004 0.00000 0.00000 186 2S 0.00031 0.00008 -0.00019 0.00000 0.00000 187 16 H 1S 0.00013 0.00000 -0.00003 0.00000 0.00000 188 2S 0.00057 0.00006 -0.00032 0.00000 0.00000 31 32 33 34 35 31 3 N 1S 2.05904 32 2S -0.02494 0.37640 33 2PX 0.00000 0.00000 0.48042 34 2PY 0.00000 0.00000 0.00000 0.50330 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.66692 36 3S -0.04178 0.39774 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13998 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.12805 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.26782 40 4XX -0.00079 -0.00171 0.00000 0.00000 0.00000 41 4YY -0.00104 0.00446 0.00000 0.00000 0.00000 42 4ZZ -0.00039 -0.01198 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 -0.00017 -0.00112 -0.00015 0.00000 47 2S -0.00034 0.00673 0.02803 0.00323 0.00000 48 2PX -0.00157 0.02429 0.05962 0.01144 0.00000 49 2PY -0.00034 0.00597 0.02039 -0.00076 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.01064 51 3S 0.00182 -0.02279 0.00833 0.00328 0.00000 52 3PX 0.00437 -0.04021 -0.00171 0.00597 0.00000 53 3PY -0.00032 0.00351 0.00525 0.00319 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00824 55 4XX -0.00016 0.00296 0.00093 0.00300 0.00000 56 4YY 0.00002 -0.00051 -0.00072 0.00010 0.00000 57 4ZZ 0.00000 -0.00025 -0.00066 -0.00014 0.00000 58 4XY -0.00011 0.00148 0.00345 0.00019 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00389 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00011 -0.00009 -0.00024 0.00000 63 2PX 0.00000 -0.00009 0.00000 -0.00017 0.00000 64 2PY 0.00000 -0.00038 -0.00043 -0.00049 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00024 66 3S -0.00005 0.00055 -0.00028 -0.00473 0.00000 67 3PX -0.00038 0.00455 0.00079 -0.00233 0.00000 68 3PY -0.00031 0.00369 0.00044 -0.00457 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00371 70 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 71 4YY 0.00000 0.00002 0.00003 0.00005 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00002 0.00006 0.00003 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 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 0.00009 0.00001 0.00000 82 3PX 0.00000 0.00008 0.00007 -0.00002 0.00000 83 3PY 0.00000 -0.00002 0.00003 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 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 N 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 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 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 0.00000 0.00001 0.00005 0.00000 0.00000 112 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 113 3PY 0.00000 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 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 123 2PX 0.00000 -0.00002 -0.00013 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 126 3S 0.00005 -0.00094 -0.00216 -0.00009 0.00000 127 3PX 0.00009 -0.00162 -0.00317 -0.00013 0.00000 128 3PY 0.00000 -0.00004 -0.00007 0.00006 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00100 130 4XX 0.00000 0.00001 0.00005 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 0.00000 0.00000 0.00000 0.00000 142 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 161 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 162 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 168 2PX 0.00000 -0.00002 -0.00007 -0.00002 0.00000 169 2PY 0.00000 -0.00001 -0.00005 -0.00001 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 171 3S 0.00001 -0.00023 -0.00061 0.00023 0.00000 172 3PX 0.00005 -0.00118 -0.00234 -0.00043 0.00000 173 3PY 0.00005 -0.00094 -0.00216 -0.00010 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00118 175 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 182 2S 0.00001 -0.00016 -0.00038 0.00010 0.00000 183 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2S 0.00000 0.00000 0.00000 0.00000 0.00000 185 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 186 2S 0.00000 0.00010 0.00004 0.00033 0.00000 187 16 H 1S -0.00203 0.03094 0.00694 0.08739 0.00000 188 2S -0.00027 0.00080 0.00122 0.02621 0.00000 36 37 38 39 40 36 3S 0.82553 37 3PX 0.00000 0.16588 38 3PY 0.00000 0.00000 0.13406 39 3PZ 0.00000 0.00000 0.00000 0.40559 40 4XX -0.00605 0.00000 0.00000 0.00000 0.00101 41 4YY 0.00582 0.00000 0.00000 0.00000 -0.00015 42 4ZZ -0.01704 0.00000 0.00000 0.00000 0.00008 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 -0.00115 -0.00472 -0.00063 0.00000 -0.00022 47 2S 0.01013 0.03866 0.00459 0.00000 0.00262 48 2PX 0.04235 0.02796 0.00926 0.00000 0.00055 49 2PY 0.00656 0.01790 0.00112 0.00000 0.00157 50 2PZ 0.00000 0.00000 0.00000 0.01705 0.00000 51 3S -0.08605 0.00540 0.00130 0.00000 0.00242 52 3PX -0.10075 -0.00119 0.00134 0.00000 0.00106 53 3PY 0.00633 0.00689 0.00652 0.00000 0.00017 54 3PZ 0.00000 0.00000 0.00000 0.00766 0.00000 55 4XX 0.00595 0.00069 0.00214 0.00000 0.00007 56 4YY -0.00244 -0.00116 -0.00059 0.00000 -0.00005 57 4ZZ -0.00115 -0.00186 -0.00040 0.00000 -0.00007 58 4XY 0.00128 0.00082 0.00031 0.00000 -0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00430 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00094 0.00000 61 5 C 1S 0.00003 0.00013 -0.00003 0.00000 0.00000 62 2S -0.00122 -0.00171 -0.00100 0.00000 -0.00001 63 2PX -0.00242 -0.00059 -0.00184 0.00000 0.00000 64 2PY -0.00502 -0.00328 -0.00072 0.00000 -0.00002 65 2PZ 0.00000 0.00000 0.00000 -0.00557 0.00000 66 3S 0.00890 -0.00130 -0.00781 0.00000 -0.00011 67 3PX 0.01934 -0.00052 -0.00156 0.00000 -0.00017 68 3PY 0.01619 0.00256 -0.00328 0.00000 -0.00047 69 3PZ 0.00000 0.00000 0.00000 -0.01982 0.00000 70 4XX -0.00019 0.00007 -0.00030 0.00000 0.00000 71 4YY 0.00037 0.00012 0.00038 0.00000 0.00000 72 4ZZ 0.00004 0.00004 -0.00001 0.00000 0.00000 73 4XY 0.00015 0.00018 0.00011 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00006 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00003 0.00001 0.00000 0.00000 78 2PX 0.00004 0.00008 0.00001 0.00000 0.00000 79 2PY 0.00007 0.00010 0.00006 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 81 3S 0.00119 0.00129 0.00022 0.00000 0.00000 82 3PX 0.00132 0.00088 0.00004 0.00000 -0.00001 83 3PY 0.00003 0.00056 0.00001 0.00000 -0.00001 84 3PZ 0.00000 0.00000 0.00000 -0.00034 0.00000 85 4XX 0.00000 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 N 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 -0.00002 -0.00011 0.00002 0.00000 0.00000 97 3PX 0.00008 0.00001 0.00003 0.00000 0.00000 98 3PY -0.00005 -0.00003 0.00001 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00007 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 -0.00001 0.00001 0.00000 0.00000 0.00000 108 2PX 0.00006 0.00020 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 -0.00003 0.00050 -0.00002 0.00000 0.00000 112 3PX -0.00043 -0.00012 -0.00005 0.00000 0.00000 113 3PY -0.00001 0.00010 -0.00003 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00001 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 N 1S 0.00005 0.00009 0.00000 0.00000 0.00000 122 2S -0.00083 -0.00157 0.00003 0.00000 0.00001 123 2PX -0.00210 -0.00392 0.00004 0.00000 0.00004 124 2PY 0.00005 0.00006 -0.00002 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.00098 0.00000 126 3S -0.00973 -0.01199 -0.00014 0.00000 0.00010 127 3PX -0.01240 -0.01069 -0.00011 0.00000 0.00058 128 3PY -0.00004 -0.00007 0.00011 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.00602 0.00000 130 4XX 0.00013 0.00076 0.00001 0.00000 0.00001 131 4YY -0.00004 -0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00008 0.00007 0.00000 0.00000 0.00000 133 4XY -0.00001 -0.00003 -0.00001 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 0.00000 0.00000 0.00000 0.00000 142 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 143 3PY -0.00001 -0.00001 -0.00001 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3PX -0.00001 -0.00003 0.00000 0.00000 0.00000 158 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 161 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 162 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00000 0.00002 -0.00002 0.00000 0.00000 167 2S 0.00000 -0.00029 0.00023 0.00000 0.00000 168 2PX -0.00294 -0.00134 -0.00159 0.00000 0.00004 169 2PY -0.00332 -0.00297 -0.00009 0.00000 0.00002 170 2PZ 0.00000 0.00000 0.00000 -0.00171 0.00000 171 3S 0.00062 -0.00145 0.00247 0.00000 -0.00002 172 3PX -0.01328 -0.00454 -0.00415 0.00000 0.00068 173 3PY -0.01691 -0.01125 0.00170 0.00000 0.00043 174 3PZ 0.00000 0.00000 0.00000 -0.01047 0.00000 175 4XX -0.00038 0.00006 -0.00024 0.00000 0.00001 176 4YY 0.00013 0.00003 -0.00001 0.00000 0.00000 177 4ZZ 0.00006 0.00001 -0.00001 0.00000 0.00000 178 4XY -0.00031 -0.00012 0.00000 0.00000 0.00001 179 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 181 13 H 1S -0.00025 -0.00051 0.00002 0.00000 0.00000 182 2S -0.00142 -0.00195 0.00030 0.00000 -0.00002 183 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2S 0.00000 0.00001 0.00000 0.00000 0.00000 185 15 H 1S 0.00008 0.00004 0.00020 0.00000 0.00000 186 2S 0.00154 0.00045 0.00251 0.00000 0.00000 187 16 H 1S 0.06252 0.00226 0.06290 0.00000 -0.00092 188 2S -0.01120 -0.00042 0.03479 0.00000 -0.00079 41 42 43 44 45 41 4YY 0.00146 42 4ZZ -0.00012 0.00114 43 4XY 0.00000 0.00000 0.00099 44 4XZ 0.00000 0.00000 0.00000 0.00070 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00026 46 4 C 1S 0.00001 0.00000 -0.00012 0.00000 0.00000 47 2S -0.00035 -0.00046 0.00112 0.00000 0.00000 48 2PX -0.00075 -0.00083 0.00147 0.00000 0.00000 49 2PY -0.00001 -0.00005 0.00047 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00234 0.00026 51 3S -0.00091 0.00067 0.00026 0.00000 0.00000 52 3PX -0.00123 0.00212 -0.00008 0.00000 0.00000 53 3PY -0.00016 -0.00004 0.00031 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00128 0.00011 55 4XX -0.00016 -0.00006 -0.00018 0.00000 0.00000 56 4YY 0.00003 0.00001 -0.00001 0.00000 0.00000 57 4ZZ 0.00001 0.00003 -0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00004 -0.00004 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00002 0.00004 60 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00004 0.00000 0.00007 0.00000 0.00000 63 2PX 0.00005 0.00000 0.00002 0.00000 0.00000 64 2PY 0.00023 -0.00001 0.00032 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00004 0.00003 66 3S 0.00019 -0.00006 0.00009 0.00000 0.00000 67 3PX 0.00012 -0.00022 0.00006 0.00000 0.00000 68 3PY 0.00065 -0.00027 0.00024 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00023 0.00010 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00001 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 N 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 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 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 0.00000 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 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.00002 0.00007 0.00001 0.00000 0.00000 127 3PX -0.00012 0.00006 0.00003 0.00000 0.00000 128 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 0.00000 0.00000 0.00000 0.00000 142 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 161 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 162 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 169 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00001 0.00000 0.00000 0.00000 0.00000 172 3PX -0.00012 0.00002 0.00013 0.00000 0.00000 173 3PY 0.00002 0.00005 0.00001 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00007 0.00002 175 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 182 2S 0.00003 0.00000 -0.00002 0.00000 0.00000 183 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2S 0.00000 0.00000 0.00000 0.00000 0.00000 185 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 186 2S -0.00002 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00656 -0.00094 0.00113 0.00000 0.00000 188 2S 0.00303 -0.00034 0.00012 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.04964 47 2S -0.01412 0.34467 48 2PX 0.00000 0.00000 0.37434 49 2PY 0.00000 0.00000 0.00000 0.44557 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38277 51 3S -0.02148 0.15961 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.02662 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.06782 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.12354 55 4XX -0.00126 -0.00120 0.00000 0.00000 0.00000 56 4YY -0.00134 -0.00256 0.00000 0.00000 0.00000 57 4ZZ -0.00077 -0.01409 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 -0.00069 0.00000 -0.00314 0.00000 62 2S -0.00067 0.01353 0.00001 0.04330 0.00000 63 2PX -0.00002 0.00031 0.00230 0.00087 0.00000 64 2PY -0.00335 0.04796 0.00011 0.10633 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02895 66 3S 0.00086 0.00324 -0.00001 0.02118 0.00000 67 3PX -0.00014 0.00080 0.01757 0.00072 0.00000 68 3PY 0.00193 -0.00113 0.00062 0.00491 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.04215 70 4XX 0.00001 -0.00086 0.00001 -0.00196 0.00000 71 4YY -0.00029 0.00413 0.00011 0.00396 0.00000 72 4ZZ 0.00000 -0.00039 0.00000 -0.00092 0.00000 73 4XY 0.00000 0.00004 0.00154 0.00008 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00010 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00280 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00008 -0.00003 -0.00030 0.00000 78 2PX 0.00000 -0.00009 0.00000 -0.00032 0.00000 79 2PY 0.00000 -0.00023 -0.00005 -0.00061 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00008 81 3S 0.00016 -0.00275 -0.00180 -0.00523 0.00000 82 3PX 0.00014 -0.00164 -0.00005 -0.00341 0.00000 83 3PY 0.00005 -0.00050 -0.00106 0.00291 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00068 85 4XX 0.00000 -0.00001 0.00000 -0.00003 0.00000 86 4YY 0.00000 0.00003 0.00000 0.00013 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00001 0.00002 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 91 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 93 2PX 0.00000 -0.00001 -0.00002 -0.00002 0.00000 94 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 96 3S -0.00002 0.00043 0.00014 -0.00022 0.00000 97 3PX 0.00002 -0.00058 -0.00032 -0.00049 0.00000 98 3PY -0.00003 0.00034 0.00008 0.00013 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00067 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 -0.00009 -0.00037 0.00000 0.00000 108 2PX 0.00000 -0.00044 -0.00112 0.00001 0.00000 109 2PY 0.00000 0.00000 -0.00001 -0.00002 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 111 3S 0.00008 -0.00127 -0.00310 -0.00004 0.00000 112 3PX 0.00022 -0.00142 0.00092 -0.00006 0.00000 113 3PY -0.00001 0.00008 -0.00002 0.00012 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00107 115 4XX 0.00000 0.00002 0.00012 0.00000 0.00000 116 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 N 1S 0.00000 -0.00034 -0.00144 -0.00049 0.00000 122 2S -0.00017 0.00666 0.02207 0.00832 0.00000 123 2PX -0.00103 0.02544 0.04496 0.02401 0.00000 124 2PY -0.00029 0.00687 0.01994 0.00042 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00901 126 3S -0.00172 0.01235 0.04033 0.00909 0.00000 127 3PX -0.00540 0.04012 0.01797 0.01927 0.00000 128 3PY -0.00138 0.01040 0.01683 -0.00265 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.01314 130 4XX -0.00016 0.00190 -0.00027 0.00244 0.00000 131 4YY 0.00000 -0.00021 -0.00029 -0.00024 0.00000 132 4ZZ 0.00000 -0.00046 -0.00078 -0.00011 0.00000 133 4XY -0.00017 0.00150 0.00178 -0.00007 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00205 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00055 136 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 0.00000 0.00000 0.00003 0.00000 142 3PX 0.00000 0.00001 0.00000 0.00003 0.00000 143 3PY 0.00000 0.00002 0.00000 0.00007 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S 0.00000 0.00000 0.00002 0.00000 0.00000 157 3PX 0.00000 0.00004 0.00013 0.00001 0.00000 158 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 161 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 162 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00000 -0.00001 0.00003 0.00000 0.00000 172 3PX 0.00000 0.00003 0.00011 0.00000 0.00000 173 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 175 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00000 -0.00025 -0.00051 -0.00069 0.00000 182 2S 0.00003 -0.00074 -0.00137 -0.00502 0.00000 183 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 185 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 186 2S -0.00001 0.00020 0.00003 0.00058 0.00000 187 16 H 1S 0.00000 -0.00020 -0.00058 -0.00048 0.00000 188 2S 0.00003 -0.00066 -0.00219 -0.00410 0.00000 51 52 53 54 55 51 3S 0.26296 52 3PX 0.00000 0.09916 53 3PY 0.00000 0.00000 0.06117 54 3PZ 0.00000 0.00000 0.00000 0.12964 55 4XX -0.00485 0.00000 0.00000 0.00000 0.00251 56 4YY 0.00090 0.00000 0.00000 0.00000 -0.00051 57 4ZZ -0.00498 0.00000 0.00000 0.00000 -0.00007 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 0.00037 -0.00017 -0.00023 0.00000 0.00001 62 2S 0.00888 0.00075 0.01108 0.00000 -0.00088 63 2PX -0.00005 0.01766 -0.00019 0.00000 0.00001 64 2PY 0.05247 0.00030 0.02155 0.00000 -0.00225 65 2PZ 0.00000 0.00000 0.00000 0.04074 0.00000 66 3S -0.04624 -0.00028 -0.02736 0.00000 -0.00242 67 3PX 0.00037 -0.03588 0.00008 0.00000 -0.00003 68 3PY -0.02127 -0.00103 -0.00019 0.00000 -0.00118 69 3PZ 0.00000 0.00000 0.00000 0.06916 0.00000 70 4XX -0.00314 0.00004 -0.00271 0.00000 0.00004 71 4YY 0.00433 -0.00006 0.00238 0.00000 -0.00003 72 4ZZ -0.00027 -0.00006 -0.00053 0.00000 0.00001 73 4XY 0.00005 -0.00074 0.00002 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00007 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00154 0.00000 76 6 C 1S 0.00011 -0.00001 0.00025 0.00000 0.00000 77 2S -0.00233 0.00038 -0.00417 0.00000 0.00000 78 2PX -0.00065 0.00011 -0.00103 0.00000 0.00000 79 2PY -0.00684 0.00331 -0.00700 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00098 0.00000 81 3S -0.01264 0.00801 -0.01222 0.00000 0.00017 82 3PX -0.00407 -0.00203 -0.00120 0.00000 0.00010 83 3PY 0.00394 0.00473 0.00340 0.00000 -0.00017 84 3PZ 0.00000 0.00000 0.00000 0.00200 0.00000 85 4XX -0.00029 0.00002 -0.00042 0.00000 0.00000 86 4YY 0.00052 -0.00014 0.00065 0.00000 0.00000 87 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 88 4XY -0.00014 -0.00001 -0.00021 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00010 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00032 0.00000 91 7 N 1S 0.00003 0.00004 0.00004 0.00000 0.00000 92 2S -0.00062 -0.00075 -0.00064 0.00000 0.00000 93 2PX -0.00080 -0.00002 -0.00043 0.00000 0.00000 94 2PY -0.00019 -0.00033 -0.00006 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00038 0.00000 96 3S 0.00111 0.00008 0.00032 0.00000 -0.00009 97 3PX -0.00514 0.00041 -0.00076 0.00000 0.00009 98 3PY 0.00059 -0.00101 -0.00004 0.00000 -0.00019 99 3PZ 0.00000 0.00000 0.00000 -0.00192 0.00000 100 4XX -0.00010 0.00013 -0.00012 0.00000 0.00000 101 4YY -0.00001 -0.00025 -0.00001 0.00000 0.00000 102 4ZZ 0.00003 0.00002 0.00002 0.00000 0.00000 103 4XY 0.00002 0.00009 0.00003 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 106 8 C 1S 0.00009 0.00090 0.00001 0.00000 0.00000 107 2S -0.00139 -0.00732 -0.00008 0.00000 0.00005 108 2PX -0.00391 0.00287 0.00012 0.00000 0.00019 109 2PY 0.00004 0.00000 -0.00011 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00154 0.00000 111 3S -0.00187 -0.00395 -0.00013 0.00000 0.00020 112 3PX 0.00477 0.00084 -0.00008 0.00000 -0.00004 113 3PY 0.00023 0.00008 -0.00130 0.00000 -0.00001 114 3PZ 0.00000 0.00000 0.00000 -0.00400 0.00000 115 4XX -0.00031 -0.00038 0.00000 0.00000 0.00002 116 4YY 0.00004 0.00018 0.00000 0.00000 0.00000 117 4ZZ 0.00004 0.00036 0.00000 0.00000 0.00000 118 4XY -0.00001 -0.00001 -0.00008 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 N 1S 0.00113 0.00414 0.00031 0.00000 -0.00011 122 2S -0.01606 -0.03760 -0.00208 0.00000 0.00205 123 2PX 0.01269 -0.00165 0.00231 0.00000 -0.00046 124 2PY 0.00480 0.00273 0.00085 0.00000 0.00323 125 2PZ 0.00000 0.00000 0.00000 0.00520 0.00000 126 3S -0.05209 -0.08573 -0.00764 0.00000 0.00470 127 3PX 0.02293 0.00057 0.00123 0.00000 -0.00034 128 3PY 0.00559 -0.00208 0.00406 0.00000 0.00244 129 3PZ 0.00000 0.00000 0.00000 0.00071 0.00000 130 4XX 0.00132 0.00037 0.00074 0.00000 0.00013 131 4YY -0.00043 -0.00086 -0.00038 0.00000 -0.00026 132 4ZZ 0.00017 0.00211 0.00029 0.00000 -0.00004 133 4XY 0.00052 -0.00003 0.00023 0.00000 -0.00014 134 4XZ 0.00000 0.00000 0.00000 0.00115 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00029 0.00000 136 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00002 -0.00003 0.00005 0.00000 0.00000 138 2PX 0.00004 0.00001 0.00010 0.00000 0.00000 139 2PY 0.00009 -0.00004 0.00016 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 141 3S 0.00026 -0.00016 0.00068 0.00000 0.00000 142 3PX 0.00053 -0.00002 0.00107 0.00000 0.00000 143 3PY 0.00100 -0.00030 0.00138 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 -0.00052 0.00000 145 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 146 4YY 0.00001 -0.00001 0.00001 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00001 0.00000 0.00002 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 153 2PX 0.00013 -0.00015 0.00003 0.00000 0.00000 154 2PY -0.00001 -0.00004 -0.00001 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S -0.00014 0.00013 -0.00003 0.00000 0.00000 157 3PX 0.00144 -0.00092 0.00021 0.00000 -0.00001 158 3PY -0.00019 -0.00029 -0.00012 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00004 0.00000 160 4XX 0.00003 -0.00003 0.00000 0.00000 0.00000 161 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 162 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 163 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PX 0.00014 -0.00007 -0.00003 0.00000 0.00000 169 2PY 0.00002 0.00008 -0.00001 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 171 3S -0.00025 0.00026 0.00001 0.00000 0.00000 172 3PX 0.00125 -0.00025 -0.00022 0.00000 -0.00001 173 3PY 0.00025 0.00059 -0.00013 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00034 0.00000 175 4XX 0.00003 -0.00003 -0.00001 0.00000 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S -0.00352 -0.00485 -0.00098 0.00000 -0.00006 182 2S 0.00112 -0.00172 -0.00413 0.00000 -0.00067 183 14 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 184 2S -0.00034 0.00023 -0.00012 0.00000 0.00000 185 15 H 1S 0.00032 0.00019 0.00049 0.00000 0.00000 186 2S 0.00231 0.00008 0.00302 0.00000 0.00000 187 16 H 1S -0.00388 -0.00788 0.00083 0.00000 -0.00007 188 2S -0.00021 -0.00421 -0.00255 0.00000 -0.00070 56 57 58 59 60 56 4YY 0.00162 57 4ZZ 0.00019 0.00136 58 4XY 0.00000 0.00000 0.00229 59 4XZ 0.00000 0.00000 0.00000 0.00249 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00176 61 5 C 1S -0.00030 0.00000 0.00000 0.00000 0.00000 62 2S 0.00383 -0.00031 0.00001 0.00000 0.00000 63 2PX 0.00005 0.00000 0.00206 0.00000 0.00000 64 2PY 0.00291 -0.00077 0.00016 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00422 66 3S 0.00397 0.00001 -0.00007 0.00000 0.00000 67 3PX 0.00012 -0.00004 -0.00086 0.00000 0.00000 68 3PY 0.00069 0.00006 -0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00280 70 4XX -0.00002 0.00001 -0.00001 0.00000 0.00000 71 4YY -0.00007 -0.00008 -0.00001 0.00000 0.00000 72 4ZZ -0.00007 0.00002 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00025 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00002 0.00000 0.00000 78 2PX 0.00002 0.00000 0.00002 0.00000 0.00000 79 2PY 0.00003 0.00000 0.00006 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 81 3S -0.00014 0.00006 0.00026 0.00000 0.00000 82 3PX -0.00013 0.00001 0.00001 0.00000 0.00000 83 3PY 0.00008 0.00006 0.00018 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00001 0.00012 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 N 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 0.00003 -0.00001 -0.00011 0.00000 0.00000 97 3PX -0.00006 0.00000 -0.00006 0.00000 0.00000 98 3PY 0.00006 0.00000 0.00001 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00003 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 -0.00001 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 111 3S -0.00007 0.00005 0.00001 0.00000 0.00000 112 3PX -0.00004 0.00010 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00006 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 0.00001 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 N 1S 0.00001 0.00000 -0.00015 0.00000 0.00000 122 2S -0.00034 -0.00028 0.00202 0.00000 0.00000 123 2PX -0.00012 -0.00059 0.00371 0.00000 0.00000 124 2PY -0.00015 -0.00022 -0.00006 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00347 0.00116 126 3S -0.00150 -0.00153 0.00191 0.00000 0.00000 127 3PX 0.00001 -0.00187 0.00075 0.00000 0.00000 128 3PY -0.00092 -0.00068 -0.00008 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00385 0.00142 130 4XX -0.00012 -0.00005 -0.00011 0.00000 0.00000 131 4YY 0.00004 0.00001 0.00001 0.00000 0.00000 132 4ZZ 0.00000 0.00003 -0.00006 0.00000 0.00000 133 4XY 0.00001 -0.00004 0.00003 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00006 135 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 136 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 0.00000 0.00000 0.00000 0.00000 142 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 161 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 162 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00011 0.00000 0.00006 0.00000 0.00000 182 2S 0.00066 0.00009 0.00007 0.00000 0.00000 183 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2S 0.00000 0.00000 0.00000 0.00000 0.00000 185 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 186 2S -0.00001 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00006 0.00000 0.00006 0.00000 0.00000 188 2S 0.00053 0.00009 0.00007 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05039 62 2S -0.01280 0.32140 63 2PX 0.00000 0.00000 0.37729 64 2PY 0.00000 0.00000 0.00000 0.41866 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.44169 66 3S -0.02999 0.20698 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.01007 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.02594 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.17033 70 4XX -0.00139 -0.00015 0.00000 0.00000 0.00000 71 4YY -0.00136 -0.00239 0.00000 0.00000 0.00000 72 4ZZ -0.00087 -0.01193 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 -0.00048 -0.00144 -0.00091 0.00000 77 2S -0.00051 0.01202 0.02359 0.01571 0.00000 78 2PX -0.00160 0.02583 0.03039 0.03159 0.00000 79 2PY -0.00077 0.01134 0.02570 0.00462 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01281 81 3S 0.00104 0.00014 0.02562 0.01883 0.00000 82 3PX 0.00118 -0.00762 0.00055 0.00997 0.00000 83 3PY 0.00087 -0.00034 0.01231 0.00076 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.01407 85 4XX -0.00007 0.00087 -0.00061 0.00181 0.00000 86 4YY 0.00001 -0.00030 -0.00015 -0.00073 0.00000 87 4ZZ 0.00000 -0.00021 -0.00036 -0.00016 0.00000 88 4XY -0.00023 0.00297 0.00388 0.00102 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00174 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00154 91 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00008 -0.00025 0.00000 0.00000 93 2PX 0.00000 -0.00027 -0.00072 -0.00001 0.00000 94 2PY 0.00000 0.00000 0.00001 -0.00001 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 96 3S 0.00007 -0.00268 -0.00679 -0.00010 0.00000 97 3PX 0.00021 -0.00478 -0.00708 -0.00009 0.00000 98 3PY 0.00000 0.00008 0.00017 0.00004 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00101 100 4XX 0.00000 0.00006 0.00025 0.00000 0.00000 101 4YY 0.00000 0.00000 -0.00001 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 0.00002 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 -0.00001 0.00000 108 2PX 0.00000 -0.00002 -0.00003 -0.00003 0.00000 109 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 111 3S 0.00001 -0.00025 -0.00050 -0.00046 0.00000 112 3PX 0.00007 -0.00084 -0.00052 -0.00036 0.00000 113 3PY 0.00002 -0.00034 -0.00016 -0.00009 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00035 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 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00004 -0.00003 -0.00013 0.00000 123 2PX 0.00000 -0.00005 -0.00003 -0.00015 0.00000 124 2PY 0.00000 -0.00009 -0.00005 -0.00028 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 126 3S -0.00002 -0.00049 -0.00181 -0.00197 0.00000 127 3PX 0.00002 -0.00069 -0.00069 -0.00128 0.00000 128 3PY -0.00003 -0.00048 -0.00096 -0.00132 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00311 130 4XX 0.00000 -0.00001 0.00000 -0.00003 0.00000 131 4YY 0.00000 0.00002 0.00002 0.00011 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00002 0.00001 0.00011 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 136 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 -0.00001 -0.00002 -0.00005 0.00000 138 2PX 0.00000 -0.00005 -0.00007 -0.00016 0.00000 139 2PY 0.00000 -0.00004 -0.00009 -0.00015 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 141 3S 0.00001 -0.00014 0.00042 -0.00206 0.00000 142 3PX 0.00007 -0.00176 -0.00087 -0.00372 0.00000 143 3PY 0.00003 -0.00061 -0.00073 -0.00266 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00161 145 4XX 0.00000 0.00000 0.00000 0.00002 0.00000 146 4YY 0.00000 0.00000 -0.00002 0.00003 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 161 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 162 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00000 0.00000 0.00002 0.00000 0.00000 172 3PX 0.00000 0.00002 0.00009 0.00000 0.00000 173 3PY 0.00000 0.00001 0.00004 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 175 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 182 2S 0.00000 0.00011 0.00004 0.00039 0.00000 183 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2S -0.00001 0.00019 0.00051 0.00006 0.00000 185 15 H 1S 0.00000 -0.00020 -0.00062 -0.00029 0.00000 186 2S 0.00006 -0.00141 -0.00185 -0.00339 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00014 0.00002 0.00063 0.00000 66 67 68 69 70 66 3S 0.42799 67 3PX 0.00000 0.12887 68 3PY 0.00000 0.00000 0.04778 69 3PZ 0.00000 0.00000 0.00000 0.21031 70 4XX -0.00079 0.00000 0.00000 0.00000 0.00196 71 4YY -0.00334 0.00000 0.00000 0.00000 -0.00038 72 4ZZ -0.00614 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 0.00032 0.00229 0.00038 0.00000 -0.00007 77 2S 0.00932 -0.00997 -0.00018 0.00000 0.00108 78 2PX 0.02643 -0.00036 0.01001 0.00000 -0.00078 79 2PY 0.02222 0.01673 0.00314 0.00000 0.00120 80 2PZ 0.00000 0.00000 0.00000 0.01817 0.00000 81 3S -0.00951 -0.04487 -0.00633 0.00000 0.00082 82 3PX -0.04755 0.00698 -0.00884 0.00000 0.00076 83 3PY -0.00997 -0.01366 0.00087 0.00000 -0.00090 84 3PZ 0.00000 0.00000 0.00000 0.02023 0.00000 85 4XX 0.00234 0.00149 -0.00058 0.00000 0.00011 86 4YY -0.00122 -0.00006 0.00007 0.00000 -0.00015 87 4ZZ 0.00050 0.00074 0.00004 0.00000 -0.00002 88 4XY 0.00315 0.00037 -0.00032 0.00000 -0.00014 89 4XZ 0.00000 0.00000 0.00000 0.00126 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00130 0.00000 91 7 N 1S 0.00007 -0.00020 0.00001 0.00000 0.00000 92 2S -0.00134 0.00254 -0.00015 0.00000 0.00002 93 2PX -0.00708 -0.00307 -0.00026 0.00000 0.00009 94 2PY 0.00007 0.00004 -0.00035 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00056 0.00000 96 3S -0.01940 0.00244 -0.00050 0.00000 0.00037 97 3PX -0.02699 -0.00633 -0.00066 0.00000 0.00097 98 3PY 0.00051 0.00044 -0.00238 0.00000 -0.00002 99 3PZ 0.00000 0.00000 0.00000 -0.00304 0.00000 100 4XX 0.00063 0.00039 0.00000 0.00000 0.00000 101 4YY 0.00005 0.00003 0.00000 0.00000 0.00000 102 4ZZ -0.00004 -0.00022 0.00001 0.00000 0.00000 103 4XY 0.00001 0.00001 -0.00007 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00018 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S -0.00005 -0.00017 0.00000 0.00000 0.00000 107 2S 0.00085 0.00130 -0.00014 0.00000 0.00000 108 2PX -0.00065 -0.00011 -0.00071 0.00000 0.00000 109 2PY 0.00023 -0.00003 0.00015 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00060 0.00000 111 3S 0.00101 -0.00157 -0.00107 0.00000 0.00004 112 3PX 0.00087 0.00192 -0.00217 0.00000 0.00004 113 3PY -0.00153 -0.00324 0.00007 0.00000 0.00003 114 3PZ 0.00000 0.00000 0.00000 -0.00138 0.00000 115 4XX -0.00019 -0.00010 0.00005 0.00000 0.00000 116 4YY 0.00008 0.00010 -0.00001 0.00000 0.00000 117 4ZZ -0.00002 -0.00007 0.00000 0.00000 0.00000 118 4XY -0.00006 0.00000 0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 N 1S 0.00001 -0.00030 0.00007 0.00000 0.00000 122 2S -0.00020 0.00395 -0.00087 0.00000 0.00000 123 2PX -0.00095 0.00052 -0.00077 0.00000 0.00000 124 2PY -0.00261 0.00026 -0.00323 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.00241 0.00000 126 3S -0.00552 0.01320 -0.00065 0.00000 0.00013 127 3PX -0.00293 0.00055 -0.00330 0.00000 0.00008 128 3PY -0.00633 0.00347 -0.00522 0.00000 0.00008 129 3PZ 0.00000 0.00000 0.00000 -0.01477 0.00000 130 4XX -0.00003 -0.00002 -0.00021 0.00000 0.00000 131 4YY 0.00034 0.00020 0.00032 0.00000 0.00000 132 4ZZ -0.00001 -0.00023 0.00002 0.00000 0.00000 133 4XY 0.00003 0.00005 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00012 0.00000 136 10 O 1S 0.00000 -0.00016 -0.00012 0.00000 0.00000 137 2S -0.00032 0.00175 0.00245 0.00000 0.00000 138 2PX -0.00570 -0.00141 -0.00240 0.00000 0.00000 139 2PY -0.00334 -0.00471 0.00160 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 -0.00176 0.00000 141 3S 0.00068 0.00706 0.00483 0.00000 -0.00005 142 3PX -0.02609 -0.00085 -0.00777 0.00000 -0.00003 143 3PY -0.01144 -0.01199 0.00309 0.00000 -0.00014 144 3PZ 0.00000 0.00000 0.00000 -0.00998 0.00000 145 4XX 0.00009 0.00006 -0.00008 0.00000 0.00000 146 4YY -0.00045 -0.00071 0.00023 0.00000 0.00000 147 4ZZ 0.00008 0.00009 -0.00007 0.00000 0.00000 148 4XY -0.00039 -0.00010 -0.00005 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 150 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00000 151 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2PX 0.00001 0.00003 -0.00001 0.00000 0.00000 154 2PY 0.00000 -0.00001 0.00001 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S -0.00005 0.00001 0.00001 0.00000 0.00000 157 3PX 0.00012 0.00039 -0.00016 0.00000 0.00000 158 3PY -0.00007 -0.00022 0.00014 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00012 0.00000 160 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 161 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 162 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 -0.00003 -0.00001 0.00000 0.00000 168 2PX 0.00010 -0.00014 -0.00008 0.00000 0.00000 169 2PY 0.00004 0.00016 0.00000 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 171 3S -0.00029 0.00021 0.00005 0.00000 0.00000 172 3PX 0.00084 -0.00078 -0.00054 0.00000 0.00000 173 3PY 0.00048 0.00123 -0.00008 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00053 0.00000 175 4XX 0.00002 -0.00005 -0.00002 0.00000 0.00000 176 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00014 0.00009 0.00029 0.00000 0.00000 182 2S 0.00112 0.00034 0.00084 0.00000 -0.00001 183 14 H 1S 0.00021 0.00030 0.00005 0.00000 0.00000 184 2S 0.00296 0.00239 0.00031 0.00000 -0.00002 185 15 H 1S -0.00328 -0.00711 0.00221 0.00000 -0.00006 186 2S -0.01051 -0.00125 0.00028 0.00000 -0.00057 187 16 H 1S 0.00024 0.00022 0.00066 0.00000 0.00000 188 2S 0.00057 0.00039 0.00232 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00145 72 4ZZ 0.00013 0.00107 73 4XY 0.00000 0.00000 0.00122 74 4XZ 0.00000 0.00000 0.00000 0.00155 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00082 76 6 C 1S -0.00001 0.00000 -0.00013 0.00000 0.00000 77 2S -0.00001 -0.00027 0.00175 0.00000 0.00000 78 2PX -0.00009 -0.00041 0.00177 0.00000 0.00000 79 2PY -0.00054 -0.00028 0.00017 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00123 0.00022 81 3S -0.00013 0.00012 0.00095 0.00000 0.00000 82 3PX -0.00011 -0.00005 0.00014 0.00000 0.00000 83 3PY 0.00054 0.00016 -0.00016 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00071 0.00014 85 4XX -0.00021 -0.00002 -0.00009 0.00000 0.00000 86 4YY 0.00004 0.00001 -0.00001 0.00000 0.00000 87 4ZZ -0.00001 0.00001 -0.00004 0.00000 0.00000 88 4XY -0.00002 -0.00003 0.00006 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00006 90 4YZ 0.00000 0.00000 0.00000 0.00003 -0.00005 91 7 N 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 0.00001 0.00000 96 3S -0.00001 -0.00001 -0.00001 0.00000 0.00000 97 3PX -0.00019 -0.00002 -0.00001 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00013 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 0.00001 -0.00001 0.00000 0.00000 112 3PX -0.00006 0.00003 0.00003 0.00000 0.00000 113 3PY -0.00001 0.00001 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 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 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00001 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.00008 -0.00004 0.00017 0.00000 0.00000 127 3PX -0.00005 -0.00001 0.00012 0.00000 0.00000 128 3PY 0.00005 -0.00002 0.00015 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00001 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00002 0.00000 0.00001 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00008 0.00000 0.00000 0.00000 0.00000 142 3PX 0.00032 0.00000 0.00002 0.00000 0.00000 143 3PY 0.00046 0.00002 0.00014 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00001 0.00017 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 161 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 162 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 182 2S 0.00001 0.00000 0.00000 0.00000 0.00000 183 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2S 0.00000 0.00000 0.00000 0.00000 0.00000 185 15 H 1S 0.00003 0.00000 0.00008 0.00000 0.00000 186 2S 0.00040 0.00005 0.00016 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05133 77 2S -0.01518 0.35718 78 2PX 0.00000 0.00000 0.38496 79 2PY 0.00000 0.00000 0.00000 0.42958 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.31678 81 3S -0.02267 0.17532 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.03907 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 -0.02668 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.09211 85 4XX -0.00107 -0.00638 0.00000 0.00000 0.00000 86 4YY -0.00125 -0.00169 0.00000 0.00000 0.00000 87 4ZZ -0.00067 -0.01539 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 N 1S 0.00000 -0.00022 -0.00103 -0.00039 0.00000 92 2S -0.00010 0.00495 0.01848 0.00619 0.00000 93 2PX -0.00059 0.01752 0.03488 0.02003 0.00000 94 2PY -0.00023 0.00698 0.01928 0.00224 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00758 96 3S 0.00016 -0.00100 0.03099 0.01461 0.00000 97 3PX -0.00265 0.02369 0.01589 0.02163 0.00000 98 3PY -0.00185 0.01427 0.01717 -0.00084 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.01582 100 4XX -0.00012 0.00166 -0.00097 0.00162 0.00000 101 4YY -0.00001 0.00014 0.00052 -0.00040 0.00000 102 4ZZ 0.00000 -0.00025 -0.00034 -0.00028 0.00000 103 4XY -0.00013 0.00151 0.00137 -0.00011 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00098 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00046 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00003 -0.00008 -0.00013 0.00000 108 2PX 0.00000 -0.00004 -0.00004 -0.00008 0.00000 109 2PY 0.00000 -0.00016 -0.00026 -0.00041 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 111 3S -0.00001 0.00011 -0.00046 -0.00231 0.00000 112 3PX 0.00015 -0.00142 0.00006 -0.00001 0.00000 113 3PY -0.00009 0.00123 0.00068 -0.00077 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00046 115 4XX 0.00000 0.00001 0.00001 0.00001 0.00000 116 4YY 0.00000 -0.00001 -0.00002 -0.00002 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00001 0.00002 0.00002 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 121 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.00001 0.00014 0.00003 -0.00032 0.00000 127 3PX 0.00000 -0.00002 -0.00008 -0.00005 0.00000 128 3PY -0.00001 -0.00002 0.00002 -0.00078 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00035 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 O 1S 0.00000 -0.00030 0.00000 -0.00204 0.00000 137 2S -0.00016 0.00434 0.00008 0.02745 0.00000 138 2PX 0.00000 -0.00010 0.00946 0.00044 0.00000 139 2PY -0.00197 0.04701 0.00032 0.10588 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.02553 141 3S -0.00122 -0.01075 -0.00008 0.01298 0.00000 142 3PX 0.00004 -0.00038 0.01463 0.00050 0.00000 143 3PY -0.00927 0.07124 0.00022 0.05674 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.04831 145 4XX 0.00001 -0.00081 0.00000 -0.00141 0.00000 146 4YY -0.00083 0.00836 0.00005 0.01041 0.00000 147 4ZZ 0.00001 -0.00076 0.00001 -0.00130 0.00000 148 4XY 0.00000 0.00000 0.00330 0.00004 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00545 151 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S 0.00000 0.00000 0.00001 0.00001 0.00000 157 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PY 0.00000 0.00001 0.00005 0.00003 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 161 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 162 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 182 2S 0.00000 -0.00001 0.00000 -0.00002 0.00000 183 14 H 1S 0.00000 -0.00026 -0.00109 -0.00004 0.00000 184 2S 0.00010 -0.00163 -0.00617 0.00030 0.00000 185 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 186 2S 0.00001 -0.00026 -0.00028 0.00002 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.24551 82 3PX 0.00000 0.10491 83 3PY 0.00000 0.00000 0.04872 84 3PZ 0.00000 0.00000 0.00000 0.08492 85 4XX -0.00299 0.00000 0.00000 0.00000 0.00252 86 4YY -0.00439 0.00000 0.00000 0.00000 -0.00049 87 4ZZ -0.00628 0.00000 0.00000 0.00000 0.00035 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 N 1S 0.00117 0.00169 0.00136 0.00000 -0.00008 92 2S -0.01523 -0.01692 -0.01359 0.00000 0.00173 93 2PX 0.00890 -0.00203 0.00287 0.00000 -0.00044 94 2PY 0.00396 -0.00221 0.00042 0.00000 0.00277 95 2PZ 0.00000 0.00000 0.00000 0.00531 0.00000 96 3S -0.06717 -0.05482 -0.03058 0.00000 0.00412 97 3PX 0.00807 0.00094 0.00088 0.00000 0.00018 98 3PY 0.01382 -0.00899 -0.00212 0.00000 0.00206 99 3PZ 0.00000 0.00000 0.00000 0.00745 0.00000 100 4XX 0.00155 -0.00042 0.00019 0.00000 0.00014 101 4YY -0.00009 0.00144 0.00005 0.00000 -0.00016 102 4ZZ 0.00046 0.00067 0.00051 0.00000 -0.00004 103 4XY 0.00052 0.00003 -0.00014 0.00000 -0.00018 104 4XZ 0.00000 0.00000 0.00000 0.00052 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00029 0.00000 106 8 C 1S 0.00008 -0.00011 0.00031 0.00000 0.00000 107 2S -0.00071 0.00125 -0.00261 0.00000 -0.00001 108 2PX -0.00108 -0.00027 -0.00057 0.00000 0.00000 109 2PY -0.00146 -0.00092 0.00060 0.00000 -0.00003 110 2PZ 0.00000 0.00000 0.00000 -0.00059 0.00000 111 3S 0.00335 0.00298 0.00085 0.00000 -0.00016 112 3PX -0.00263 0.00024 -0.00246 0.00000 -0.00004 113 3PY 0.00953 -0.00197 0.00528 0.00000 -0.00013 114 3PZ 0.00000 0.00000 0.00000 -0.00200 0.00000 115 4XX 0.00021 -0.00007 0.00024 0.00000 0.00000 116 4YY -0.00043 -0.00004 -0.00036 0.00000 0.00000 117 4ZZ 0.00005 -0.00003 0.00014 0.00000 0.00000 118 4XY -0.00004 0.00001 -0.00007 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 121 9 N 1S 0.00002 0.00000 0.00007 0.00000 0.00000 122 2S -0.00048 0.00001 -0.00124 0.00000 0.00000 123 2PX -0.00002 -0.00002 -0.00003 0.00000 0.00000 124 2PY -0.00024 0.00000 -0.00057 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.00016 0.00000 126 3S -0.00260 -0.00003 -0.00405 0.00000 0.00002 127 3PX -0.00023 -0.00078 -0.00024 0.00000 0.00000 128 3PY -0.00247 0.00007 -0.00231 0.00000 0.00002 129 3PZ 0.00000 0.00000 0.00000 -0.00108 0.00000 130 4XX 0.00001 0.00000 -0.00006 0.00000 0.00000 131 4YY -0.00010 0.00000 0.00004 0.00000 0.00000 132 4ZZ 0.00003 0.00000 0.00005 0.00000 0.00000 133 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 136 10 O 1S 0.00184 -0.00003 -0.00051 0.00000 0.00001 137 2S -0.02610 0.00034 -0.00766 0.00000 -0.00077 138 2PX 0.00021 0.03770 -0.00031 0.00000 0.00001 139 2PY 0.02477 -0.00001 -0.00774 0.00000 -0.00167 140 2PZ 0.00000 0.00000 0.00000 0.02587 0.00000 141 3S -0.07755 0.00047 -0.00974 0.00000 -0.00343 142 3PX 0.00027 0.08518 -0.00045 0.00000 0.00000 143 3PY 0.04743 0.00000 -0.00286 0.00000 -0.00533 144 3PZ 0.00000 0.00000 0.00000 0.05461 0.00000 145 4XX -0.00060 0.00000 0.00146 0.00000 0.00010 146 4YY 0.00583 -0.00001 -0.00231 0.00000 -0.00026 147 4ZZ -0.00080 0.00001 0.00135 0.00000 0.00003 148 4XY 0.00002 0.00195 -0.00001 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00205 0.00000 151 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 -0.00001 -0.00001 0.00000 0.00000 153 2PX -0.00001 0.00007 -0.00008 0.00000 0.00000 154 2PY 0.00007 -0.00005 0.00008 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S -0.00014 -0.00007 -0.00003 0.00000 0.00000 157 3PX -0.00020 0.00057 -0.00070 0.00000 0.00000 158 3PY 0.00090 -0.00056 0.00076 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 160 4XX 0.00000 0.00001 -0.00002 0.00000 0.00000 161 4YY 0.00001 -0.00001 0.00001 0.00000 0.00000 162 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PX -0.00002 -0.00003 -0.00001 0.00000 0.00000 173 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 182 2S -0.00022 0.00002 0.00007 0.00000 0.00000 183 14 H 1S -0.00287 -0.00089 -0.00074 0.00000 0.00020 184 2S -0.00126 0.00657 -0.00030 0.00000 0.00057 185 15 H 1S -0.00037 -0.00088 0.00003 0.00000 0.00000 186 2S -0.00187 0.00030 -0.00004 0.00000 -0.00002 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S -0.00002 0.00002 0.00003 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00210 87 4ZZ -0.00010 0.00163 88 4XY 0.00000 0.00000 0.00640 89 4XZ 0.00000 0.00000 0.00000 0.00121 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00336 91 7 N 1S 0.00001 0.00000 -0.00019 0.00000 0.00000 92 2S -0.00017 -0.00017 0.00331 0.00000 0.00000 93 2PX 0.00053 -0.00044 0.00534 0.00000 0.00000 94 2PY -0.00036 -0.00014 0.00081 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00209 0.00143 96 3S -0.00012 -0.00075 0.00462 0.00000 0.00000 97 3PX 0.00066 -0.00135 0.00137 0.00000 0.00000 98 3PY -0.00098 -0.00063 -0.00039 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00265 0.00194 100 4XX -0.00016 -0.00003 -0.00016 0.00000 0.00000 101 4YY 0.00002 -0.00001 -0.00004 0.00000 0.00000 102 4ZZ 0.00000 0.00001 -0.00006 0.00000 0.00000 103 4XY 0.00002 -0.00005 0.00003 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00001 105 4YZ 0.00000 0.00000 0.00000 -0.00004 -0.00002 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00002 0.00000 -0.00001 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00005 0.00000 -0.00002 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00010 0.00001 -0.00015 0.00000 0.00000 112 3PX 0.00011 0.00006 -0.00003 0.00000 0.00000 113 3PY -0.00007 -0.00002 -0.00007 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00003 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 0.00001 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 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.00010 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00001 0.00000 -0.00001 0.00000 0.00000 128 3PY -0.00006 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 O 1S -0.00078 0.00000 0.00000 0.00000 0.00000 137 2S 0.00837 -0.00049 0.00002 0.00000 0.00000 138 2PX 0.00004 -0.00001 0.00960 0.00000 0.00000 139 2PY 0.00108 -0.00116 0.00009 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00680 141 3S 0.01223 -0.00170 0.00000 0.00000 0.00000 142 3PX 0.00005 -0.00002 0.00976 0.00000 0.00000 143 3PY 0.00057 -0.00353 0.00002 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00706 145 4XX -0.00014 0.00002 0.00000 0.00000 0.00000 146 4YY -0.00013 -0.00026 0.00001 0.00000 0.00000 147 4ZZ -0.00010 0.00006 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00071 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00077 151 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 161 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 162 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 182 2S 0.00000 0.00000 0.00000 0.00000 0.00000 183 14 H 1S -0.00002 0.00000 -0.00002 0.00000 0.00000 184 2S -0.00026 0.00014 -0.00015 0.00000 0.00000 185 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 186 2S 0.00002 0.00000 0.00002 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 N 1S 2.05999 92 2S -0.02554 0.38258 93 2PX 0.00000 0.00000 0.50543 94 2PY 0.00000 0.00000 0.00000 0.48488 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.65524 96 3S -0.04273 0.41010 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.14392 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.13237 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.26423 100 4XX -0.00095 0.00222 0.00000 0.00000 0.00000 101 4YY -0.00085 -0.00033 0.00000 0.00000 0.00000 102 4ZZ -0.00041 -0.01155 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 -0.00016 -0.00001 -0.00116 0.00000 107 2S -0.00031 0.00680 0.00022 0.03133 0.00000 108 2PX -0.00003 0.00030 0.00101 0.00148 0.00000 109 2PY -0.00163 0.02671 0.00076 0.07989 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01100 111 3S 0.00079 -0.01008 0.00000 0.01725 0.00000 112 3PX 0.00008 -0.00080 0.00292 0.00153 0.00000 113 3PY 0.00242 -0.02317 -0.00074 -0.00082 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00945 115 4XX 0.00001 -0.00069 0.00005 -0.00180 0.00000 116 4YY -0.00031 0.00544 0.00037 0.00696 0.00000 117 4ZZ 0.00000 -0.00020 0.00000 -0.00060 0.00000 118 4XY -0.00002 0.00030 0.00207 0.00090 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00017 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00436 121 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00002 -0.00001 -0.00008 0.00000 123 2PX 0.00000 -0.00003 -0.00001 -0.00010 0.00000 124 2PY 0.00000 -0.00005 -0.00002 -0.00020 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 126 3S 0.00005 -0.00100 -0.00033 -0.00471 0.00000 127 3PX 0.00007 -0.00125 -0.00010 -0.00342 0.00000 128 3PY 0.00001 -0.00027 -0.00074 -0.00280 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00001 0.00000 0.00006 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00001 0.00000 0.00004 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 136 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 138 2PX 0.00000 -0.00003 -0.00003 -0.00007 0.00000 139 2PY 0.00000 -0.00002 -0.00003 -0.00006 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 141 3S 0.00002 -0.00050 0.00020 -0.00106 0.00000 142 3PX 0.00008 -0.00172 -0.00068 -0.00265 0.00000 143 3PY 0.00005 -0.00097 -0.00064 -0.00209 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00137 145 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 146 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00001 -0.00001 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 153 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 154 2PY 0.00000 -0.00004 -0.00004 -0.00014 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 156 3S 0.00001 -0.00036 -0.00079 0.00006 0.00000 157 3PX -0.00001 0.00026 -0.00013 0.00050 0.00000 158 3PY 0.00012 -0.00245 -0.00171 -0.00417 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00165 160 4XX 0.00000 0.00000 0.00001 -0.00001 0.00000 161 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 162 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 4XY 0.00000 0.00000 -0.00001 0.00001 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 182 2S 0.00000 0.00010 0.00000 0.00034 0.00000 183 14 H 1S -0.00186 0.02966 0.06954 0.02536 0.00000 184 2S 0.00030 -0.00442 0.02002 0.00656 0.00000 185 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 186 2S 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 0.88512 97 3PX 0.00000 0.16374 98 3PY 0.00000 0.00000 0.15244 99 3PZ 0.00000 0.00000 0.00000 0.39978 100 4XX 0.00055 0.00000 0.00000 0.00000 0.00121 101 4YY -0.00442 0.00000 0.00000 0.00000 -0.00005 102 4ZZ -0.01605 0.00000 0.00000 0.00000 -0.00004 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 -0.00058 -0.00007 -0.00480 0.00000 0.00000 107 2S 0.00469 0.00077 0.04266 0.00000 -0.00044 108 2PX 0.00143 0.00783 0.00105 0.00000 0.00002 109 2PY 0.03536 -0.00020 0.03834 0.00000 -0.00080 110 2PZ 0.00000 0.00000 0.00000 0.02240 0.00000 111 3S -0.04684 0.00100 0.02231 0.00000 -0.00095 112 3PX 0.00036 -0.00002 0.00258 0.00000 -0.00008 113 3PY -0.08793 -0.00105 -0.00486 0.00000 0.00036 114 3PZ 0.00000 0.00000 0.00000 0.01692 0.00000 115 4XX -0.00633 -0.00010 -0.00702 0.00000 0.00004 116 4YY 0.01392 0.00021 0.00704 0.00000 -0.00007 117 4ZZ -0.00078 0.00000 -0.00166 0.00000 0.00001 118 4XY 0.00053 0.00135 0.00028 0.00000 0.00002 119 4XZ 0.00000 0.00000 0.00000 0.00022 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00523 0.00000 121 9 N 1S 0.00004 -0.00004 0.00015 0.00000 0.00000 122 2S -0.00097 0.00059 -0.00281 0.00000 0.00000 123 2PX -0.00175 0.00001 -0.00224 0.00000 0.00000 124 2PY -0.00289 0.00000 -0.00429 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 126 3S -0.01368 0.00297 -0.02430 0.00000 0.00013 127 3PX -0.01006 0.00003 -0.01067 0.00000 0.00008 128 3PY -0.00776 -0.00012 -0.00879 0.00000 0.00007 129 3PZ 0.00000 0.00000 0.00000 -0.00549 0.00000 130 4XX 0.00006 -0.00004 0.00009 0.00000 0.00000 131 4YY 0.00032 0.00007 0.00071 0.00000 0.00000 132 4ZZ -0.00001 -0.00004 0.00001 0.00000 0.00000 133 4XY 0.00000 0.00001 0.00011 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00006 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00011 0.00000 136 10 O 1S 0.00000 -0.00003 0.00008 0.00000 0.00000 137 2S -0.00011 0.00020 -0.00106 0.00000 0.00000 138 2PX -0.00426 -0.00086 -0.00359 0.00000 0.00000 139 2PY -0.00250 -0.00221 0.00043 0.00000 -0.00001 140 2PZ 0.00000 0.00000 0.00000 -0.00187 0.00000 141 3S -0.00103 0.00280 -0.00620 0.00000 0.00000 142 3PX -0.02133 -0.00080 -0.01303 0.00000 0.00004 143 3PY -0.01034 -0.00549 -0.00058 0.00000 -0.00016 144 3PZ 0.00000 0.00000 0.00000 -0.01082 0.00000 145 4XX 0.00014 -0.00001 0.00006 0.00000 0.00000 146 4YY -0.00028 -0.00029 0.00027 0.00000 0.00000 147 4ZZ 0.00009 0.00001 -0.00001 0.00000 0.00000 148 4XY -0.00032 -0.00001 -0.00018 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 150 4YZ 0.00000 0.00000 0.00000 -0.00014 0.00000 151 11 O 1S 0.00000 0.00005 -0.00002 0.00000 0.00000 152 2S 0.00003 -0.00059 0.00008 0.00000 0.00000 153 2PX 0.00120 0.00053 0.00143 0.00000 0.00000 154 2PY -0.00737 -0.00120 -0.00722 0.00000 0.00001 155 2PZ 0.00000 0.00000 0.00000 -0.00215 0.00000 156 3S 0.00025 -0.00496 0.00297 0.00000 -0.00002 157 3PX 0.00687 0.00057 0.00623 0.00000 -0.00006 158 3PY -0.03437 -0.00573 -0.02100 0.00000 0.00032 159 3PZ 0.00000 0.00000 0.00000 -0.01280 0.00000 160 4XX 0.00024 0.00018 0.00010 0.00000 0.00000 161 4YY -0.00041 -0.00002 -0.00035 0.00000 0.00000 162 4ZZ 0.00006 0.00000 -0.00004 0.00000 0.00000 163 4XY -0.00033 -0.00001 -0.00015 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 -0.00010 0.00000 165 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00007 0.00001 0.00020 0.00000 0.00000 182 2S 0.00170 -0.00002 0.00318 0.00000 -0.00001 183 14 H 1S 0.05149 0.05756 0.01878 0.00000 0.00431 184 2S -0.03892 0.02878 0.00790 0.00000 0.00243 185 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 186 2S 0.00007 0.00007 0.00001 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4YY 0.00095 102 4ZZ 0.00004 0.00101 103 4XY 0.00000 0.00000 0.00111 104 4XZ 0.00000 0.00000 0.00000 0.00025 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00043 106 8 C 1S -0.00029 0.00000 -0.00001 0.00000 0.00000 107 2S 0.00380 -0.00030 0.00017 0.00000 0.00000 108 2PX 0.00001 -0.00003 0.00143 0.00000 0.00000 109 2PY 0.00164 -0.00072 0.00015 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00005 0.00168 111 3S 0.00208 0.00040 0.00008 0.00000 0.00000 112 3PX 0.00005 0.00003 -0.00012 0.00000 0.00000 113 3PY 0.00129 0.00099 0.00006 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00003 0.00076 115 4XX 0.00002 0.00001 0.00000 0.00000 0.00000 116 4YY -0.00018 -0.00013 -0.00007 0.00000 0.00000 117 4ZZ -0.00010 0.00002 -0.00001 0.00000 0.00000 118 4XY -0.00002 -0.00001 -0.00024 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 121 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00001 0.00000 0.00001 0.00000 0.00000 123 2PX 0.00002 0.00000 0.00001 0.00000 0.00000 124 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 126 3S 0.00023 0.00000 0.00006 0.00000 0.00000 127 3PX 0.00019 0.00003 0.00003 0.00000 0.00000 128 3PY 0.00036 -0.00006 0.00018 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00013 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00002 0.00000 0.00001 0.00000 0.00000 139 2PY 0.00004 0.00000 0.00003 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 0.00002 0.00000 0.00000 0.00000 142 3PX 0.00049 0.00004 0.00005 0.00000 0.00000 143 3PY 0.00053 0.00004 0.00031 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00003 0.00012 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 154 2PY 0.00003 0.00000 0.00004 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S 0.00001 0.00001 0.00000 0.00000 0.00000 157 3PX 0.00004 -0.00001 0.00008 0.00000 0.00000 158 3PY 0.00042 0.00010 0.00049 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00003 0.00010 160 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 161 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 162 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 182 2S -0.00001 0.00000 0.00000 0.00000 0.00000 183 14 H 1S -0.00044 -0.00078 0.00326 0.00000 0.00000 184 2S -0.00019 0.00001 0.00030 0.00000 0.00000 185 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 186 2S 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 8 C 1S 2.04914 107 2S -0.01558 0.36767 108 2PX 0.00000 0.00000 0.41285 109 2PY 0.00000 0.00000 0.00000 0.38820 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.32764 111 3S -0.01214 0.11113 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 -0.00752 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.01821 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.08763 115 4XX -0.00116 -0.00343 0.00000 0.00000 0.00000 116 4YY -0.00109 -0.00531 0.00000 0.00000 0.00000 117 4ZZ -0.00065 -0.01662 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 N 1S 0.00000 -0.00027 -0.00117 -0.00040 0.00000 122 2S -0.00013 0.00587 0.01984 0.00721 0.00000 123 2PX -0.00073 0.02103 0.03876 0.01865 0.00000 124 2PY -0.00027 0.00739 0.02070 0.00109 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00931 126 3S -0.00154 0.01198 0.03282 0.00854 0.00000 127 3PX -0.00296 0.02910 0.01477 0.01784 0.00000 128 3PY -0.00152 0.01146 0.01950 -0.00253 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.02013 130 4XX -0.00013 0.00192 -0.00114 0.00171 0.00000 131 4YY 0.00000 -0.00024 0.00020 -0.00020 0.00000 132 4ZZ 0.00000 -0.00030 -0.00049 -0.00008 0.00000 133 4XY -0.00012 0.00143 0.00141 -0.00004 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00138 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00029 136 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 0.00000 0.00000 0.00001 0.00000 142 3PX 0.00000 0.00001 0.00000 0.00004 0.00000 143 3PY 0.00000 0.00001 0.00000 0.00006 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.00000 -0.00031 -0.00161 -0.00044 0.00000 152 2S -0.00019 0.00467 0.02171 0.00601 0.00000 153 2PX -0.00163 0.03928 0.05348 0.03210 0.00000 154 2PY -0.00045 0.01082 0.03274 0.00015 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.02587 156 3S -0.00097 -0.01273 0.00400 0.00068 0.00000 157 3PX -0.00739 0.05908 0.02121 0.02545 0.00000 158 3PY -0.00202 0.01619 0.02636 0.00204 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.04894 160 4XX -0.00048 0.00549 0.00333 0.00496 0.00000 161 4YY 0.00004 -0.00004 0.00122 -0.00008 0.00000 162 4ZZ 0.00001 -0.00072 -0.00103 -0.00028 0.00000 163 4XY -0.00044 0.00265 0.00390 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00444 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00121 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00000 -0.00031 -0.00047 -0.00066 0.00000 182 2S 0.00015 -0.00283 -0.00118 -0.00471 0.00000 183 14 H 1S 0.00000 -0.00038 -0.00002 -0.00115 0.00000 184 2S 0.00019 -0.00311 -0.00103 -0.00348 0.00000 185 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 186 2S 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.09071 112 3PX 0.00000 0.03434 113 3PY 0.00000 0.00000 0.08517 114 3PZ 0.00000 0.00000 0.00000 0.07487 115 4XX -0.00269 0.00000 0.00000 0.00000 0.00469 116 4YY -0.00225 0.00000 0.00000 0.00000 -0.00132 117 4ZZ -0.00402 0.00000 0.00000 0.00000 0.00003 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 N 1S 0.00052 0.00162 0.00052 0.00000 -0.00014 122 2S -0.00706 -0.01583 -0.00513 0.00000 0.00292 123 2PX 0.00762 -0.00092 -0.00376 0.00000 0.00157 124 2PY 0.00301 0.00309 0.00201 0.00000 0.00359 125 2PZ 0.00000 0.00000 0.00000 0.00614 0.00000 126 3S -0.02516 -0.05095 -0.03267 0.00000 0.01051 127 3PX 0.01017 0.00010 -0.01063 0.00000 0.00298 128 3PY 0.00227 0.00022 0.00705 0.00000 0.00358 129 3PZ 0.00000 0.00000 0.00000 0.01043 0.00000 130 4XX 0.00126 0.00125 0.00101 0.00000 -0.00008 131 4YY -0.00075 -0.00078 0.00013 0.00000 -0.00020 132 4ZZ 0.00027 0.00070 0.00020 0.00000 -0.00006 133 4XY 0.00032 0.00003 0.00010 0.00000 -0.00001 134 4XZ 0.00000 0.00000 0.00000 0.00069 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00011 0.00000 136 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 138 2PX 0.00002 0.00001 0.00001 0.00000 0.00000 139 2PY 0.00005 -0.00002 0.00007 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 141 3S -0.00016 0.00001 -0.00014 0.00000 0.00000 142 3PX 0.00032 0.00004 0.00006 0.00000 0.00000 143 3PY 0.00054 -0.00013 0.00051 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.00107 -0.00013 -0.00002 0.00000 -0.00042 152 2S -0.01811 -0.00656 -0.00212 0.00000 0.00448 153 2PX 0.01447 -0.00309 0.00966 0.00000 -0.00542 154 2PY 0.00437 0.00853 0.02328 0.00000 0.00749 155 2PZ 0.00000 0.00000 0.00000 0.02526 0.00000 156 3S -0.05678 -0.00811 -0.00324 0.00000 0.00762 157 3PX 0.02779 0.00455 0.01610 0.00000 -0.00522 158 3PY 0.00828 0.01448 0.06075 0.00000 0.00736 159 3PZ 0.00000 0.00000 0.00000 0.05424 0.00000 160 4XX 0.00294 -0.00192 0.00199 0.00000 -0.00045 161 4YY 0.00055 0.00203 -0.00107 0.00000 0.00021 162 4ZZ -0.00037 0.00064 0.00013 0.00000 -0.00004 163 4XY 0.00041 0.00001 0.00078 0.00000 0.00020 164 4XZ 0.00000 0.00000 0.00000 0.00157 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00043 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S -0.00249 -0.00317 0.00120 0.00000 -0.00006 182 2S -0.00463 0.00027 0.00922 0.00000 -0.00092 183 14 H 1S -0.00389 0.00210 -0.00530 0.00000 0.00000 184 2S -0.00533 0.00256 0.00354 0.00000 0.00050 185 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 186 2S -0.00001 -0.00001 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S -0.00003 -0.00004 -0.00001 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00505 117 4ZZ 0.00024 0.00175 118 4XY 0.00000 0.00000 0.00476 119 4XZ 0.00000 0.00000 0.00000 0.00328 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00238 121 9 N 1S 0.00003 0.00000 -0.00019 0.00000 0.00000 122 2S -0.00072 -0.00019 0.00297 0.00000 0.00000 123 2PX -0.00130 -0.00038 0.00500 0.00000 0.00000 124 2PY -0.00031 -0.00017 0.00017 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00345 0.00069 126 3S -0.00560 -0.00103 0.00356 0.00000 0.00000 127 3PX -0.00407 -0.00105 0.00111 0.00000 0.00000 128 3PY -0.00136 -0.00058 -0.00031 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00432 0.00078 130 4XX -0.00004 -0.00005 -0.00029 0.00000 0.00000 131 4YY 0.00005 0.00000 0.00001 0.00000 0.00000 132 4ZZ 0.00001 0.00002 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00003 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 136 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 0.00000 0.00000 0.00000 0.00000 142 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.00004 0.00000 -0.00043 0.00000 0.00000 152 2S -0.00083 -0.00052 0.00410 0.00000 0.00000 153 2PX 0.00042 -0.00085 0.00646 0.00000 0.00000 154 2PY 0.00040 -0.00024 -0.00032 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00576 0.00171 156 3S -0.00131 -0.00175 0.00257 0.00000 0.00000 157 3PX 0.00181 -0.00252 0.00131 0.00000 0.00000 158 3PY -0.00285 -0.00071 0.00199 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00587 0.00177 160 4XX 0.00007 -0.00015 0.00030 0.00000 0.00000 161 4YY -0.00007 0.00001 0.00001 0.00000 0.00000 162 4ZZ 0.00003 0.00006 -0.00007 0.00000 0.00000 163 4XY 0.00001 -0.00010 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00046 0.00021 165 4YZ 0.00000 0.00000 0.00000 0.00019 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00018 0.00000 0.00007 0.00000 0.00000 182 2S 0.00138 0.00009 -0.00020 0.00000 0.00000 183 14 H 1S 0.00007 0.00000 0.00015 0.00000 0.00000 184 2S -0.00051 0.00011 0.00038 0.00000 0.00000 185 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 186 2S 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 9 N 1S 2.05880 122 2S -0.02464 0.37185 123 2PX 0.00000 0.00000 0.47709 124 2PY 0.00000 0.00000 0.00000 0.50038 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.67943 126 3S -0.04217 0.39936 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.13661 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.12735 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.27160 130 4XX -0.00079 -0.00183 0.00000 0.00000 0.00000 131 4YY -0.00102 0.00418 0.00000 0.00000 0.00000 132 4ZZ -0.00038 -0.01228 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 0.00000 0.00000 0.00000 0.00000 142 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 153 2PX 0.00000 -0.00005 -0.00020 0.00000 0.00000 154 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 156 3S 0.00001 -0.00028 -0.00094 0.00006 0.00000 157 3PX 0.00012 -0.00253 -0.00572 -0.00004 0.00000 158 3PY 0.00001 -0.00015 -0.00030 0.00022 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00153 160 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 161 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 162 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S -0.00197 0.03043 0.00045 0.09418 0.00000 182 2S -0.00014 -0.00005 -0.00014 0.02669 0.00000 183 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2S 0.00000 0.00009 0.00014 0.00015 0.00000 185 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 186 2S 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 -0.00010 -0.00018 0.00008 0.00000 126 127 128 129 130 126 3S 0.83148 127 3PX 0.00000 0.15989 128 3PY 0.00000 0.00000 0.12887 129 3PZ 0.00000 0.00000 0.00000 0.40917 130 4XX -0.00612 0.00000 0.00000 0.00000 0.00121 131 4YY 0.00549 0.00000 0.00000 0.00000 -0.00020 132 4ZZ -0.01762 0.00000 0.00000 0.00000 0.00008 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 142 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 143 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00006 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.00000 0.00003 -0.00001 0.00000 0.00000 152 2S -0.00009 -0.00035 0.00006 0.00000 0.00001 153 2PX -0.00648 -0.00597 -0.00029 0.00000 0.00011 154 2PY -0.00048 -0.00054 0.00036 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 -0.00204 0.00000 156 3S 0.00019 -0.00186 0.00050 0.00000 -0.00002 157 3PX -0.02937 -0.01891 -0.00073 0.00000 0.00149 158 3PY -0.00235 -0.00191 0.00219 0.00000 0.00005 159 3PZ 0.00000 0.00000 0.00000 -0.01166 0.00000 160 4XX -0.00078 -0.00028 -0.00003 0.00000 0.00004 161 4YY 0.00026 0.00019 0.00000 0.00000 0.00000 162 4ZZ 0.00004 0.00003 0.00000 0.00000 0.00000 163 4XY -0.00003 -0.00002 -0.00003 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PX -0.00001 -0.00002 0.00000 0.00000 0.00000 173 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.05874 -0.00038 0.07046 0.00000 -0.00105 182 2S -0.01883 -0.00077 0.03516 0.00000 -0.00113 183 14 H 1S 0.00008 0.00011 0.00013 0.00000 0.00000 184 2S 0.00154 0.00140 0.00132 0.00000 -0.00001 185 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 186 2S 0.00000 -0.00002 -0.00002 0.00000 0.00000 187 16 H 1S -0.00023 -0.00045 0.00004 0.00000 0.00000 188 2S -0.00116 -0.00142 0.00032 0.00000 -0.00003 131 132 133 134 135 131 4YY 0.00157 132 4ZZ -0.00010 0.00117 133 4XY 0.00000 0.00000 0.00069 134 4XZ 0.00000 0.00000 0.00000 0.00072 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 136 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 0.00000 0.00000 0.00000 0.00000 142 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 156 3S 0.00001 0.00001 0.00000 0.00000 0.00000 157 3PX -0.00016 0.00007 -0.00002 0.00000 0.00000 158 3PY 0.00000 0.00001 0.00005 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00015 0.00000 160 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 161 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 162 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00786 -0.00090 0.00008 0.00000 0.00000 182 2S 0.00347 -0.00020 0.00001 0.00000 0.00000 183 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2S -0.00001 0.00000 0.00000 0.00000 0.00000 185 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 186 2S 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00003 0.00000 -0.00001 0.00000 0.00000 136 137 138 139 140 136 10 O 1S 2.07826 137 2S -0.04238 0.49808 138 2PX 0.00000 0.00000 0.79436 139 2PY 0.00000 0.00000 0.00000 0.58265 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.61237 141 3S -0.04027 0.45314 0.00000 0.00000 0.00000 142 3PX 0.00000 0.00000 0.26791 0.00000 0.00000 143 3PY 0.00000 0.00000 0.00000 0.16042 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.20678 145 4XX -0.00040 -0.00587 0.00000 0.00000 0.00000 146 4YY -0.00035 -0.00641 0.00000 0.00000 0.00000 147 4ZZ -0.00044 -0.00450 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 161 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 162 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 182 2S 0.00000 0.00000 0.00000 0.00000 0.00000 183 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2S -0.00002 0.00027 0.00143 -0.00062 0.00000 185 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 186 2S 0.00000 0.00006 0.00038 -0.00001 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 3S 0.74674 142 3PX 0.00000 0.36117 143 3PY 0.00000 0.00000 0.17764 144 3PZ 0.00000 0.00000 0.00000 0.28093 145 4XX -0.00795 0.00000 0.00000 0.00000 0.00058 146 4YY -0.01597 0.00000 0.00000 0.00000 -0.00009 147 4ZZ -0.00579 0.00000 0.00000 0.00000 0.00017 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 161 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 162 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 182 2S 0.00000 0.00000 0.00000 0.00000 0.00000 183 14 H 1S -0.00022 -0.00009 -0.00037 0.00000 0.00000 184 2S 0.00147 0.00694 -0.00258 0.00000 0.00004 185 15 H 1S 0.00000 0.00002 0.00001 0.00000 0.00000 186 2S 0.00068 0.00298 -0.00004 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 4YY 0.00318 147 4ZZ -0.00010 0.00045 148 4XY 0.00000 0.00000 0.00177 149 4XZ 0.00000 0.00000 0.00000 0.00001 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00220 151 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 161 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 162 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 182 2S 0.00000 0.00000 0.00000 0.00000 0.00000 183 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2S -0.00011 0.00001 0.00004 0.00000 0.00000 185 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 186 2S -0.00001 0.00000 0.00001 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 11 O 1S 2.07823 152 2S -0.04223 0.49753 153 2PX 0.00000 0.00000 0.62369 154 2PY 0.00000 0.00000 0.00000 0.73884 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.62936 156 3S -0.04017 0.44898 0.00000 0.00000 0.00000 157 3PX 0.00000 0.00000 0.17894 0.00000 0.00000 158 3PY 0.00000 0.00000 0.00000 0.23725 0.00000 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.21260 160 4XX -0.00036 -0.00616 0.00000 0.00000 0.00000 161 4YY -0.00040 -0.00562 0.00000 0.00000 0.00000 162 4ZZ -0.00043 -0.00458 0.00000 0.00000 0.00000 163 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 182 2S -0.00002 0.00040 0.00004 0.00090 0.00000 183 14 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 184 2S -0.00002 0.00030 -0.00021 0.00062 0.00000 185 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 186 2S 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 3S 0.74060 157 3PX 0.00000 0.20776 158 3PY 0.00000 0.00000 0.30549 159 3PZ 0.00000 0.00000 0.00000 0.28814 160 4XX -0.01485 0.00000 0.00000 0.00000 0.00293 161 4YY -0.00902 0.00000 0.00000 0.00000 -0.00015 162 4ZZ -0.00553 0.00000 0.00000 0.00000 -0.00005 163 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S -0.00021 -0.00055 0.00001 0.00000 0.00000 182 2S 0.00174 0.00048 0.00412 0.00000 -0.00003 183 14 H 1S -0.00026 -0.00006 -0.00056 0.00000 0.00000 184 2S 0.00143 -0.00096 0.00303 0.00000 -0.00007 185 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 186 2S 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 4YY 0.00129 162 4ZZ 0.00010 0.00042 163 4XY 0.00000 0.00000 0.00160 164 4XZ 0.00000 0.00000 0.00000 0.00183 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00048 166 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 3S 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 176 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 177 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 182 2S -0.00004 0.00001 0.00006 0.00000 0.00000 183 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2S 0.00005 0.00002 -0.00001 0.00000 0.00000 185 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 186 2S 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 12 O 1S 2.07802 167 2S -0.04223 0.49733 168 2PX 0.00000 0.00000 0.57710 169 2PY 0.00000 0.00000 0.00000 0.77293 170 2PZ 0.00000 0.00000 0.00000 0.00000 0.64159 171 3S -0.03969 0.44662 0.00000 0.00000 0.00000 172 3PX 0.00000 0.00000 0.15774 0.00000 0.00000 173 3PY 0.00000 0.00000 0.00000 0.25484 0.00000 174 3PZ 0.00000 0.00000 0.00000 0.00000 0.21697 175 4XX -0.00035 -0.00636 0.00000 0.00000 0.00000 176 4YY -0.00041 -0.00543 0.00000 0.00000 0.00000 177 4ZZ -0.00044 -0.00463 0.00000 0.00000 0.00000 178 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 182 2S 0.00000 0.00000 0.00000 0.00000 0.00000 183 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2S 0.00000 0.00000 0.00000 0.00000 0.00000 185 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 186 2S -0.00001 0.00016 -0.00020 0.00049 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S -0.00001 0.00020 -0.00016 0.00069 0.00000 171 172 173 174 175 171 3S 0.72653 172 3PX 0.00000 0.17356 173 3PY 0.00000 0.00000 0.33477 174 3PZ 0.00000 0.00000 0.00000 0.29483 175 4XX -0.01625 0.00000 0.00000 0.00000 0.00328 176 4YY -0.00692 0.00000 0.00000 0.00000 -0.00011 177 4ZZ -0.00558 0.00000 0.00000 0.00000 -0.00011 178 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 182 2S 0.00000 0.00000 0.00000 0.00000 0.00000 183 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2S 0.00000 0.00000 0.00000 0.00000 0.00000 185 15 H 1S -0.00010 -0.00013 -0.00005 0.00000 0.00000 186 2S 0.00048 -0.00116 0.00282 0.00000 -0.00002 187 16 H 1S -0.00009 -0.00016 -0.00003 0.00000 0.00000 188 2S 0.00077 -0.00081 0.00373 0.00000 -0.00003 176 177 178 179 180 176 4YY 0.00057 177 4ZZ 0.00016 0.00046 178 4XY 0.00000 0.00000 0.00183 179 4XZ 0.00000 0.00000 0.00000 0.00224 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 181 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 182 2S 0.00000 0.00000 0.00000 0.00000 0.00000 183 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2S 0.00000 0.00000 0.00000 0.00000 0.00000 185 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 186 2S 0.00002 0.00001 0.00001 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00001 0.00001 0.00002 0.00000 0.00000 181 182 183 184 185 181 13 H 1S 0.20157 182 2S 0.05435 0.05119 183 14 H 1S 0.00000 0.00000 0.20064 184 2S 0.00000 -0.00012 0.05217 0.05413 185 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.20011 186 2S 0.00000 0.00000 0.00000 0.00000 0.05240 187 16 H 1S 0.00000 0.00015 0.00000 0.00000 0.00000 188 2S 0.00016 0.00116 0.00000 0.00000 0.00000 186 187 188 186 2S 0.04812 187 16 H 1S 0.00000 0.20176 188 2S -0.00008 0.05611 0.05084 Gross orbital populations: 1 1 1 N 1S 1.99157 2 2S 0.75513 3 2PX 0.78849 4 2PY 0.81807 5 2PZ 0.97502 6 3S 0.95988 7 3PX 0.38822 8 3PY 0.36721 9 3PZ 0.68432 10 4XX 0.00342 11 4YY 0.01765 12 4ZZ -0.02838 13 4XY 0.01114 14 4XZ 0.00685 15 4YZ 0.00252 16 2 C 1S 1.99195 17 2S 0.72028 18 2PX 0.74460 19 2PY 0.65819 20 2PZ 0.57424 21 3S 0.12959 22 3PX -0.07044 23 3PY 0.11071 24 3PZ 0.28866 25 4XX 0.01690 26 4YY -0.00433 27 4ZZ -0.03244 28 4XY 0.05919 29 4XZ 0.02926 30 4YZ 0.01169 31 3 N 1S 1.99160 32 2S 0.75822 33 2PX 0.78926 34 2PY 0.81650 35 2PZ 0.96935 36 3S 0.95612 37 3PX 0.37090 38 3PY 0.38105 39 3PZ 0.69219 40 4XX 0.00263 41 4YY 0.02002 42 4ZZ -0.02819 43 4XY 0.00998 44 4XZ 0.00601 45 4YZ 0.00212 46 4 C 1S 1.99179 47 2S 0.71619 48 2PX 0.68424 49 2PY 0.77717 50 2PZ 0.62618 51 3S 0.22311 52 3PX -0.17617 53 3PY 0.12386 54 3PZ 0.35338 55 4XX 0.01362 56 4YY 0.00258 57 4ZZ -0.02856 58 4XY 0.02055 59 4XZ 0.01820 60 4YZ 0.01312 61 5 C 1S 1.99173 62 2S 0.69426 63 2PX 0.68946 64 2PY 0.74869 65 2PZ 0.71292 66 3S 0.39636 67 3PX -0.01915 68 3PY 0.07157 69 3PZ 0.45415 70 4XX 0.01253 71 4YY 0.00302 72 4ZZ -0.02534 73 4XY 0.01235 74 4XZ 0.01164 75 4YZ 0.00636 76 6 C 1S 1.99213 77 2S 0.72188 78 2PX 0.69466 79 2PY 0.74523 80 2PZ 0.54481 81 3S 0.24682 82 3PX 0.13157 83 3PY -0.05864 84 3PZ 0.30260 85 4XX -0.00353 86 4YY 0.01320 87 4ZZ -0.03031 88 4XY 0.05098 89 4XZ 0.00901 90 4YZ 0.02444 91 7 N 1S 1.99163 92 2S 0.76604 93 2PX 0.81457 94 2PY 0.79621 95 2PZ 0.95583 96 3S 0.92672 97 3PX 0.40933 98 3PY 0.34725 99 3PZ 0.69597 100 4XX 0.01276 101 4YY 0.00671 102 4ZZ -0.02682 103 4XY 0.01043 104 4XZ 0.00215 105 4YZ 0.00391 106 8 C 1S 1.99188 107 2S 0.72487 108 2PX 0.72197 109 2PY 0.69601 110 2PZ 0.55913 111 3S 0.12026 112 3PX -0.01828 113 3PY 0.07172 114 3PZ 0.27936 115 4XX 0.01991 116 4YY 0.01352 117 4ZZ -0.03215 118 4XY 0.03803 119 4XZ 0.02361 120 4YZ 0.01715 121 9 N 1S 1.99158 122 2S 0.75364 123 2PX 0.79006 124 2PY 0.81342 125 2PZ 0.98332 126 3S 0.97257 127 3PX 0.35870 128 3PY 0.39992 129 3PZ 0.68964 130 4XX 0.00416 131 4YY 0.01859 132 4ZZ -0.02882 133 4XY 0.00782 134 4XZ 0.00628 135 4YZ 0.00177 136 10 O 1S 1.99234 137 2S 0.90068 138 2PX 1.10278 139 2PY 0.89803 140 2PZ 0.87366 141 3S 1.05830 142 3PX 0.67069 143 3PY 0.44771 144 3PZ 0.57426 145 4XX -0.01461 146 4YY -0.00020 147 4ZZ -0.01153 148 4XY 0.00684 149 4XZ 0.00008 150 4YZ 0.01025 151 11 O 1S 1.99239 152 2S 0.90030 153 2PX 0.93760 154 2PY 1.04781 155 2PZ 0.89633 156 3S 1.04725 157 3PX 0.48716 158 3PY 0.61148 159 3PZ 0.58432 160 4XX -0.00317 161 4YY -0.01129 162 4ZZ -0.01160 163 4XY 0.00852 164 4XZ 0.00829 165 4YZ 0.00229 166 12 O 1S 1.99235 167 2S 0.89966 168 2PX 0.89246 169 2PY 1.07837 170 2PZ 0.91183 171 3S 1.04767 172 3PX 0.44952 173 3PY 0.65388 174 3PZ 0.59099 175 4XX 0.00028 176 4YY -0.01361 177 4ZZ -0.01184 178 4XY 0.00745 179 4XZ 0.01033 180 4YZ 0.00016 181 13 H 1S 0.49688 182 2S 0.14772 183 14 H 1S 0.49487 184 2S 0.14243 185 15 H 1S 0.49456 186 2S 0.14302 187 16 H 1S 0.49759 188 2S 0.15254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.242964 0.283658 -0.151373 -0.026922 0.202200 -0.060779 2 C 0.283658 4.156033 0.240285 -0.050226 -0.030482 0.003069 3 N -0.151373 0.240285 7.298632 0.197534 -0.016615 0.005868 4 C -0.026922 -0.050226 0.197534 4.678368 0.439723 -0.039657 5 C 0.202200 -0.030482 -0.016615 0.439723 5.116214 0.278426 6 C -0.060779 0.003069 0.005868 -0.039657 0.278426 4.444378 7 N 0.004036 -0.000018 0.000001 -0.012217 -0.086911 0.166582 8 C 0.000201 0.000119 0.000195 -0.022928 -0.011173 0.001940 9 N 0.006380 0.000424 -0.067788 0.230240 -0.040189 -0.018126 10 O -0.002199 0.000023 -0.000049 0.004405 -0.081137 0.613746 11 O 0.000000 0.000000 -0.000044 0.000200 0.000303 0.000699 12 O -0.076875 0.654984 -0.079802 0.002180 0.001917 -0.000052 13 H -0.000067 -0.000072 -0.004254 -0.022375 0.003362 -0.000159 14 H -0.000076 0.000000 0.000013 -0.000218 0.006946 -0.007803 15 H 0.314380 -0.018085 0.005246 0.007199 -0.027244 -0.003309 16 H 0.005575 -0.011656 0.309898 -0.026050 0.005193 0.000028 7 8 9 10 11 12 1 N 0.004036 0.000201 0.006380 -0.002199 0.000000 -0.076875 2 C -0.000018 0.000119 0.000424 0.000023 0.000000 0.654984 3 N 0.000001 0.000195 -0.067788 -0.000049 -0.000044 -0.079802 4 C -0.012217 -0.022928 0.230240 0.004405 0.000200 0.002180 5 C -0.086911 -0.011173 -0.040189 -0.081137 0.000303 0.001917 6 C 0.166582 0.001940 -0.018126 0.613746 0.000699 -0.000052 7 N 7.395217 0.246835 -0.105928 -0.093230 -0.087023 0.000000 8 C 0.246835 4.139380 0.246311 0.001263 0.648633 0.000000 9 N -0.105928 0.246311 7.297540 0.000063 -0.090036 -0.000032 10 O -0.093230 0.001263 0.000063 8.056181 -0.000016 0.000000 11 O -0.087023 0.648633 -0.090036 -0.000016 8.014797 0.000000 12 O 0.000000 0.000000 -0.000032 0.000000 0.000000 8.000717 13 H 0.005559 -0.009062 0.301976 0.000004 0.006886 0.000000 14 H 0.279633 -0.014593 0.004953 0.006181 0.003297 0.000000 15 H 0.000148 -0.000023 -0.000037 0.004056 0.000000 0.002317 16 H 0.000007 -0.000083 -0.003122 0.000001 -0.000001 0.004146 13 14 15 16 1 N -0.000067 -0.000076 0.314380 0.005575 2 C -0.000072 0.000000 -0.018085 -0.011656 3 N -0.004254 0.000013 0.005246 0.309898 4 C -0.022375 -0.000218 0.007199 -0.026050 5 C 0.003362 0.006946 -0.027244 0.005193 6 C -0.000159 -0.007803 -0.003309 0.000028 7 N 0.005559 0.279633 0.000148 0.000007 8 C -0.009062 -0.014593 -0.000023 -0.000083 9 N 0.301976 0.004953 -0.000037 -0.003122 10 O 0.000004 0.006181 0.004056 0.000001 11 O 0.006886 0.003297 0.000000 -0.000001 12 O 0.000000 0.000000 0.002317 0.004146 13 H 0.361459 -0.000129 0.000002 0.001472 14 H -0.000129 0.359109 -0.000005 0.000000 15 H 0.000002 -0.000005 0.353029 -0.000091 16 H 0.001472 0.000000 -0.000091 0.364821 Mulliken atomic charges: 1 1 N -0.741104 2 C 0.771943 3 N -0.737748 4 C 0.640745 5 C 0.239467 6 C 0.615149 7 N -0.712692 8 C 0.772985 9 N -0.762629 10 O -0.509293 11 O -0.497695 12 O -0.509499 13 H 0.355397 14 H 0.362693 15 H 0.362419 16 H 0.349863 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.378685 2 C 0.771943 3 N -0.387885 4 C 0.640745 5 C 0.239467 6 C 0.615149 7 N -0.350000 8 C 0.772985 9 N -0.407232 10 O -0.509293 11 O -0.497695 12 O -0.509499 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 N -0.577313 2 C 1.208359 3 N -0.676116 4 C 0.797732 5 C -0.258489 6 C 1.270303 7 N -0.727086 8 C 1.249881 9 N -0.707151 10 O -0.837056 11 O -0.858619 12 O -0.890998 13 H 0.247901 14 H 0.233155 15 H 0.267734 16 H 0.257760 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.309579 2 C 1.208359 3 N -0.418356 4 C 0.797732 5 C -0.258489 6 C 1.270303 7 N -0.493931 8 C 1.249881 9 N -0.459250 10 O -0.837056 11 O -0.858619 12 O -0.890998 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): = 1943.7076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0511 Y= -3.0440 Z= 0.0004 Tot= 3.0444 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.5737 YY= -62.2966 ZZ= -66.0807 XY= 2.3542 XZ= -0.0008 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5900 YY= 9.6870 ZZ= 5.9030 XY= 2.3542 XZ= -0.0008 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.6330 YYY= -53.7049 ZZZ= 0.0004 XYY= -27.7512 XXY= 39.7826 XXZ= 0.0007 XZZ= 0.9248 YZZ= 0.6384 YYZ= 0.0018 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2036.2949 YYYY= -657.9039 ZZZZ= -56.7140 XXXY= 70.1955 XXXZ= 0.0031 YYYX= -21.5566 YYYZ= 0.0001 ZZZX= -0.0016 ZZZY= -0.0001 XXYY= -361.6551 XXZZ= -275.4512 YYZZ= -121.1697 XXYZ= 0.0005 YYXZ= -0.0053 ZZXY= -0.4479 N-N= 6.908657028184D+02 E-N=-2.871320420647D+03 KE= 6.320092245985D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.14136 29.02582 2 (A)--O -19.13502 29.02514 3 (A)--O -19.13095 29.02535 4 (A)--O -14.42538 21.95475 5 (A)--O -14.41936 21.95506 6 (A)--O -14.40101 21.95511 7 (A)--O -14.39860 21.95455 8 (A)--O -10.35414 15.88735 9 (A)--O -10.33948 15.88747 10 (A)--O -10.32001 15.88721 11 (A)--O -10.31451 15.88197 12 (A)--O -10.24674 15.87872 13 (A)--O -1.09299 2.08711 14 (A)--O -1.07856 2.25831 15 (A)--O -1.05106 2.56476 16 (A)--O -1.02106 2.38991 17 (A)--O -0.98161 2.24808 18 (A)--O -0.94310 2.16399 19 (A)--O -0.92465 2.09236 20 (A)--O -0.79424 1.93989 21 (A)--O -0.70073 1.74353 22 (A)--O -0.69454 1.67428 23 (A)--O -0.66832 1.76731 24 (A)--O -0.63088 1.71083 25 (A)--O -0.58991 1.81172 26 (A)--O -0.56018 1.68182 27 (A)--O -0.52962 1.68711 28 (A)--O -0.51064 1.19648 29 (A)--O -0.50664 1.83218 30 (A)--O -0.49253 1.89038 31 (A)--O -0.46650 1.40298 32 (A)--O -0.44865 2.45676 33 (A)--O -0.43661 2.49304 34 (A)--O -0.42920 2.38588 35 (A)--O -0.41903 1.53959 36 (A)--O -0.38729 1.65192 37 (A)--O -0.33695 1.73626 38 (A)--O -0.31299 2.00609 39 (A)--O -0.30835 2.38109 40 (A)--O -0.29376 2.11787 41 (A)--O -0.28812 2.40307 42 (A)--O -0.27517 2.44389 43 (A)--O -0.21714 1.92764 44 (A)--V -0.03356 1.99397 45 (A)--V 0.00527 2.13834 46 (A)--V 0.04341 1.19129 47 (A)--V 0.04529 2.25195 48 (A)--V 0.05550 1.33828 49 (A)--V 0.09382 1.18045 50 (A)--V 0.09813 1.30315 51 (A)--V 0.12918 2.31032 52 (A)--V 0.13954 2.55843 53 (A)--V 0.16504 2.17215 54 (A)--V 0.18164 2.71202 55 (A)--V 0.22110 2.41465 56 (A)--V 0.22921 2.22039 57 (A)--V 0.26935 2.35950 58 (A)--V 0.28264 2.13069 59 (A)--V 0.31659 1.99066 60 (A)--V 0.33181 2.22265 61 (A)--V 0.35691 2.20238 62 (A)--V 0.37900 2.53308 63 (A)--V 0.39169 2.16944 64 (A)--V 0.46425 2.30763 65 (A)--V 0.46449 1.98933 66 (A)--V 0.49858 2.60510 67 (A)--V 0.51138 2.33796 68 (A)--V 0.52381 2.05303 69 (A)--V 0.52630 2.26414 70 (A)--V 0.55166 2.13551 71 (A)--V 0.56883 2.07837 72 (A)--V 0.57326 2.13773 73 (A)--V 0.59743 2.12375 74 (A)--V 0.60052 2.84438 75 (A)--V 0.62735 3.34463 76 (A)--V 0.63811 3.11574 77 (A)--V 0.66612 3.07262 78 (A)--V 0.66976 2.35729 79 (A)--V 0.72883 2.69384 80 (A)--V 0.73644 2.42820 81 (A)--V 0.74886 2.65957 82 (A)--V 0.76276 2.96148 83 (A)--V 0.77876 2.71686 84 (A)--V 0.78886 2.45533 85 (A)--V 0.79640 2.57327 86 (A)--V 0.81379 2.76642 87 (A)--V 0.82445 2.81128 88 (A)--V 0.85487 2.91697 89 (A)--V 0.85954 2.86252 90 (A)--V 0.86888 2.71285 91 (A)--V 0.87505 3.08042 92 (A)--V 0.89670 2.72339 93 (A)--V 0.96062 2.59071 94 (A)--V 0.97819 2.77492 95 (A)--V 0.99442 2.78743 96 (A)--V 1.01551 3.45300 97 (A)--V 1.01994 3.33996 98 (A)--V 1.03616 3.39637 99 (A)--V 1.04722 3.04682 100 (A)--V 1.07246 2.93248 101 (A)--V 1.09559 2.93423 102 (A)--V 1.11745 2.99202 103 (A)--V 1.14743 3.17312 104 (A)--V 1.16282 2.40116 105 (A)--V 1.21601 2.68342 106 (A)--V 1.26947 2.48767 107 (A)--V 1.27105 2.71485 108 (A)--V 1.28864 2.46691 109 (A)--V 1.31181 2.79352 110 (A)--V 1.34558 2.54713 111 (A)--V 1.35952 2.59144 112 (A)--V 1.37496 2.56197 113 (A)--V 1.38493 2.62649 114 (A)--V 1.40461 2.65217 115 (A)--V 1.40667 3.03002 116 (A)--V 1.43430 2.66088 117 (A)--V 1.45401 2.60082 118 (A)--V 1.49730 2.71332 119 (A)--V 1.52929 2.74661 120 (A)--V 1.59286 2.88559 121 (A)--V 1.63757 2.95175 122 (A)--V 1.68052 2.90727 123 (A)--V 1.71941 3.01340 124 (A)--V 1.73682 2.87504 125 (A)--V 1.75019 3.14959 126 (A)--V 1.77011 3.22236 127 (A)--V 1.77735 2.84679 128 (A)--V 1.78710 2.83220 129 (A)--V 1.79403 3.29549 130 (A)--V 1.80218 3.17860 131 (A)--V 1.81896 3.51680 132 (A)--V 1.83072 3.16468 133 (A)--V 1.84103 3.03772 134 (A)--V 1.85666 3.07783 135 (A)--V 1.88601 3.16340 136 (A)--V 1.90157 3.42649 137 (A)--V 1.91808 3.60128 138 (A)--V 1.95660 3.25649 139 (A)--V 1.99093 3.65317 140 (A)--V 2.02819 3.35037 141 (A)--V 2.04730 3.55837 142 (A)--V 2.07853 3.70770 143 (A)--V 2.12271 3.97506 144 (A)--V 2.14569 3.42925 145 (A)--V 2.15728 3.91551 146 (A)--V 2.19347 4.04175 147 (A)--V 2.19616 3.49218 148 (A)--V 2.20306 3.83845 149 (A)--V 2.27018 3.56923 150 (A)--V 2.29913 4.02941 151 (A)--V 2.31909 4.02499 152 (A)--V 2.33597 3.67162 153 (A)--V 2.35303 4.10113 154 (A)--V 2.46273 4.22747 155 (A)--V 2.47675 3.78586 156 (A)--V 2.51574 4.45294 157 (A)--V 2.52961 4.53637 158 (A)--V 2.55711 4.38177 159 (A)--V 2.59277 4.54519 160 (A)--V 2.60042 3.87738 161 (A)--V 2.63110 3.97993 162 (A)--V 2.66635 3.96823 163 (A)--V 2.70229 4.02021 164 (A)--V 2.70613 4.55317 165 (A)--V 2.75185 4.66015 166 (A)--V 2.81794 4.80244 167 (A)--V 2.86209 4.81877 168 (A)--V 2.89588 4.74012 169 (A)--V 2.94575 4.98400 170 (A)--V 2.95096 4.95804 171 (A)--V 2.97055 4.97849 172 (A)--V 3.01641 5.00784 173 (A)--V 3.08118 5.07639 174 (A)--V 3.15538 5.34736 175 (A)--V 3.29142 5.26381 176 (A)--V 3.43147 5.52549 177 (A)--V 3.90495 10.26447 178 (A)--V 3.93758 10.35083 179 (A)--V 3.95907 10.34792 180 (A)--V 4.04353 10.43331 181 (A)--V 4.07951 10.38705 182 (A)--V 4.16344 10.30818 183 (A)--V 4.28725 10.39880 184 (A)--V 4.32358 11.12735 185 (A)--V 4.53931 10.67315 186 (A)--V 4.57934 11.28175 187 (A)--V 4.68978 11.85607 188 (A)--V 4.80580 11.53681 Total kinetic energy from orbitals= 6.320092245985D+02 Exact polarizability: 117.710 1.774 95.424 -0.001 0.000 32.696 Approx polarizability: 178.542 4.042 180.081 -0.001 -0.001 50.747 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000028958 0.000004102 -0.000204917 2 6 -0.000071297 -0.000006573 0.000339325 3 7 -0.000185732 0.000004717 0.000125529 4 6 -0.000129613 -0.000002348 -0.000333298 5 6 0.000114036 -0.000001224 0.000316881 6 6 0.000132391 0.000000612 -0.000103636 7 7 -0.000207875 0.000000151 -0.000144194 8 6 0.000287354 -0.000000593 0.000164329 9 7 0.000197384 0.000000243 -0.000043357 10 8 -0.000047181 -0.000000219 0.000055454 11 8 -0.000196338 0.000000209 -0.000039449 12 8 0.000106158 0.000001740 -0.000151186 13 1 -0.000081323 0.000000532 0.000020770 14 1 0.000046491 -0.000000007 0.000030645 15 1 0.000021815 -0.000000390 0.000006149 16 1 0.000042688 -0.000000952 -0.000039046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339325 RMS 0.000128366 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000029( 1) 0.000004( 17) -0.000205( 33) 2 C -0.000071( 2) -0.000007( 18) 0.000339( 34) 3 N -0.000186( 3) 0.000005( 19) 0.000126( 35) 4 C -0.000130( 4) -0.000002( 20) -0.000333( 36) 5 C 0.000114( 5) -0.000001( 21) 0.000317( 37) 6 C 0.000132( 6) 0.000001( 22) -0.000104( 38) 7 N -0.000208( 7) 0.000000( 23) -0.000144( 39) 8 C 0.000287( 8) -0.000001( 24) 0.000164( 40) 9 N 0.000197( 9) 0.000000( 25) -0.000043( 41) 10 O -0.000047( 10) 0.000000( 26) 0.000055( 42) 11 O -0.000196( 11) 0.000000( 27) -0.000039( 43) 12 O 0.000106( 12) 0.000002( 28) -0.000151( 44) 13 H -0.000081( 13) 0.000001( 29) 0.000021( 45) 14 H 0.000046( 14) 0.000000( 30) 0.000031( 46) 15 H 0.000022( 15) 0.000000( 31) 0.000006( 47) 16 H 0.000043( 16) -0.000001( 32) -0.000039( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000339325 RMS 0.000128366 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. 188 basis functions, 352 primitive gaussians, 188 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 690.8657028184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 188 RedAO= T NBF= 188 NBsUse= 188 1.00D-06 NBFU= 188 The nuclear repulsion energy is now 690.8657028184 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) = -637.672122916 A.U. after 11 cycles Convg = 0.3748D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 188 NBasis= 188 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 188 NOA= 43 NOB= 43 NVA= 145 NVB= 145 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. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 6.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 82.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14622 -19.13651 -19.12536 -14.42765 -14.41636 Alpha occ. eigenvalues -- -14.40253 -14.39714 -10.35833 -10.33476 -10.32136 Alpha occ. eigenvalues -- -10.31400 -10.24631 -1.09486 -1.07692 -1.05292 Alpha occ. eigenvalues -- -1.01872 -0.98191 -0.94472 -0.92339 -0.79381 Alpha occ. eigenvalues -- -0.70147 -0.69412 -0.66828 -0.63083 -0.58958 Alpha occ. eigenvalues -- -0.56167 -0.52585 -0.51064 -0.50725 -0.49335 Alpha occ. eigenvalues -- -0.46661 -0.45395 -0.43101 -0.42993 -0.42075 Alpha occ. eigenvalues -- -0.38657 -0.33418 -0.31262 -0.31199 -0.29759 Alpha occ. eigenvalues -- -0.28243 -0.27752 -0.21557 Alpha virt. eigenvalues -- -0.03403 0.00201 0.04286 0.04982 0.05790 Alpha virt. eigenvalues -- 0.08902 0.10158 0.12814 0.13988 0.16598 Alpha virt. eigenvalues -- 0.18012 0.22157 0.22721 0.27080 0.28247 Alpha virt. eigenvalues -- 0.31599 0.33345 0.35748 0.37830 0.39164 Alpha virt. eigenvalues -- 0.46317 0.46424 0.49907 0.51325 0.52499 Alpha virt. eigenvalues -- 0.52627 0.55569 0.56705 0.56992 0.59811 Alpha virt. eigenvalues -- 0.59980 0.62516 0.64074 0.66551 0.67005 Alpha virt. eigenvalues -- 0.72657 0.73484 0.75102 0.76325 0.78184 Alpha virt. eigenvalues -- 0.78557 0.79851 0.81413 0.82592 0.85728 Alpha virt. eigenvalues -- 0.85901 0.86651 0.87312 0.89827 0.95908 Alpha virt. eigenvalues -- 0.97828 0.99151 1.01038 1.02207 1.03842 Alpha virt. eigenvalues -- 1.04887 1.07049 1.09590 1.11965 1.15024 Alpha virt. eigenvalues -- 1.16172 1.21602 1.27029 1.27043 1.28970 Alpha virt. eigenvalues -- 1.31276 1.34837 1.35570 1.37477 1.38558 Alpha virt. eigenvalues -- 1.40611 1.40692 1.43177 1.45087 1.49778 Alpha virt. eigenvalues -- 1.52840 1.59234 1.63886 1.68312 1.72199 Alpha virt. eigenvalues -- 1.73623 1.75000 1.76788 1.77286 1.79271 Alpha virt. eigenvalues -- 1.79586 1.80081 1.81849 1.82853 1.84008 Alpha virt. eigenvalues -- 1.85900 1.88565 1.90169 1.91706 1.95293 Alpha virt. eigenvalues -- 1.99099 2.03185 2.04654 2.07817 2.12316 Alpha virt. eigenvalues -- 2.14676 2.15886 2.19037 2.19761 2.20400 Alpha virt. eigenvalues -- 2.26898 2.29952 2.31747 2.33523 2.35244 Alpha virt. eigenvalues -- 2.46355 2.47863 2.51622 2.53125 2.55845 Alpha virt. eigenvalues -- 2.59199 2.59639 2.62968 2.67106 2.70147 Alpha virt. eigenvalues -- 2.70477 2.75315 2.81731 2.86062 2.89768 Alpha virt. eigenvalues -- 2.94256 2.95430 2.96779 3.01643 3.08352 Alpha virt. eigenvalues -- 3.15777 3.29053 3.43048 3.90477 3.93544 Alpha virt. eigenvalues -- 3.95811 4.04748 4.07936 4.16239 4.28763 Alpha virt. eigenvalues -- 4.32340 4.54005 4.57612 4.69374 4.80487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.244131 0.280043 -0.151264 -0.027959 0.205484 -0.061416 2 C 0.280043 4.158392 0.235760 -0.049465 -0.029362 0.003072 3 N -0.151264 0.235760 7.299718 0.200216 -0.017611 0.005844 4 C -0.027959 -0.049465 0.200216 4.682417 0.437549 -0.039820 5 C 0.205484 -0.029362 -0.017611 0.437549 5.113085 0.279012 6 C -0.061416 0.003072 0.005844 -0.039820 0.279012 4.449853 7 N 0.003983 -0.000020 0.000010 -0.012066 -0.087359 0.164276 8 C 0.000220 0.000118 0.000216 -0.023570 -0.011428 0.001502 9 N 0.006357 0.000369 -0.067749 0.227852 -0.039623 -0.018346 10 O -0.002213 0.000024 -0.000049 0.004412 -0.081976 0.613978 11 O 0.000000 0.000000 -0.000044 0.000157 0.000301 0.000669 12 O -0.076423 0.655425 -0.079255 0.002173 0.001920 -0.000052 13 H -0.000067 -0.000069 -0.004196 -0.022214 0.003316 -0.000156 14 H -0.000077 0.000000 0.000013 -0.000251 0.007147 -0.007660 15 H 0.314743 -0.017534 0.005197 0.007172 -0.027258 -0.003421 16 H 0.005536 -0.011049 0.310025 -0.026394 0.005264 0.000029 7 8 9 10 11 12 1 N 0.003983 0.000220 0.006357 -0.002213 0.000000 -0.076423 2 C -0.000020 0.000118 0.000369 0.000024 0.000000 0.655425 3 N 0.000010 0.000216 -0.067749 -0.000049 -0.000044 -0.079255 4 C -0.012066 -0.023570 0.227852 0.004412 0.000157 0.002173 5 C -0.087359 -0.011428 -0.039623 -0.081976 0.000301 0.001920 6 C 0.164276 0.001502 -0.018346 0.613978 0.000669 -0.000052 7 N 7.396547 0.249003 -0.105446 -0.093070 -0.087382 0.000000 8 C 0.249003 4.135917 0.251465 0.001262 0.648469 0.000000 9 N -0.105446 0.251465 7.293916 0.000064 -0.090646 -0.000032 10 O -0.093070 0.001262 0.000064 8.057618 -0.000016 0.000000 11 O -0.087382 0.648469 -0.090646 -0.000016 8.026128 0.000000 12 O 0.000000 0.000000 -0.000032 0.000000 0.000000 7.987612 13 H 0.005546 -0.009589 0.302293 0.000004 0.006799 0.000000 14 H 0.277975 -0.014782 0.005059 0.006502 0.003390 0.000000 15 H 0.000142 -0.000023 -0.000036 0.003917 0.000000 0.002285 16 H 0.000007 -0.000083 -0.003189 0.000001 -0.000001 0.004138 13 14 15 16 1 N -0.000067 -0.000077 0.314743 0.005536 2 C -0.000069 0.000000 -0.017534 -0.011049 3 N -0.004196 0.000013 0.005197 0.310025 4 C -0.022214 -0.000251 0.007172 -0.026394 5 C 0.003316 0.007147 -0.027258 0.005264 6 C -0.000156 -0.007660 -0.003421 0.000029 7 N 0.005546 0.277975 0.000142 0.000007 8 C -0.009589 -0.014782 -0.000023 -0.000083 9 N 0.302293 0.005059 -0.000036 -0.003189 10 O 0.000004 0.006502 0.003917 0.000001 11 O 0.006799 0.003390 0.000000 -0.000001 12 O 0.000000 0.000000 0.002285 0.004138 13 H 0.362342 -0.000133 0.000002 0.001465 14 H -0.000133 0.366489 -0.000005 0.000000 15 H 0.000002 -0.000005 0.349353 -0.000091 16 H 0.001465 0.000000 -0.000091 0.362009 Mulliken atomic charges: 1 1 N -0.741080 2 C 0.774296 3 N -0.736833 4 C 0.639789 5 C 0.241538 6 C 0.612636 7 N -0.712145 8 C 0.771303 9 N -0.762311 10 O -0.510458 11 O -0.507825 12 O -0.497790 13 H 0.354656 14 H 0.356332 15 H 0.365558 16 H 0.352334 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.375522 2 C 0.774296 3 N -0.384499 4 C 0.639789 5 C 0.241538 6 C 0.612636 7 N -0.355814 8 C 0.771303 9 N -0.407655 10 O -0.510458 11 O -0.507825 12 O -0.497790 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 N -0.585422 2 C 1.206229 3 N -0.681047 4 C 0.799104 5 C -0.253724 6 C 1.269811 7 N -0.719951 8 C 1.247901 9 N -0.699978 10 O -0.841178 11 O -0.876890 12 O -0.870280 13 H 0.246834 14 H 0.226549 15 H 0.270728 16 H 0.261315 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.314694 2 C 1.206229 3 N -0.419732 4 C 0.799104 5 C -0.253724 6 C 1.269811 7 N -0.493401 8 C 1.247901 9 N -0.453144 10 O -0.841178 11 O -0.876890 12 O -0.870280 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): = 1943.6568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6177 Y= -3.0533 Z= 0.0004 Tot= 3.1152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.4062 YY= -62.3950 ZZ= -66.0815 XY= 2.5382 XZ= -0.0008 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.4453 YY= 9.5659 ZZ= 5.8794 XY= 2.5382 XZ= -0.0008 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.5973 YYY= -53.8251 ZZZ= 0.0004 XYY= -28.7470 XXY= 39.9484 XXZ= 0.0008 XZZ= 0.6721 YZZ= 0.6274 YYZ= 0.0018 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2031.0482 YYYY= -658.4646 ZZZZ= -56.7167 XXXY= 73.4167 XXXZ= 0.0030 YYYX= -21.3330 YYYZ= 0.0001 ZZZX= -0.0016 ZZZY= -0.0001 XXYY= -362.6089 XXZZ= -275.3706 YYZZ= -121.2247 XXYZ= 0.0005 YYXZ= -0.0053 ZZXY= -0.3623 N-N= 6.908657028184D+02 E-N=-2.871321519597D+03 KE= 6.320096653545D+02 Exact polarizability: 118.233 2.121 95.553 -0.001 0.000 32.696 Approx polarizability: 179.764 5.091 180.732 -0.001 -0.001 50.750 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001686871 0.000985142 0.000004032 2 6 -0.004898992 -0.000386140 -0.000006352 3 7 0.001979936 -0.000566559 0.000004760 4 6 -0.002139179 -0.000221640 -0.000002355 5 6 -0.000151743 0.000880525 -0.000001251 6 6 -0.002601760 -0.000351720 0.000000577 7 7 0.001433744 -0.000874132 0.000000188 8 6 -0.003794296 0.000311547 -0.000000588 9 7 0.002501333 0.000450194 0.000000217 10 8 0.001066054 0.000383045 -0.000000202 11 8 0.002638180 -0.000790076 0.000000199 12 8 0.003571318 0.000296615 0.000001630 13 1 -0.000332290 0.000078927 0.000000543 14 1 -0.000376355 -0.000157689 -0.000000015 15 1 -0.000332369 0.000074310 -0.000000395 16 1 -0.000250451 -0.000112349 -0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.004898992 RMS 0.001372952 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. 188 basis functions, 352 primitive gaussians, 188 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 690.8657028184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 188 RedAO= T NBF= 188 NBsUse= 188 1.00D-06 NBFU= 188 The nuclear repulsion energy is now 690.8657028184 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) = -637.672046426 A.U. after 11 cycles Convg = 0.3691D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 188 NBasis= 188 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 188 NOA= 43 NOB= 43 NVA= 145 NVB= 145 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 7.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 81.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13658 -19.13651 -19.13350 -14.42314 -14.42242 Alpha occ. eigenvalues -- -14.40492 -14.39467 -10.34991 -10.34420 -10.31862 Alpha occ. eigenvalues -- -10.31504 -10.24721 -1.09312 -1.07851 -1.04912 Alpha occ. eigenvalues -- -1.02368 -0.98098 -0.94227 -0.92506 -0.79472 Alpha occ. eigenvalues -- -0.70015 -0.69555 -0.66783 -0.63098 -0.59023 Alpha occ. eigenvalues -- -0.55869 -0.53347 -0.51113 -0.50627 -0.49132 Alpha occ. eigenvalues -- -0.46616 -0.44419 -0.44245 -0.42727 -0.41738 Alpha occ. eigenvalues -- -0.38811 -0.33974 -0.31385 -0.30503 -0.29311 Alpha occ. eigenvalues -- -0.28987 -0.27259 -0.21858 Alpha virt. eigenvalues -- -0.03312 0.00838 0.04090 0.04205 0.05461 Alpha virt. eigenvalues -- 0.09071 0.10269 0.13030 0.13906 0.16410 Alpha virt. eigenvalues -- 0.18288 0.22088 0.23113 0.26742 0.28279 Alpha virt. eigenvalues -- 0.31729 0.33064 0.35617 0.37970 0.39192 Alpha virt. eigenvalues -- 0.46432 0.46555 0.49762 0.50981 0.52127 Alpha virt. eigenvalues -- 0.52768 0.54752 0.57058 0.57669 0.59696 Alpha virt. eigenvalues -- 0.60138 0.62683 0.63760 0.66741 0.66943 Alpha virt. eigenvalues -- 0.73100 0.73772 0.74674 0.76137 0.77575 Alpha virt. eigenvalues -- 0.78939 0.79638 0.81296 0.82474 0.85138 Alpha virt. eigenvalues -- 0.86023 0.87132 0.87803 0.89527 0.96217 Alpha virt. eigenvalues -- 0.97805 0.99740 1.01279 1.02369 1.03585 Alpha virt. eigenvalues -- 1.04482 1.07429 1.09531 1.11581 1.14513 Alpha virt. eigenvalues -- 1.16392 1.21597 1.26843 1.27176 1.28752 Alpha virt. eigenvalues -- 1.31078 1.34239 1.36352 1.37501 1.38440 Alpha virt. eigenvalues -- 1.40245 1.40741 1.43693 1.45721 1.49687 Alpha virt. eigenvalues -- 1.53016 1.59342 1.63619 1.67761 1.71644 Alpha virt. eigenvalues -- 1.73736 1.75046 1.77230 1.77787 1.78543 Alpha virt. eigenvalues -- 1.79154 1.80349 1.82021 1.83264 1.84199 Alpha virt. eigenvalues -- 1.85503 1.88636 1.90155 1.91911 1.96027 Alpha virt. eigenvalues -- 1.99086 2.02452 2.04807 2.07855 2.12238 Alpha virt. eigenvalues -- 2.14456 2.15590 2.19471 2.19625 2.20245 Alpha virt. eigenvalues -- 2.27140 2.29864 2.32076 2.33676 2.35364 Alpha virt. eigenvalues -- 2.46194 2.47484 2.51502 2.52798 2.55575 Alpha virt. eigenvalues -- 2.59373 2.60437 2.63252 2.66158 2.70333 Alpha virt. eigenvalues -- 2.70751 2.75055 2.81854 2.86356 2.89382 Alpha virt. eigenvalues -- 2.94329 2.95320 2.97356 3.01628 3.07900 Alpha virt. eigenvalues -- 3.15309 3.29235 3.43249 3.90497 3.93956 Alpha virt. eigenvalues -- 3.95993 4.03963 4.07979 4.16455 4.28687 Alpha virt. eigenvalues -- 4.32381 4.53854 4.58246 4.68597 4.80676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.241767 0.287257 -0.151491 -0.025859 0.198900 -0.060156 2 C 0.287257 4.154119 0.244762 -0.051011 -0.031627 0.003064 3 N -0.151491 0.244762 7.297565 0.194796 -0.015600 0.005891 4 C -0.025859 -0.051011 0.194796 4.674731 0.441648 -0.039509 5 C 0.198900 -0.031627 -0.015600 0.441648 5.119696 0.277704 6 C -0.060156 0.003064 0.005891 -0.039509 0.277704 4.439317 7 N 0.004090 -0.000015 -0.000007 -0.012364 -0.086416 0.168810 8 C 0.000182 0.000120 0.000174 -0.022305 -0.010914 0.002364 9 N 0.006402 0.000478 -0.067837 0.232584 -0.040768 -0.017903 10 O -0.002186 0.000022 -0.000049 0.004398 -0.080307 0.613440 11 O 0.000000 0.000000 -0.000044 0.000243 0.000304 0.000729 12 O -0.077318 0.654354 -0.080339 0.002185 0.001912 -0.000052 13 H -0.000068 -0.000074 -0.004312 -0.022527 0.003410 -0.000161 14 H -0.000074 0.000000 0.000013 -0.000186 0.006752 -0.007932 15 H 0.313975 -0.018654 0.005295 0.007230 -0.027243 -0.003192 16 H 0.005615 -0.012277 0.309743 -0.025695 0.005120 0.000026 7 8 9 10 11 12 1 N 0.004090 0.000182 0.006402 -0.002186 0.000000 -0.077318 2 C -0.000015 0.000120 0.000478 0.000022 0.000000 0.654354 3 N -0.000007 0.000174 -0.067837 -0.000049 -0.000044 -0.080339 4 C -0.012364 -0.022305 0.232584 0.004398 0.000243 0.002185 5 C -0.086416 -0.010914 -0.040768 -0.080307 0.000304 0.001912 6 C 0.168810 0.002364 -0.017903 0.613440 0.000729 -0.000052 7 N 7.393960 0.244674 -0.106413 -0.093403 -0.086660 0.000000 8 C 0.244674 4.143195 0.241102 0.001265 0.648636 0.000000 9 N -0.106413 0.241102 7.301210 0.000062 -0.089419 -0.000032 10 O -0.093403 0.001265 0.000062 8.054854 -0.000016 0.000000 11 O -0.086660 0.648636 -0.089419 -0.000016 8.003600 0.000000 12 O 0.000000 0.000000 -0.000032 0.000000 0.000000 8.013944 13 H 0.005574 -0.008535 0.301634 0.000004 0.006974 0.000000 14 H 0.281137 -0.014410 0.004847 0.005872 0.003200 0.000000 15 H 0.000154 -0.000024 -0.000037 0.004201 0.000000 0.002349 16 H 0.000008 -0.000084 -0.003053 0.000001 -0.000001 0.004153 13 14 15 16 1 N -0.000068 -0.000074 0.313975 0.005615 2 C -0.000074 0.000000 -0.018654 -0.012277 3 N -0.004312 0.000013 0.005295 0.309743 4 C -0.022527 -0.000186 0.007230 -0.025695 5 C 0.003410 0.006752 -0.027243 0.005120 6 C -0.000161 -0.007932 -0.003192 0.000026 7 N 0.005574 0.281137 0.000154 0.000008 8 C -0.008535 -0.014410 -0.000024 -0.000084 9 N 0.301634 0.004847 -0.000037 -0.003053 10 O 0.000004 0.005872 0.004201 0.000001 11 O 0.006974 0.003200 0.000000 -0.000001 12 O 0.000000 0.000000 0.002349 0.004153 13 H 0.360582 -0.000126 0.000002 0.001479 14 H -0.000126 0.351952 -0.000005 0.000000 15 H 0.000002 -0.000005 0.356769 -0.000091 16 H 0.001479 0.000000 -0.000091 0.367657 Mulliken atomic charges: 1 1 N -0.741036 2 C 0.769482 3 N -0.738559 4 C 0.641642 5 C 0.237427 6 C 0.617560 7 N -0.713129 8 C 0.774559 9 N -0.762856 10 O -0.508159 11 O -0.487548 12 O -0.521156 13 H 0.356145 14 H 0.368961 15 H 0.359270 16 H 0.347397 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.381766 2 C 0.769482 3 N -0.391162 4 C 0.641642 5 C 0.237427 6 C 0.617560 7 N -0.344169 8 C 0.774559 9 N -0.406712 10 O -0.508159 11 O -0.487548 12 O -0.521156 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 N -0.568958 2 C 1.210064 3 N -0.670699 4 C 0.795680 5 C -0.262920 6 C 1.270285 7 N -0.733698 8 C 1.251406 9 N -0.713525 10 O -0.833047 11 O -0.840541 12 O -0.911738 13 H 0.248996 14 H 0.239689 15 H 0.264750 16 H 0.254254 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.304208 2 C 1.210064 3 N -0.416444 4 C 0.795680 5 C -0.262920 6 C 1.270285 7 N -0.494009 8 C 1.251406 9 N -0.464529 10 O -0.833047 11 O -0.840541 12 O -0.911738 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): = 1943.7611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5133 Y= -3.0363 Z= 0.0004 Tot= 3.0794 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.7425 YY= -62.2002 ZZ= -66.0803 XY= 2.1688 XZ= -0.0008 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.7348 YY= 9.8074 ZZ= 5.9274 XY= 2.1688 XZ= -0.0008 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 48.6500 YYY= -53.5954 ZZZ= 0.0004 XYY= -26.7610 XXY= 39.6133 XXZ= 0.0007 XZZ= 1.1761 YZZ= 0.6482 YYZ= 0.0018 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2041.5733 YYYY= -657.3646 ZZZZ= -56.7123 XXXY= 66.9689 XXXZ= 0.0033 YYYX= -21.7875 YYYZ= 0.0001 ZZZX= -0.0016 ZZZY= -0.0001 XXYY= -360.7093 XXZZ= -275.5353 YYZZ= -121.1167 XXYZ= 0.0005 YYXZ= -0.0053 ZZXY= -0.5343 N-N= 6.908657028184D+02 E-N=-2.871319313546D+03 KE= 6.320089189010D+02 Exact polarizability: 117.276 1.429 95.306 -0.001 0.000 32.695 Approx polarizability: 177.550 3.017 179.487 -0.001 -0.001 50.747 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001458876 -0.000626664 0.000004159 2 6 0.004403824 -0.000096483 -0.000006751 3 7 -0.002404915 0.000577655 0.000004714 4 6 0.002293310 0.000836220 -0.000002352 5 6 -0.000048661 -0.001472362 -0.000001190 6 6 0.002955329 0.000353138 0.000000615 7 7 -0.001642261 0.001335209 0.000000135 8 6 0.004082413 -0.000888559 -0.000000628 9 7 -0.002150539 -0.000576088 0.000000234 10 8 -0.001207920 -0.000383914 -0.000000223 11 8 -0.002849781 0.001047050 0.000000246 12 8 -0.003307577 -0.000168810 0.000001821 13 1 0.000175082 -0.000028226 0.000000536 14 1 0.000444056 0.000067766 -0.000000003 15 1 0.000357480 -0.000096555 -0.000000388 16 1 0.000359034 0.000120624 -0.000000926 ------------------------------------------------------------------- Cartesian Forces: Max 0.004403824 RMS 0.001401096 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. 188 basis functions, 352 primitive gaussians, 188 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 690.8657028184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 188 RedAO= T NBF= 188 NBsUse= 188 1.00D-06 NBFU= 188 The nuclear repulsion energy is now 690.8657028184 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) = -637.674307906 A.U. after 11 cycles Convg = 0.4628D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 188 NBasis= 188 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 188 NOA= 43 NOB= 43 NVA= 145 NVB= 145 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 82.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13988 -19.13735 -19.13071 -14.42360 -14.41790 Alpha occ. eigenvalues -- -14.40187 -14.39942 -10.35299 -10.33929 -10.32185 Alpha occ. eigenvalues -- -10.31448 -10.24685 -1.09233 -1.07789 -1.05305 Alpha occ. eigenvalues -- -1.02045 -0.98078 -0.94354 -0.92431 -0.79424 Alpha occ. eigenvalues -- -0.70018 -0.69429 -0.66812 -0.63039 -0.58934 Alpha occ. eigenvalues -- -0.55994 -0.52931 -0.51019 -0.50713 -0.49306 Alpha occ. eigenvalues -- -0.46599 -0.44731 -0.43622 -0.43161 -0.42019 Alpha occ. eigenvalues -- -0.38659 -0.33732 -0.31166 -0.30781 -0.29463 Alpha occ. eigenvalues -- -0.28769 -0.27697 -0.21728 Alpha virt. eigenvalues -- -0.03431 0.00601 0.04563 0.04867 0.05741 Alpha virt. eigenvalues -- 0.09118 0.09774 0.12869 0.14071 0.16461 Alpha virt. eigenvalues -- 0.18147 0.22072 0.23018 0.26974 0.28204 Alpha virt. eigenvalues -- 0.31720 0.33202 0.35666 0.37897 0.39168 Alpha virt. eigenvalues -- 0.46465 0.46556 0.49860 0.51182 0.52421 Alpha virt. eigenvalues -- 0.52542 0.55146 0.56807 0.57417 0.59848 Alpha virt. eigenvalues -- 0.60024 0.62720 0.63874 0.66502 0.66889 Alpha virt. eigenvalues -- 0.72977 0.73402 0.75019 0.76367 0.77791 Alpha virt. eigenvalues -- 0.79033 0.79739 0.81432 0.82600 0.85508 Alpha virt. eigenvalues -- 0.86010 0.86898 0.87418 0.89678 0.96076 Alpha virt. eigenvalues -- 0.97555 0.99388 1.01629 1.02011 1.03403 Alpha virt. eigenvalues -- 1.04801 1.07437 1.09451 1.11819 1.14686 Alpha virt. eigenvalues -- 1.16299 1.21473 1.27008 1.27136 1.28809 Alpha virt. eigenvalues -- 1.31241 1.34563 1.36065 1.37475 1.38427 Alpha virt. eigenvalues -- 1.40463 1.40676 1.43425 1.45400 1.49727 Alpha virt. eigenvalues -- 1.52971 1.59333 1.63761 1.68079 1.71970 Alpha virt. eigenvalues -- 1.73478 1.75068 1.77102 1.77881 1.78765 Alpha virt. eigenvalues -- 1.79332 1.80146 1.81938 1.83118 1.83931 Alpha virt. eigenvalues -- 1.85675 1.88693 1.90017 1.91755 1.95686 Alpha virt. eigenvalues -- 1.99133 2.02840 2.04637 2.07868 2.12358 Alpha virt. eigenvalues -- 2.14535 2.15729 2.19361 2.19632 2.20252 Alpha virt. eigenvalues -- 2.26995 2.29905 2.31852 2.33621 2.35357 Alpha virt. eigenvalues -- 2.46402 2.47663 2.51554 2.52996 2.55687 Alpha virt. eigenvalues -- 2.59307 2.60134 2.63087 2.66670 2.70117 Alpha virt. eigenvalues -- 2.70589 2.75220 2.81815 2.86128 2.89550 Alpha virt. eigenvalues -- 2.94606 2.95148 2.97014 3.01598 3.08143 Alpha virt. eigenvalues -- 3.15558 3.29099 3.43160 3.90504 3.93766 Alpha virt. eigenvalues -- 3.95974 4.04301 4.07995 4.16254 4.28701 Alpha virt. eigenvalues -- 4.32468 4.53929 4.58020 4.69019 4.80402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.248370 0.282195 -0.151638 -0.026213 0.200341 -0.061258 2 C 0.282195 4.155852 0.241119 -0.049310 -0.031059 0.003027 3 N -0.151638 0.241119 7.293579 0.199063 -0.016469 0.005873 4 C -0.026213 -0.049310 0.199063 4.667944 0.438616 -0.039421 5 C 0.200341 -0.031059 -0.016469 0.438616 5.119006 0.282601 6 C -0.061258 0.003027 0.005873 -0.039421 0.282601 4.440767 7 N 0.004042 -0.000016 0.000004 -0.012226 -0.086072 0.169445 8 C 0.000194 0.000119 0.000205 -0.022514 -0.011370 0.001903 9 N 0.006376 0.000456 -0.067498 0.232758 -0.040244 -0.018433 10 O -0.002226 0.000024 -0.000050 0.004421 -0.081788 0.613386 11 O 0.000000 0.000000 -0.000044 0.000212 0.000306 0.000717 12 O -0.076593 0.655160 -0.079898 0.002225 0.001861 -0.000052 13 H -0.000066 -0.000071 -0.004153 -0.021914 0.003311 -0.000140 14 H -0.000076 0.000000 0.000013 -0.000239 0.007032 -0.008127 15 H 0.313980 -0.018038 0.005393 0.007223 -0.027695 -0.003376 16 H 0.005406 -0.011735 0.310750 -0.025616 0.005139 0.000026 7 8 9 10 11 12 1 N 0.004042 0.000194 0.006376 -0.002226 0.000000 -0.076593 2 C -0.000016 0.000119 0.000456 0.000024 0.000000 0.655160 3 N 0.000004 0.000205 -0.067498 -0.000050 -0.000044 -0.079898 4 C -0.012226 -0.022514 0.232758 0.004421 0.000212 0.002225 5 C -0.086072 -0.011370 -0.040244 -0.081788 0.000306 0.001861 6 C 0.169445 0.001903 -0.018433 0.613386 0.000717 -0.000052 7 N 7.395320 0.244011 -0.106178 -0.093503 -0.086631 0.000000 8 C 0.244011 4.141187 0.246363 0.001244 0.648827 0.000000 9 N -0.106178 0.246363 7.293440 0.000060 -0.089909 -0.000032 10 O -0.093503 0.001244 0.000060 8.068681 -0.000016 0.000000 11 O -0.086631 0.648827 -0.089909 -0.000016 8.009073 0.000000 12 O 0.000000 0.000000 -0.000032 0.000000 0.000000 7.998932 13 H 0.005409 -0.009090 0.302747 0.000004 0.006570 0.000000 14 H 0.279002 -0.014462 0.005040 0.006220 0.003483 0.000000 15 H 0.000149 -0.000024 -0.000037 0.004126 0.000000 0.002457 16 H 0.000007 -0.000083 -0.003055 0.000001 -0.000001 0.003921 13 14 15 16 1 N -0.000066 -0.000076 0.313980 0.005406 2 C -0.000071 0.000000 -0.018038 -0.011735 3 N -0.004153 0.000013 0.005393 0.310750 4 C -0.021914 -0.000239 0.007223 -0.025616 5 C 0.003311 0.007032 -0.027695 0.005139 6 C -0.000140 -0.008127 -0.003376 0.000026 7 N 0.005409 0.279002 0.000149 0.000007 8 C -0.009090 -0.014462 -0.000024 -0.000083 9 N 0.302747 0.005040 -0.000037 -0.003055 10 O 0.000004 0.006220 0.004126 0.000001 11 O 0.006570 0.003483 0.000000 -0.000001 12 O 0.000000 0.000000 0.002457 0.003921 13 H 0.353909 -0.000128 0.000002 0.001411 14 H -0.000128 0.363101 -0.000005 0.000000 15 H 0.000002 -0.000005 0.359223 -0.000091 16 H 0.001411 0.000000 -0.000091 0.357435 Mulliken atomic charges: 1 1 N -0.742832 2 C 0.772278 3 N -0.736247 4 C 0.644992 5 C 0.236484 6 C 0.613064 7 N -0.712764 8 C 0.773488 9 N -0.761854 10 O -0.520585 11 O -0.492588 12 O -0.507981 13 H 0.362201 14 H 0.359144 15 H 0.356715 16 H 0.356486 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.386118 2 C 0.772278 3 N -0.379762 4 C 0.644992 5 C 0.236484 6 C 0.613064 7 N -0.353620 8 C 0.773488 9 N -0.399653 10 O -0.520585 11 O -0.492588 12 O -0.507981 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 N -0.577842 2 C 1.210689 3 N -0.681485 4 C 0.812604 5 C -0.270289 6 C 1.279669 7 N -0.726964 8 C 1.244707 9 N -0.707950 10 O -0.856465 11 O -0.849513 12 O -0.888976 13 H 0.255079 14 H 0.229807 15 H 0.261801 16 H 0.265128 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.316041 2 C 1.210689 3 N -0.416357 4 C 0.812604 5 C -0.270289 6 C 1.279669 7 N -0.497157 8 C 1.244707 9 N -0.452871 10 O -0.856465 11 O -0.849513 12 O -0.888976 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): = 1943.6531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0599 Y= -3.5020 Z= 0.0004 Tot= 3.5025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.3471 YY= -62.4508 ZZ= -66.0797 XY= 2.2370 XZ= -0.0008 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3879 YY= 9.5084 ZZ= 5.8795 XY= 2.2370 XZ= -0.0008 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.7829 YYY= -56.5437 ZZZ= 0.0004 XYY= -27.9296 XXY= 38.1963 XXZ= 0.0007 XZZ= 0.9182 YZZ= 0.4276 YYZ= 0.0018 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2032.7453 YYYY= -660.2066 ZZZZ= -56.7130 XXXY= 69.5733 XXXZ= 0.0031 YYYX= -22.7265 YYYZ= 0.0001 ZZZX= -0.0016 ZZZY= -0.0001 XXYY= -360.9953 XXZZ= -275.3371 YYZZ= -121.2441 XXYZ= 0.0004 YYXZ= -0.0053 ZZXY= -0.4983 N-N= 6.908657028184D+02 E-N=-2.871326749303D+03 KE= 6.320077196427D+02 Exact polarizability: 118.064 1.898 95.284 -0.001 0.000 32.691 Approx polarizability: 179.369 4.493 179.524 -0.001 -0.001 50.735 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000177420 0.001211220 0.000003844 2 6 -0.000617180 -0.001736378 -0.000006521 3 7 0.000288022 0.000971082 0.000005104 4 6 0.000183630 -0.001615522 -0.000002535 5 6 0.001321383 0.001207546 -0.000001119 6 6 -0.000348269 -0.003824584 0.000000598 7 7 -0.000674750 0.002104663 0.000000176 8 6 0.001015188 -0.002662205 -0.000000608 9 7 -0.000676509 0.000973663 0.000000182 10 8 0.000154244 0.002903355 -0.000000218 11 8 -0.000985913 0.001495289 0.000000233 12 8 0.000561794 0.000914391 0.000001708 13 1 -0.000087573 -0.000521025 0.000000580 14 1 -0.000089148 -0.000376268 -0.000000013 15 1 0.000130097 -0.000532999 -0.000000292 16 1 0.000002405 -0.000512228 -0.000001118 ------------------------------------------------------------------- Cartesian Forces: Max 0.003824584 RMS 0.001067811 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. 188 basis functions, 352 primitive gaussians, 188 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 690.8657028184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 188 RedAO= T NBF= 188 NBsUse= 188 1.00D-06 NBFU= 188 The nuclear repulsion energy is now 690.8657028184 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) = -637.669781819 A.U. after 11 cycles Convg = 0.4752D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 188 NBasis= 188 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 188 NOA= 43 NOB= 43 NVA= 145 NVB= 145 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 5.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. Isotropic polarizability for W= 0.000000 81.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14285 -19.13272 -19.13121 -14.42717 -14.42085 Alpha occ. eigenvalues -- -14.40018 -14.39779 -10.35529 -10.33970 -10.31815 Alpha occ. eigenvalues -- -10.31454 -10.24666 -1.09372 -1.07925 -1.04906 Alpha occ. eigenvalues -- -1.02168 -0.98246 -0.94268 -0.92498 -0.79427 Alpha occ. eigenvalues -- -0.70129 -0.69483 -0.66857 -0.63140 -0.59049 Alpha occ. eigenvalues -- -0.56040 -0.52995 -0.51114 -0.50615 -0.49202 Alpha occ. eigenvalues -- -0.46705 -0.45016 -0.43702 -0.42654 -0.41787 Alpha occ. eigenvalues -- -0.38801 -0.33660 -0.31436 -0.30913 -0.29280 Alpha occ. eigenvalues -- -0.28859 -0.27314 -0.21702 Alpha virt. eigenvalues -- -0.03282 0.00453 0.03786 0.04494 0.05262 Alpha virt. eigenvalues -- 0.09677 0.09929 0.12970 0.13835 0.16545 Alpha virt. eigenvalues -- 0.18182 0.22143 0.22827 0.26885 0.28331 Alpha virt. eigenvalues -- 0.31595 0.33158 0.35715 0.37904 0.39173 Alpha virt. eigenvalues -- 0.46293 0.46429 0.49853 0.51090 0.52338 Alpha virt. eigenvalues -- 0.52709 0.55193 0.56963 0.57241 0.59637 Alpha virt. eigenvalues -- 0.60079 0.62741 0.63747 0.66733 0.67062 Alpha virt. eigenvalues -- 0.72784 0.73869 0.74747 0.76180 0.77968 Alpha virt. eigenvalues -- 0.78730 0.79522 0.81310 0.82278 0.85502 Alpha virt. eigenvalues -- 0.85912 0.86880 0.87603 0.89670 0.96043 Alpha virt. eigenvalues -- 0.98080 0.99499 1.01382 1.02012 1.03883 Alpha virt. eigenvalues -- 1.04642 1.07054 1.09663 1.11679 1.14810 Alpha virt. eigenvalues -- 1.16263 1.21727 1.26885 1.27073 1.28916 Alpha virt. eigenvalues -- 1.31119 1.34550 1.35839 1.37515 1.38560 Alpha virt. eigenvalues -- 1.40459 1.40659 1.43439 1.45396 1.49738 Alpha virt. eigenvalues -- 1.52889 1.59240 1.63750 1.68023 1.71908 Alpha virt. eigenvalues -- 1.73879 1.74963 1.76921 1.77587 1.78657 Alpha virt. eigenvalues -- 1.79434 1.80317 1.81858 1.83034 1.84272 Alpha virt. eigenvalues -- 1.85657 1.88513 1.90297 1.91863 1.95634 Alpha virt. eigenvalues -- 1.99049 2.02797 2.04825 2.07840 2.12184 Alpha virt. eigenvalues -- 2.14601 2.15725 2.19332 2.19599 2.20362 Alpha virt. eigenvalues -- 2.27040 2.29915 2.31969 2.33574 2.35249 Alpha virt. eigenvalues -- 2.46141 2.47685 2.51588 2.52928 2.55737 Alpha virt. eigenvalues -- 2.59245 2.59947 2.63133 2.66599 2.70344 Alpha virt. eigenvalues -- 2.70636 2.75149 2.81773 2.86284 2.89625 Alpha virt. eigenvalues -- 2.94523 2.95035 2.97116 3.01695 3.08092 Alpha virt. eigenvalues -- 3.15517 3.29185 3.43134 3.90474 3.93755 Alpha virt. eigenvalues -- 3.95840 4.04403 4.07904 4.16437 4.28743 Alpha virt. eigenvalues -- 4.32252 4.53932 4.57849 4.68935 4.80758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.237599 0.285056 -0.151076 -0.027637 0.204084 -0.060308 2 C 0.285056 4.156365 0.239415 -0.051157 -0.029901 0.003110 3 N -0.151076 0.239415 7.303763 0.195993 -0.016760 0.005863 4 C -0.027637 -0.051157 0.195993 4.689106 0.440644 -0.039899 5 C 0.204084 -0.029901 -0.016760 0.440644 5.113467 0.274284 6 C -0.060308 0.003110 0.005863 -0.039899 0.274284 4.448272 7 N 0.004029 -0.000019 -0.000002 -0.012208 -0.087754 0.163694 8 C 0.000208 0.000118 0.000185 -0.023349 -0.010970 0.001976 9 N 0.006384 0.000393 -0.068083 0.227715 -0.040122 -0.017823 10 O -0.002172 0.000022 -0.000048 0.004390 -0.080473 0.613932 11 O 0.000000 0.000000 -0.000044 0.000188 0.000299 0.000681 12 O -0.077160 0.654762 -0.079714 0.002134 0.001971 -0.000052 13 H -0.000069 -0.000072 -0.004358 -0.022848 0.003415 -0.000178 14 H -0.000075 0.000000 0.000013 -0.000197 0.006861 -0.007488 15 H 0.314693 -0.018126 0.005103 0.007175 -0.026803 -0.003246 16 H 0.005749 -0.011570 0.308905 -0.026495 0.005249 0.000029 7 8 9 10 11 12 1 N 0.004029 0.000208 0.006384 -0.002172 0.000000 -0.077160 2 C -0.000019 0.000118 0.000393 0.000022 0.000000 0.654762 3 N -0.000002 0.000185 -0.068083 -0.000048 -0.000044 -0.079714 4 C -0.012208 -0.023349 0.227715 0.004390 0.000188 0.002134 5 C -0.087754 -0.010970 -0.040122 -0.080473 0.000299 0.001971 6 C 0.163694 0.001976 -0.017823 0.613932 0.000681 -0.000052 7 N 7.395139 0.249620 -0.105663 -0.092947 -0.087419 0.000000 8 C 0.249620 4.137755 0.246215 0.001282 0.648374 0.000000 9 N -0.105663 0.246215 7.301712 0.000066 -0.090171 -0.000032 10 O -0.092947 0.001282 0.000066 8.043807 -0.000016 0.000000 11 O -0.087419 0.648374 -0.090171 -0.000016 8.020567 0.000000 12 O 0.000000 0.000000 -0.000032 0.000000 0.000000 8.002518 13 H 0.005713 -0.009031 0.301070 0.000004 0.007211 0.000000 14 H 0.280226 -0.014718 0.004867 0.006139 0.003114 0.000000 15 H 0.000147 -0.000023 -0.000036 0.003986 0.000000 0.002181 16 H 0.000008 -0.000084 -0.003192 0.000001 -0.000001 0.004378 13 14 15 16 1 N -0.000069 -0.000075 0.314693 0.005749 2 C -0.000072 0.000000 -0.018126 -0.011570 3 N -0.004358 0.000013 0.005103 0.308905 4 C -0.022848 -0.000197 0.007175 -0.026495 5 C 0.003415 0.006861 -0.026803 0.005249 6 C -0.000178 -0.007488 -0.003246 0.000029 7 N 0.005713 0.280226 0.000147 0.000008 8 C -0.009031 -0.014718 -0.000023 -0.000084 9 N 0.301070 0.004867 -0.000036 -0.003192 10 O 0.000004 0.006139 0.003986 0.000001 11 O 0.007211 0.003114 0.000000 -0.000001 12 O 0.000000 0.000000 0.002181 0.004378 13 H 0.369241 -0.000131 0.000002 0.001535 14 H -0.000131 0.355178 -0.000005 0.000000 15 H 0.000002 -0.000005 0.346985 -0.000091 16 H 0.001535 0.000000 -0.000091 0.372434 Mulliken atomic charges: 1 1 N -0.739307 2 C 0.771605 3 N -0.739155 4 C 0.636445 5 C 0.242509 6 C 0.617152 7 N -0.712563 8 C 0.772442 9 N -0.763298 10 O -0.497973 11 O -0.502784 12 O -0.510985 13 H 0.348495 14 H 0.366215 15 H 0.368058 16 H 0.343145 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.371249 2 C 0.771605 3 N -0.396010 4 C 0.636445 5 C 0.242509 6 C 0.617152 7 N -0.346348 8 C 0.772442 9 N -0.414804 10 O -0.497973 11 O -0.502784 12 O -0.510985 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 N -0.576824 2 C 1.206265 3 N -0.670600 4 C 0.782498 5 C -0.246353 6 C 1.260666 7 N -0.727209 8 C 1.255016 9 N -0.706213 10 O -0.817537 11 O -0.867672 12 O -0.893068 13 H 0.240641 14 H 0.236513 15 H 0.273582 16 H 0.250295 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.303242 2 C 1.206265 3 N -0.420305 4 C 0.782498 5 C -0.246353 6 C 1.260666 7 N -0.490696 8 C 1.255016 9 N -0.465572 10 O -0.817537 11 O -0.867672 12 O -0.893068 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): = 1943.7646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0428 Y= -2.5853 Z= 0.0004 Tot= 2.5856 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.7991 YY= -62.1465 ZZ= -66.0821 XY= 2.4713 XZ= -0.0008 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.7899 YY= 9.8627 ZZ= 5.9272 XY= 2.4713 XZ= -0.0008 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.4757 YYY= -50.8571 ZZZ= 0.0004 XYY= -27.5704 XXY= 41.3690 XXZ= 0.0007 XZZ= 0.9309 YZZ= 0.8494 YYZ= 0.0018 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2039.8222 YYYY= -655.6506 ZZZZ= -56.7160 XXXY= 70.8170 XXXZ= 0.0032 YYYX= -20.3861 YYYZ= 0.0001 ZZZX= -0.0016 ZZZY= -0.0001 XXYY= -362.3297 XXZZ= -275.5662 YYZZ= -121.0984 XXYZ= 0.0005 YYXZ= -0.0053 ZZXY= -0.3977 N-N= 6.908657028184D+02 E-N=-2.871313622182D+03 KE= 6.320107569502D+02 Exact polarizability: 117.372 1.651 95.571 -0.001 0.000 32.700 Approx polarizability: 177.749 3.597 180.649 -0.001 -0.001 50.761 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000370477 -0.000840539 0.000004342 2 6 0.000108755 0.001242785 -0.000006581 3 7 -0.000733600 -0.000964980 0.000004359 4 6 -0.000021686 0.002276761 -0.000002166 5 6 -0.001477904 -0.001817665 -0.000001320 6 6 0.000655407 0.003812494 0.000000596 7 7 0.000497477 -0.001645202 0.000000146 8 6 -0.000712556 0.002086474 -0.000000609 9 7 0.001038510 -0.001114012 0.000000271 10 8 -0.000290368 -0.002864327 -0.000000208 11 8 0.000713334 -0.001233325 0.000000213 12 8 -0.000214963 -0.000783986 0.000001742 13 1 -0.000067538 0.000545504 0.000000495 14 1 0.000139225 0.000279826 -0.000000005 15 1 -0.000108437 0.000520758 -0.000000487 16 1 0.000103867 0.000499434 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.003812494 RMS 0.001036457 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. 188 basis functions, 352 primitive gaussians, 188 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 690.8657028184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 188 RedAO= T NBF= 188 NBsUse= 188 1.00D-06 NBFU= 188 The nuclear repulsion energy is now 690.8657028316 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) = -637.671932559 A.U. after 8 cycles Convg = 0.6543D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 188 NBasis= 188 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 188 NOA= 43 NOB= 43 NVA= 145 NVB= 145 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 4.84D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 81.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14136 -19.13503 -19.13095 -14.42538 -14.41937 Alpha occ. eigenvalues -- -14.40101 -14.39860 -10.35414 -10.33949 -10.32001 Alpha occ. eigenvalues -- -10.31451 -10.24675 -1.09299 -1.07856 -1.05107 Alpha occ. eigenvalues -- -1.02106 -0.98161 -0.94311 -0.92466 -0.79424 Alpha occ. eigenvalues -- -0.70073 -0.69454 -0.66832 -0.63088 -0.58991 Alpha occ. eigenvalues -- -0.56018 -0.52963 -0.51064 -0.50664 -0.49253 Alpha occ. eigenvalues -- -0.46650 -0.44865 -0.43661 -0.42921 -0.41903 Alpha occ. eigenvalues -- -0.38729 -0.33695 -0.31299 -0.30836 -0.29376 Alpha occ. eigenvalues -- -0.28813 -0.27517 -0.21714 Alpha virt. eigenvalues -- -0.03356 0.00527 0.04340 0.04529 0.05550 Alpha virt. eigenvalues -- 0.09382 0.09813 0.12918 0.13955 0.16504 Alpha virt. eigenvalues -- 0.18164 0.22110 0.22921 0.26935 0.28264 Alpha virt. eigenvalues -- 0.31659 0.33180 0.35690 0.37899 0.39167 Alpha virt. eigenvalues -- 0.46423 0.46450 0.49860 0.51121 0.52398 Alpha virt. eigenvalues -- 0.52630 0.55164 0.56878 0.57330 0.59743 Alpha virt. eigenvalues -- 0.60053 0.62735 0.63810 0.66607 0.66981 Alpha virt. eigenvalues -- 0.72882 0.73643 0.74886 0.76277 0.77876 Alpha virt. eigenvalues -- 0.78887 0.79640 0.81379 0.82445 0.85487 Alpha virt. eigenvalues -- 0.85954 0.86887 0.87506 0.89671 0.96062 Alpha virt. eigenvalues -- 0.97819 0.99442 1.01551 1.01994 1.03616 Alpha virt. eigenvalues -- 1.04722 1.07247 1.09559 1.11746 1.14743 Alpha virt. eigenvalues -- 1.16282 1.21601 1.26947 1.27105 1.28864 Alpha virt. eigenvalues -- 1.31181 1.34558 1.35952 1.37496 1.38493 Alpha virt. eigenvalues -- 1.40459 1.40669 1.43430 1.45402 1.49730 Alpha virt. eigenvalues -- 1.52929 1.59286 1.63756 1.68052 1.71941 Alpha virt. eigenvalues -- 1.73681 1.75019 1.77011 1.77735 1.78710 Alpha virt. eigenvalues -- 1.79403 1.80218 1.81896 1.83072 1.84103 Alpha virt. eigenvalues -- 1.85666 1.88601 1.90156 1.91808 1.95660 Alpha virt. eigenvalues -- 1.99093 2.02819 2.04730 2.07853 2.12271 Alpha virt. eigenvalues -- 2.14569 2.15728 2.19346 2.19616 2.20306 Alpha virt. eigenvalues -- 2.27018 2.29913 2.31909 2.33597 2.35303 Alpha virt. eigenvalues -- 2.46272 2.47675 2.51574 2.52961 2.55711 Alpha virt. eigenvalues -- 2.59277 2.60042 2.63110 2.66635 2.70228 Alpha virt. eigenvalues -- 2.70613 2.75184 2.81794 2.86209 2.89588 Alpha virt. eigenvalues -- 2.94575 2.95095 2.97055 3.01641 3.08118 Alpha virt. eigenvalues -- 3.15538 3.29142 3.43147 3.90495 3.93758 Alpha virt. eigenvalues -- 3.95907 4.04353 4.07951 4.16344 4.28724 Alpha virt. eigenvalues -- 4.32358 4.53931 4.57934 4.68978 4.80580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.243066 0.283617 -0.151358 -0.026922 0.202120 -0.060792 2 C 0.283617 4.156168 0.240246 -0.050214 -0.030473 0.003069 3 N -0.151358 0.240246 7.298686 0.197481 -0.016611 0.005868 4 C -0.026922 -0.050214 0.197481 4.678566 0.439633 -0.039624 5 C 0.202120 -0.030473 -0.016611 0.439633 5.116418 0.278338 6 C -0.060792 0.003069 0.005868 -0.039624 0.278338 4.444603 7 N 0.004037 -0.000018 0.000001 -0.012238 -0.086873 0.166505 8 C 0.000200 0.000119 0.000196 -0.022898 -0.011198 0.001969 9 N 0.006383 0.000423 -0.067784 0.230146 -0.040164 -0.018149 10 O -0.002199 0.000023 -0.000049 0.004406 -0.081134 0.613677 11 O 0.000000 0.000000 -0.000044 0.000200 0.000303 0.000700 12 O -0.076872 0.654927 -0.079797 0.002179 0.001918 -0.000052 13 H -0.000067 -0.000072 -0.004254 -0.022379 0.003363 -0.000159 14 H -0.000076 0.000000 0.000013 -0.000218 0.006947 -0.007805 15 H 0.314383 -0.018086 0.005246 0.007199 -0.027247 -0.003309 16 H 0.005576 -0.011658 0.309899 -0.026051 0.005193 0.000028 7 8 9 10 11 12 1 N 0.004037 0.000200 0.006383 -0.002199 0.000000 -0.076872 2 C -0.000018 0.000119 0.000423 0.000023 0.000000 0.654927 3 N 0.000001 0.000196 -0.067784 -0.000049 -0.000044 -0.079797 4 C -0.012238 -0.022898 0.230146 0.004406 0.000200 0.002179 5 C -0.086873 -0.011198 -0.040164 -0.081134 0.000303 0.001918 6 C 0.166505 0.001969 -0.018149 0.613677 0.000700 -0.000052 7 N 7.395287 0.246782 -0.105907 -0.093224 -0.087017 0.000000 8 C 0.246782 4.139536 0.246256 0.001264 0.648569 0.000000 9 N -0.105907 0.246256 7.297641 0.000063 -0.090029 -0.000032 10 O -0.093224 0.001264 0.000063 8.056234 -0.000016 0.000000 11 O -0.087017 0.648569 -0.090029 -0.000016 8.014840 0.000000 12 O 0.000000 0.000000 -0.000032 0.000000 0.000000 8.000759 13 H 0.005560 -0.009063 0.301979 0.000004 0.006886 0.000000 14 H 0.279635 -0.014593 0.004953 0.006180 0.003296 0.000000 15 H 0.000148 -0.000023 -0.000037 0.004056 0.000000 0.002317 16 H 0.000007 -0.000083 -0.003122 0.000001 -0.000001 0.004146 13 14 15 16 1 N -0.000067 -0.000076 0.314383 0.005576 2 C -0.000072 0.000000 -0.018086 -0.011658 3 N -0.004254 0.000013 0.005246 0.309899 4 C -0.022379 -0.000218 0.007199 -0.026051 5 C 0.003363 0.006947 -0.027247 0.005193 6 C -0.000159 -0.007805 -0.003309 0.000028 7 N 0.005560 0.279635 0.000148 0.000007 8 C -0.009063 -0.014593 -0.000023 -0.000083 9 N 0.301979 0.004953 -0.000037 -0.003122 10 O 0.000004 0.006180 0.004056 0.000001 11 O 0.006886 0.003296 0.000000 -0.000001 12 O 0.000000 0.000000 0.002317 0.004146 13 H 0.361459 -0.000129 0.000002 0.001472 14 H -0.000129 0.359108 -0.000005 0.000000 15 H 0.000002 -0.000005 0.353030 -0.000091 16 H 0.001472 0.000000 -0.000091 0.364822 Mulliken atomic charges: 1 1 N -0.741096 2 C 0.771928 3 N -0.737740 4 C 0.640734 5 C 0.239468 6 C 0.615134 7 N -0.712685 8 C 0.772968 9 N -0.762622 10 O -0.509286 11 O -0.497688 12 O -0.509492 13 H 0.355399 14 H 0.362694 15 H 0.362419 16 H 0.349864 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.378677 2 C 0.771928 3 N -0.387876 4 C 0.640734 5 C 0.239468 6 C 0.615134 7 N -0.349991 8 C 0.772968 9 N -0.407222 10 O -0.509286 11 O -0.497688 12 O -0.509492 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 N -0.577328 2 C 1.208430 3 N -0.676109 4 C 0.797657 5 C -0.258501 6 C 1.270358 7 N -0.727132 8 C 1.249885 9 N -0.707139 10 O -0.837072 11 O -0.858609 12 O -0.891033 13 H 0.247918 14 H 0.233171 15 H 0.267728 16 H 0.257778 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.309600 2 C 1.208430 3 N -0.418331 4 C 0.797657 5 C -0.258501 6 C 1.270358 7 N -0.493961 8 C 1.249885 9 N -0.459221 10 O -0.837072 11 O -0.858609 12 O -0.891033 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): = 1943.7076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0511 Y= -3.0440 Z= -0.1566 Tot= 3.0484 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.5735 YY= -62.2965 ZZ= -66.0810 XY= 2.3542 XZ= 0.0001 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5898 YY= 9.6871 ZZ= 5.9027 XY= 2.3542 XZ= 0.0001 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.6329 YYY= -53.7047 ZZZ= -0.1884 XYY= -27.7511 XXY= 39.7824 XXZ= -0.6542 XZZ= 0.9248 YZZ= 0.6384 YYZ= -0.2826 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2036.2910 YYYY= -657.9028 ZZZZ= -56.7148 XXXY= 70.1952 XXXZ= 0.2662 YYYX= -21.5565 YYYZ= -0.1824 ZZZX= -0.0003 ZZZY= -0.0016 XXYY= -361.6547 XXZZ= -275.4522 YYZZ= -121.1701 XXYZ= 0.2454 YYXZ= -0.1568 ZZXY= -0.4479 N-N= 6.908657028316D+02 E-N=-2.871320317798D+03 KE= 6.320091892240D+02 Exact polarizability: 117.713 1.774 95.424 0.000 -0.005 32.696 Approx polarizability: 178.543 4.042 180.082 0.000 -0.025 50.748 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000090550 0.000186167 0.000678177 2 6 -0.000247494 -0.000241996 -0.000716241 3 7 -0.000224012 -0.000000781 0.000676864 4 6 0.000077880 0.000347597 -0.000361679 5 6 -0.000082903 -0.000325909 0.000002912 6 6 0.000168431 0.000012088 -0.000603361 7 7 -0.000092396 0.000235963 0.000709007 8 6 0.000146706 -0.000296215 -0.000773582 9 7 0.000187895 -0.000073975 0.000638812 10 8 -0.000069800 -0.000018675 0.000724309 11 8 -0.000140018 0.000141459 0.000759811 12 8 0.000170908 0.000066230 0.000764601 13 1 -0.000079108 0.000027959 -0.000617923 14 1 0.000021629 -0.000051310 -0.000583598 15 1 0.000014562 -0.000017101 -0.000646389 16 1 0.000057169 0.000008498 -0.000651721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773582 RMS 0.000394617 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. 188 basis functions, 352 primitive gaussians, 188 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 690.8657028184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 188 RedAO= T NBF= 188 NBsUse= 188 1.00D-06 NBFU= 188 The nuclear repulsion energy is now 690.8657028052 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) = -637.671933157 A.U. after 8 cycles Convg = 0.7419D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 188 NBasis= 188 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 188 NOA= 43 NOB= 43 NVA= 145 NVB= 145 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 4.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 81.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14136 -19.13503 -19.13095 -14.42538 -14.41937 Alpha occ. eigenvalues -- -14.40101 -14.39860 -10.35414 -10.33949 -10.32001 Alpha occ. eigenvalues -- -10.31451 -10.24675 -1.09299 -1.07856 -1.05107 Alpha occ. eigenvalues -- -1.02106 -0.98161 -0.94311 -0.92466 -0.79424 Alpha occ. eigenvalues -- -0.70073 -0.69454 -0.66832 -0.63088 -0.58991 Alpha occ. eigenvalues -- -0.56018 -0.52963 -0.51064 -0.50664 -0.49253 Alpha occ. eigenvalues -- -0.46650 -0.44865 -0.43661 -0.42921 -0.41903 Alpha occ. eigenvalues -- -0.38729 -0.33695 -0.31299 -0.30836 -0.29376 Alpha occ. eigenvalues -- -0.28813 -0.27517 -0.21714 Alpha virt. eigenvalues -- -0.03356 0.00527 0.04340 0.04529 0.05550 Alpha virt. eigenvalues -- 0.09382 0.09813 0.12918 0.13955 0.16504 Alpha virt. eigenvalues -- 0.18164 0.22110 0.22921 0.26935 0.28264 Alpha virt. eigenvalues -- 0.31659 0.33180 0.35690 0.37899 0.39167 Alpha virt. eigenvalues -- 0.46423 0.46450 0.49860 0.51122 0.52398 Alpha virt. eigenvalues -- 0.52630 0.55164 0.56878 0.57330 0.59743 Alpha virt. eigenvalues -- 0.60054 0.62735 0.63810 0.66607 0.66981 Alpha virt. eigenvalues -- 0.72882 0.73643 0.74885 0.76277 0.77876 Alpha virt. eigenvalues -- 0.78887 0.79640 0.81379 0.82445 0.85487 Alpha virt. eigenvalues -- 0.85954 0.86887 0.87506 0.89671 0.96062 Alpha virt. eigenvalues -- 0.97819 0.99442 1.01551 1.01994 1.03616 Alpha virt. eigenvalues -- 1.04722 1.07247 1.09559 1.11746 1.14743 Alpha virt. eigenvalues -- 1.16282 1.21601 1.26947 1.27105 1.28864 Alpha virt. eigenvalues -- 1.31181 1.34558 1.35952 1.37496 1.38494 Alpha virt. eigenvalues -- 1.40458 1.40670 1.43430 1.45402 1.49731 Alpha virt. eigenvalues -- 1.52929 1.59286 1.63756 1.68052 1.71941 Alpha virt. eigenvalues -- 1.73681 1.75019 1.77011 1.77735 1.78710 Alpha virt. eigenvalues -- 1.79403 1.80218 1.81896 1.83072 1.84103 Alpha virt. eigenvalues -- 1.85666 1.88601 1.90156 1.91808 1.95660 Alpha virt. eigenvalues -- 1.99093 2.02819 2.04730 2.07853 2.12271 Alpha virt. eigenvalues -- 2.14569 2.15728 2.19346 2.19616 2.20306 Alpha virt. eigenvalues -- 2.27018 2.29913 2.31909 2.33597 2.35303 Alpha virt. eigenvalues -- 2.46272 2.47675 2.51574 2.52961 2.55711 Alpha virt. eigenvalues -- 2.59277 2.60042 2.63110 2.66635 2.70228 Alpha virt. eigenvalues -- 2.70613 2.75184 2.81794 2.86209 2.89588 Alpha virt. eigenvalues -- 2.94575 2.95095 2.97055 3.01641 3.08118 Alpha virt. eigenvalues -- 3.15538 3.29142 3.43147 3.90495 3.93758 Alpha virt. eigenvalues -- 3.95907 4.04353 4.07951 4.16344 4.28724 Alpha virt. eigenvalues -- 4.32358 4.53931 4.57934 4.68978 4.80580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.243071 0.283618 -0.151360 -0.026921 0.202119 -0.060793 2 C 0.283618 4.156165 0.240247 -0.050215 -0.030473 0.003069 3 N -0.151360 0.240247 7.298691 0.197480 -0.016610 0.005868 4 C -0.026921 -0.050215 0.197480 4.678564 0.439633 -0.039624 5 C 0.202119 -0.030473 -0.016610 0.439633 5.116417 0.278337 6 C -0.060793 0.003069 0.005868 -0.039624 0.278337 4.444605 7 N 0.004037 -0.000018 0.000001 -0.012238 -0.086873 0.166504 8 C 0.000200 0.000119 0.000196 -0.022898 -0.011198 0.001969 9 N 0.006384 0.000423 -0.067784 0.230146 -0.040163 -0.018149 10 O -0.002199 0.000023 -0.000049 0.004406 -0.081134 0.613677 11 O 0.000000 0.000000 -0.000044 0.000200 0.000303 0.000700 12 O -0.076872 0.654928 -0.079797 0.002179 0.001918 -0.000052 13 H -0.000067 -0.000072 -0.004254 -0.022379 0.003363 -0.000159 14 H -0.000076 0.000000 0.000013 -0.000218 0.006947 -0.007805 15 H 0.314383 -0.018086 0.005246 0.007199 -0.027247 -0.003309 16 H 0.005575 -0.011657 0.309899 -0.026051 0.005193 0.000028 7 8 9 10 11 12 1 N 0.004037 0.000200 0.006384 -0.002199 0.000000 -0.076872 2 C -0.000018 0.000119 0.000423 0.000023 0.000000 0.654928 3 N 0.000001 0.000196 -0.067784 -0.000049 -0.000044 -0.079797 4 C -0.012238 -0.022898 0.230146 0.004406 0.000200 0.002179 5 C -0.086873 -0.011198 -0.040163 -0.081134 0.000303 0.001918 6 C 0.166504 0.001969 -0.018149 0.613677 0.000700 -0.000052 7 N 7.395287 0.246782 -0.105907 -0.093224 -0.087017 0.000000 8 C 0.246782 4.139537 0.246256 0.001264 0.648569 0.000000 9 N -0.105907 0.246256 7.297640 0.000063 -0.090029 -0.000032 10 O -0.093224 0.001264 0.000063 8.056234 -0.000016 0.000000 11 O -0.087017 0.648569 -0.090029 -0.000016 8.014841 0.000000 12 O 0.000000 0.000000 -0.000032 0.000000 0.000000 8.000758 13 H 0.005560 -0.009063 0.301979 0.000004 0.006886 0.000000 14 H 0.279635 -0.014593 0.004953 0.006180 0.003296 0.000000 15 H 0.000148 -0.000023 -0.000037 0.004056 0.000000 0.002317 16 H 0.000007 -0.000083 -0.003122 0.000001 -0.000001 0.004146 13 14 15 16 1 N -0.000067 -0.000076 0.314383 0.005575 2 C -0.000072 0.000000 -0.018086 -0.011657 3 N -0.004254 0.000013 0.005246 0.309899 4 C -0.022379 -0.000218 0.007199 -0.026051 5 C 0.003363 0.006947 -0.027247 0.005193 6 C -0.000159 -0.007805 -0.003309 0.000028 7 N 0.005560 0.279635 0.000148 0.000007 8 C -0.009063 -0.014593 -0.000023 -0.000083 9 N 0.301979 0.004953 -0.000037 -0.003122 10 O 0.000004 0.006180 0.004056 0.000001 11 O 0.006886 0.003296 0.000000 -0.000001 12 O 0.000000 0.000000 0.002317 0.004146 13 H 0.361460 -0.000129 0.000002 0.001472 14 H -0.000129 0.359108 -0.000005 0.000000 15 H 0.000002 -0.000005 0.353028 -0.000091 16 H 0.001472 0.000000 -0.000091 0.364819 Mulliken atomic charges: 1 1 N -0.741100 2 C 0.771929 3 N -0.737744 4 C 0.640735 5 C 0.239470 6 C 0.615133 7 N -0.712684 8 C 0.772968 9 N -0.762621 10 O -0.509286 11 O -0.497688 12 O -0.509492 13 H 0.355398 14 H 0.362694 15 H 0.362421 16 H 0.349866 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.378679 2 C 0.771929 3 N -0.387878 4 C 0.640735 5 C 0.239470 6 C 0.615133 7 N -0.349990 8 C 0.772968 9 N -0.407223 10 O -0.509286 11 O -0.497688 12 O -0.509492 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 N -0.577331 2 C 1.208431 3 N -0.676113 4 C 0.797658 5 C -0.258501 6 C 1.270357 7 N -0.727132 8 C 1.249885 9 N -0.707139 10 O -0.837072 11 O -0.858609 12 O -0.891032 13 H 0.247917 14 H 0.233171 15 H 0.267730 16 H 0.257780 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.309602 2 C 1.208431 3 N -0.418333 4 C 0.797658 5 C -0.258501 6 C 1.270357 7 N -0.493961 8 C 1.249885 9 N -0.459221 10 O -0.837072 11 O -0.858609 12 O -0.891032 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): = 1943.7076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0511 Y= -3.0440 Z= 0.1574 Tot= 3.0485 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.5735 YY= -62.2965 ZZ= -66.0810 XY= 2.3542 XZ= -0.0016 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5898 YY= 9.6871 ZZ= 5.9027 XY= 2.3542 XZ= -0.0016 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.6327 YYY= -53.7047 ZZZ= 0.1892 XYY= -27.7511 XXY= 39.7824 XXZ= 0.6557 XZZ= 0.9248 YZZ= 0.6384 YYZ= 0.2863 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2036.2904 YYYY= -657.9027 ZZZZ= -56.7148 XXXY= 70.1953 XXXZ= -0.2599 YYYX= -21.5565 YYYZ= 0.1825 ZZZX= -0.0028 ZZZY= 0.0014 XXYY= -361.6547 XXZZ= -275.4522 YYZZ= -121.1701 XXYZ= -0.2445 YYXZ= 0.1462 ZZXY= -0.4479 N-N= 6.908657028052D+02 E-N=-2.871320322599D+03 KE= 6.320091893150D+02 Exact polarizability: 117.713 1.774 95.424 -0.001 0.005 32.696 Approx polarizability: 178.543 4.042 180.082 -0.003 0.024 50.748 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000090506 0.000186406 -0.000669990 2 6 -0.000247880 -0.000242045 0.000703136 3 7 -0.000224066 -0.000001098 -0.000667394 4 6 0.000078053 0.000347761 0.000356975 5 6 -0.000082745 -0.000326037 -0.000005352 6 6 0.000168416 0.000012016 0.000604554 7 7 -0.000092408 0.000235927 -0.000708685 8 6 0.000146642 -0.000296177 0.000772365 9 7 0.000187871 -0.000073882 -0.000638361 10 8 -0.000069793 -0.000018633 -0.000724735 11 8 -0.000139994 0.000141439 -0.000759364 12 8 0.000171137 0.000066260 -0.000761150 13 1 -0.000079109 0.000027943 0.000619001 14 1 0.000021633 -0.000051305 0.000583580 15 1 0.000014567 -0.000017127 0.000645609 16 1 0.000057170 0.000008552 0.000649810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772365 RMS 0.000393183 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 3.8202540584D-05 Isotropic polarizability= 81.95 Bohr**3. 1 2 3 1 0.117726D+03 2 0.177394D+01 0.954253D+02 3 -0.591655D-03 -0.101985D-03 0.326952D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.5025085999D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 4.4203303945D-03 Max difference in off-diagonal hyperpolarizabilities= 8.0713933482D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.253330D+03 K= 2 block: 1 2 1 0.183079D+03 2 0.652335D+02 -0.760496D+02 K= 3 block: 1 2 3 1 0.104839D-01 2 0.218592D-02 0.909622D-02 3 0.275067D+00 -0.250128D+01 0.520414D-03 Full mass-weighted force constant matrix: Low frequencies --- -5.6636 -2.1002 0.0007 0.0012 0.0014 3.4726 Low frequencies --- 88.8921 135.3930 155.9952 Diagonal vibrational polarizability: 25.9721627 15.0664849 67.6857916 Diagonal vibrational hyperpolarizability: -7.2162565 -27.1545005 0.0582565 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 -- 88.8921 135.3929 155.9949 Red. masses -- 12.9705 8.7474 7.5272 Frc consts -- 0.0604 0.0945 0.1079 IR Inten -- 1.1584 0.0001 1.9166 Raman Activ -- 0.0402 0.4132 0.3798 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 7 0.00 0.00 0.11 0.00 0.00 0.45 0.00 0.00 0.02 2 6 0.00 0.00 -0.10 0.00 0.00 0.04 0.00 0.00 -0.02 3 7 0.00 0.00 0.22 0.00 0.00 -0.07 0.00 0.00 -0.25 4 6 0.00 0.00 0.34 0.00 0.00 0.03 0.00 0.00 -0.02 5 6 0.00 0.00 0.31 0.00 0.00 0.33 0.00 0.00 0.14 6 6 0.00 0.00 0.09 0.00 0.00 -0.03 0.00 0.00 0.03 7 7 0.00 0.00 0.04 0.00 0.00 -0.21 0.00 0.00 0.47 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.08 9 7 0.00 0.00 0.36 0.00 0.00 -0.27 0.00 0.00 -0.04 10 8 0.00 0.00 -0.09 0.00 0.00 -0.22 0.00 0.00 -0.36 11 8 0.00 0.00 -0.48 0.00 0.00 0.27 0.00 0.00 -0.13 12 8 0.00 0.00 -0.48 0.00 0.00 -0.20 0.00 0.00 0.14 13 1 0.00 0.00 0.13 0.00 0.00 0.06 0.00 0.00 -0.50 14 1 0.00 0.00 -0.26 0.00 0.00 -0.21 0.00 0.00 0.35 15 1 0.00 0.00 -0.16 0.00 0.00 0.36 0.00 0.00 0.37 16 1 0.00 0.00 0.06 0.00 0.00 -0.49 0.00 0.00 -0.10 4 5 6 A A A Frequencies -- 217.6001 230.5369 283.8989 Red. masses -- 7.1704 10.8350 8.1515 Frc consts -- 0.2000 0.3393 0.3871 IR Inten -- 11.2399 7.1777 36.5119 Raman Activ -- 0.6660 1.8399 0.1880 Depolar (P) -- 0.7500 0.7464 0.7500 Depolar (U) -- 0.8571 0.8548 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.20 0.03 0.00 0.00 0.00 0.43 2 6 0.00 0.00 0.12 -0.03 -0.13 0.00 0.00 0.00 0.08 3 7 0.00 0.00 0.44 0.10 0.07 0.00 0.00 0.00 -0.18 4 6 0.00 0.00 -0.12 -0.01 0.23 0.00 0.00 0.00 -0.30 5 6 0.00 0.00 -0.26 -0.08 0.24 0.00 0.00 0.00 -0.31 6 6 0.00 0.00 -0.03 0.07 0.14 0.00 0.00 0.00 -0.07 7 7 0.00 0.00 0.27 0.00 -0.04 0.00 0.00 0.00 -0.02 8 6 0.00 0.00 -0.01 -0.06 -0.03 0.00 0.00 0.00 0.10 9 7 0.00 0.00 -0.28 -0.11 0.12 0.00 0.00 0.00 0.38 10 8 0.00 0.00 -0.05 0.44 0.12 0.00 0.00 0.00 0.00 11 8 0.00 0.00 -0.01 -0.14 -0.18 0.00 0.00 0.00 -0.05 12 8 0.00 0.00 -0.17 0.00 -0.45 0.00 0.00 0.00 -0.03 13 1 0.00 0.00 -0.26 -0.25 0.11 0.00 0.00 0.00 -0.28 14 1 0.00 0.00 0.41 0.01 -0.06 0.00 0.00 0.00 -0.10 15 1 0.00 0.00 -0.51 -0.38 -0.05 0.00 0.00 0.00 -0.56 16 1 0.00 0.00 -0.13 0.25 0.03 0.00 0.00 0.00 -0.15 7 8 9 A A A Frequencies -- 358.0461 381.4719 430.2012 Red. masses -- 13.9700 1.1663 1.1266 Frc consts -- 1.0552 0.1000 0.1228 IR Inten -- 9.1214 22.5371 0.2840 Raman Activ -- 2.5481 2.5267 2.8175 Depolar (P) -- 0.6605 0.7500 0.7500 Depolar (U) -- 0.7956 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.13 -0.09 0.00 0.00 0.00 -0.04 0.00 0.00 0.02 2 6 -0.19 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 3 7 -0.17 -0.08 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 4 6 -0.08 -0.10 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 5 6 -0.11 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.02 -0.10 0.00 0.00 0.00 0.01 0.00 0.00 0.03 7 7 -0.12 -0.09 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 8 6 0.04 0.03 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 9 7 0.03 -0.09 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 10 8 0.55 -0.12 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 11 8 0.29 0.51 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 12 8 -0.23 0.13 0.00 0.00 0.00 0.01 0.00 0.00 0.03 13 1 0.03 -0.09 0.00 0.00 0.00 0.11 0.00 0.00 0.82 14 1 -0.16 -0.02 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 15 1 -0.15 -0.09 0.00 0.00 0.00 0.42 0.00 0.00 -0.51 16 1 -0.17 -0.08 0.00 0.00 0.00 -0.89 0.00 0.00 -0.22 10 11 12 A A A Frequencies -- 453.8590 472.4838 494.2708 Red. masses -- 10.3676 8.0612 1.2134 Frc consts -- 1.2583 1.0603 0.1747 IR Inten -- 18.3782 3.4157 256.0456 Raman Activ -- 7.5994 0.7925 0.6231 Depolar (P) -- 0.3632 0.2167 0.7500 Depolar (U) -- 0.5328 0.3562 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.20 0.03 0.00 0.00 0.28 0.00 0.00 0.00 -0.03 2 6 -0.24 0.01 0.00 0.02 0.23 0.00 0.00 0.00 -0.03 3 7 -0.11 0.04 0.00 -0.02 0.28 0.00 0.00 0.00 0.02 4 6 -0.04 0.07 0.00 0.01 0.07 0.00 0.00 0.00 0.00 5 6 -0.12 0.03 0.00 -0.03 0.05 0.00 0.00 0.00 0.09 6 6 0.04 -0.14 0.00 -0.03 -0.13 0.00 0.00 0.00 0.05 7 7 0.31 0.06 0.00 -0.08 -0.18 0.00 0.00 0.00 -0.04 8 6 0.37 0.06 0.00 0.04 -0.16 0.00 0.00 0.00 0.00 9 7 0.15 0.28 0.00 -0.03 -0.12 0.00 0.00 0.00 0.01 10 8 -0.10 -0.16 0.00 -0.15 -0.14 0.00 0.00 0.00 -0.01 11 8 0.23 -0.26 0.00 0.21 0.15 0.00 0.00 0.00 0.02 12 8 -0.26 -0.01 0.00 0.08 -0.30 0.00 0.00 0.00 0.05 13 1 0.16 0.28 0.00 -0.25 -0.14 0.00 0.00 0.00 -0.55 14 1 0.15 0.32 0.00 -0.07 -0.20 0.00 0.00 0.00 -0.01 15 1 -0.21 0.03 0.00 0.20 0.37 0.00 0.00 0.00 -0.75 16 1 -0.07 0.03 0.00 -0.23 0.34 0.00 0.00 0.00 -0.36 13 14 15 A A A Frequencies -- 547.4476 600.9903 622.5799 Red. masses -- 7.0026 8.8863 2.0114 Frc consts -- 1.2365 1.8911 0.4593 IR Inten -- 13.7247 11.5988 1.0874 Raman Activ -- 6.4402 18.6419 2.5844 Depolar (P) -- 0.5410 0.1234 0.7500 Depolar (U) -- 0.7021 0.2196 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.15 0.06 0.00 0.07 -0.06 0.00 0.00 0.00 0.06 2 6 -0.02 0.10 0.00 -0.20 0.04 0.00 0.00 0.00 -0.06 3 7 -0.19 0.01 0.00 -0.18 0.05 0.00 0.00 0.00 -0.04 4 6 -0.14 -0.15 0.00 0.00 -0.14 0.00 0.00 0.00 0.21 5 6 0.12 -0.16 0.00 0.17 -0.05 0.00 0.00 0.00 -0.07 6 6 0.17 -0.13 0.00 0.14 0.32 0.00 0.00 0.00 -0.16 7 7 0.20 0.18 0.00 0.12 0.03 0.00 0.00 0.00 -0.02 8 6 -0.12 0.22 0.00 0.04 -0.14 0.00 0.00 0.00 -0.05 9 7 -0.05 0.10 0.00 0.03 -0.28 0.00 0.00 0.00 0.01 10 8 0.07 -0.13 0.00 -0.05 0.38 0.00 0.00 0.00 0.04 11 8 -0.22 0.10 0.00 0.11 -0.04 0.00 0.00 0.00 0.00 12 8 0.01 -0.22 0.00 -0.23 -0.13 0.00 0.00 0.00 0.02 13 1 0.26 0.12 0.00 0.05 -0.28 0.00 0.00 0.00 -0.10 14 1 0.22 0.15 0.00 0.30 -0.25 0.00 0.00 0.00 0.89 15 1 0.38 0.16 0.00 0.26 0.03 0.00 0.00 0.00 -0.01 16 1 -0.44 0.08 0.00 -0.28 0.08 0.00 0.00 0.00 -0.33 16 17 18 A A A Frequencies -- 674.6730 681.4719 719.7500 Red. masses -- 1.8324 4.8179 7.5769 Frc consts -- 0.4914 1.3183 2.3126 IR Inten -- 94.1520 23.0684 62.9269 Raman Activ -- 1.0593 3.2661 1.0625 Depolar (P) -- 0.7500 0.2078 0.7500 Depolar (U) -- 0.8571 0.3441 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 -0.03 -0.07 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 -0.08 -0.01 -0.13 0.00 0.00 0.00 0.14 3 7 0.00 0.00 -0.02 0.05 -0.04 0.00 0.00 0.00 -0.07 4 6 0.00 0.00 0.19 -0.06 0.17 0.00 0.00 0.00 0.19 5 6 0.00 0.00 -0.13 0.06 0.11 0.00 0.00 0.00 -0.31 6 6 0.00 0.00 -0.04 0.26 -0.04 0.00 0.00 0.00 0.57 7 7 0.00 0.00 0.05 0.22 -0.08 0.00 0.00 0.00 -0.21 8 6 0.00 0.00 0.08 -0.11 -0.10 0.00 0.00 0.00 0.12 9 7 0.00 0.00 -0.06 -0.18 0.03 0.00 0.00 0.00 -0.06 10 8 0.00 0.00 0.03 -0.14 -0.05 0.00 0.00 0.00 -0.17 11 8 0.00 0.00 0.00 0.01 0.17 0.00 0.00 0.00 -0.04 12 8 0.00 0.00 0.03 -0.04 0.05 0.00 0.00 0.00 -0.04 13 1 0.00 0.00 -0.25 -0.41 0.01 0.00 0.00 0.00 -0.19 14 1 0.00 0.00 -0.90 0.42 -0.40 0.00 0.00 0.00 0.59 15 1 0.00 0.00 0.04 -0.24 -0.16 0.00 0.00 0.00 0.18 16 1 0.00 0.00 -0.21 0.30 -0.11 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 735.0717 740.8050 771.8059 Red. masses -- 8.3148 10.1616 6.4872 Frc consts -- 2.6471 3.2856 2.2768 IR Inten -- 18.4671 16.2600 9.8319 Raman Activ -- 0.1532 0.0736 2.6438 Depolar (P) -- 0.7500 0.7500 0.2801 Depolar (U) -- 0.8571 0.8571 0.4376 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 0.00 0.00 -0.16 -0.03 0.06 0.00 2 6 0.00 0.00 -0.46 0.00 0.00 0.56 0.20 -0.03 0.00 3 7 0.00 0.00 0.16 0.00 0.00 -0.16 -0.26 -0.21 0.00 4 6 0.00 0.00 -0.14 0.00 0.00 0.05 -0.26 -0.06 0.00 5 6 0.00 0.00 0.07 0.00 0.00 0.11 -0.09 0.02 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.28 -0.02 0.09 0.00 7 7 0.00 0.00 -0.16 0.00 0.00 -0.07 0.05 -0.01 0.00 8 6 0.00 0.00 0.53 0.00 0.00 0.51 0.11 -0.06 0.00 9 7 0.00 0.00 -0.11 0.00 0.00 -0.13 -0.15 0.10 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.08 0.01 0.12 0.00 11 8 0.00 0.00 -0.17 0.00 0.00 -0.16 0.18 -0.03 0.00 12 8 0.00 0.00 0.12 0.00 0.00 -0.15 0.28 0.00 0.00 13 1 0.00 0.00 0.19 0.00 0.00 -0.02 -0.29 0.09 0.00 14 1 0.00 0.00 0.48 0.00 0.00 0.04 0.03 0.02 0.00 15 1 0.00 0.00 0.16 0.00 0.00 -0.36 -0.28 -0.05 0.00 16 1 0.00 0.00 0.27 0.00 0.00 -0.26 -0.62 -0.11 0.00 22 23 24 A A A Frequencies -- 879.5030 959.5949 992.1127 Red. masses -- 4.9390 4.5995 2.8763 Frc consts -- 2.2510 2.4954 1.6681 IR Inten -- 0.8153 61.9419 5.6363 Raman Activ -- 5.5695 6.6572 8.2485 Depolar (P) -- 0.6710 0.1303 0.2642 Depolar (U) -- 0.8031 0.2305 0.4180 Atom AN X Y Z X Y Z X Y Z 1 7 0.30 -0.15 0.00 0.00 0.29 0.00 0.05 0.05 0.00 2 6 -0.06 -0.03 0.00 -0.09 0.11 0.00 -0.03 0.03 0.00 3 7 -0.04 0.01 0.00 0.12 -0.34 0.00 0.11 -0.06 0.00 4 6 -0.06 0.10 0.00 -0.02 -0.06 0.00 -0.04 0.01 0.00 5 6 0.12 -0.03 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 6 6 -0.03 0.00 0.00 0.04 0.02 0.00 -0.09 -0.02 0.00 7 7 -0.18 -0.10 0.00 -0.02 -0.11 0.00 0.05 0.19 0.00 8 6 0.04 -0.05 0.00 -0.05 -0.03 0.00 0.07 0.01 0.00 9 7 -0.09 0.28 0.00 0.07 0.09 0.00 -0.21 -0.13 0.00 10 8 0.00 0.02 0.00 -0.01 0.05 0.00 0.03 -0.03 0.00 11 8 0.09 -0.03 0.00 -0.02 0.02 0.00 0.06 -0.03 0.00 12 8 -0.10 -0.05 0.00 -0.08 -0.03 0.00 -0.03 -0.01 0.00 13 1 -0.33 0.27 0.00 0.18 0.10 0.00 -0.53 -0.16 0.00 14 1 -0.24 -0.02 0.00 0.10 -0.31 0.00 -0.13 0.50 0.00 15 1 0.66 -0.01 0.00 0.29 0.42 0.00 0.24 0.13 0.00 16 1 0.13 -0.04 0.00 0.36 -0.43 0.00 0.42 -0.15 0.00 25 26 27 A A A Frequencies -- 1095.2665 1184.0528 1251.7527 Red. masses -- 5.7463 3.0917 2.6009 Frc consts -- 4.0614 2.5538 2.4011 IR Inten -- 54.4258 11.9173 6.8675 Raman Activ -- 8.5824 2.0440 10.7589 Depolar (P) -- 0.7425 0.3549 0.2430 Depolar (U) -- 0.8522 0.5239 0.3910 Atom AN X Y Z X Y Z X Y Z 1 7 0.09 0.15 0.00 -0.10 -0.07 0.00 0.10 0.05 0.00 2 6 0.02 -0.22 0.00 -0.02 0.24 0.00 0.00 -0.03 0.00 3 7 -0.17 -0.10 0.00 0.07 -0.02 0.00 -0.07 0.02 0.00 4 6 0.01 0.16 0.00 -0.06 -0.08 0.00 -0.09 -0.01 0.00 5 6 0.05 0.20 0.00 0.17 -0.05 0.00 0.11 0.13 0.00 6 6 0.27 -0.07 0.00 0.18 -0.02 0.00 -0.09 0.01 0.00 7 7 -0.22 0.19 0.00 -0.14 0.04 0.00 0.01 -0.13 0.00 8 6 -0.02 -0.09 0.00 0.01 -0.03 0.00 0.09 0.19 0.00 9 7 0.13 -0.12 0.00 -0.03 0.05 0.00 -0.06 -0.09 0.00 10 8 -0.04 -0.08 0.00 -0.02 0.01 0.00 -0.01 -0.02 0.00 11 8 0.01 -0.05 0.00 0.03 -0.02 0.00 0.00 -0.01 0.00 12 8 -0.04 0.00 0.00 0.01 -0.02 0.00 -0.02 -0.01 0.00 13 1 0.16 -0.13 0.00 -0.02 0.06 0.00 0.52 -0.05 0.00 14 1 -0.44 0.55 0.00 -0.26 0.23 0.00 -0.02 -0.08 0.00 15 1 -0.07 0.09 0.00 -0.74 -0.34 0.00 -0.49 -0.20 0.00 16 1 -0.21 -0.09 0.00 0.18 -0.05 0.00 0.52 -0.16 0.00 28 29 30 A A A Frequencies -- 1275.9549 1321.1575 1366.5791 Red. masses -- 1.7181 8.1489 2.2881 Frc consts -- 1.6481 8.3802 2.5177 IR Inten -- 3.0834 109.9885 72.6305 Raman Activ -- 6.1816 3.6571 10.7840 Depolar (P) -- 0.3843 0.6535 0.3653 Depolar (U) -- 0.5553 0.7904 0.5351 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.02 0.00 0.12 -0.30 0.00 -0.12 -0.08 0.00 2 6 0.00 0.02 0.00 -0.06 0.42 0.00 -0.01 0.01 0.00 3 7 0.02 -0.09 0.00 -0.07 -0.21 0.00 0.06 -0.01 0.00 4 6 0.13 0.00 0.00 -0.04 0.21 0.00 -0.03 -0.01 0.00 5 6 0.08 0.07 0.00 -0.16 0.32 0.00 -0.01 0.08 0.00 6 6 -0.05 0.01 0.00 -0.12 0.01 0.00 0.14 -0.03 0.00 7 7 0.00 -0.05 0.00 0.12 0.04 0.00 -0.03 -0.12 0.00 8 6 0.05 0.09 0.00 -0.07 -0.12 0.00 0.08 0.14 0.00 9 7 -0.02 -0.01 0.00 0.14 -0.10 0.00 -0.09 -0.05 0.00 10 8 0.00 -0.03 0.00 0.01 -0.08 0.00 -0.03 0.04 0.00 11 8 -0.04 0.01 0.00 -0.03 0.03 0.00 -0.01 -0.01 0.00 12 8 -0.06 -0.01 0.00 0.06 -0.06 0.00 0.03 0.01 0.00 13 1 -0.54 -0.04 0.00 0.40 -0.10 0.00 0.29 -0.03 0.00 14 1 0.00 -0.04 0.00 0.04 0.16 0.00 -0.27 0.27 0.00 15 1 -0.28 -0.11 0.00 0.25 -0.28 0.00 0.71 0.26 0.00 16 1 -0.74 0.12 0.00 -0.12 -0.21 0.00 -0.29 0.09 0.00 31 32 33 A A A Frequencies -- 1392.7439 1418.4262 1492.9541 Red. masses -- 1.7538 1.7945 5.6052 Frc consts -- 2.0043 2.1272 7.3609 IR Inten -- 87.8258 1.3837 3.6678 Raman Activ -- 13.5847 16.6521 33.9095 Depolar (P) -- 0.2112 0.4545 0.2949 Depolar (U) -- 0.3488 0.6249 0.4555 Atom AN X Y Z X Y Z X Y Z 1 7 0.06 0.04 0.00 0.01 -0.01 0.00 -0.25 0.00 0.00 2 6 0.02 -0.04 0.00 0.01 -0.01 0.00 -0.03 -0.02 0.00 3 7 0.10 0.01 0.00 0.10 -0.01 0.00 -0.14 -0.06 0.00 4 6 -0.03 -0.04 0.00 -0.06 -0.01 0.00 0.16 0.11 0.00 5 6 0.00 0.02 0.00 -0.01 0.04 0.00 0.41 0.00 0.00 6 6 -0.05 -0.01 0.00 0.00 0.02 0.00 -0.21 0.07 0.00 7 7 0.08 -0.03 0.00 -0.08 0.12 0.00 0.03 0.05 0.00 8 6 -0.07 -0.12 0.00 -0.02 0.03 0.00 -0.09 -0.12 0.00 9 7 -0.06 0.04 0.00 -0.07 -0.01 0.00 -0.08 0.05 0.00 10 8 0.00 0.03 0.00 0.01 -0.06 0.00 0.02 -0.10 0.00 11 8 0.02 0.03 0.00 0.09 -0.05 0.00 0.04 0.01 0.00 12 8 -0.06 0.00 0.00 -0.03 0.00 0.00 0.07 0.02 0.00 13 1 0.56 0.08 0.00 0.43 0.02 0.00 0.53 0.10 0.00 14 1 -0.27 0.54 0.00 0.40 -0.67 0.00 0.03 0.05 0.00 15 1 -0.23 -0.08 0.00 0.02 -0.01 0.00 0.45 0.30 0.00 16 1 -0.40 0.16 0.00 -0.36 0.13 0.00 0.02 -0.12 0.00 34 35 36 A A A Frequencies -- 1611.8508 1690.4539 1807.7576 Red. masses -- 5.6949 7.8086 9.7904 Frc consts -- 8.7174 13.1472 18.8508 IR Inten -- 233.5492 80.4657 703.4039 Raman Activ -- 22.7404 61.9899 57.6556 Depolar (P) -- 0.7299 0.1876 0.2354 Depolar (U) -- 0.8439 0.3160 0.3811 Atom AN X Y Z X Y Z X Y Z 1 7 0.07 0.01 0.00 0.00 0.03 0.00 0.02 0.01 0.00 2 6 0.00 0.09 0.00 0.00 0.02 0.00 0.08 0.02 0.00 3 7 -0.15 -0.06 0.00 0.08 -0.07 0.00 0.02 0.00 0.00 4 6 0.43 0.10 0.00 -0.21 0.55 0.00 -0.03 0.03 0.00 5 6 -0.22 -0.15 0.00 0.07 -0.44 0.00 -0.12 -0.16 0.00 6 6 0.12 -0.05 0.00 -0.04 -0.05 0.00 0.14 0.70 0.00 7 7 -0.03 0.00 0.00 0.00 -0.05 0.00 0.01 -0.11 0.00 8 6 -0.02 0.06 0.00 0.08 0.08 0.00 -0.02 0.05 0.00 9 7 -0.26 0.01 0.00 0.07 -0.13 0.00 -0.01 -0.01 0.00 10 8 -0.01 0.06 0.00 0.02 0.09 0.00 -0.03 -0.40 0.00 11 8 0.06 -0.03 0.00 -0.04 0.00 0.00 0.01 -0.01 0.00 12 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.04 -0.01 0.00 13 1 0.65 0.09 0.00 0.29 -0.13 0.00 -0.02 -0.01 0.00 14 1 0.00 -0.03 0.00 -0.01 -0.04 0.00 -0.30 0.41 0.00 15 1 -0.28 -0.14 0.00 -0.24 -0.07 0.00 0.02 0.01 0.00 16 1 0.18 -0.17 0.00 -0.47 0.09 0.00 0.02 0.00 0.00 37 38 39 A A A Frequencies -- 1837.5353 1876.3199 3606.7902 Red. masses -- 8.5554 9.9995 1.0774 Frc consts -- 17.0202 20.7417 8.2576 IR Inten -- 1010.1179 444.0515 78.0339 Raman Activ -- 8.4261 8.7180 86.3893 Depolar (P) -- 0.1617 0.3321 0.2872 Depolar (U) -- 0.2784 0.4987 0.4463 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.01 0.00 -0.12 -0.05 0.00 0.00 0.00 0.00 2 6 0.17 0.03 0.00 0.71 0.12 0.00 0.00 0.00 0.00 3 7 -0.02 0.00 0.00 -0.09 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.03 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.04 0.00 -0.02 -0.08 0.00 0.00 0.00 0.00 7 7 -0.07 0.08 0.00 0.02 -0.02 0.00 -0.06 -0.04 0.00 8 6 0.56 -0.33 0.00 -0.16 0.08 0.00 0.00 0.00 0.00 9 7 -0.10 0.03 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 0.00 0.00 11 8 -0.33 0.17 0.00 0.09 -0.05 0.00 0.00 0.00 0.00 12 8 -0.10 -0.01 0.00 -0.39 -0.04 0.00 0.00 0.00 0.00 13 1 0.44 0.07 0.00 -0.13 -0.03 0.00 0.00 0.01 0.00 14 1 0.19 -0.34 0.00 -0.02 0.05 0.00 0.85 0.52 0.00 15 1 0.08 0.03 0.00 0.30 0.12 0.00 0.00 0.00 0.00 16 1 0.09 -0.03 0.00 0.33 -0.13 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 3640.4023 3667.4784 3680.5541 Red. masses -- 1.0787 1.0810 1.0806 Frc consts -- 8.4227 8.5666 8.6245 IR Inten -- 91.1013 96.5707 105.7902 Raman Activ -- 81.0442 115.4456 78.2802 Depolar (P) -- 0.2439 0.2801 0.2231 Depolar (U) -- 0.3921 0.4376 0.3648 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.07 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.02 0.07 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.07 0.99 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 0.92 0.00 16 1 0.00 -0.02 0.00 -0.27 -0.96 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 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 7 and mass 14.00307 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 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: 168.02834 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 964.931342484.873813449.80515 X 1.00000 0.00257 0.00000 Y -0.00257 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) 0.08976 0.03486 0.02511 Rotational constants (GHZ): 1.87033 0.72629 0.52314 Zero-point vibrational energy 286185.5 (Joules/Mol) 68.39998 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 127.90 194.80 224.44 313.08 331.69 (Kelvin) 408.47 515.15 548.85 618.96 653.00 679.80 711.14 787.65 864.69 895.75 970.70 980.48 1035.56 1057.60 1065.85 1110.46 1265.41 1380.64 1427.43 1575.84 1703.59 1800.99 1835.81 1900.85 1966.20 2003.85 2040.80 2148.03 2319.09 2432.18 2600.96 2643.80 2699.60 5189.36 5237.72 5276.68 5295.49 Zero-point correction= 0.109002 (Hartree/Particle) Thermal correction to Energy= 0.118464 Thermal correction to Enthalpy= 0.119408 Thermal correction to Gibbs Free Energy= 0.074155 Sum of electronic and zero-point Energies= -637.562872 Sum of electronic and thermal Energies= -637.553410 Sum of electronic and thermal Enthalpies= -637.552466 Sum of electronic and thermal Free Energies= -637.597720 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.337 36.220 95.244 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.493 Vibrational 72.560 30.259 23.486 Vibration 1 0.602 1.957 3.684 Vibration 2 0.613 1.918 2.868 Vibration 3 0.620 1.896 2.598 Vibration 4 0.646 1.814 1.979 Vibration 5 0.652 1.794 1.875 Vibration 6 0.682 1.704 1.510 Vibration 7 0.733 1.559 1.131 Vibration 8 0.751 1.510 1.033 Vibration 9 0.791 1.404 0.858 Vibration 10 0.812 1.352 0.784 Vibration 11 0.829 1.311 0.731 Vibration 12 0.850 1.263 0.673 Vibration 13 0.903 1.145 0.549 Vibration 14 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.778512D-34 -34.108735 -78.538264 Total V=0 0.106842D+17 16.028744 36.907546 Vib (Bot) 0.883267D-48 -48.053908 -110.648212 Vib (Bot) 1 0.231342D+01 0.364254 0.838726 Vib (Bot) 2 0.150366D+01 0.177149 0.407900 Vib (Bot) 3 0.129755D+01 0.113125 0.260480 Vib (Bot) 4 0.909934D+00 -0.040990 -0.094383 Vib (Bot) 5 0.854146D+00 -0.068468 -0.157653 Vib (Bot) 6 0.675819D+00 -0.170170 -0.391830 Vib (Bot) 7 0.512584D+00 -0.290235 -0.668291 Vib (Bot) 8 0.473480D+00 -0.324698 -0.747645 Vib (Bot) 9 0.404953D+00 -0.392595 -0.903983 Vib (Bot) 10 0.376657D+00 -0.424054 -0.976421 Vib (Bot) 11 0.356247D+00 -0.448249 -1.032131 Vib (Bot) 12 0.334203D+00 -0.475989 -1.096006 Vib (Bot) 13 0.287364D+00 -0.541568 -1.247005 Vib (Bot) 14 0.248203D+00 -0.605193 -1.393508 Vib (V=0) 0.121219D+03 2.083571 4.797598 Vib (V=0) 1 0.286683D+01 0.457403 1.053208 Vib (V=0) 2 0.208461D+01 0.319024 0.734581 Vib (V=0) 3 0.189055D+01 0.276589 0.636870 Vib (V=0) 4 0.153826D+01 0.187029 0.430651 Vib (V=0) 5 0.148973D+01 0.173107 0.398595 Vib (V=0) 6 0.134067D+01 0.127323 0.293172 Vib (V=0) 7 0.121606D+01 0.084955 0.195616 Vib (V=0) 8 0.118861D+01 0.075039 0.172784 Vib (V=0) 9 0.114342D+01 0.058205 0.134022 Vib (V=0) 10 0.112600D+01 0.051537 0.118668 Vib (V=0) 11 0.111393D+01 0.046858 0.107896 Vib (V=0) 12 0.110141D+01 0.041948 0.096590 Vib (V=0) 13 0.107670D+01 0.032093 0.073897 Vib (V=0) 14 0.105822D+01 0.024574 0.056584 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856109D+08 7.932529 18.265323 Rotational 0.102954D+07 6.012644 13.844625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000028958 0.000004102 -0.000204917 2 6 -0.000071297 -0.000006573 0.000339325 3 7 -0.000185732 0.000004717 0.000125529 4 6 -0.000129613 -0.000002348 -0.000333298 5 6 0.000114036 -0.000001224 0.000316881 6 6 0.000132391 0.000000612 -0.000103636 7 7 -0.000207875 0.000000151 -0.000144194 8 6 0.000287354 -0.000000593 0.000164329 9 7 0.000197384 0.000000243 -0.000043357 10 8 -0.000047181 -0.000000219 0.000055454 11 8 -0.000196338 0.000000209 -0.000039449 12 8 0.000106158 0.000001740 -0.000151186 13 1 -0.000081323 0.000000532 0.000020770 14 1 0.000046491 -0.000000007 0.000030645 15 1 0.000021815 -0.000000390 0.000006149 16 1 0.000042688 -0.000000952 -0.000039046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339325 RMS 0.000128366 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000029( 1) 0.000004( 17) -0.000205( 33) 2 C -0.000071( 2) -0.000007( 18) 0.000339( 34) 3 N -0.000186( 3) 0.000005( 19) 0.000126( 35) 4 C -0.000130( 4) -0.000002( 20) -0.000333( 36) 5 C 0.000114( 5) -0.000001( 21) 0.000317( 37) 6 C 0.000132( 6) 0.000001( 22) -0.000104( 38) 7 N -0.000208( 7) 0.000000( 23) -0.000144( 39) 8 C 0.000287( 8) -0.000001( 24) 0.000164( 40) 9 N 0.000197( 9) 0.000000( 25) -0.000043( 41) 10 O -0.000047( 10) 0.000000( 26) 0.000055( 42) 11 O -0.000196( 11) 0.000000( 27) -0.000039( 43) 12 O 0.000106( 12) 0.000002( 28) -0.000151( 44) 13 H -0.000081( 13) 0.000001( 29) 0.000021( 45) 14 H 0.000046( 14) 0.000000( 30) 0.000031( 46) 15 H 0.000022( 15) 0.000000( 31) 0.000006( 47) 16 H 0.000043( 16) -0.000001( 32) -0.000039( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000339325 RMS 0.000128366 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 --- 0.00366 0.00409 0.00627 0.00834 0.01238 Eigenvalues --- 0.01707 0.01856 0.02466 0.04179 0.04503 Eigenvalues --- 0.04663 0.05164 0.05460 0.06277 0.07490 Eigenvalues --- 0.09368 0.10266 0.15478 0.17461 0.18243 Eigenvalues --- 0.19864 0.23927 0.25369 0.25851 0.31402 Eigenvalues --- 0.34455 0.40447 0.50586 0.57256 0.69046 Eigenvalues --- 0.71207 0.79494 0.92817 1.07016 1.08443 Eigenvalues --- 1.21987 1.31885 1.36720 1.40729 1.61264 Eigenvalues --- 1.67241 1.74543 Angle between quadratic step and forces= 62.71 degrees. Linear search not attempted -- first point. TrRot= -0.000070 0.000012 -0.000025 -0.000002 0.000025 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.64964 -0.00003 0.00000 0.00031 0.00024 -3.64940 Y1 -0.00043 0.00000 0.00000 0.00013 0.00016 -0.00027 Z1 0.37687 -0.00020 0.00000 -0.00032 -0.00026 0.37662 X2 -3.66086 -0.00007 0.00000 -0.00005 -0.00005 -3.66091 Y2 -0.00042 -0.00001 0.00000 0.00001 0.00004 -0.00038 Z2 2.98636 0.00034 0.00000 0.00028 0.00035 2.98671 X3 -1.04380 -0.00019 0.00000 -0.00032 -0.00029 -1.04409 Y3 -0.00037 0.00000 0.00000 0.00014 0.00015 -0.00022 Z3 3.62844 0.00013 0.00000 0.00024 0.00024 3.62868 X4 0.40157 -0.00013 0.00000 0.00002 -0.00001 0.40156 Y4 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 Z4 1.48189 -0.00033 0.00000 -0.00022 -0.00025 1.48163 X5 -1.17893 0.00011 0.00000 0.00040 0.00032 -1.17862 Y5 -0.00005 0.00000 0.00000 -0.00001 0.00001 -0.00005 Z5 -0.56163 0.00032 0.00000 0.00044 0.00045 -0.56119 X6 -0.24265 0.00013 0.00000 0.00032 0.00017 -0.24248 Y6 0.00012 0.00000 0.00000 0.00000 0.00001 0.00014 Z6 -3.10232 -0.00010 0.00000 0.00002 0.00000 -3.10232 X7 2.44689 -0.00021 0.00000 -0.00022 -0.00037 2.44652 Y7 0.00038 0.00000 0.00000 -0.00005 -0.00005 0.00034 Z7 -3.12503 -0.00014 0.00000 -0.00016 -0.00025 -3.12528 X8 4.14300 0.00029 0.00000 0.00034 0.00025 4.14325 Y8 0.00040 0.00000 0.00000 -0.00002 -0.00002 0.00037 Z8 -1.12454 0.00016 0.00000 0.00034 0.00021 -1.12433 X9 2.97956 0.00020 0.00000 0.00048 0.00044 2.98001 Y9 0.00020 0.00000 0.00000 -0.00002 -0.00002 0.00018 Z9 1.25843 -0.00004 0.00000 0.00012 0.00002 1.25845 X10 -1.46279 -0.00005 0.00000 -0.00099 -0.00118 -1.46397 Y10 0.00009 0.00000 0.00000 0.00002 0.00004 0.00013 Z10 -5.06193 0.00006 0.00000 0.00086 0.00087 -5.06106 X11 6.42919 -0.00020 0.00000 -0.00008 -0.00018 6.42901 Y11 0.00056 0.00000 0.00000 0.00001 -0.00001 0.00055 Z11 -1.36273 -0.00004 0.00000 -0.00097 -0.00116 -1.36389 X12 -5.41888 0.00011 0.00000 -0.00055 -0.00051 -5.41939 Y12 -0.00053 0.00000 0.00000 -0.00008 -0.00005 -0.00058 Z12 4.46093 -0.00015 0.00000 -0.00069 -0.00058 4.46035 X13 4.16342 -0.00008 0.00000 -0.00080 -0.00080 4.16261 Y13 0.00009 0.00000 0.00000 0.00012 0.00012 0.00020 Z13 2.75690 0.00002 0.00000 0.00102 0.00089 2.75778 X14 3.25371 0.00005 0.00000 0.00090 0.00071 3.25442 Y14 0.00052 0.00000 0.00000 -0.00005 -0.00005 0.00047 Z14 -4.86265 0.00003 0.00000 0.00038 0.00027 -4.86238 X15 -5.23598 0.00002 0.00000 0.00065 0.00056 -5.23542 Y15 -0.00023 0.00000 0.00000 -0.00014 -0.00011 -0.00034 Z15 -0.67935 0.00001 0.00000 -0.00074 -0.00063 -0.67999 X16 -0.46522 0.00004 0.00000 0.00065 0.00072 -0.46450 Y16 -0.00003 0.00000 0.00000 -0.00023 -0.00022 -0.00025 Z16 5.44542 -0.00004 0.00000 -0.00013 -0.00015 5.44528 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.001184 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-6.157166D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C5H4N4O3|PCUSER|16-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Uric acid||0,1|N,-1.9313063698, -0.0002256355,0.1994315892|C,-1.9372440653,-0.0002229914,1.5803146272| N,-0.5523546414,-0.0001963451,1.9200889974|C,0.2125011904,-0.000008544 2,0.7841815262|C,-0.6238641815,-0.0000275694,-0.2972036392|C,-0.128405 5488,0.0000638624,-1.6416794152|N,1.2948386593,0.0002019561,-1.6536941 618|C,2.1923837585,0.0002104859,-0.5950785965|N,1.5767168922,0.0001079 357,0.6659327655|O,-0.7740741448,0.0000497343,-2.6786565871|O,3.402182 8098,0.0002956146,-0.7211272211|O,-2.8675489502,-0.0002811269,2.360621 4433|H,2.2031862659,0.0000464024,1.4588864952|H,1.7217911406,0.0002748 897,-2.573204288|H,-2.7707619743,-0.0001203142,-0.3594978542|H,-0.2461 818533,-0.0000178967,2.8815932184||Version=x86-Win32-G03RevB.04|State= 1-A|HF=-637.6718745|RMSD=9.035e-009|RMSF=1.284e-004|Dipole=0.6502727,0 .0001656,1.0058761|DipoleDeriv=-0.6124301,-0.0000596,-0.0984664,-0.000 0865,-0.3566916,-0.0001181,0.4730718,0.0000071,-0.7628166,1.8182075,0. 0000775,-0.8827595,0.0000693,0.3755228,-0.0000443,-0.7671517,-0.000042 6,1.4313471,-0.9743666,-0.0000388,0.5802432,0.0000503,-0.3556684,0.000 2316,0.0070084,0.0000945,-0.6983119,1.0242556,0.0000758,0.058053,0.000 0246,0.1902511,-0.0001203,-0.2761202,-0.0001269,1.1786897,0.4011701,0. 0000849,-0.0649285,0.0000829,-0.0022177,0.0000815,-0.1830261,0.0000431 ,-1.1744188,1.4321283,0.0000937,0.1290355,0.0000877,0.3195589,-0.00007 14,0.2082256,-0.0000398,2.0592231,-1.2831352,-0.0000671,-0.114993,-0.0 000621,-0.3751255,0.0000117,-0.3895219,-0.0000171,-0.522997,2.1857423, 0.0001307,-0.1659513,0.0001456,0.4090962,-0.0000397,-0.3056923,-0.0000 596,1.1548041,-1.1049122,-0.0000772,-0.0833273,-0.0000984,-0.3379858,- 0.0000139,0.6419928,0.0000528,-0.6785538,-0.7401604,-0.0000161,-0.4093 193,-0.0000202,-0.3833771,0.0000124,-0.324171,0.0000069,-1.3876291,-1. 6583022,-0.0000979,0.1782052,-0.0000925,-0.401967,0.0000166,0.1418401, 0.0000172,-0.5155868,-1.242847,-0.0000555,0.7375558,-0.0000585,-0.4036 812,0.0000502,0.6551626,0.0000411,-1.0264646,0.1907866,-0.0000105,0.05 60186,-0.0000039,0.3272584,0.0000287,0.0896511,0.0000155,0.2256581,0.1 480267,-0.0000107,-0.0433047,-0.0000094,0.3088244,-0.0000041,-0.042513 4,-0.0000011,0.2426136,0.2624903,-0.000004,0.0741166,0.0000216,0.34185 05,0.0000538,0.0561619,0.0000165,0.1988616,0.1533461,-0.0000252,0.0498 221,-0.0000507,0.3443521,-0.0000747,0.0150824,-0.0000076,0.2755813|Pol ar=109.168391,0.0061118,32.6951912,-10.9889452,-0.0035868,103.9830394| PolarDeriv=10.0245417,0.0002879,0.2388765,-4.7244207,-0.0007552,6.6387 013,-0.0001977,-0.5101383,-0.0007722,-0.0016101,-1.591443,0.0007928,-4 .1539945,-0.0005505,-0.1433272,0.8908945,-0.0005252,-1.6332023,2.07260 4,0.0002641,0.2657544,0.3960159,0.0004338,-3.4765508,0.0008831,-0.8845 057,0.0002257,-0.000011,0.9685803,0.0005295,3.7516226,0.0002934,-0.245 4773,3.2956618,0.0005919,-0.1448362,-2.3612247,-0.0005528,0.0869266,-3 .7321094,-0.0010203,5.2618663,-0.0013068,-0.1484482,-0.0013216,-0.0023 012,1.6573121,-0.000825,0.8264739,-0.0004321,0.0132734,4.52095,-0.0004 738,-9.6750072,17.2869666,0.0013184,0.4092647,0.0821682,0.0000592,2.47 88325,0.0012971,2.6027838,0.0007515,0.0014273,1.9897117,-0.0004785,8.0 236649,0.0013026,0.6107513,-8.8395921,-0.0012459,19.2910581,-15.065005 7,-0.0009986,-0.7079496,5.6436329,0.0007114,-8.1681361,-0.0004305,-2.8 061379,-0.0003206,0.0007889,-1.0228363,-0.0007398,-3.5226438,-0.000591 3,-0.0350527,1.227424,0.0009335,-16.3376574,6.0198891,0.0003743,0.4216 001,-3.6819411,-0.0000773,1.0477053,-0.0000137,0.8936876,0.0001656,0.0 000038,-1.0710926,-0.0010638,-1.5003216,0.0000168,-0.0927755,1.8005194 ,-0.0006368,17.072644,-6.0717209,-0.0004656,-0.1868785,1.6830125,-0.00 00376,5.5369672,-0.0005038,0.1768787,0.0002251,0.0002617,-0.7744968,0. 0003867,2.2730139,0.0003399,-0.1723433,-3.0584809,-0.0004915,5.3279213 ,-3.6190359,-0.0003179,-0.3677869,1.2028217,0.0001202,-1.1318951,-0.00 02327,0.5727834,0.0000887,-0.0000021,-0.1748993,0.0002206,1.2694898,0. 0001218,0.0012935,0.7981817,0.000364,-9.373544,-9.820717,-0.0006122,-0 .0996849,1.4345056,0.000276,-3.9852209,-0.0006963,0.3827885,0.0001256, 0.0003016,1.0013156,0.000152,-3.1125655,-0.000076,0.0612649,-0.2606204 ,0.0002249,2.406201,-8.0171897,-0.0003923,-0.2023483,-2.2890129,0.0004 804,-9.7185482,0.0000113,-2.112339,-0.0000177,-0.0000975,-3.9708609,0. 0000198,-4.5997713,-0.0004264,-0.5736153,-1.7191321,0.0005944,-22.9990 658,23.4007776,0.001514,0.7604271,-3.9025877,-0.000381,3.0174585,0.000 9531,4.4541231,0.00073,-0.0001755,-0.606991,0.0001215,-1.4156837,-0.00 00861,-0.0392087,4.1368206,0.0002511,0.4157225,-13.5910624,-0.0008086, -0.6113363,8.1669381,0.0003211,-3.5601314,-0.0005319,-3.4554002,-0.000 6663,0.0004715,3.0409079,-0.0004217,4.2325051,0.0003765,0.5555284,-8.4 759384,-0.0006845,9.8172297,4.0852464,-0.0000587,0.0335285,2.7694376,- 0.000141,2.6491913,-0.0001891,0.9217034,-0.0001481,-0.0003891,1.026141 3,-0.0002463,3.2088026,-0.0000116,0.0462207,2.8007236,-0.0001517,4.767 116,1.6952322,0.0001662,0.0365802,-1.8730285,-0.0001642,2.7031325,0.00 01591,0.8042079,0.0002675,-0.0000961,-1.5061184,0.000397,-2.5047458,-0 .0003184,-0.0455911,3.1982375,0.0005366,-6.8503623,-6.7079143,0.000092 7,-0.105106,-2.3474584,0.0000771,-1.4896507,0.0005705,-1.2177245,0.000 2023,0.0005894,-0.3217729,-0.0001174,-3.7093014,-0.0001176,-0.0194766, -1.222993,0.0001972,-2.4553708,0.6686132,0.0001889,0.0281323,1.1720261 ,0.0000975,2.1962783,0.0002284,0.3257374,0.0004646,0.0008385,1.3565421 ,0.0012725,0.9334547,0.0001588,0.0785356,0.9073438,0.0005158,10.371153 3|HyperPolar=-2.3102613,0.009762,1.6214628,0.0006527,-49.4540249,-0.01 45751,1.9243002,207.2937816,0.0376753,-216.8543892|PG=C01 [X(C5H4N4O3) ]|NImag=0||0.86304854,0.00000441,0.04555108,0.14829918,-0.00005954,0.7 0252771,-0.14902227,-0.00000404,-0.00486093,0.81083287,0.00000084,-0.0 5820027,-0.00000284,0.00004258,0.18815066,-0.00432936,0.00001223,-0.26 626305,-0.31291591,-0.00003062,0.80333405,-0.02035010,-0.00000036,-0.0 6660411,-0.16053250,0.00000469,-0.01526626,0.56322406,-0.00000729,0.00 603661,-0.00000503,-0.00000986,-0.05881258,-0.00000004,0.00007309,0.04 829556,-0.03272860,0.00000575,-0.03557057,-0.02632417,-0.00000402,-0.1 5715572,0.05758489,0.00005172,0.95522447,-0.06289491,-0.00000569,-0.02 146500,-0.04945531,-0.00001052,0.02367468,-0.18590389,-0.00002364,0.09 079684,0.88049922,-0.00000903,0.01107014,0.00000163,-0.00000753,0.0069 1566,-0.00000415,-0.00002940,-0.03716982,0.00002856,0.00007059,0.12469 862,-0.01984835,-0.00000359,-0.01985120,0.06169520,0.00000578,0.042901 87,0.07253145,0.00001469,-0.28802788,0.02011517,-0.00003472,0.74337274 ,-0.28267769,-0.00002834,0.05676420,0.00939209,-0.00000543,0.05421143, -0.00490960,0.00000149,-0.00308962,-0.22041997,-0.00000206,-0.17258626 ,0.71162520,-0.00003399,-0.02563587,0.00001924,0.00000248,0.00306230,0 .00000552,-0.00000308,0.01641732,0.00000745,-0.00000852,-0.06568560,-0 .00000622,0.00006043,0.08597477,0.04086392,0.00001399,-0.12721847,0.01 032410,0.00000728,-0.05186147,0.02623565,0.00001278,-0.08683004,-0.119 78184,-0.00000271,-0.27177410,0.00257122,-0.00003929,0.82327295,-0.015 96681,-0.00000335,0.03829364,-0.01571568,-0.00000053,-0.00768338,0.002 77387,0.00000177,-0.01520346,0.04873894,0.00000274,-0.00322480,-0.1312 1002,-0.00000941,0.05104874,0.59347669,-0.00000107,-0.00774335,0.00000 538,-0.00000295,-0.00336463,-0.00000268,0.00000294,0.00629539,-0.00000 176,0.00000568,-0.00560158,0.00000314,-0.00001182,-0.04912113,0.000011 31,0.00003134,0.17704566,0.00604936,-0.00000041,-0.00134746,0.01557757 ,-0.00000063,0.00392245,-0.01943625,-0.00000515,0.01021667,-0.02527211 ,0.00000284,-0.06121138,0.07186421,0.00001448,-0.23247687,0.16570254,- 0.00001726,0.93503842,0.00752731,0.00000102,0.00017024,0.00553978,-0.0 0000014,0.00114461,-0.00563363,-0.00000263,0.00752070,-0.02287070,0.00 000056,-0.01387984,-0.02973531,-0.00000520,0.04195387,-0.18836958,-0.0 0001468,0.00687349,0.65710911,-0.00000010,0.00390009,0.00000031,0.0000 0043,0.00091405,0.00000019,-0.00000073,-0.00030834,0.00000053,-0.00000 105,0.00116208,-0.00000092,-0.00000419,0.00528761,0.00000325,-0.000015 74,-0.04443567,0.00000596,0.00005179,0.05585745,0.00035350,0.00000027, -0.00589916,0.00153970,0.00000002,0.00051805,0.00231702,-0.00000007,0. 00119292,-0.02223867,-0.00000059,-0.00977344,0.04265096,0.00000421,0.0 1201855,0.05655404,0.00000990,-0.15143443,-0.05993379,-0.00004051,0.80 564223,0.00346614,0.00000066,-0.00395014,-0.00438274,-0.00000044,0.006 58566,0.00111730,0.00000142,-0.00540445,-0.02375040,-0.00000385,0.0413 1215,-0.00320536,-0.00000086,-0.00213282,-0.02787524,0.00000012,-0.019 19446,-0.18041449,-0.00000651,-0.06875246,1.03734883,0.00000109,-0.001 27914,-0.00000049,-0.00000008,0.00127446,0.00000100,-0.00000066,0.0007 5442,0.00000027,-0.00000515,-0.00410464,0.00000152,-0.00000079,0.00409 385,0.00000250,0.00000331,-0.01477309,-0.00000585,-0.00000814,-0.05273 399,0.00000482,0.00005838,0.19351326,-0.01318191,-0.00000285,0.0034774 2,-0.00068653,0.00000060,-0.00593913,-0.00465995,0.00000191,-0.0079300 0,0.06803795,0.,0.02930686,0.00458665,0.00000380,-0.04145572,-0.077086 20,-0.00001073,0.05415745,-0.01782756,0.00000852,-0.22801057,-0.028614 62,-0.00002306,0.57546075,-0.01207055,-0.00000269,0.00718901,-0.001132 51,0.00000085,-0.01102261,-0.01463723,-0.00000250,0.00643013,-0.350369 91,-0.00003032,0.02001554,-0.02709791,0.00000082,-0.03983150,-0.023589 93,-0.00000342,0.03035575,0.03642337,0.00000245,-0.00415691,-0.1476622 4,-0.00000404,-0.00011919,0.80453852,-0.00000078,0.00388174,0.00000004 ,0.00000206,-0.00026514,0.00000092,-0.00000703,-0.00099490,-0.00000003 ,-0.00002125,-0.02458507,0.00001203,-0.00000167,0.00652795,-0.00000510 ,-0.00000240,-0.00091894,0.00000278,0.00000149,0.00672752,0.00000353,- 0.00000811,-0.05395527,0.00001352,0.00003232,0.04139092,0.00471202,0.0 0000284,-0.00756435,-0.00648920,0.00000038,-0.00689339,0.04409458,0.00 000201,0.01253688,-0.01490990,0.00001157,-0.15023448,-0.03430199,-0.00 000523,0.02935405,0.02587199,0.00000311,-0.01668945,-0.01383477,0.0000 0210,-0.05929010,0.03025299,0.00000996,-0.22261149,0.11597383,-0.00005 800,0.73727221,0.00574640,0.00000166,-0.00257002,-0.00091218,0.0000001 1,-0.00087168,0.00310842,0.00000029,0.00199748,-0.00351437,-0.00000107 ,0.00824087,0.01440028,-0.00000069,-0.01251949,-0.25274093,-0.00000532 ,-0.25430837,-0.06107348,-0.00000411,-0.06931559,0.00233391,-0.0000018 2,0.02028230,0.00013054,0.00000010,-0.00746081,0.29030363,0.00000045,- 0.00015534,-0.00000042,0.00000046,0.00060759,0.00000001,-0.00000038,-0 .00145277,0.00000034,-0.00000130,0.00599788,0.00000042,0.00000142,0.01 709355,0.00000176,-0.00000580,-0.07033256,-0.00000265,-0.00000553,0.01 587715,-0.00000613,-0.00000039,0.00631683,0.00000252,0.00000047,-0.000 11325,-0.00000069,0.00000979,0.03409991,0.00078466,0.00000053,0.004106 52,-0.00890273,-0.00000020,-0.00042382,0.00550669,0.00000151,-0.006330 34,0.01754121,0.00000022,0.01320892,-0.03409539,-0.00000003,-0.0748758 9,-0.25849961,-0.00000336,-0.54240299,-0.03917408,-0.00000322,0.004575 91,0.00387195,0.00000095,-0.00517500,-0.01164085,-0.00000112,0.0022249 5,0.32600928,0.00000568,0.60918526,-0.00481999,-0.00000115,0.00509808, 0.00271582,0.00000013,-0.00572120,-0.00267402,-0.00000053,-0.00000646, -0.00078657,-0.00000060,-0.00025909,0.00356068,0.00000078,0.00195563,0 .01434066,0.00000110,-0.00243680,-0.07398151,-0.00000498,-0.02786147,- 0.70194655,-0.00004440,0.06106854,-0.04608510,-0.00000507,0.04523661,- 0.00624503,-0.00000045,-0.00367866,0.82459289,-0.00000050,0.00004017,0 .00000044,0.00000010,-0.00019471,-0.00000055,-0.00000008,0.00070305,-0 .00000009,-0.00000006,0.00443771,0.00000067,0.00000050,-0.00163162,-0. 00000039,-0.00000072,0.00691870,0.00000092,-0.00000314,0.01983552,-0.0 0000178,-0.00004443,-0.07708001,0.00000614,-0.00000747,0.01898135,0.00 000406,0.00000012,-0.00130723,-0.00000033,0.00005564,0.03729141,0.0031 8464,0.00000070,-0.00049626,-0.00060968,-0.00000015,0.00085726,0.00217 950,-0.00000042,0.00254797,-0.01086127,0.00000059,-0.01096602,-0.00159 330,-0.00000092,0.00860357,0.01626550,0.00000272,-0.01219101,-0.058714 98,-0.00000412,0.01414930,0.06257436,0.00000565,-0.10905917,0.07096490 ,0.00000571,-0.00845576,-0.00534741,-0.00000064,0.00072341,-0.07930306 ,-0.00000830,0.10577247,0.02120314,0.00000464,0.02915652,-0.46386630,- 0.00002573,0.30736342,-0.06998501,-0.00000100,0.03030916,-0.00326318,- 0.00000012,-0.00792383,-0.01056845,-0.00000317,0.00778902,0.00341593,0 .00000102,-0.01139830,-0.00334459,-0.00000035,-0.00015690,0.00385074,0 .00000016,-0.00111230,-0.00106336,-0.00000078,0.00507199,0.00170285,-0 .00000020,0.00549587,-0.00377808,-0.00000025,0.00074187,0.52685175,0.0 0000071,0.01705164,0.00000090,-0.00002714,-0.07152858,0.00002228,-0.00 000260,0.01650907,0.00000044,0.00000053,0.00131301,-0.00000006,-0.0000 0068,0.00344944,0.,-0.00000003,0.00197644,-0.00000037,-0.00000013,-0.0 0044004,0.,0.00000026,0.00004692,-0.00000012,-0.00000028,0.00115466,0. 00000018,0.00000007,-0.00008979,0.00000025,-0.00000023,-0.00005431,0.0 0000005,0.00002834,0.03615445,0.04550227,-0.00000033,-0.05303366,0.303 01984,0.00002077,-0.36117605,0.01305956,-0.00000367,0.03198050,-0.0020 1162,0.00000230,-0.01187158,-0.00228151,0.00000057,-0.00445682,0.00148 044,-0.00000008,0.00696674,0.00233463,0.00000028,-0.00053757,-0.004189 91,-0.00000030,0.00079298,0.00313054,0.00000014,0.00023116,-0.00078183 ,0.00000014,-0.00284732,0.00367119,0.00000027,-0.00026991,-0.36972301, -0.00002288,0.39280074,-0.00063069,0.00000006,-0.00092944,-0.00168759, -0.00000006,-0.00107336,0.00346554,0.00000005,0.00059652,-0.01517925,0 .00000281,-0.02896633,-0.00255999,-0.00000045,0.00445440,-0.00142417,- 0.00000007,-0.00007355,-0.00220639,-0.00000048,0.00420140,0.02122707,- 0.00000036,0.01079911,-0.21604819,0.00001113,-0.18616873,0.00053323,0. 00000005,0.00024871,-0.00319348,0.00000030,-0.00240740,0.00052181,0.00 000003,0.00007865,0.21747084,-0.00000019,0.00132002,-0.00000053,-0.000 00011,-0.00056496,0.00000012,0.00000076,-0.00104051,0.00000003,-0.0000 0260,-0.00749780,-0.00000506,-0.00000096,0.00190656,0.00000091,-0.0000 0004,-0.00101483,-0.00000006,-0.00000033,0.00305886,0.00000033,0.00000 310,-0.00039188,0.00000039,0.00001361,-0.00175722,0.00002917,0.0000001 4,-0.00018834,0.00000008,-0.00000057,-0.00400041,-0.00000076,0.0000001 4,-0.00008314,-0.00000012,-0.00001287,0.00759801,0.00142908,0.00000029 ,-0.00065681,0.00048853,-0.00000008,0.00148856,-0.00088381,0.00000022, 0.00059415,0.00351248,-0.00000201,0.01240197,0.00167654,0.00000029,0.0 0155882,0.00157929,0.00000016,-0.00198347,0.00455338,0.00000074,-0.004 44355,-0.02669482,0.00000114,-0.02100777,-0.18363132,0.00002493,-0.311 03820,0.00003463,-0.00000005,0.00112932,0.00105163,-0.00000081,0.00497 440,0.00025288,0.00000002,-0.00057304,0.19733648,-0.00002468,0.3187197 8,0.00051148,0.00000004,0.00167477,-0.00085446,-0.00000008,-0.00047295 ,0.00041803,0.00000003,0.00001390,-0.00158007,-0.00000002,-0.00031532, -0.00701455,-0.00000106,-0.00175952,-0.00801087,-0.00000208,0.03853695 ,-0.13845078,-0.00001642,0.14537717,0.02022775,0.00000261,-0.02316349, -0.00368470,-0.00000016,-0.00479828,0.00506272,0.00000101,-0.00497134, -0.00196690,-0.00000004,0.00328100,0.00011795,0.00000002,0.00027367,0. 00098468,-0.00000002,-0.00119336,0.13426376,0.00000001,0.00079091,0.,- 0.00000009,0.00009857,0.00000013,0.00000005,-0.00012683,0.00000007,0.0 0000012,-0.00086959,-0.00000012,-0.00000084,0.00263947,-0.00000008,-0. 00000132,0.00057253,0.00000353,-0.00001542,-0.01423602,0.00002595,0.00 000095,-0.00112444,-0.00000041,-0.00000060,0.00370972,0.00000004,0.000 00091,-0.00396180,-0.00000053,-0.00000002,-0.00392888,-0.00000018,0.00 000006,-0.00014407,-0.00000004,0.00000004,0.00112924,0.,0.00001619,0.0 1525976,-0.00038433,-0.00000002,0.00059264,0.00045985,0.00000002,-0.00 019361,-0.00042418,-0.00000015,0.00042600,-0.00064352,-0.00000001,-0.0 0004063,-0.00051287,0.00000002,0.00081614,0.00297967,-0.00000005,0.006 03047,0.14034377,0.00002691,-0.37822381,0.01407689,0.00000185,-0.02283 590,-0.00435435,0.00000008,-0.00154757,-0.00041373,-0.00000009,-0.0013 9371,0.00123661,-0.00000025,0.00405020,-0.00038660,-0.00000003,0.00030 358,0.00067429,0.00000006,-0.00075142,-0.15263889,-0.00002837,0.392780 54,-0.34529727,0.00003228,-0.18218804,0.01022349,-0.00000047,-0.001507 96,0.00179960,0.00000010,0.00252249,-0.00439194,0.00000003,0.00352209, -0.01399201,0.00000358,-0.01682663,-0.00022041,-0.00000011,-0.00168279 ,0.00041010,-0.00000002,0.00001626,-0.00039722,0.00000005,0.00026185,0 .00067296,-0.00000007,-0.00170452,0.00126079,0.00000016,0.00046176,0.0 0050457,0.00000003,-0.00005908,-0.00289499,-0.00000014,0.00106737,-0.0 0026535,-0.00000021,0.00012211,-0.00000289,-0.00000002,0.00006336,0.35 184594,0.00004393,0.00148039,0.00004005,-0.00000058,-0.00440295,-0.000 00514,-0.00000056,0.00347867,-0.00000137,-0.00000138,-0.00048553,0.000 00131,-0.00000468,-0.00771328,-0.00000555,0.00000071,0.00138841,0.0000 0022,-0.00000023,-0.00029543,0.,-0.00000005,-0.00031672,0.00000051,0.0 0000027,0.00160034,-0.00000112,-0.00000022,-0.00137225,-0.00000020,0.0 0000025,0.00001736,-0.00000012,-0.00000157,-0.00283964,0.00000130,-0.0 0000025,0.00071631,0.00000010,-0.00000004,0.00009751,0.,-0.00003541,0. 00743325,-0.18139145,0.00003001,-0.19339979,-0.03048189,0.00000417,-0. 00462038,-0.00113788,-0.00000078,-0.00709908,0.00460725,0.00000066,-0. 00307185,0.01075872,-0.00000383,0.01545951,0.00280712,-0.00000013,0.00 467517,-0.00116753,0.00000006,-0.00089632,-0.00058583,-0.00000018,0.00 161899,0.00133265,0.00000040,0.00048663,-0.00341243,-0.00000012,-0.001 93717,0.00051677,0.00000005,-0.00043505,0.00328872,-0.00000109,0.00297 603,0.00038163,0.00000018,-0.00017138,0.00011923,0.00000002,0.00004368 ,0.19592562,-0.00002967,0.18606628,-0.00777274,0.00000085,-0.00407798, 0.00885751,-0.00000581,-0.03211511,-0.11128083,-0.00003079,-0.11501536 ,0.01514232,0.00000729,0.01957136,-0.00558738,-0.00000166,0.00565526,0 .00237754,-0.00000067,-0.00115724,-0.00092920,0.,-0.00059427,0.0000624 9,-0.00000015,0.00141535,0.00167624,0.00000021,-0.00154582,-0.00009677 ,0.00000023,0.00104253,-0.00023737,0.,-0.00029561,0.00109981,0.0000012 7,0.00536972,-0.00100809,0.00000013,0.00036630,-0.00002116,-0.00000003 ,-0.00007597,0.00074462,-0.00000020,-0.00156071,0.09697301,0.00000151, 0.00189119,0.00000084,0.00000427,-0.00368947,0.00000078,-0.00003665,0. 00141566,-0.00008789,0.00000421,-0.00959547,0.00001114,-0.00000238,0.0 0333468,-0.00000067,-0.00000054,0.00310865,0.00000166,0.00000071,-0.00 017084,0.00000005,-0.00000025,-0.00024057,-0.00000074,0.00000054,-0.00 138442,-0.00000037,0.00000004,-0.00101959,-0.00000023,0.00000010,-0.00 002810,0.00000018,-0.00000118,-0.00247606,0.00000166,0.00000007,0.0008 1009,-0.00000027,0.,0.00009392,0.00000004,0.00000023,0.00121356,0.0000 0025,0.00002931,0.00673675,0.00068538,0.00000014,0.00059649,-0.0018337 5,-0.00000048,0.00150437,-0.11509691,-0.00006953,-0.42577592,-0.011101 64,-0.00000419,-0.01436979,0.00337701,-0.00000007,-0.00013419,-0.00088 552,0.00000036,-0.00127031,-0.00036213,-0.00000008,0.00041197,0.000845 51,0.00000021,-0.00078970,-0.00063561,0.00000017,0.00221892,0.00043680 ,-0.00000007,0.00023197,-0.00056834,-0.00000005,0.00019459,0.00123148, 0.00000043,-0.00128578,0.00084761,-0.00000006,-0.00024136,0.00003644,- 0.00000001,-0.00005660,0.00000611,-0.00000034,0.00030473,0.12301754,0. 00007357,0.43846060||0.00002896,-0.00000410,0.00020492,0.00007130,0.00 000657,-0.00033932,0.00018573,-0.00000472,-0.00012553,0.00012961,0.000 00235,0.00033330,-0.00011404,0.00000122,-0.00031688,-0.00013239,-0.000 00061,0.00010364,0.00020788,-0.00000015,0.00014419,-0.00028735,0.00000 059,-0.00016433,-0.00019738,-0.00000024,0.00004336,0.00004718,0.000000 22,-0.00005545,0.00019634,-0.00000021,0.00003945,-0.00010616,-0.000001 74,0.00015119,0.00008132,-0.00000053,-0.00002077,-0.00004649,0.,-0.000 03065,-0.00002182,0.00000039,-0.00000615,-0.00004269,0.00000095,0.0000 3905|||@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 1 hours 59 minutes 12.0 seconds. File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 00:41:15 2010.