Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7176. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\spk15\Y3C\endo_pdt_freq_631Gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- endo_pdt_freq_631Gd ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.63222 0.66941 1.47988 C -0.73139 1.29456 0.10783 C -0.73137 -1.29455 0.10789 C -0.63221 -0.66934 1.47992 C 0.44041 0.77689 -0.76355 H 0.3493 1.18777 -1.77667 C 0.44042 -0.77692 -0.76352 H 0.34928 -1.18784 -1.77662 H -0.71255 -2.3878 0.14206 H -0.71258 2.38781 0.14194 C -2.03437 -0.77801 -0.57069 H -2.09466 -1.16858 -1.59451 H -2.90151 -1.16975 -0.03056 C -2.03437 0.77797 -0.57073 H -2.09467 1.16848 -1.59457 H -2.90152 1.16972 -0.03062 O 1.72668 1.14383 -0.27222 O 1.7267 -1.14383 -0.27222 C 2.34455 0. 0.28275 H 3.40497 0.00001 0.00276 H 2.2432 0.00001 1.37782 H -0.56652 -1.2777 2.37791 H -0.56654 1.27782 2.37784 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632224 0.669411 1.479884 2 6 0 -0.731385 1.294557 0.107825 3 6 0 -0.731366 -1.294554 0.107891 4 6 0 -0.632213 -0.669338 1.479918 5 6 0 0.440414 0.776891 -0.763551 6 1 0 0.349296 1.187774 -1.776668 7 6 0 0.440417 -0.776915 -0.763524 8 1 0 0.349275 -1.187835 -1.776623 9 1 0 -0.712545 -2.387801 0.142063 10 1 0 -0.712578 2.387806 0.141944 11 6 0 -2.034365 -0.778014 -0.570688 12 1 0 -2.094656 -1.168581 -1.594512 13 1 0 -2.901507 -1.169752 -0.030558 14 6 0 -2.034375 0.777965 -0.570729 15 1 0 -2.094672 1.168477 -1.594574 16 1 0 -2.901523 1.169721 -0.030620 17 8 0 1.726682 1.143826 -0.272215 18 8 0 1.726702 -1.143825 -0.272217 19 6 0 2.344550 0.000004 0.282752 20 1 0 3.404968 0.000010 0.002764 21 1 0 2.243202 0.000005 1.377817 22 1 0 -0.566521 -1.277703 2.377907 23 1 0 -0.566541 1.277823 2.377842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397782 1.511021 0.000000 5 C 2.488997 1.549318 2.534436 2.876675 0.000000 6 H 3.440525 2.174991 3.298688 3.875252 1.097057 7 C 2.876682 2.534436 1.549319 2.489004 1.553806 8 H 3.875247 3.298673 2.174987 3.440526 2.212413 9 H 3.338078 3.682565 1.093943 2.179317 3.487797 10 H 2.179317 1.093943 3.682565 3.338078 2.178155 11 C 2.875045 2.540411 1.557270 2.486529 2.929071 12 H 3.868958 3.289910 2.184629 3.440945 3.301808 13 H 3.288404 3.286548 2.178131 2.771578 3.936386 14 C 2.486529 1.557269 2.540412 2.875047 2.482290 15 H 3.440947 2.184630 3.289911 3.868960 2.696405 16 H 2.771579 2.178130 3.286551 3.288409 3.443842 17 O 2.976467 2.491835 3.483128 3.452813 1.424969 18 O 3.452856 3.483149 2.491847 2.976507 2.363281 19 C 3.277562 3.341832 3.341813 3.277551 2.307388 20 H 4.350736 4.335471 4.335459 4.350729 3.159013 21 H 2.954081 3.483807 3.483769 2.954058 2.905005 22 H 2.145231 3.434672 2.276056 1.086650 3.886391 23 H 1.086650 2.276056 3.434671 2.145231 3.336651 6 7 8 9 10 6 H 0.000000 7 C 2.212412 0.000000 8 H 2.375609 1.097056 0.000000 9 H 4.194493 2.178156 2.499747 0.000000 10 H 2.499745 3.487797 4.194477 4.775607 0.000000 11 C 3.316708 2.482284 2.702586 2.201508 3.503909 12 H 3.399778 2.696394 2.450782 2.532276 4.192053 13 H 4.378875 3.443837 3.690075 2.510975 4.180596 14 C 2.702613 2.929064 3.316676 3.503909 2.201508 15 H 2.450818 3.301798 3.399739 4.192052 2.532280 16 H 3.690099 3.936382 4.378845 4.180599 2.510974 17 O 2.040221 2.363283 3.097925 4.312058 2.769297 18 O 3.097898 1.424968 2.040216 2.769301 4.312080 19 C 3.103715 2.307384 3.103725 3.881654 3.881682 20 H 3.730187 3.159014 3.730208 4.761823 4.761841 21 H 3.866323 2.904992 3.866318 3.995641 3.995699 22 H 4.917092 3.336660 4.255218 2.500528 4.296140 23 H 4.255211 3.886398 4.917089 4.296141 2.500526 11 12 13 14 15 11 C 0.000000 12 H 1.097448 0.000000 13 H 1.094136 1.759819 0.000000 14 C 1.555979 2.200183 2.199387 0.000000 15 H 2.200183 2.337058 2.926507 1.097449 0.000000 16 H 2.199388 2.926508 2.339473 1.094137 1.759819 17 O 4.234150 4.658146 5.179882 3.790582 4.043759 18 O 3.790584 4.043743 4.634586 4.234157 4.658140 19 C 4.528639 4.959462 5.384014 4.528646 4.959473 20 H 5.524537 5.844892 6.414131 5.524542 5.844899 21 H 4.764406 5.386775 5.460758 4.764422 5.386797 22 H 3.331436 4.257607 3.356265 3.882631 4.909139 23 H 3.882628 4.909137 4.152479 3.331436 4.257608 16 17 18 19 20 16 H 0.000000 17 O 4.634579 0.000000 18 O 5.179897 2.287651 0.000000 19 C 5.384025 1.413534 1.413532 0.000000 20 H 6.414138 2.049530 2.049524 1.096759 0.000000 21 H 5.460781 2.073096 2.073097 1.099745 1.800131 22 H 4.152484 4.259780 3.507129 3.807433 4.800685 23 H 3.356265 3.507083 4.259830 3.807450 4.800696 21 22 23 21 H 0.000000 22 H 3.244574 0.000000 23 H 3.244615 2.555526 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632224 -0.669411 1.479884 2 6 0 0.731385 -1.294557 0.107825 3 6 0 0.731366 1.294554 0.107891 4 6 0 0.632213 0.669338 1.479918 5 6 0 -0.440414 -0.776891 -0.763551 6 1 0 -0.349296 -1.187774 -1.776668 7 6 0 -0.440417 0.776915 -0.763524 8 1 0 -0.349275 1.187835 -1.776623 9 1 0 0.712545 2.387801 0.142063 10 1 0 0.712577 -2.387806 0.141944 11 6 0 2.034365 0.778013 -0.570688 12 1 0 2.094656 1.168580 -1.594512 13 1 0 2.901507 1.169751 -0.030558 14 6 0 2.034375 -0.777966 -0.570729 15 1 0 2.094672 -1.168478 -1.594574 16 1 0 2.901523 -1.169722 -0.030620 17 8 0 -1.726682 -1.143826 -0.272215 18 8 0 -1.726702 1.143825 -0.272217 19 6 0 -2.344550 -0.000004 0.282752 20 1 0 -3.404968 -0.000009 0.002764 21 1 0 -2.243202 -0.000005 1.377817 22 1 0 0.566521 1.277703 2.377907 23 1 0 0.566541 -1.277823 2.377842 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406880 1.1622973 1.0592404 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.194729663086 -1.265003858342 2.796575606712 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.194729663086 -1.265003858342 2.796575606712 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.194729663086 -1.265003858342 2.796575606712 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.194729663086 -1.265003858342 2.796575606712 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.382116539328 -2.446358632148 0.203759858551 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.382116539328 -2.446358632148 0.203759858551 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.382116539328 -2.446358632148 0.203759858551 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.382116539328 -2.446358632148 0.203759858551 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.382081698184 2.446352085501 0.203884580476 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.382081698184 2.446352085501 0.203884580476 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.382081698184 2.446352085501 0.203884580476 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.382081698184 2.446352085501 0.203884580476 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.194709426081 1.264865112337 2.796639857401 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.194709426081 1.264865112337 2.796639857401 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.194709426081 1.264865112337 2.796639857401 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.194709426081 1.264865112337 2.796639857401 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.832262440795 -1.468111182446 -1.442902140218 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 -0.832262440795 -1.468111182446 -1.442902140218 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 -0.832262440795 -1.468111182446 -1.442902140218 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.832262440795 -1.468111182446 -1.442902140218 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -0.660074543816 -2.244567562538 -3.357415810789 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -0.660074543816 -2.244567562538 -3.357415810789 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 -0.832267471642 1.468156621189 -1.442851117613 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 24 SP 3 bf 79 - 82 -0.832267471642 1.468156621189 -1.442851117613 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 25 SP 1 bf 83 - 86 -0.832267471642 1.468156621189 -1.442851117613 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 -0.832267471642 1.468156621189 -1.442851117613 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.660033883625 2.244682846272 -3.357330773113 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.660033883625 2.244682846272 -3.357330773113 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.346515611762 4.512289518832 0.268460301889 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.346515611762 4.512289518832 0.268460301889 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.346576010821 -4.512299829473 0.268235424479 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 1.346576010821 -4.512299829473 0.268235424479 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.844392747404 1.470232413525 -1.078443889052 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 C11 Shell 34 SP 3 bf 100 - 103 3.844392747404 1.470232413525 -1.078443889052 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 C11 Shell 35 SP 1 bf 104 - 107 3.844392747404 1.470232413525 -1.078443889052 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.844392747404 1.470232413525 -1.078443889052 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 3.958326386134 2.208297055299 -3.013190857327 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 3.958326386134 2.208297055299 -3.013190857327 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 5.483053806660 2.210509593132 -0.057746112896 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 5.483053806660 2.210509593132 -0.057746112896 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 3.844411005442 -1.470141765000 -1.078521367823 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 3.844411005442 -1.470141765000 -1.078521367823 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 3.844411005442 -1.470141765000 -1.078521367823 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 3.844411005442 -1.470141765000 -1.078521367823 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 3.958355661647 -2.208102521377 -3.013308020347 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 3.958355661647 -2.208102521377 -3.013308020347 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 5.483083081181 -2.210453672155 -0.057863275916 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 5.483083081181 -2.210453672155 -0.057863275916 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 -3.262956845032 -2.161517312595 -0.514411660991 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 O17 Shell 50 SP 3 bf 138 - 141 -3.262956845032 -2.161517312595 -0.514411660991 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 O17 Shell 51 SP 1 bf 142 - 145 -3.262956845032 -2.161517312595 -0.514411660991 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 -3.262956845032 -2.161517312595 -0.514411660991 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 -3.262993699748 2.161516565035 -0.514415440443 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 O18 Shell 54 SP 3 bf 153 - 156 -3.262993699748 2.161516565035 -0.514415440443 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 O18 Shell 55 SP 1 bf 157 - 160 -3.262993699748 2.161516565035 -0.514415440443 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 -3.262993699748 2.161516565035 -0.514415440443 0.8000000000D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 -4.430557681404 -0.000006733995 0.534323981798 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 C19 Shell 58 SP 3 bf 168 - 171 -4.430557681404 -0.000006733995 0.534323981798 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 C19 Shell 59 SP 1 bf 172 - 175 -4.430557681404 -0.000006733995 0.534323981798 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 -4.430557681404 -0.000006733995 0.534323981798 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -6.434457287789 -0.000017636713 0.005223341304 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -6.434457287789 -0.000017636713 0.005223341304 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -4.239037717289 -0.000008665356 2.603696929507 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -4.239037717289 -0.000008665356 2.603696929507 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 1.070569786886 2.414508378157 4.493593137744 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 1.070569786886 2.414508378157 4.493593137744 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 1.070606531554 -2.414735887320 4.493470305546 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 1.070606531554 -2.414735887320 4.493470305546 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066183582 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.34D-13 8.38D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.74D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 2 2S -0.00001 -0.00006 -0.00010 -0.00028 -0.00057 3 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00003 4 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 5 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 6 3S 0.00011 0.00024 0.00091 0.00002 0.00294 7 3PX -0.00003 -0.00003 -0.00005 0.00001 -0.00009 8 3PY 0.00003 0.00005 -0.00012 0.00040 0.00207 9 3PZ -0.00003 -0.00019 -0.00044 -0.00041 -0.00107 10 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 11 4YY -0.00003 0.00001 -0.00004 -0.00009 -0.00020 12 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 13 4XY -0.00002 0.00001 0.00001 -0.00006 -0.00009 14 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 15 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 16 2 C 1S -0.00001 0.00001 0.00004 0.00137 0.00137 17 2S -0.00005 0.00006 0.00017 -0.00021 -0.00041 18 2PX 0.00004 -0.00005 0.00002 0.00008 -0.00020 19 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 20 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 21 3S -0.00011 0.00000 -0.00110 0.00326 0.00560 22 3PX -0.00015 0.00031 0.00020 -0.00182 -0.00268 23 3PY 0.00003 -0.00017 -0.00067 0.00046 0.00144 24 3PZ 0.00004 -0.00028 -0.00051 -0.00050 -0.00020 25 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 26 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 27 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 28 4XY -0.00001 0.00003 0.00004 -0.00002 -0.00007 29 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 30 4YZ -0.00001 -0.00001 -0.00003 0.00003 0.00002 31 3 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00136 32 2S 0.00006 0.00005 0.00017 -0.00022 0.00041 33 2PX -0.00005 -0.00005 0.00002 0.00008 0.00020 34 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 35 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 36 3S 0.00011 -0.00002 -0.00110 0.00327 -0.00560 37 3PX 0.00020 0.00028 0.00020 -0.00182 0.00267 38 3PY 0.00006 0.00016 0.00067 -0.00047 0.00144 39 3PZ -0.00009 -0.00026 -0.00051 -0.00050 0.00020 40 4XX 0.00003 -0.00001 0.00000 -0.00021 0.00014 41 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 42 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 43 4XY -0.00002 -0.00003 -0.00004 0.00002 -0.00007 44 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 45 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 46 4 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 47 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 48 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 49 2PY 0.00001 0.00004 0.00003 0.00007 0.00006 50 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 51 3S -0.00006 0.00026 0.00091 0.00003 -0.00294 52 3PX 0.00002 -0.00003 -0.00005 0.00001 0.00009 53 3PY 0.00002 -0.00006 0.00012 -0.00040 0.00207 54 3PZ -0.00001 -0.00019 -0.00044 -0.00042 0.00107 55 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 56 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 57 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 58 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 59 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 60 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 61 5 C 1S -0.00001 0.00000 -0.00018 0.70189 0.70288 62 2S -0.00009 0.00018 -0.00039 0.03512 0.03647 63 2PX 0.00024 -0.00023 -0.00002 -0.00041 -0.00029 64 2PY 0.00008 -0.00011 -0.00016 0.00008 -0.00005 65 2PZ -0.00010 0.00007 -0.00002 0.00038 0.00042 66 3S 0.00146 -0.00134 0.00121 -0.01052 -0.02516 67 3PX -0.00135 0.00086 -0.00080 -0.00035 -0.00035 68 3PY -0.00026 0.00044 0.00052 0.00067 -0.00479 69 3PZ 0.00046 -0.00011 0.00087 -0.00143 -0.00404 70 4XX -0.00017 0.00013 0.00012 -0.00611 -0.00583 71 4YY -0.00010 0.00001 -0.00007 -0.00643 -0.00583 72 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 73 4XY -0.00005 0.00008 -0.00004 0.00006 -0.00001 74 4XZ 0.00004 -0.00004 -0.00014 -0.00009 -0.00008 75 4YZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 76 6 H 1S -0.00005 0.00009 0.00006 -0.00019 0.00019 77 2S 0.00003 0.00010 0.00025 0.00155 0.00120 78 7 C 1S 0.00001 -0.00001 -0.00018 0.70254 -0.70224 79 2S 0.00012 0.00016 -0.00039 0.03515 -0.03644 80 2PX -0.00028 -0.00018 -0.00002 -0.00041 0.00029 81 2PY 0.00010 0.00009 0.00016 -0.00008 -0.00005 82 2PZ 0.00011 0.00006 -0.00002 0.00038 -0.00042 83 3S -0.00167 -0.00106 0.00121 -0.01054 0.02515 84 3PX 0.00148 0.00061 -0.00080 -0.00035 0.00035 85 3PY -0.00033 -0.00038 -0.00052 -0.00067 -0.00479 86 3PZ -0.00047 -0.00003 0.00087 -0.00144 0.00404 87 4XX 0.00019 0.00009 0.00012 -0.00611 0.00582 88 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00582 89 4ZZ 0.00004 0.00001 -0.00007 -0.00610 0.00573 90 4XY -0.00007 -0.00007 0.00004 -0.00006 -0.00001 91 4XZ -0.00005 -0.00004 -0.00014 -0.00009 0.00008 92 4YZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 93 8 H 1S 0.00006 0.00008 0.00006 -0.00019 -0.00019 94 2S -0.00001 0.00011 0.00025 0.00155 -0.00120 95 9 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 96 2S -0.00004 -0.00006 -0.00021 0.00006 0.00002 97 10 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 98 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 99 11 C 1S 0.00003 0.00002 -0.00002 -0.00007 0.00008 100 2S 0.00012 0.00009 -0.00006 -0.00018 0.00024 101 2PX -0.00004 -0.00002 0.00001 0.00010 -0.00014 102 2PY 0.00001 -0.00002 0.00003 0.00002 0.00004 103 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 104 3S -0.00070 -0.00041 0.00016 0.00054 -0.00079 105 3PX 0.00047 0.00023 -0.00025 -0.00044 0.00097 106 3PY 0.00011 -0.00008 -0.00014 0.00009 -0.00025 107 3PZ 0.00013 0.00000 -0.00002 -0.00038 0.00078 108 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 109 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 110 4ZZ 0.00004 0.00004 -0.00001 -0.00006 0.00009 111 4XY 0.00000 0.00002 0.00001 -0.00002 -0.00004 112 4XZ 0.00001 0.00000 -0.00002 0.00003 -0.00005 113 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 114 12 H 1S 0.00007 0.00003 -0.00003 -0.00005 0.00012 115 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 116 13 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 117 2S -0.00015 -0.00005 0.00011 0.00041 -0.00062 118 14 C 1S -0.00002 0.00003 -0.00002 -0.00007 -0.00008 119 2S -0.00011 0.00011 -0.00006 -0.00018 -0.00024 120 2PX 0.00003 -0.00003 0.00001 0.00010 0.00014 121 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 122 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 123 3S 0.00062 -0.00053 0.00016 0.00054 0.00079 124 3PX -0.00042 0.00030 -0.00025 -0.00044 -0.00097 125 3PY 0.00012 0.00006 0.00014 -0.00009 -0.00025 126 3PZ -0.00013 0.00003 -0.00002 -0.00038 -0.00078 127 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 128 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 129 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 130 4XY 0.00000 -0.00002 -0.00001 0.00002 -0.00004 131 4XZ -0.00001 0.00001 -0.00002 0.00003 0.00005 132 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 133 15 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 134 2S -0.00004 0.00004 0.00001 -0.00041 -0.00053 135 16 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 136 2S 0.00014 -0.00008 0.00011 0.00041 0.00062 137 17 O 1S -0.63650 0.76178 -0.00008 -0.00006 -0.00017 138 2S -0.01644 0.01975 -0.00003 -0.00006 -0.00059 139 2PX -0.00022 0.00026 0.00010 -0.00009 -0.00006 140 2PY -0.00054 0.00061 -0.00002 0.00001 -0.00003 141 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 142 3S -0.00867 0.01023 0.00131 0.00086 0.00504 143 3PX -0.00033 0.00025 -0.00064 0.00051 0.00128 144 3PY -0.00018 0.00042 -0.00028 -0.00047 0.00055 145 3PZ 0.00005 -0.00009 0.00027 -0.00028 0.00009 146 4XX 0.00531 -0.00633 -0.00019 -0.00036 -0.00057 147 4YY 0.00529 -0.00642 -0.00050 -0.00002 -0.00045 148 4ZZ 0.00529 -0.00632 0.00001 -0.00012 -0.00035 149 4XY -0.00001 0.00000 0.00017 -0.00009 -0.00012 150 4XZ 0.00000 0.00004 0.00016 0.00021 0.00028 151 4YZ 0.00002 -0.00002 -0.00022 0.00000 0.00009 152 18 O 1S 0.76178 0.63650 -0.00008 -0.00006 0.00017 153 2S 0.01969 0.01652 -0.00003 -0.00006 0.00059 154 2PX 0.00026 0.00021 0.00010 -0.00009 0.00006 155 2PY -0.00064 -0.00051 0.00002 -0.00001 -0.00003 156 2PZ 0.00006 0.00007 -0.00005 0.00006 0.00001 157 3S 0.01035 0.00853 0.00131 0.00086 -0.00504 158 3PX 0.00037 0.00018 -0.00064 0.00051 -0.00128 159 3PY -0.00025 -0.00038 0.00028 0.00047 0.00055 160 3PZ -0.00007 -0.00008 0.00027 -0.00028 -0.00009 161 4XX -0.00635 -0.00529 -0.00019 -0.00036 0.00057 162 4YY -0.00634 -0.00537 -0.00050 -0.00002 0.00045 163 4ZZ -0.00633 -0.00528 0.00001 -0.00012 0.00035 164 4XY -0.00001 0.00000 -0.00017 0.00009 -0.00012 165 4XZ 0.00001 0.00004 0.00016 0.00021 -0.00028 166 4YZ 0.00002 0.00002 0.00022 0.00000 0.00009 167 19 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 168 2S 0.00004 0.00040 0.04870 -0.00069 0.00000 169 2PX 0.00002 0.00019 0.00080 -0.00002 0.00000 170 2PY 0.00044 -0.00004 0.00000 0.00000 0.00016 171 2PZ -0.00002 -0.00021 -0.00058 -0.00010 0.00000 172 3S -0.00026 -0.00294 -0.01382 0.00293 0.00000 173 3PX -0.00005 -0.00061 -0.00078 0.00182 0.00000 174 3PY -0.00121 0.00011 0.00000 0.00000 0.00006 175 3PZ 0.00006 0.00072 -0.00013 -0.00027 0.00000 176 4XX 0.00001 0.00009 -0.00874 0.00009 0.00000 177 4YY 0.00003 0.00037 -0.00872 -0.00003 0.00000 178 4ZZ 0.00001 0.00008 -0.00879 -0.00011 0.00000 179 4XY 0.00012 -0.00001 0.00000 0.00000 0.00000 180 4XZ -0.00001 -0.00007 -0.00005 -0.00020 0.00000 181 4YZ -0.00015 0.00001 0.00000 0.00000 0.00004 182 20 H 1S 0.00002 0.00017 -0.00018 -0.00001 0.00000 183 2S 0.00001 0.00010 0.00232 0.00039 0.00000 184 21 H 1S 0.00001 0.00015 -0.00003 -0.00018 0.00000 185 2S 0.00000 -0.00003 0.00287 -0.00048 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 187 2S 0.00003 0.00008 -0.00001 0.00025 -0.00057 188 23 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 189 2S -0.00001 0.00008 -0.00001 0.00025 0.00057 6 7 8 9 10 O O O O O Eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 1 1 C 1S -0.00819 0.00869 -0.00103 0.00086 0.70188 2 2S -0.00022 0.00022 -0.00037 0.00048 0.03493 3 2PX -0.00003 0.00002 -0.00004 0.00000 -0.00006 4 2PY -0.00007 0.00000 -0.00009 -0.00004 -0.00010 5 2PZ 0.00022 0.00001 0.00012 -0.00015 -0.00031 6 3S -0.01108 0.00314 0.00051 -0.00287 -0.00733 7 3PX -0.00047 0.00005 0.00010 -0.00019 0.00012 8 3PY -0.00127 -0.00052 0.00035 -0.00147 0.00031 9 3PZ 0.00658 -0.00146 -0.00061 0.00139 0.00128 10 4XX 0.00013 -0.00021 -0.00010 0.00010 -0.00666 11 4YY 0.00012 -0.00011 -0.00008 0.00013 -0.00654 12 4ZZ 0.00009 -0.00021 -0.00008 0.00007 -0.00656 13 4XY -0.00002 0.00002 0.00004 -0.00005 0.00001 14 4XZ 0.00002 0.00000 -0.00007 0.00008 -0.00004 15 4YZ 0.00011 -0.00017 0.00005 0.00004 -0.00013 16 2 C 1S -0.70105 0.70331 -0.01908 0.01841 -0.00880 17 2S -0.03798 0.03561 -0.00108 0.00107 -0.00038 18 2PX -0.00010 0.00001 -0.00007 -0.00012 0.00002 19 2PY -0.00083 0.00022 -0.00002 -0.00001 0.00002 20 2PZ 0.00007 0.00001 0.00001 0.00014 -0.00007 21 3S 0.03048 -0.01487 0.00272 -0.00370 0.00107 22 3PX -0.00069 0.00032 0.00118 -0.00114 -0.00020 23 3PY 0.00993 -0.00125 0.00000 -0.00030 -0.00001 24 3PZ -0.00008 0.00007 -0.00067 0.00064 0.00118 25 4XX 0.00581 -0.00634 -0.00004 0.00001 0.00000 26 4YY 0.00553 -0.00603 0.00011 -0.00003 0.00012 27 4ZZ 0.00571 -0.00628 0.00000 -0.00002 -0.00013 28 4XY -0.00005 0.00002 -0.00004 0.00004 -0.00001 29 4XZ 0.00000 0.00000 0.00006 -0.00008 0.00000 30 4YZ 0.00004 -0.00001 0.00001 -0.00001 -0.00003 31 3 C 1S 0.70384 0.70052 -0.01907 -0.01842 -0.00880 32 2S 0.03812 0.03546 -0.00108 -0.00107 -0.00038 33 2PX 0.00010 0.00001 -0.00007 0.00012 0.00002 34 2PY -0.00083 -0.00022 0.00002 -0.00001 -0.00002 35 2PZ -0.00007 0.00001 0.00001 -0.00014 -0.00007 36 3S -0.03054 -0.01475 0.00272 0.00370 0.00107 37 3PX 0.00069 0.00032 0.00118 0.00114 -0.00020 38 3PY 0.00993 0.00121 0.00000 -0.00030 0.00001 39 3PZ 0.00008 0.00007 -0.00067 -0.00064 0.00118 40 4XX -0.00584 -0.00632 -0.00004 -0.00001 0.00000 41 4YY -0.00556 -0.00601 0.00011 0.00003 0.00012 42 4ZZ -0.00573 -0.00625 0.00000 0.00002 -0.00013 43 4XY -0.00005 -0.00002 0.00004 0.00004 0.00001 44 4XZ 0.00000 0.00000 0.00006 0.00008 0.00000 45 4YZ 0.00004 0.00001 -0.00001 -0.00001 0.00003 46 4 C 1S 0.00823 0.00865 -0.00103 -0.00086 0.70184 47 2S 0.00022 0.00021 -0.00036 -0.00048 0.03493 48 2PX 0.00003 0.00002 -0.00004 0.00000 -0.00006 49 2PY -0.00007 0.00000 0.00009 -0.00004 0.00010 50 2PZ -0.00022 0.00001 0.00012 0.00015 -0.00031 51 3S 0.01110 0.00310 0.00051 0.00287 -0.00733 52 3PX 0.00047 0.00004 0.00010 0.00019 0.00012 53 3PY -0.00127 0.00053 -0.00035 -0.00147 -0.00031 54 3PZ -0.00659 -0.00144 -0.00061 -0.00139 0.00128 55 4XX -0.00013 -0.00021 -0.00010 -0.00010 -0.00666 56 4YY -0.00012 -0.00011 -0.00008 -0.00013 -0.00654 57 4ZZ -0.00009 -0.00021 -0.00008 -0.00007 -0.00656 58 4XY -0.00002 -0.00002 -0.00004 -0.00005 -0.00001 59 4XZ -0.00002 0.00000 -0.00007 -0.00008 -0.00004 60 4YZ 0.00011 0.00017 -0.00005 0.00004 0.00013 61 5 C 1S 0.00170 -0.00160 0.00005 -0.00003 0.00001 62 2S 0.00105 -0.00044 -0.00011 0.00018 -0.00033 63 2PX -0.00026 0.00006 -0.00006 0.00007 -0.00005 64 2PY -0.00009 -0.00007 0.00001 -0.00004 -0.00014 65 2PZ -0.00013 -0.00004 0.00007 -0.00007 -0.00015 66 3S -0.01368 0.00403 -0.00018 -0.00028 0.00124 67 3PX -0.00266 0.00091 0.00090 -0.00159 -0.00015 68 3PY -0.00157 -0.00046 0.00019 -0.00048 0.00009 69 3PZ -0.00426 0.00122 -0.00062 0.00146 0.00106 70 4XX -0.00005 -0.00016 -0.00004 0.00005 -0.00003 71 4YY 0.00013 -0.00014 -0.00005 0.00008 -0.00015 72 4ZZ 0.00015 -0.00020 -0.00006 0.00007 -0.00005 73 4XY -0.00011 0.00013 -0.00003 -0.00004 0.00002 74 4XZ 0.00007 -0.00006 0.00006 -0.00003 0.00002 75 4YZ -0.00010 0.00007 0.00003 0.00000 -0.00005 76 6 H 1S 0.00025 -0.00008 -0.00005 0.00020 0.00005 77 2S -0.00033 -0.00001 -0.00039 0.00056 0.00040 78 7 C 1S -0.00170 -0.00159 0.00005 0.00003 0.00001 79 2S -0.00105 -0.00043 -0.00011 -0.00018 -0.00033 80 2PX 0.00026 0.00006 -0.00006 -0.00007 -0.00005 81 2PY -0.00009 0.00007 -0.00001 -0.00004 0.00014 82 2PZ 0.00013 -0.00004 0.00007 0.00007 -0.00015 83 3S 0.01370 0.00398 -0.00018 0.00028 0.00124 84 3PX 0.00266 0.00090 0.00090 0.00159 -0.00015 85 3PY -0.00157 0.00047 -0.00019 -0.00048 -0.00009 86 3PZ 0.00427 0.00120 -0.00062 -0.00146 0.00106 87 4XX 0.00005 -0.00016 -0.00004 -0.00005 -0.00003 88 4YY -0.00013 -0.00014 -0.00005 -0.00008 -0.00015 89 4ZZ -0.00015 -0.00020 -0.00006 -0.00007 -0.00005 90 4XY -0.00011 -0.00013 0.00003 -0.00004 -0.00002 91 4XZ -0.00007 -0.00006 0.00006 0.00003 0.00002 92 4YZ -0.00010 -0.00007 -0.00003 0.00000 0.00005 93 8 H 1S -0.00025 -0.00008 -0.00005 -0.00020 0.00005 94 2S 0.00033 -0.00001 -0.00039 -0.00056 0.00040 95 9 H 1S -0.00011 -0.00001 -0.00015 -0.00014 -0.00005 96 2S -0.00027 0.00187 -0.00012 -0.00029 -0.00010 97 10 H 1S 0.00011 -0.00001 -0.00015 0.00014 -0.00005 98 2S 0.00028 0.00187 -0.00012 0.00029 -0.00010 99 11 C 1S 0.01825 0.01889 0.70172 0.70227 0.00065 100 2S 0.00034 0.00072 0.03527 0.03603 -0.00030 101 2PX -0.00038 -0.00004 -0.00016 -0.00020 0.00003 102 2PY -0.00008 0.00002 -0.00002 -0.00005 0.00009 103 2PZ 0.00021 0.00002 0.00003 0.00002 -0.00016 104 3S 0.01019 0.00307 -0.01008 -0.01946 0.00094 105 3PX -0.00358 -0.00116 0.00088 0.00172 -0.00041 106 3PY -0.00114 0.00043 -0.00092 0.00303 -0.00012 107 3PZ 0.00154 0.00056 -0.00030 -0.00047 0.00087 108 4XX -0.00020 -0.00036 -0.00638 -0.00609 -0.00007 109 4YY -0.00026 -0.00029 -0.00664 -0.00598 -0.00014 110 4ZZ -0.00022 -0.00032 -0.00628 -0.00603 -0.00008 111 4XY 0.00013 0.00014 0.00007 -0.00003 0.00000 112 4XZ 0.00000 0.00005 0.00008 0.00008 -0.00009 113 4YZ -0.00008 -0.00008 -0.00002 0.00002 0.00001 114 12 H 1S -0.00036 -0.00011 -0.00009 0.00030 0.00002 115 2S -0.00016 -0.00010 0.00187 0.00200 0.00048 116 13 H 1S -0.00031 -0.00011 -0.00012 0.00020 -0.00013 117 2S 0.00000 -0.00008 0.00177 0.00180 -0.00012 118 14 C 1S -0.01818 0.01896 0.70200 -0.70199 0.00065 119 2S -0.00034 0.00072 0.03528 -0.03602 -0.00030 120 2PX 0.00038 -0.00005 -0.00016 0.00020 0.00003 121 2PY -0.00008 -0.00002 0.00002 -0.00005 -0.00009 122 2PZ -0.00021 0.00002 0.00003 -0.00002 -0.00016 123 3S -0.01018 0.00311 -0.01008 0.01945 0.00094 124 3PX 0.00358 -0.00117 0.00088 -0.00172 -0.00041 125 3PY -0.00114 -0.00042 0.00092 0.00303 0.00012 126 3PZ -0.00154 0.00056 -0.00030 0.00047 0.00087 127 4XX 0.00020 -0.00036 -0.00638 0.00609 -0.00007 128 4YY 0.00025 -0.00029 -0.00664 0.00597 -0.00014 129 4ZZ 0.00022 -0.00032 -0.00628 0.00603 -0.00008 130 4XY 0.00013 -0.00014 -0.00007 -0.00003 0.00000 131 4XZ 0.00000 0.00005 0.00008 -0.00008 -0.00009 132 4YZ -0.00008 0.00008 0.00002 0.00002 -0.00001 133 15 H 1S 0.00036 -0.00012 -0.00009 -0.00030 0.00002 134 2S 0.00016 -0.00010 0.00187 -0.00200 0.00048 135 16 H 1S 0.00031 -0.00011 -0.00012 -0.00020 -0.00013 136 2S 0.00000 -0.00008 0.00177 -0.00180 -0.00012 137 17 O 1S -0.00003 -0.00001 -0.00006 0.00006 0.00008 138 2S -0.00019 -0.00004 -0.00028 0.00026 0.00041 139 2PX 0.00004 -0.00003 -0.00005 0.00004 0.00003 140 2PY 0.00001 0.00000 0.00000 -0.00002 0.00003 141 2PZ -0.00002 -0.00002 0.00001 -0.00001 -0.00001 142 3S 0.00169 -0.00004 0.00148 -0.00162 -0.00230 143 3PX 0.00097 -0.00019 0.00054 -0.00065 -0.00046 144 3PY 0.00030 0.00007 0.00012 0.00003 -0.00063 145 3PZ 0.00008 0.00019 -0.00010 0.00014 -0.00018 146 4XX 0.00007 -0.00005 -0.00012 0.00009 0.00020 147 4YY -0.00003 -0.00008 -0.00020 0.00019 0.00013 148 4ZZ -0.00010 0.00000 -0.00020 0.00018 0.00026 149 4XY 0.00008 -0.00002 0.00004 -0.00002 -0.00005 150 4XZ -0.00003 0.00004 -0.00001 -0.00001 -0.00001 151 4YZ 0.00003 -0.00003 0.00000 0.00001 -0.00005 152 18 O 1S 0.00003 -0.00001 -0.00006 -0.00006 0.00008 153 2S 0.00019 -0.00004 -0.00028 -0.00026 0.00041 154 2PX -0.00004 -0.00003 -0.00005 -0.00004 0.00003 155 2PY 0.00001 0.00000 0.00000 -0.00002 -0.00003 156 2PZ 0.00002 -0.00002 0.00001 0.00001 -0.00001 157 3S -0.00169 -0.00003 0.00148 0.00162 -0.00230 158 3PX -0.00097 -0.00018 0.00054 0.00065 -0.00046 159 3PY 0.00030 -0.00007 -0.00012 0.00003 0.00063 160 3PZ -0.00008 0.00019 -0.00010 -0.00014 -0.00018 161 4XX -0.00007 -0.00005 -0.00012 -0.00009 0.00020 162 4YY 0.00003 -0.00008 -0.00020 -0.00019 0.00013 163 4ZZ 0.00010 0.00000 -0.00020 -0.00018 0.00026 164 4XY 0.00008 0.00002 -0.00004 -0.00002 0.00005 165 4XZ 0.00003 0.00004 -0.00001 0.00001 -0.00001 166 4YZ 0.00003 0.00003 0.00000 0.00001 0.00005 167 19 C 1S 0.00000 0.00003 0.00000 0.00000 0.00000 168 2S 0.00000 0.00019 -0.00007 0.00000 -0.00012 169 2PX 0.00000 0.00008 -0.00002 0.00000 -0.00018 170 2PY 0.00009 0.00000 0.00000 0.00002 0.00000 171 2PZ 0.00000 0.00007 0.00002 0.00000 -0.00012 172 3S 0.00000 -0.00089 0.00007 0.00000 0.00102 173 3PX 0.00000 -0.00083 -0.00003 0.00000 0.00153 174 3PY -0.00028 0.00000 0.00000 0.00016 0.00000 175 3PZ 0.00000 -0.00031 -0.00010 0.00000 -0.00014 176 4XX 0.00000 0.00000 0.00000 0.00000 -0.00012 177 4YY 0.00000 0.00006 0.00003 0.00000 0.00001 178 4ZZ 0.00000 0.00006 -0.00002 0.00000 -0.00001 179 4XY 0.00002 0.00000 0.00000 0.00001 0.00000 180 4XZ 0.00000 0.00003 0.00000 0.00000 -0.00010 181 4YZ 0.00002 0.00000 0.00000 -0.00004 0.00000 182 20 H 1S 0.00000 -0.00003 -0.00001 0.00000 0.00010 183 2S 0.00000 -0.00035 -0.00002 0.00000 0.00058 184 21 H 1S 0.00000 0.00014 0.00001 0.00000 -0.00034 185 2S 0.00000 0.00028 0.00007 0.00000 0.00042 186 22 H 1S 0.00006 -0.00014 0.00007 0.00007 -0.00038 187 2S 0.00131 0.00017 0.00026 0.00055 0.00112 188 23 H 1S -0.00006 -0.00014 0.00007 -0.00007 -0.00038 189 2S -0.00131 0.00017 0.00026 -0.00055 0.00112 11 12 13 14 15 O O O O O Eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 1 1 C 1S -0.70221 -0.00473 -0.00257 -0.07888 0.09595 2 2S -0.03587 0.00651 0.00357 0.14956 -0.18463 3 2PX -0.00002 -0.00182 -0.00154 0.00433 -0.00669 4 2PY -0.00026 0.00069 -0.00250 0.03533 -0.06334 5 2PZ 0.00042 -0.00433 -0.00315 -0.04677 -0.00317 6 3S 0.01794 0.00809 -0.00152 0.08855 -0.13682 7 3PX 0.00020 -0.00192 -0.00145 0.00038 -0.00042 8 3PY 0.00496 0.00062 0.00021 -0.00137 -0.00484 9 3PZ -0.00321 -0.00264 0.00490 0.00001 -0.00373 10 4XX 0.00649 -0.00046 0.00017 -0.00813 0.00941 11 4YY 0.00611 -0.00020 -0.00053 0.00228 -0.00425 12 4ZZ 0.00629 0.00012 0.00026 0.00277 0.00290 13 4XY -0.00001 0.00000 0.00005 0.00003 -0.00019 14 4XZ 0.00003 0.00055 0.00051 -0.00096 0.00156 15 4YZ 0.00000 0.00017 0.00030 -0.00058 0.00263 16 2 C 1S 0.00829 -0.00963 -0.01077 -0.09073 0.00351 17 2S 0.00006 0.01733 0.01590 0.16464 -0.00498 18 2PX -0.00001 -0.01119 -0.01347 0.00294 -0.03644 19 2PY -0.00001 0.00496 0.00123 0.04478 -0.00881 20 2PZ -0.00017 -0.00377 -0.00480 0.00240 -0.07152 21 3S -0.00095 0.00714 0.03153 0.14094 -0.01079 22 3PX -0.00029 0.00054 -0.00965 0.00427 -0.00609 23 3PY 0.00002 0.00071 0.01143 0.02486 -0.01064 24 3PZ -0.00071 -0.00255 0.00152 -0.00392 -0.01626 25 4XX -0.00003 0.00222 0.00288 -0.00240 0.00439 26 4YY 0.00001 0.00002 -0.00040 0.00067 -0.00081 27 4ZZ 0.00013 0.00015 -0.00034 -0.00082 -0.00277 28 4XY -0.00003 -0.00098 -0.00118 0.00039 -0.00256 29 4XZ -0.00002 0.00146 0.00156 -0.00041 0.00451 30 4YZ 0.00009 -0.00056 -0.00041 0.00083 -0.00668 31 3 C 1S -0.00829 -0.00963 0.01077 -0.09073 0.00352 32 2S -0.00006 0.01733 -0.01589 0.16464 -0.00500 33 2PX 0.00001 -0.01119 0.01347 0.00294 -0.03644 34 2PY -0.00001 -0.00496 0.00123 -0.04478 0.00881 35 2PZ 0.00017 -0.00377 0.00480 0.00239 -0.07152 36 3S 0.00095 0.00714 -0.03153 0.14094 -0.01080 37 3PX 0.00029 0.00054 0.00965 0.00427 -0.00609 38 3PY 0.00002 -0.00071 0.01143 -0.02486 0.01064 39 3PZ 0.00071 -0.00255 -0.00152 -0.00393 -0.01626 40 4XX 0.00003 0.00222 -0.00288 -0.00240 0.00439 41 4YY -0.00001 0.00002 0.00040 0.00067 -0.00081 42 4ZZ -0.00013 0.00015 0.00034 -0.00082 -0.00277 43 4XY -0.00003 0.00098 -0.00118 -0.00039 0.00256 44 4XZ 0.00002 0.00146 -0.00156 -0.00041 0.00451 45 4YZ 0.00009 0.00056 -0.00041 -0.00083 0.00668 46 4 C 1S 0.70225 -0.00473 0.00257 -0.07888 0.09595 47 2S 0.03587 0.00651 -0.00357 0.14956 -0.18464 48 2PX 0.00002 -0.00182 0.00154 0.00433 -0.00669 49 2PY -0.00026 -0.00069 -0.00250 -0.03533 0.06334 50 2PZ -0.00042 -0.00433 0.00315 -0.04677 -0.00316 51 3S -0.01794 0.00810 0.00153 0.08855 -0.13682 52 3PX -0.00020 -0.00192 0.00145 0.00038 -0.00042 53 3PY 0.00496 -0.00062 0.00021 0.00137 0.00484 54 3PZ 0.00321 -0.00264 -0.00490 0.00001 -0.00372 55 4XX -0.00649 -0.00046 -0.00017 -0.00813 0.00941 56 4YY -0.00611 -0.00020 0.00053 0.00228 -0.00425 57 4ZZ -0.00629 0.00012 -0.00026 0.00277 0.00290 58 4XY -0.00001 0.00000 0.00005 -0.00003 0.00019 59 4XZ -0.00003 0.00055 -0.00051 -0.00096 0.00156 60 4YZ 0.00000 -0.00017 0.00030 0.00058 -0.00263 61 5 C 1S 0.00003 -0.05404 -0.04618 -0.05665 -0.09878 62 2S 0.00065 0.09944 0.09465 0.10923 0.19688 63 2PX 0.00001 -0.06050 -0.06573 0.04998 -0.00857 64 2PY -0.00005 0.00760 -0.03556 0.01696 0.03211 65 2PZ 0.00021 0.02589 0.02747 0.01818 -0.02382 66 3S -0.00380 0.03860 -0.01015 0.06884 0.15492 67 3PX 0.00049 0.00498 0.01866 0.00678 0.01005 68 3PY -0.00112 0.00350 -0.01174 0.00515 0.01248 69 3PZ -0.00258 -0.00018 -0.02117 0.00232 -0.00802 70 4XX 0.00009 0.00794 0.01013 -0.00255 -0.00453 71 4YY 0.00013 -0.00166 -0.00874 0.00105 0.00309 72 4ZZ 0.00012 -0.00357 -0.00156 -0.00041 -0.00394 73 4XY -0.00002 0.00157 0.00530 -0.00083 0.00124 74 4XZ -0.00002 -0.00705 -0.00739 0.00460 -0.00120 75 4YZ -0.00007 0.00021 -0.00153 0.00045 0.00134 76 6 H 1S -0.00009 0.01543 0.01753 0.02614 0.06613 77 2S -0.00087 0.00029 -0.00284 0.00363 0.01441 78 7 C 1S -0.00003 -0.05404 0.04618 -0.05665 -0.09878 79 2S -0.00065 0.09945 -0.09465 0.10923 0.19688 80 2PX -0.00001 -0.06051 0.06573 0.04998 -0.00857 81 2PY -0.00005 -0.00760 -0.03556 -0.01696 -0.03211 82 2PZ -0.00021 0.02589 -0.02747 0.01818 -0.02382 83 3S 0.00380 0.03860 0.01015 0.06884 0.15492 84 3PX -0.00049 0.00498 -0.01866 0.00678 0.01005 85 3PY -0.00112 -0.00350 -0.01174 -0.00515 -0.01248 86 3PZ 0.00258 -0.00018 0.02117 0.00232 -0.00802 87 4XX -0.00009 0.00794 -0.01013 -0.00255 -0.00453 88 4YY -0.00013 -0.00166 0.00874 0.00105 0.00309 89 4ZZ -0.00012 -0.00358 0.00156 -0.00041 -0.00394 90 4XY -0.00002 -0.00157 0.00530 0.00083 -0.00124 91 4XZ 0.00002 -0.00705 0.00739 0.00460 -0.00120 92 4YZ -0.00007 -0.00021 -0.00153 -0.00045 -0.00134 93 8 H 1S 0.00009 0.01543 -0.01753 0.02614 0.06613 94 2S 0.00087 0.00029 0.00284 0.00363 0.01441 95 9 H 1S 0.00000 0.00290 -0.00452 0.03611 0.00016 96 2S -0.00025 0.00181 -0.00430 0.00822 -0.00271 97 10 H 1S 0.00000 0.00290 0.00452 0.03611 0.00016 98 2S 0.00025 0.00181 0.00430 0.00822 -0.00271 99 11 C 1S 0.00046 -0.00193 0.00115 -0.07002 0.00600 100 2S -0.00044 0.00531 -0.00417 0.13124 -0.01020 101 2PX 0.00004 -0.00299 0.00220 -0.03437 -0.00814 102 2PY -0.00004 -0.00065 -0.00122 -0.01864 0.00322 103 2PZ -0.00014 0.00043 0.00011 0.01706 -0.01750 104 3S 0.00232 -0.00224 0.00930 0.08473 -0.01138 105 3PX -0.00036 0.00402 -0.00766 -0.00072 -0.00191 106 3PY -0.00101 0.00012 -0.00661 -0.00335 -0.00008 107 3PZ 0.00154 0.00095 -0.00383 0.00033 -0.00446 108 4XX -0.00009 0.00031 -0.00016 0.00127 0.00134 109 4YY -0.00011 0.00036 0.00006 0.00110 0.00001 110 4ZZ -0.00008 0.00032 -0.00019 -0.00120 -0.00057 111 4XY 0.00004 0.00008 0.00035 0.00027 -0.00004 112 4XZ -0.00006 -0.00014 0.00001 -0.00201 0.00099 113 4YZ -0.00007 0.00012 -0.00013 -0.00011 0.00011 114 12 H 1S 0.00003 0.00130 -0.00173 0.03129 0.00341 115 2S 0.00069 0.00025 -0.00032 0.00359 0.00249 116 13 H 1S -0.00025 0.00044 -0.00005 0.03100 -0.00869 117 2S -0.00017 -0.00181 0.00339 0.00226 -0.00224 118 14 C 1S -0.00046 -0.00193 -0.00115 -0.07002 0.00600 119 2S 0.00044 0.00531 0.00417 0.13124 -0.01019 120 2PX -0.00004 -0.00299 -0.00220 -0.03437 -0.00814 121 2PY -0.00004 0.00065 -0.00122 0.01864 -0.00322 122 2PZ 0.00014 0.00043 -0.00011 0.01707 -0.01750 123 3S -0.00232 -0.00224 -0.00930 0.08473 -0.01138 124 3PX 0.00036 0.00402 0.00766 -0.00072 -0.00191 125 3PY -0.00101 -0.00012 -0.00661 0.00335 0.00008 126 3PZ -0.00154 0.00095 0.00383 0.00033 -0.00446 127 4XX 0.00009 0.00031 0.00016 0.00127 0.00134 128 4YY 0.00011 0.00036 -0.00006 0.00110 0.00001 129 4ZZ 0.00008 0.00032 0.00019 -0.00120 -0.00057 130 4XY 0.00004 -0.00008 0.00035 -0.00027 0.00004 131 4XZ 0.00006 -0.00014 0.00000 -0.00201 0.00099 132 4YZ -0.00007 -0.00012 -0.00013 0.00011 -0.00011 133 15 H 1S -0.00003 0.00130 0.00173 0.03129 0.00341 134 2S -0.00069 0.00025 0.00032 0.00359 0.00249 135 16 H 1S 0.00025 0.00044 0.00005 0.03100 -0.00869 136 2S 0.00017 -0.00181 -0.00339 0.00226 -0.00224 137 17 O 1S -0.00001 -0.13082 -0.15091 0.02308 0.00880 138 2S -0.00011 0.28193 0.32884 -0.05096 -0.02161 139 2PX 0.00004 0.02624 0.03655 0.03424 0.10637 140 2PY 0.00004 0.08226 0.05506 -0.02055 -0.03612 141 2PZ 0.00004 0.00617 0.00257 -0.01295 -0.06514 142 3S 0.00124 0.29059 0.35852 -0.06100 -0.02029 143 3PX 0.00048 0.01412 0.03211 0.01428 0.04984 144 3PY 0.00008 0.04940 0.03309 -0.01150 -0.01714 145 3PZ -0.00006 0.00345 -0.00278 -0.00608 -0.03031 146 4XX 0.00007 0.00153 0.00342 0.00362 0.00561 147 4YY -0.00002 0.00579 -0.00187 -0.00221 -0.00587 148 4ZZ -0.00004 -0.00678 -0.00704 0.00094 -0.00109 149 4XY 0.00001 0.00038 0.00218 0.00323 0.00843 150 4XZ 0.00003 -0.00568 -0.00592 0.00010 -0.00219 151 4YZ -0.00002 0.00382 0.00187 -0.00183 -0.00593 152 18 O 1S 0.00001 -0.13082 0.15090 0.02308 0.00880 153 2S 0.00011 0.28194 -0.32884 -0.05096 -0.02161 154 2PX -0.00004 0.02625 -0.03655 0.03424 0.10637 155 2PY 0.00004 -0.08226 0.05506 0.02055 0.03612 156 2PZ -0.00004 0.00617 -0.00257 -0.01295 -0.06514 157 3S -0.00124 0.29059 -0.35851 -0.06099 -0.02028 158 3PX -0.00048 0.01412 -0.03211 0.01428 0.04984 159 3PY 0.00008 -0.04940 0.03308 0.01150 0.01714 160 3PZ 0.00006 0.00345 0.00278 -0.00608 -0.03031 161 4XX -0.00007 0.00153 -0.00342 0.00362 0.00561 162 4YY 0.00002 0.00579 0.00187 -0.00221 -0.00587 163 4ZZ 0.00004 -0.00678 0.00704 0.00094 -0.00109 164 4XY 0.00001 -0.00038 0.00218 -0.00323 -0.00843 165 4XZ -0.00003 -0.00568 0.00592 0.00010 -0.00219 166 4YZ -0.00002 -0.00382 0.00187 0.00183 0.00593 167 19 C 1S 0.00000 -0.08572 0.00000 0.03447 0.08955 168 2S 0.00000 0.16581 0.00000 -0.06972 -0.18576 169 2PX 0.00000 0.06629 0.00000 -0.00810 0.00821 170 2PY -0.00006 0.00000 -0.13087 0.00000 0.00000 171 2PZ 0.00000 -0.05401 0.00000 0.01616 0.00346 172 3S 0.00000 0.03064 0.00000 -0.03487 -0.13186 173 3PX 0.00000 -0.01159 0.00000 0.00112 0.00559 174 3PY 0.00009 0.00000 -0.00847 0.00000 0.00000 175 3PZ 0.00000 0.01226 0.00000 -0.00063 -0.00750 176 4XX 0.00000 -0.00025 0.00000 0.00222 0.00413 177 4YY 0.00000 0.00789 0.00000 -0.00249 -0.00206 178 4ZZ 0.00000 -0.00466 0.00000 0.00146 0.00292 179 4XY 0.00001 0.00000 -0.01890 0.00000 0.00000 180 4XZ 0.00000 -0.00842 0.00000 0.00137 -0.00221 181 4YZ -0.00002 0.00000 0.01646 0.00000 0.00000 182 20 H 1S 0.00000 0.02572 0.00000 -0.01754 -0.05949 183 2S 0.00000 0.00153 0.00000 -0.00326 -0.01416 184 21 H 1S 0.00000 0.02646 0.00000 -0.01310 -0.05548 185 2S 0.00000 -0.00264 0.00000 -0.00119 -0.01024 186 22 H 1S -0.00038 0.00090 -0.00059 0.02689 -0.05050 187 2S 0.00024 0.00058 0.00126 -0.00096 -0.00959 188 23 H 1S 0.00038 0.00090 0.00059 0.02689 -0.05050 189 2S -0.00024 0.00058 -0.00126 -0.00096 -0.00959 16 17 18 19 20 O O O O O Eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 1 1 C 1S -0.04535 0.08055 0.03951 -0.01496 0.03816 2 2S 0.08803 -0.15594 -0.07759 0.02980 -0.07688 3 2PX 0.00386 0.01391 -0.00927 0.01336 0.00806 4 2PY -0.05648 -0.05465 -0.04650 -0.02001 -0.10488 5 2PZ -0.04542 -0.00488 -0.05346 -0.00185 -0.08815 6 3S 0.05857 -0.11829 -0.07171 0.02407 -0.06759 7 3PX 0.00099 0.00360 -0.00480 0.00369 0.00190 8 3PY -0.01654 -0.00379 -0.00594 -0.00587 -0.02245 9 3PZ -0.00517 -0.00174 -0.01234 0.00405 -0.02586 10 4XX -0.00420 0.00843 0.00329 -0.00096 0.00282 11 4YY -0.00413 -0.00387 -0.00258 -0.00140 -0.00278 12 4ZZ 0.00746 0.00197 0.00424 0.00064 0.00581 13 4XY -0.00032 0.00021 -0.00061 -0.00114 -0.00009 14 4XZ -0.00101 -0.00133 0.00127 -0.00219 -0.00038 15 4YZ 0.00405 0.00222 0.00223 -0.00041 0.00526 16 2 C 1S -0.12088 -0.00038 -0.04860 -0.00600 -0.08499 17 2S 0.23315 0.00084 0.09682 0.01138 0.17330 18 2PX 0.00389 0.06960 -0.03973 0.10981 0.00140 19 2PY -0.00052 -0.00642 0.00417 -0.00088 -0.08200 20 2PZ -0.00623 -0.05271 -0.03650 0.03351 0.02393 21 3S 0.19577 -0.00224 0.09331 0.01277 0.17400 22 3PX 0.00613 0.01190 -0.00351 0.03115 -0.00306 23 3PY 0.00111 -0.00569 0.00376 0.00168 -0.02633 24 3PZ -0.00414 -0.00832 -0.00934 0.01491 0.00594 25 4XX -0.00211 0.00481 -0.00485 -0.00024 -0.00474 26 4YY -0.00116 -0.00076 0.00178 0.00011 0.00329 27 4ZZ -0.00154 -0.00390 -0.00327 -0.00056 -0.00712 28 4XY 0.00048 0.00539 -0.00342 0.00360 0.00164 29 4XZ -0.00033 -0.00490 0.00287 -0.00831 -0.00070 30 4YZ -0.00030 -0.00504 -0.00342 0.00120 0.00055 31 3 C 1S 0.12088 -0.00038 -0.04860 0.00601 -0.08499 32 2S -0.23315 0.00084 0.09682 -0.01139 0.17330 33 2PX -0.00389 0.06960 -0.03973 -0.10981 0.00140 34 2PY -0.00052 0.00643 -0.00417 -0.00088 0.08200 35 2PZ 0.00623 -0.05271 -0.03649 -0.03351 0.02392 36 3S -0.19577 -0.00224 0.09331 -0.01277 0.17399 37 3PX -0.00613 0.01190 -0.00351 -0.03115 -0.00306 38 3PY 0.00111 0.00569 -0.00376 0.00168 0.02633 39 3PZ 0.00414 -0.00832 -0.00933 -0.01491 0.00594 40 4XX 0.00211 0.00481 -0.00485 0.00024 -0.00474 41 4YY 0.00116 -0.00076 0.00178 -0.00011 0.00329 42 4ZZ 0.00154 -0.00390 -0.00327 0.00056 -0.00712 43 4XY 0.00048 -0.00539 0.00342 0.00360 -0.00164 44 4XZ 0.00033 -0.00490 0.00287 0.00831 -0.00070 45 4YZ -0.00030 0.00504 0.00342 0.00120 -0.00055 46 4 C 1S 0.04535 0.08055 0.03951 0.01496 0.03816 47 2S -0.08802 -0.15594 -0.07759 -0.02980 -0.07690 48 2PX -0.00386 0.01391 -0.00927 -0.01336 0.00806 49 2PY -0.05649 0.05465 0.04651 -0.02001 0.10487 50 2PZ 0.04542 -0.00487 -0.05345 0.00185 -0.08814 51 3S -0.05856 -0.11829 -0.07171 -0.02407 -0.06760 52 3PX -0.00099 0.00360 -0.00480 -0.00369 0.00190 53 3PY -0.01655 0.00379 0.00594 -0.00587 0.02245 54 3PZ 0.00517 -0.00174 -0.01234 -0.00405 -0.02586 55 4XX 0.00420 0.00843 0.00329 0.00096 0.00282 56 4YY 0.00413 -0.00387 -0.00258 0.00140 -0.00278 57 4ZZ -0.00746 0.00197 0.00424 -0.00064 0.00580 58 4XY -0.00032 -0.00021 0.00061 -0.00114 0.00009 59 4XZ 0.00101 -0.00133 0.00127 0.00219 -0.00038 60 4YZ 0.00405 -0.00222 -0.00223 -0.00041 -0.00526 61 5 C 1S -0.04864 0.03868 -0.03149 0.08934 0.05142 62 2S 0.09471 -0.07645 0.06085 -0.18699 -0.10594 63 2PX 0.05614 0.01662 0.13348 0.01573 0.00484 64 2PY -0.04787 -0.01409 0.05438 0.09515 -0.13481 65 2PZ 0.02025 -0.01203 -0.00565 0.01753 0.09577 66 3S 0.08719 -0.06301 0.07013 -0.17684 -0.10519 67 3PX 0.01502 0.00453 0.03601 -0.00201 -0.00585 68 3PY -0.00587 -0.00501 0.01384 0.02256 -0.04484 69 3PZ 0.00556 -0.00546 0.00307 0.01293 0.02821 70 4XX 0.00054 0.00353 -0.01024 0.00136 0.01100 71 4YY -0.00555 -0.00101 0.00281 0.01019 -0.00446 72 4ZZ 0.00203 0.00015 0.00199 -0.00217 0.00115 73 4XY -0.00431 -0.00088 -0.00616 -0.00294 0.00179 74 4XZ 0.00547 -0.00001 0.00777 0.00115 0.00173 75 4YZ -0.00122 -0.00051 0.00209 -0.00241 -0.00515 76 6 H 1S 0.03262 -0.01767 0.02283 -0.08945 -0.05931 77 2S 0.00776 -0.00313 0.00690 -0.03107 -0.02786 78 7 C 1S 0.04865 0.03868 -0.03149 -0.08934 0.05142 79 2S -0.09472 -0.07645 0.06085 0.18699 -0.10593 80 2PX -0.05614 0.01662 0.13348 -0.01573 0.00484 81 2PY -0.04787 0.01409 -0.05438 0.09515 0.13481 82 2PZ -0.02025 -0.01203 -0.00565 -0.01753 0.09577 83 3S -0.08720 -0.06301 0.07013 0.17684 -0.10518 84 3PX -0.01502 0.00453 0.03601 0.00201 -0.00584 85 3PY -0.00587 0.00501 -0.01384 0.02256 0.04485 86 3PZ -0.00556 -0.00546 0.00307 -0.01293 0.02820 87 4XX -0.00054 0.00353 -0.01024 -0.00136 0.01100 88 4YY 0.00555 -0.00101 0.00281 -0.01019 -0.00446 89 4ZZ -0.00203 0.00015 0.00200 0.00217 0.00115 90 4XY -0.00431 0.00088 0.00616 -0.00294 -0.00179 91 4XZ -0.00547 -0.00001 0.00777 -0.00115 0.00173 92 4YZ -0.00122 0.00051 -0.00209 -0.00242 0.00515 93 8 H 1S -0.03262 -0.01767 0.02283 0.08945 -0.05930 94 2S -0.00776 -0.00313 0.00690 0.03107 -0.02785 95 9 H 1S -0.07668 0.00131 0.03361 -0.00466 0.10461 96 2S -0.01724 -0.00098 0.01086 -0.00271 0.04856 97 10 H 1S 0.07668 0.00131 0.03361 0.00466 0.10461 98 2S 0.01724 -0.00098 0.01086 0.00271 0.04856 99 11 C 1S 0.05958 -0.11919 0.04289 0.07226 0.02484 100 2S -0.11452 0.22700 -0.08426 -0.14358 -0.05057 101 2PX 0.03934 0.01327 -0.06278 -0.01723 -0.05002 102 2PY -0.05534 -0.04280 0.02972 -0.07178 0.05717 103 2PZ -0.01872 -0.01177 0.00786 -0.00879 0.04618 104 3S -0.09213 0.20349 -0.08822 -0.14918 -0.04705 105 3PX 0.00570 -0.00120 -0.01846 -0.00598 -0.01378 106 3PY -0.01282 -0.00801 0.00653 -0.02678 0.02038 107 3PZ -0.00065 -0.00442 -0.00143 0.00009 0.01465 108 4XX -0.00498 -0.00386 0.00498 -0.00045 0.00416 109 4YY 0.00719 0.00351 -0.00226 0.00825 -0.00142 110 4ZZ -0.00148 -0.00195 -0.00109 -0.00365 -0.00038 111 4XY 0.00274 0.00182 -0.00161 -0.00234 -0.00362 112 4XZ 0.00266 0.00239 -0.00285 -0.00107 -0.00438 113 4YZ -0.00131 -0.00084 0.00062 -0.00017 0.00190 114 12 H 1S -0.03802 0.07429 -0.03120 -0.06154 -0.03252 115 2S -0.00792 0.01602 -0.01158 -0.01997 -0.01878 116 13 H 1S -0.03715 0.07164 -0.04627 -0.07396 -0.01850 117 2S -0.00777 0.01807 -0.01692 -0.02850 -0.00947 118 14 C 1S -0.05958 -0.11919 0.04289 -0.07226 0.02485 119 2S 0.11452 0.22700 -0.08426 0.14358 -0.05058 120 2PX -0.03934 0.01327 -0.06278 0.01723 -0.05002 121 2PY -0.05535 0.04280 -0.02972 -0.07178 -0.05717 122 2PZ 0.01872 -0.01177 0.00786 0.00879 0.04618 123 3S 0.09212 0.20349 -0.08822 0.14918 -0.04706 124 3PX -0.00570 -0.00120 -0.01846 0.00598 -0.01378 125 3PY -0.01282 0.00801 -0.00653 -0.02678 -0.02038 126 3PZ 0.00065 -0.00442 -0.00143 -0.00009 0.01465 127 4XX 0.00498 -0.00386 0.00498 0.00045 0.00416 128 4YY -0.00719 0.00351 -0.00226 -0.00825 -0.00142 129 4ZZ 0.00148 -0.00195 -0.00109 0.00365 -0.00038 130 4XY 0.00274 -0.00182 0.00161 -0.00234 0.00363 131 4XZ -0.00266 0.00239 -0.00285 0.00107 -0.00438 132 4YZ -0.00131 0.00084 -0.00062 -0.00017 -0.00190 133 15 H 1S 0.03802 0.07429 -0.03120 0.06154 -0.03252 134 2S 0.00792 0.01602 -0.01158 0.01997 -0.01878 135 16 H 1S 0.03715 0.07164 -0.04627 0.07396 -0.01850 136 2S 0.00777 0.01807 -0.01692 0.02850 -0.00947 137 17 O 1S 0.02470 -0.00587 0.05297 -0.02651 -0.03986 138 2S -0.05582 0.01209 -0.12054 0.06208 0.09227 139 2PX 0.04004 -0.05820 -0.09849 -0.16413 0.02204 140 2PY -0.01930 0.01888 0.06013 0.05075 -0.07239 141 2PZ -0.01357 0.02592 0.07654 0.09331 0.01378 142 3S -0.06975 0.02186 -0.16813 0.08070 0.12793 143 3PX 0.01586 -0.02418 -0.04485 -0.07655 0.00580 144 3PY -0.00840 0.01054 0.02877 0.02004 -0.03817 145 3PZ -0.00627 0.01089 0.03426 0.04238 0.01071 146 4XX 0.00342 -0.00345 -0.00001 -0.00780 0.00097 147 4YY -0.00071 0.00232 0.00751 0.00304 -0.00625 148 4ZZ 0.00068 -0.00045 0.00243 0.00031 -0.00048 149 4XY 0.00152 -0.00439 -0.00524 -0.00588 -0.00263 150 4XZ 0.00000 0.00011 0.00022 0.00225 0.00216 151 4YZ -0.00101 0.00249 0.00561 0.00404 0.00129 152 18 O 1S -0.02470 -0.00587 0.05297 0.02651 -0.03986 153 2S 0.05582 0.01209 -0.12054 -0.06208 0.09227 154 2PX -0.04004 -0.05820 -0.09850 0.16413 0.02204 155 2PY -0.01930 -0.01888 -0.06014 0.05076 0.07239 156 2PZ 0.01357 0.02592 0.07654 -0.09331 0.01378 157 3S 0.06975 0.02186 -0.16813 -0.08070 0.12793 158 3PX -0.01587 -0.02418 -0.04486 0.07655 0.00580 159 3PY -0.00840 -0.01054 -0.02877 0.02004 0.03817 160 3PZ 0.00627 0.01089 0.03426 -0.04237 0.01071 161 4XX -0.00342 -0.00345 -0.00001 0.00780 0.00097 162 4YY 0.00071 0.00232 0.00751 -0.00304 -0.00625 163 4ZZ -0.00068 -0.00045 0.00243 -0.00031 -0.00048 164 4XY 0.00152 0.00439 0.00524 -0.00588 0.00263 165 4XZ 0.00000 0.00011 0.00022 -0.00225 0.00216 166 4YZ -0.00101 -0.00249 -0.00561 0.00404 -0.00129 167 19 C 1S 0.00000 -0.04559 -0.12214 0.00000 0.04490 168 2S 0.00000 0.09454 0.25893 0.00000 -0.09479 169 2PX 0.00000 -0.00942 -0.07130 0.00000 0.02589 170 2PY 0.05359 0.00000 0.00000 -0.17163 0.00000 171 2PZ 0.00000 -0.00740 0.05837 0.00000 -0.01113 172 3S 0.00000 0.06788 0.23550 0.00000 -0.09467 173 3PX 0.00000 -0.00546 -0.02579 0.00000 0.00788 174 3PY 0.00730 0.00000 0.00000 -0.04218 0.00000 175 3PZ 0.00000 0.00220 0.02678 0.00000 -0.00592 176 4XX 0.00000 -0.00285 -0.00040 0.00000 -0.00241 177 4YY 0.00000 0.00114 -0.00937 0.00000 0.00838 178 4ZZ 0.00000 -0.00152 0.00033 0.00000 -0.00256 179 4XY 0.00457 0.00000 0.00000 -0.01066 0.00000 180 4XZ 0.00000 0.00068 0.00702 0.00000 -0.00019 181 4YZ -0.00539 0.00000 0.00000 0.01218 0.00000 182 20 H 1S 0.00000 0.03252 0.11393 0.00000 -0.04640 183 2S 0.00000 0.00777 0.03723 0.00000 -0.01719 184 21 H 1S 0.00000 0.02433 0.11017 0.00000 -0.04131 185 2S 0.00000 0.00336 0.03091 0.00000 -0.01361 186 22 H 1S -0.02729 -0.04382 -0.03673 -0.01562 -0.03723 187 2S -0.00556 -0.00929 -0.01280 -0.00572 -0.01438 188 23 H 1S 0.02729 -0.04382 -0.03673 0.01562 -0.03722 189 2S 0.00556 -0.00929 -0.01280 0.00572 -0.01438 21 22 23 24 25 O O O O O Eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 1 1 C 1S -0.08631 0.01813 -0.06264 -0.00048 0.00472 2 2S 0.17556 -0.03761 0.12876 -0.00359 -0.00966 3 2PX -0.00476 -0.00328 0.00229 -0.05999 0.01841 4 2PY -0.11845 0.05299 -0.08794 -0.05410 -0.13770 5 2PZ -0.00770 -0.13853 0.07832 0.09767 0.04557 6 3S 0.14855 -0.04798 0.12541 0.02082 0.00477 7 3PX -0.00305 -0.00466 0.00347 -0.03065 0.01082 8 3PY -0.04449 0.01840 -0.03864 -0.01336 -0.03887 9 3PZ 0.00954 -0.04146 0.03504 0.02248 0.00986 10 4XX -0.00713 0.00202 -0.00444 0.00077 0.00077 11 4YY -0.00662 -0.00319 -0.00527 0.00023 -0.00015 12 4ZZ 0.00676 -0.00029 0.00183 0.00093 0.00413 13 4XY 0.00054 -0.00037 0.00010 -0.00139 -0.00011 14 4XZ -0.00037 0.00143 -0.00153 0.00373 -0.00137 15 4YZ -0.00249 -0.00111 -0.01079 0.00025 0.00185 16 2 C 1S -0.02986 0.00550 0.05750 0.01144 -0.01566 17 2S 0.06250 -0.01371 -0.12264 -0.01637 0.03684 18 2PX -0.04759 -0.01205 0.04365 -0.08311 0.05351 19 2PY -0.00457 0.13817 0.04592 -0.07400 -0.11277 20 2PZ 0.13669 0.03510 0.08437 -0.02328 0.06426 21 3S 0.06619 -0.00524 -0.12700 -0.06073 0.03068 22 3PX -0.01389 0.00480 0.01467 -0.02075 0.03557 23 3PY -0.00286 0.06953 0.03365 -0.05404 -0.06525 24 3PZ 0.04209 0.01064 0.03578 -0.00116 0.02236 25 4XX -0.00895 0.00118 0.00500 0.00400 -0.00088 26 4YY 0.00192 -0.00044 -0.00616 -0.00007 0.00345 27 4ZZ 0.00484 -0.00394 0.00799 0.00067 -0.00093 28 4XY -0.00155 -0.00179 0.00102 -0.00369 -0.00104 29 4XZ 0.00115 -0.00148 -0.00280 -0.00080 -0.00113 30 4YZ 0.00481 0.00152 0.00298 -0.00232 -0.00139 31 3 C 1S 0.02987 0.00550 -0.05750 0.01144 -0.01566 32 2S -0.06252 -0.01371 0.12264 -0.01637 0.03684 33 2PX 0.04759 -0.01205 -0.04366 -0.08311 0.05351 34 2PY -0.00457 -0.13817 0.04592 0.07400 0.11277 35 2PZ -0.13670 0.03509 -0.08437 -0.02327 0.06426 36 3S -0.06621 -0.00523 0.12700 -0.06073 0.03068 37 3PX 0.01389 0.00480 -0.01467 -0.02076 0.03557 38 3PY -0.00286 -0.06953 0.03365 0.05404 0.06525 39 3PZ -0.04209 0.01064 -0.03578 -0.00116 0.02237 40 4XX 0.00895 0.00118 -0.00500 0.00400 -0.00088 41 4YY -0.00192 -0.00044 0.00616 -0.00007 0.00345 42 4ZZ -0.00483 -0.00394 -0.00799 0.00067 -0.00093 43 4XY -0.00155 0.00179 0.00102 0.00369 0.00104 44 4XZ -0.00115 -0.00148 0.00280 -0.00080 -0.00113 45 4YZ 0.00481 -0.00151 0.00298 0.00232 0.00139 46 4 C 1S 0.08631 0.01813 0.06264 -0.00048 0.00472 47 2S -0.17556 -0.03762 -0.12876 -0.00359 -0.00966 48 2PX 0.00476 -0.00328 -0.00229 -0.05999 0.01841 49 2PY -0.11846 -0.05299 -0.08794 0.05409 0.13770 50 2PZ 0.00770 -0.13854 -0.07832 0.09767 0.04558 51 3S -0.14854 -0.04798 -0.12541 0.02082 0.00477 52 3PX 0.00305 -0.00466 -0.00347 -0.03065 0.01082 53 3PY -0.04449 -0.01840 -0.03864 0.01336 0.03887 54 3PZ -0.00954 -0.04146 -0.03504 0.02248 0.00986 55 4XX 0.00713 0.00202 0.00444 0.00077 0.00077 56 4YY 0.00662 -0.00319 0.00527 0.00023 -0.00015 57 4ZZ -0.00676 -0.00029 -0.00183 0.00093 0.00413 58 4XY 0.00054 0.00037 0.00010 0.00139 0.00011 59 4XZ 0.00037 0.00143 0.00153 0.00373 -0.00137 60 4YZ -0.00249 0.00111 -0.01079 -0.00025 -0.00185 61 5 C 1S 0.03148 0.00839 -0.00575 -0.01116 -0.00721 62 2S -0.06760 -0.01905 0.01342 0.02154 0.01405 63 2PX 0.00837 -0.01105 -0.14199 -0.01256 -0.07745 64 2PY 0.03332 0.12212 -0.00253 -0.02504 0.13782 65 2PZ 0.04609 0.15898 -0.02620 0.10714 -0.01554 66 3S -0.05461 -0.02207 0.00771 0.04422 0.02314 67 3PX -0.01286 -0.00597 -0.04460 0.01287 -0.02827 68 3PY 0.01167 0.04433 -0.00329 -0.01001 0.05647 69 3PZ 0.02084 0.06789 -0.01225 0.05826 -0.00003 70 4XX -0.00074 0.00262 0.00414 -0.00277 -0.00020 71 4YY 0.00398 -0.00023 -0.00269 -0.00005 0.00360 72 4ZZ 0.00114 -0.00551 -0.00243 0.00066 -0.00353 73 4XY -0.00123 -0.00023 0.01170 -0.00056 -0.01148 74 4XZ 0.00234 -0.00146 -0.00707 -0.00577 -0.00217 75 4YZ -0.00379 0.00176 0.00148 -0.00192 0.00129 76 6 H 1S -0.05033 -0.10485 0.01101 -0.03480 -0.01670 77 2S -0.02346 -0.06304 0.00738 -0.01859 -0.01507 78 7 C 1S -0.03148 0.00839 0.00575 -0.01116 -0.00721 79 2S 0.06761 -0.01905 -0.01342 0.02154 0.01405 80 2PX -0.00837 -0.01105 0.14199 -0.01256 -0.07745 81 2PY 0.03331 -0.12212 -0.00253 0.02504 -0.13782 82 2PZ -0.04609 0.15898 0.02620 0.10714 -0.01553 83 3S 0.05462 -0.02207 -0.00771 0.04422 0.02314 84 3PX 0.01286 -0.00597 0.04461 0.01287 -0.02827 85 3PY 0.01167 -0.04433 -0.00329 0.01001 -0.05647 86 3PZ -0.02085 0.06789 0.01225 0.05826 -0.00003 87 4XX 0.00074 0.00262 -0.00414 -0.00277 -0.00020 88 4YY -0.00398 -0.00023 0.00269 -0.00005 0.00360 89 4ZZ -0.00114 -0.00551 0.00243 0.00066 -0.00353 90 4XY -0.00123 0.00023 0.01170 0.00056 0.01148 91 4XZ -0.00234 -0.00146 0.00707 -0.00577 -0.00217 92 4YZ -0.00379 -0.00176 0.00148 0.00192 -0.00129 93 8 H 1S 0.05033 -0.10485 -0.01100 -0.03480 -0.01671 94 2S 0.02346 -0.06304 -0.00738 -0.01859 -0.01507 95 9 H 1S -0.02822 -0.07415 0.07640 0.02992 0.07676 96 2S -0.01113 -0.03788 0.03414 0.01317 0.03824 97 10 H 1S 0.02821 -0.07415 -0.07640 0.02992 0.07676 98 2S 0.01113 -0.03788 -0.03414 0.01317 0.03824 99 11 C 1S -0.07810 -0.00212 0.04027 -0.00899 0.00243 100 2S 0.15748 0.00600 -0.08297 0.01888 -0.00366 101 2PX 0.02028 -0.01464 -0.08873 0.07364 0.06536 102 2PY 0.07796 -0.06291 -0.03828 0.02193 0.07578 103 2PZ -0.03454 0.04498 0.01112 -0.09055 0.06738 104 3S 0.16080 -0.00474 -0.09328 0.02709 -0.01056 105 3PX 0.00830 0.00246 -0.03679 0.02602 0.02827 106 3PY 0.03000 -0.02259 -0.01964 0.00895 0.02748 107 3PZ -0.01453 0.01430 0.00433 -0.03751 0.02595 108 4XX 0.00061 0.00016 0.00299 -0.00147 0.00240 109 4YY -0.00905 0.00043 0.00525 0.00108 -0.00035 110 4ZZ 0.00298 -0.00261 -0.00458 0.00331 0.00095 111 4XY 0.00275 0.00312 -0.00723 -0.00094 -0.00154 112 4XZ 0.00421 -0.00187 -0.00425 0.00346 0.00216 113 4YZ -0.00320 -0.00108 0.00122 -0.00015 0.00233 114 12 H 1S 0.08989 -0.03397 -0.05210 0.05965 -0.02035 115 2S 0.03788 -0.02633 -0.02777 0.03758 -0.01439 116 13 H 1S 0.07287 -0.00470 -0.07860 0.02032 0.06066 117 2S 0.02862 -0.00692 -0.04556 0.01414 0.04416 118 14 C 1S 0.07810 -0.00212 -0.04027 -0.00899 0.00243 119 2S -0.15748 0.00600 0.08297 0.01888 -0.00366 120 2PX -0.02027 -0.01464 0.08873 0.07364 0.06536 121 2PY 0.07796 0.06291 -0.03828 -0.02193 -0.07578 122 2PZ 0.03454 0.04498 -0.01113 -0.09055 0.06737 123 3S -0.16080 -0.00474 0.09328 0.02709 -0.01056 124 3PX -0.00829 0.00246 0.03679 0.02602 0.02827 125 3PY 0.03000 0.02259 -0.01964 -0.00894 -0.02748 126 3PZ 0.01453 0.01430 -0.00433 -0.03751 0.02595 127 4XX -0.00061 0.00016 -0.00299 -0.00147 0.00240 128 4YY 0.00905 0.00043 -0.00525 0.00108 -0.00035 129 4ZZ -0.00298 -0.00261 0.00458 0.00331 0.00095 130 4XY 0.00275 -0.00312 -0.00723 0.00094 0.00154 131 4XZ -0.00421 -0.00187 0.00425 0.00346 0.00216 132 4YZ -0.00319 0.00108 0.00122 0.00015 -0.00233 133 15 H 1S -0.08989 -0.03397 0.05210 0.05965 -0.02035 134 2S -0.03788 -0.02633 0.02777 0.03758 -0.01439 135 16 H 1S -0.07287 -0.00469 0.07860 0.02032 0.06066 136 2S -0.02862 -0.00692 0.04556 0.01414 0.04416 137 17 O 1S -0.00375 0.01036 -0.00351 0.01727 0.03984 138 2S 0.01091 -0.02095 0.00717 -0.03894 -0.08801 139 2PX -0.04484 0.05171 0.15331 0.14586 -0.00393 140 2PY 0.01479 0.09121 -0.04240 -0.01398 0.21848 141 2PZ 0.04553 0.06882 -0.12206 0.12429 -0.02877 142 3S 0.00216 -0.04106 0.01912 -0.06473 -0.15133 143 3PX -0.02466 0.02844 0.07557 0.07978 0.00229 144 3PY 0.00406 0.05032 -0.01794 -0.00670 0.12906 145 3PZ 0.02463 0.03589 -0.06128 0.07401 -0.02047 146 4XX -0.00151 -0.00261 0.00224 0.00288 -0.00637 147 4YY 0.00151 0.00718 -0.00239 -0.00189 0.01770 148 4ZZ 0.00069 -0.00295 -0.00088 0.00258 -0.00398 149 4XY -0.00179 0.00877 0.00545 0.00789 0.00744 150 4XZ 0.00228 0.00514 -0.00172 0.00316 0.00161 151 4YZ 0.00180 0.00293 -0.00475 0.00904 -0.00364 152 18 O 1S 0.00375 0.01036 0.00351 0.01727 0.03984 153 2S -0.01092 -0.02095 -0.00717 -0.03894 -0.08801 154 2PX 0.04484 0.05171 -0.15331 0.14585 -0.00392 155 2PY 0.01479 -0.09121 -0.04240 0.01398 -0.21848 156 2PZ -0.04553 0.06882 0.12206 0.12430 -0.02877 157 3S -0.00217 -0.04106 -0.01912 -0.06473 -0.15133 158 3PX 0.02466 0.02844 -0.07557 0.07978 0.00229 159 3PY 0.00406 -0.05032 -0.01795 0.00670 -0.12906 160 3PZ -0.02463 0.03589 0.06127 0.07401 -0.02047 161 4XX 0.00151 -0.00261 -0.00224 0.00288 -0.00637 162 4YY -0.00151 0.00718 0.00239 -0.00189 0.01770 163 4ZZ -0.00069 -0.00295 0.00088 0.00258 -0.00398 164 4XY -0.00179 -0.00877 0.00545 -0.00789 -0.00744 165 4XZ -0.00228 0.00514 0.00172 0.00316 0.00161 166 4YZ 0.00180 -0.00293 -0.00475 -0.00904 0.00364 167 19 C 1S 0.00000 0.01609 0.00000 -0.01779 -0.01092 168 2S 0.00001 -0.03426 0.00000 0.03636 0.02728 169 2PX 0.00000 0.15908 0.00000 0.11960 0.12668 170 2PY -0.05331 0.00000 0.16507 0.00000 0.00000 171 2PZ 0.00000 -0.00032 -0.00001 0.26013 -0.14402 172 3S 0.00001 -0.04217 0.00000 0.04563 0.00797 173 3PX 0.00000 0.05773 0.00000 0.05356 0.04181 174 3PY -0.01360 0.00000 0.05775 0.00000 0.00000 175 3PZ 0.00000 0.00988 0.00000 0.10143 -0.05018 176 4XX 0.00000 0.00131 0.00000 0.00024 0.00324 177 4YY 0.00000 0.00381 0.00000 -0.00773 -0.00193 178 4ZZ 0.00000 -0.00206 0.00000 0.00664 -0.00161 179 4XY -0.00376 0.00000 0.00737 0.00000 0.00000 180 4XZ 0.00000 -0.00733 0.00000 0.00244 -0.01221 181 4YZ 0.00269 0.00000 -0.00759 0.00000 0.00000 182 20 H 1S 0.00000 -0.08698 0.00000 -0.07172 -0.03369 183 2S 0.00000 -0.04947 0.00000 -0.04629 -0.03053 184 21 H 1S 0.00000 -0.00895 0.00000 0.15278 -0.05630 185 2S 0.00000 -0.01358 0.00000 0.09483 -0.04492 186 22 H 1S -0.09867 -0.08767 -0.12221 0.05948 0.05707 187 2S -0.04082 -0.05364 -0.07115 0.04548 0.04476 188 23 H 1S 0.09867 -0.08766 0.12221 0.05948 0.05707 189 2S 0.04083 -0.05363 0.07115 0.04548 0.04476 26 27 28 29 30 O O O O O Eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 1 1 C 1S 0.00422 0.03343 0.00418 -0.01879 -0.01535 2 2S -0.01094 -0.06672 -0.01154 0.04021 0.02774 3 2PX 0.03366 0.01001 0.06799 0.00861 -0.01910 4 2PY -0.00273 0.04599 0.00896 0.24434 0.00186 5 2PZ -0.08949 -0.09959 0.07149 -0.14315 -0.07092 6 3S -0.00302 -0.10994 -0.00777 0.05634 0.10404 7 3PX 0.01581 0.00075 0.03107 0.00092 -0.01544 8 3PY -0.00067 0.01464 0.00582 0.06979 0.04317 9 3PZ -0.03357 -0.01303 0.02630 -0.05978 -0.03415 10 4XX 0.00178 0.00345 0.00151 -0.00170 -0.00067 11 4YY -0.00134 0.00267 -0.00058 0.00565 -0.00807 12 4ZZ -0.00183 -0.00300 -0.00016 -0.01194 0.00478 13 4XY 0.00082 -0.00108 0.00191 -0.00089 0.00159 14 4XZ -0.00178 0.00029 -0.00533 0.00080 0.00252 15 4YZ 0.00093 0.01137 -0.00073 0.00397 0.00168 16 2 C 1S 0.00809 -0.02627 -0.00076 -0.00204 -0.00399 17 2S -0.01577 0.05247 0.00270 0.00550 0.01641 18 2PX 0.02321 0.02664 0.14829 0.02670 -0.09755 19 2PY 0.00379 -0.06697 0.01677 -0.07569 0.25752 20 2PZ 0.09218 0.06889 -0.06525 0.02548 -0.02042 21 3S -0.02457 0.09836 -0.01054 -0.00441 0.00026 22 3PX 0.00874 0.00510 0.04956 0.02042 -0.05338 23 3PY 0.00073 -0.01142 0.00053 -0.04091 0.07302 24 3PZ 0.03402 0.04129 -0.01927 -0.01936 -0.00163 25 4XX 0.00423 0.00078 -0.00004 -0.00260 0.00852 26 4YY -0.00054 0.00645 -0.00082 0.00511 -0.01491 27 4ZZ -0.00194 -0.00988 -0.00001 0.00025 0.00496 28 4XY 0.00193 0.00057 0.00743 -0.00186 -0.00358 29 4XZ 0.00371 -0.00260 -0.00008 -0.00206 0.00056 30 4YZ 0.00494 0.00216 -0.00282 0.01012 0.00015 31 3 C 1S 0.00809 0.02627 -0.00076 -0.00203 0.00399 32 2S -0.01577 -0.05247 0.00270 0.00549 -0.01641 33 2PX 0.02321 -0.02664 0.14829 0.02669 0.09755 34 2PY -0.00379 -0.06696 -0.01677 0.07568 0.25753 35 2PZ 0.09218 -0.06888 -0.06526 0.02548 0.02044 36 3S -0.02456 -0.09837 -0.01055 -0.00441 -0.00026 37 3PX 0.00874 -0.00510 0.04956 0.02042 0.05339 38 3PY -0.00073 -0.01141 -0.00053 0.04090 0.07302 39 3PZ 0.03402 -0.04128 -0.01927 -0.01936 0.00163 40 4XX 0.00423 -0.00078 -0.00004 -0.00260 -0.00852 41 4YY -0.00054 -0.00645 -0.00082 0.00511 0.01491 42 4ZZ -0.00194 0.00988 -0.00001 0.00025 -0.00496 43 4XY -0.00193 0.00057 -0.00743 0.00186 -0.00358 44 4XZ 0.00371 0.00260 -0.00008 -0.00206 -0.00056 45 4YZ -0.00494 0.00216 0.00282 -0.01012 0.00015 46 4 C 1S 0.00422 -0.03343 0.00418 -0.01879 0.01535 47 2S -0.01095 0.06672 -0.01153 0.04021 -0.02774 48 2PX 0.03366 -0.01002 0.06799 0.00861 0.01910 49 2PY 0.00273 0.04600 -0.00896 -0.24433 0.00185 50 2PZ -0.08950 0.09959 0.07150 -0.14316 0.07091 51 3S -0.00303 0.10994 -0.00776 0.05635 -0.10404 52 3PX 0.01581 -0.00075 0.03107 0.00092 0.01544 53 3PY 0.00067 0.01464 -0.00582 -0.06979 0.04317 54 3PZ -0.03357 0.01303 0.02630 -0.05978 0.03415 55 4XX 0.00178 -0.00345 0.00151 -0.00170 0.00067 56 4YY -0.00134 -0.00267 -0.00058 0.00565 0.00807 57 4ZZ -0.00183 0.00300 -0.00016 -0.01194 -0.00478 58 4XY -0.00082 -0.00108 -0.00191 0.00089 0.00159 59 4XZ -0.00178 -0.00029 -0.00533 0.00080 -0.00252 60 4YZ -0.00093 0.01137 0.00073 -0.00397 0.00168 61 5 C 1S -0.01821 0.03727 0.01272 0.01078 -0.02536 62 2S 0.03993 -0.07781 -0.02717 -0.02577 0.05351 63 2PX -0.09123 -0.13108 0.02411 -0.05257 0.07137 64 2PY -0.03183 0.03394 -0.01708 -0.05106 0.00780 65 2PZ -0.04621 0.16988 -0.13939 -0.09361 0.17299 66 3S 0.05254 -0.11302 -0.03996 -0.03826 0.10331 67 3PX -0.04186 -0.06491 0.02299 -0.03014 0.04803 68 3PY -0.01738 -0.00035 -0.00602 -0.01159 0.04514 69 3PZ -0.01613 0.06518 -0.06706 -0.02611 0.06302 70 4XX -0.00453 0.01152 0.00033 -0.00074 0.00185 71 4YY 0.00073 0.00403 -0.00093 -0.00277 -0.00807 72 4ZZ 0.00326 -0.00976 0.00501 0.00591 0.00076 73 4XY 0.00457 0.00987 -0.00111 -0.00500 -0.00214 74 4XZ -0.00124 -0.00504 -0.00445 -0.00302 0.00072 75 4YZ -0.00081 -0.01364 0.00155 0.00084 -0.00717 76 6 H 1S 0.04059 -0.14904 0.06928 0.05643 -0.07024 77 2S 0.02182 -0.11060 0.05150 0.06308 -0.06728 78 7 C 1S -0.01821 -0.03728 0.01272 0.01077 0.02536 79 2S 0.03993 0.07781 -0.02716 -0.02577 -0.05351 80 2PX -0.09123 0.13108 0.02413 -0.05256 -0.07137 81 2PY 0.03183 0.03394 0.01708 0.05106 0.00780 82 2PZ -0.04621 -0.16987 -0.13940 -0.09360 -0.17300 83 3S 0.05254 0.11303 -0.03996 -0.03825 -0.10332 84 3PX -0.04187 0.06491 0.02300 -0.03013 -0.04803 85 3PY 0.01738 -0.00035 0.00602 0.01159 0.04514 86 3PZ -0.01613 -0.06517 -0.06706 -0.02611 -0.06302 87 4XX -0.00453 -0.01152 0.00033 -0.00074 -0.00185 88 4YY 0.00073 -0.00403 -0.00093 -0.00277 0.00807 89 4ZZ 0.00326 0.00976 0.00501 0.00591 -0.00076 90 4XY -0.00457 0.00987 0.00111 0.00500 -0.00214 91 4XZ -0.00124 0.00504 -0.00445 -0.00302 -0.00072 92 4YZ 0.00081 -0.01364 -0.00155 -0.00084 -0.00717 93 8 H 1S 0.04059 0.14904 0.06929 0.05643 0.07024 94 2S 0.02182 0.11059 0.05151 0.06308 0.06729 95 9 H 1S -0.00814 -0.06812 -0.01168 0.05122 0.16379 96 2S -0.00297 -0.05191 -0.01039 0.03562 0.15586 97 10 H 1S -0.00814 0.06812 -0.01168 0.05123 -0.16378 98 2S -0.00298 0.05191 -0.01038 0.03563 -0.15585 99 11 C 1S -0.00151 -0.00223 -0.00206 0.01198 0.01849 100 2S 0.00353 0.00393 0.00240 -0.02661 -0.03424 101 2PX 0.13096 -0.02257 -0.14049 0.03735 0.02042 102 2PY -0.00743 -0.00475 -0.01245 0.16506 0.00660 103 2PZ 0.18752 -0.06495 0.11667 -0.09896 0.03226 104 3S 0.00343 0.01344 0.02014 -0.04271 -0.09709 105 3PX 0.05870 -0.01773 -0.07162 0.02361 0.00946 106 3PY -0.00280 -0.01461 -0.00391 0.06848 0.02640 107 3PZ 0.08595 -0.03087 0.05877 -0.03605 0.01160 108 4XX 0.00411 -0.00049 0.00222 -0.00183 -0.00300 109 4YY 0.00033 -0.00168 -0.00026 -0.00447 0.00635 110 4ZZ -0.00422 0.00137 -0.00610 0.00983 -0.00195 111 4XY 0.00144 -0.00050 -0.00034 -0.00175 -0.00253 112 4XZ 0.00462 0.00087 -0.00335 -0.00049 0.00130 113 4YZ 0.00192 -0.00507 0.00066 -0.00047 0.00426 114 12 H 1S -0.09596 0.04114 -0.07115 0.08826 -0.03441 115 2S -0.06771 0.03688 -0.05362 0.08824 -0.02274 116 13 H 1S 0.11207 -0.02783 -0.03337 0.01080 0.00344 117 2S 0.07821 -0.01641 -0.02613 0.00431 0.00937 118 14 C 1S -0.00151 0.00223 -0.00206 0.01198 -0.01849 119 2S 0.00353 -0.00393 0.00240 -0.02661 0.03424 120 2PX 0.13096 0.02259 -0.14049 0.03736 -0.02042 121 2PY 0.00742 -0.00475 0.01244 -0.16506 0.00659 122 2PZ 0.18752 0.06496 0.11668 -0.09896 -0.03226 123 3S 0.00343 -0.01344 0.02014 -0.04272 0.09709 124 3PX 0.05870 0.01773 -0.07161 0.02361 -0.00946 125 3PY 0.00279 -0.01461 0.00391 -0.06848 0.02640 126 3PZ 0.08595 0.03088 0.05877 -0.03605 -0.01160 127 4XX 0.00411 0.00049 0.00222 -0.00183 0.00300 128 4YY 0.00033 0.00168 -0.00026 -0.00447 -0.00635 129 4ZZ -0.00422 -0.00137 -0.00610 0.00983 0.00195 130 4XY -0.00144 -0.00050 0.00034 0.00175 -0.00253 131 4XZ 0.00462 -0.00087 -0.00335 -0.00049 -0.00130 132 4YZ -0.00192 -0.00507 -0.00066 0.00047 0.00426 133 15 H 1S -0.09595 -0.04114 -0.07115 0.08826 0.03442 134 2S -0.06770 -0.03689 -0.05363 0.08824 0.02275 135 16 H 1S 0.11207 0.02784 -0.03337 0.01080 -0.00344 136 2S 0.07821 0.01642 -0.02613 0.00431 -0.00937 137 17 O 1S 0.01065 -0.01215 -0.01399 0.01283 0.01231 138 2S -0.02378 0.02889 0.02942 -0.02416 -0.02885 139 2PX 0.10445 0.19633 -0.03370 0.00758 0.08768 140 2PY -0.08511 -0.05387 0.00993 0.07616 0.06040 141 2PZ -0.04059 -0.05038 0.09592 -0.00527 0.13663 142 3S -0.04974 0.04943 0.07035 -0.06456 -0.03823 143 3PX 0.05091 0.10046 -0.01081 0.00356 0.06487 144 3PY -0.04748 -0.02568 0.00630 0.04522 0.03736 145 3PZ -0.01739 -0.01700 0.05599 -0.00438 0.08689 146 4XX 0.00623 0.00271 -0.00900 -0.00289 0.00386 147 4YY -0.00621 -0.00209 -0.00001 0.00673 0.00067 148 4ZZ 0.00459 -0.00342 0.00328 0.00315 -0.00291 149 4XY 0.00184 0.00650 0.00114 0.00122 0.00528 150 4XZ -0.00364 0.00375 -0.00070 -0.00099 0.00500 151 4YZ -0.00016 -0.00199 0.00697 0.00097 0.00532 152 18 O 1S 0.01065 0.01215 -0.01399 0.01283 -0.01231 153 2S -0.02378 -0.02890 0.02942 -0.02416 0.02885 154 2PX 0.10446 -0.19633 -0.03372 0.00758 -0.08768 155 2PY 0.08511 -0.05387 -0.00993 -0.07617 0.06040 156 2PZ -0.04058 0.05037 0.09593 -0.00526 -0.13663 157 3S -0.04974 -0.04944 0.07035 -0.06456 0.03823 158 3PX 0.05091 -0.10046 -0.01082 0.00356 -0.06487 159 3PY 0.04748 -0.02569 -0.00630 -0.04522 0.03736 160 3PZ -0.01739 0.01700 0.05600 -0.00438 -0.08689 161 4XX 0.00623 -0.00271 -0.00900 -0.00289 -0.00386 162 4YY -0.00621 0.00209 -0.00001 0.00673 -0.00067 163 4ZZ 0.00459 0.00342 0.00328 0.00315 0.00291 164 4XY -0.00184 0.00650 -0.00114 -0.00122 0.00528 165 4XZ -0.00364 -0.00375 -0.00070 -0.00099 -0.00500 166 4YZ 0.00016 -0.00199 -0.00697 -0.00097 0.00532 167 19 C 1S -0.02277 0.00000 0.00552 -0.01067 0.00000 168 2S 0.04720 0.00000 -0.01251 0.02576 0.00000 169 2PX -0.12629 -0.00001 0.26390 0.11345 0.00001 170 2PY 0.00000 0.16876 0.00001 0.00000 -0.04071 171 2PZ 0.19385 -0.00001 0.15258 0.02819 0.00000 172 3S 0.06403 0.00000 -0.01071 0.03020 0.00000 173 3PX -0.04720 0.00000 0.10147 0.04454 0.00000 174 3PY 0.00000 0.07353 0.00000 0.00000 -0.00903 175 3PZ 0.07317 0.00000 0.06165 0.01214 0.00000 176 4XX 0.00559 0.00000 -0.01849 -0.00456 0.00000 177 4YY -0.01710 0.00000 0.01183 -0.00109 0.00000 178 4ZZ 0.01039 0.00000 0.00510 0.00438 0.00000 179 4XY 0.00000 0.00331 0.00000 0.00000 -0.00934 180 4XZ 0.00787 0.00000 -0.00512 -0.00443 0.00000 181 4YZ 0.00000 -0.01021 0.00000 0.00000 -0.00451 182 20 H 1S 0.06646 0.00001 -0.18356 -0.05946 0.00000 183 2S 0.04380 0.00001 -0.14393 -0.05349 0.00000 184 21 H 1S 0.12079 0.00000 0.08981 0.03530 0.00000 185 2S 0.07960 0.00000 0.06846 0.01864 0.00000 186 22 H 1S -0.04650 0.10417 0.02510 -0.14148 0.02104 187 2S -0.03223 0.08304 0.02281 -0.12772 0.01642 188 23 H 1S -0.04649 -0.10417 0.02510 -0.14148 -0.02104 189 2S -0.03223 -0.08304 0.02280 -0.12772 -0.01642 31 32 33 34 35 O O O O O Eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 1 1 C 1S 0.00084 -0.00542 -0.00732 0.00115 0.00747 2 2S -0.00343 0.01706 0.01570 -0.00231 -0.01674 3 2PX -0.05094 0.04696 -0.02163 0.04177 -0.01786 4 2PY 0.07941 0.00832 -0.20908 -0.09652 0.00500 5 2PZ 0.04312 -0.13748 -0.16386 -0.02081 0.00021 6 3S -0.00225 0.01801 0.03754 -0.00729 -0.03141 7 3PX -0.02488 0.02919 -0.01359 0.01993 -0.01316 8 3PY 0.02610 0.01772 -0.07809 -0.03341 -0.00312 9 3PZ 0.01769 -0.03175 -0.07458 -0.00724 0.00530 10 4XX 0.00012 0.00104 -0.00170 -0.00001 0.00116 11 4YY 0.00095 -0.00516 -0.00322 -0.00305 0.00191 12 4ZZ -0.00239 0.00244 0.00555 0.00418 -0.00290 13 4XY -0.00108 -0.00339 -0.00066 -0.00002 0.00143 14 4XZ 0.00359 -0.00436 0.00058 -0.00171 0.00284 15 4YZ 0.00006 0.00949 -0.00088 -0.00228 0.00139 16 2 C 1S 0.00539 -0.02077 0.00240 0.00289 0.01813 17 2S -0.01176 0.05021 -0.00296 -0.00410 -0.04182 18 2PX -0.11446 0.13649 -0.07211 0.10996 -0.11339 19 2PY -0.00683 0.16863 0.03210 0.08135 -0.08077 20 2PZ -0.07504 0.07921 0.21205 0.03744 0.04829 21 3S -0.02094 0.06352 -0.01118 -0.02367 -0.05557 22 3PX -0.04335 0.07844 -0.03784 0.05331 -0.03301 23 3PY -0.00240 0.05525 0.00226 0.04205 -0.02960 24 3PZ -0.03191 0.04502 0.09416 0.03764 0.03568 25 4XX 0.00338 0.00169 -0.00867 0.00154 0.00331 26 4YY -0.00032 -0.00780 -0.00204 -0.00649 0.00308 27 4ZZ -0.00240 0.00307 0.01046 0.00353 -0.00383 28 4XY -0.00628 0.00371 -0.00031 -0.00632 -0.00275 29 4XZ 0.00571 0.00083 -0.00014 -0.00461 0.00679 30 4YZ -0.00064 0.00343 0.00309 -0.00049 0.00160 31 3 C 1S 0.00539 0.02077 0.00240 0.00289 -0.01814 32 2S -0.01176 -0.05021 -0.00297 -0.00409 0.04182 33 2PX -0.11446 -0.13649 -0.07213 0.10996 0.11338 34 2PY 0.00683 0.16864 -0.03209 -0.08136 -0.08076 35 2PZ -0.07503 -0.07923 0.21203 0.03743 -0.04830 36 3S -0.02093 -0.06352 -0.01118 -0.02366 0.05557 37 3PX -0.04335 -0.07844 -0.03785 0.05331 0.03300 38 3PY 0.00240 0.05525 -0.00226 -0.04206 -0.02960 39 3PZ -0.03190 -0.04503 0.09415 0.03763 -0.03569 40 4XX 0.00338 -0.00169 -0.00867 0.00154 -0.00331 41 4YY -0.00032 0.00780 -0.00204 -0.00649 -0.00308 42 4ZZ -0.00240 -0.00307 0.01046 0.00353 0.00383 43 4XY 0.00628 0.00371 0.00031 0.00632 -0.00275 44 4XZ 0.00571 -0.00083 -0.00014 -0.00461 -0.00679 45 4YZ 0.00064 0.00343 -0.00309 0.00049 0.00160 46 4 C 1S 0.00084 0.00542 -0.00732 0.00115 -0.00747 47 2S -0.00343 -0.01706 0.01570 -0.00231 0.01674 48 2PX -0.05094 -0.04696 -0.02164 0.04177 0.01785 49 2PY -0.07941 0.00828 0.20909 0.09652 0.00499 50 2PZ 0.04312 0.13750 -0.16383 -0.02081 -0.00020 51 3S -0.00225 -0.01802 0.03754 -0.00729 0.03141 52 3PX -0.02488 -0.02918 -0.01359 0.01993 0.01315 53 3PY -0.02610 0.01770 0.07810 0.03341 -0.00312 54 3PZ 0.01769 0.03177 -0.07457 -0.00724 -0.00529 55 4XX 0.00012 -0.00104 -0.00170 -0.00001 -0.00116 56 4YY 0.00095 0.00516 -0.00322 -0.00305 -0.00191 57 4ZZ -0.00239 -0.00244 0.00555 0.00419 0.00290 58 4XY 0.00108 -0.00339 0.00066 0.00002 0.00143 59 4XZ 0.00359 0.00436 0.00058 -0.00171 -0.00283 60 4YZ -0.00006 0.00949 0.00088 0.00228 0.00138 61 5 C 1S -0.01243 -0.00832 0.00809 -0.00685 -0.03323 62 2S 0.02287 0.00868 -0.02023 0.01510 0.06914 63 2PX 0.20118 -0.01647 0.03102 0.00847 0.01253 64 2PY -0.00485 0.01292 0.00916 0.21582 -0.02946 65 2PZ 0.00533 -0.11226 -0.13718 0.00940 -0.01355 66 3S 0.05030 0.08203 -0.02791 0.03924 0.12703 67 3PX 0.08252 -0.01989 0.01141 0.01149 0.02312 68 3PY -0.00836 0.02382 0.01266 0.08577 -0.00258 69 3PZ 0.01240 -0.03055 -0.06096 0.00453 0.00737 70 4XX -0.01133 0.00273 -0.01058 -0.00432 -0.00998 71 4YY 0.00266 -0.00440 -0.00027 0.00862 -0.00302 72 4ZZ 0.00535 0.00254 0.01297 -0.00596 0.00811 73 4XY -0.00173 0.00284 0.00070 0.00688 -0.00651 74 4XZ 0.00539 0.00389 0.00282 0.00196 -0.00269 75 4YZ 0.00095 0.00914 0.00054 -0.00115 0.00207 76 6 H 1S 0.02304 0.06747 0.08058 -0.05299 0.05785 77 2S 0.01725 0.05759 0.08291 -0.04785 0.03926 78 7 C 1S -0.01243 0.00832 0.00810 -0.00684 0.03323 79 2S 0.02287 -0.00868 -0.02023 0.01509 -0.06914 80 2PX 0.20118 0.01647 0.03103 0.00847 -0.01253 81 2PY 0.00485 0.01292 -0.00915 -0.21582 -0.02945 82 2PZ 0.00534 0.11229 -0.13716 0.00941 0.01356 83 3S 0.05030 -0.08203 -0.02792 0.03922 -0.12703 84 3PX 0.08251 0.01989 0.01141 0.01149 -0.02312 85 3PY 0.00836 0.02382 -0.01266 -0.08577 -0.00257 86 3PZ 0.01241 0.03056 -0.06096 0.00453 -0.00737 87 4XX -0.01133 -0.00273 -0.01058 -0.00432 0.00998 88 4YY 0.00266 0.00440 -0.00027 0.00862 0.00302 89 4ZZ 0.00535 -0.00254 0.01297 -0.00596 -0.00811 90 4XY 0.00173 0.00284 -0.00070 -0.00688 -0.00651 91 4XZ 0.00539 -0.00389 0.00282 0.00196 0.00269 92 4YZ -0.00095 0.00914 -0.00054 0.00115 0.00207 93 8 H 1S 0.02304 -0.06748 0.08057 -0.05300 -0.05785 94 2S 0.01725 -0.05760 0.08290 -0.04786 -0.03926 95 9 H 1S -0.00156 0.08998 -0.01947 -0.06172 -0.03791 96 2S 0.00155 0.09572 -0.01880 -0.04627 -0.04169 97 10 H 1S -0.00156 -0.08998 -0.01949 -0.06172 0.03792 98 2S 0.00155 -0.09572 -0.01881 -0.04627 0.04170 99 11 C 1S 0.00987 0.00261 0.00479 0.01174 -0.00582 100 2S -0.02081 -0.00366 -0.00985 -0.02973 0.00872 101 2PX 0.17346 0.04865 0.07902 -0.02341 -0.23086 102 2PY 0.06673 0.01397 -0.11848 0.28307 -0.00189 103 2PZ 0.09272 -0.20229 -0.10207 -0.03017 -0.12516 104 3S -0.03479 -0.02784 -0.01850 -0.02526 0.04927 105 3PX 0.08074 0.02175 0.03196 -0.01870 -0.11941 106 3PY 0.02801 0.03129 -0.06208 0.13938 -0.01314 107 3PZ 0.03885 -0.09124 -0.04817 -0.01768 -0.05819 108 4XX 0.00993 -0.00642 -0.00641 0.00403 -0.00499 109 4YY -0.00255 0.00293 0.00210 -0.01082 -0.00157 110 4ZZ -0.00411 0.00559 0.00555 0.00959 0.00415 111 4XY 0.00080 0.00017 0.00108 0.00210 -0.01337 112 4XZ 0.01017 0.00276 -0.00139 -0.00188 -0.01105 113 4YZ 0.00077 -0.01197 -0.00001 -0.00073 -0.00905 114 12 H 1S -0.04608 0.12858 0.03944 0.07668 0.08071 115 2S -0.03826 0.11188 0.04700 0.07171 0.07301 116 13 H 1S 0.12670 -0.04034 -0.02628 0.03411 -0.17235 117 2S 0.11593 -0.03538 -0.01980 0.03825 -0.16429 118 14 C 1S 0.00987 -0.00261 0.00479 0.01174 0.00582 119 2S -0.02081 0.00366 -0.00985 -0.02973 -0.00871 120 2PX 0.17346 -0.04865 0.07901 -0.02339 0.23086 121 2PY -0.06673 0.01395 0.11848 -0.28307 -0.00187 122 2PZ 0.09271 0.20231 -0.10203 -0.03016 0.12517 123 3S -0.03479 0.02784 -0.01850 -0.02527 -0.04927 124 3PX 0.08074 -0.02175 0.03196 -0.01869 0.11941 125 3PY -0.02801 0.03128 0.06209 -0.13938 -0.01313 126 3PZ 0.03885 0.09125 -0.04815 -0.01768 0.05819 127 4XX 0.00993 0.00642 -0.00641 0.00403 0.00499 128 4YY -0.00255 -0.00293 0.00209 -0.01082 0.00157 129 4ZZ -0.00411 -0.00559 0.00555 0.00959 -0.00415 130 4XY -0.00080 0.00017 -0.00108 -0.00210 -0.01337 131 4XZ 0.01017 -0.00276 -0.00139 -0.00188 0.01105 132 4YZ -0.00077 -0.01197 0.00001 0.00073 -0.00905 133 15 H 1S -0.04607 -0.12859 0.03942 0.07667 -0.08072 134 2S -0.03826 -0.11189 0.04698 0.07169 -0.07302 135 16 H 1S 0.12670 0.04034 -0.02627 0.03413 0.17235 136 2S 0.11593 0.03538 -0.01979 0.03827 0.16429 137 17 O 1S -0.01994 -0.00313 -0.01061 -0.02923 0.02889 138 2S 0.04555 0.01132 0.02192 0.05705 -0.05988 139 2PX -0.17078 -0.07299 -0.11335 -0.05188 0.02835 140 2PY -0.03878 0.01406 -0.02387 -0.15786 0.16009 141 2PZ 0.13627 -0.11432 0.04844 0.01647 0.13863 142 3S 0.07862 -0.00591 0.04850 0.14556 -0.13304 143 3PX -0.10028 -0.05895 -0.06422 -0.03672 0.02688 144 3PY -0.03696 0.00680 -0.02478 -0.10130 0.10185 145 3PZ 0.08360 -0.07614 0.03115 0.01338 0.09263 146 4XX -0.00196 -0.00232 -0.00571 -0.00248 0.00334 147 4YY -0.00230 0.00247 -0.00233 -0.01199 0.00753 148 4ZZ 0.00029 0.00275 0.00370 -0.00062 0.00202 149 4XY -0.00772 -0.00256 -0.00429 0.00072 0.00354 150 4XZ 0.00347 -0.00430 -0.00048 -0.00093 0.00104 151 4YZ 0.00527 -0.00394 0.00237 -0.00116 0.00532 152 18 O 1S -0.01994 0.00313 -0.01061 -0.02923 -0.02889 153 2S 0.04555 -0.01132 0.02192 0.05706 0.05988 154 2PX -0.17079 0.07300 -0.11335 -0.05189 -0.02835 155 2PY 0.03878 0.01406 0.02387 0.15787 0.16007 156 2PZ 0.13627 0.11432 0.04846 0.01646 -0.13863 157 3S 0.07862 0.00590 0.04850 0.14557 0.13303 158 3PX -0.10028 0.05896 -0.06422 -0.03672 -0.02688 159 3PY 0.03696 0.00679 0.02479 0.10131 0.10184 160 3PZ 0.08360 0.07614 0.03116 0.01338 -0.09263 161 4XX -0.00196 0.00232 -0.00571 -0.00248 -0.00334 162 4YY -0.00230 -0.00247 -0.00233 -0.01199 -0.00752 163 4ZZ 0.00029 -0.00275 0.00370 -0.00062 -0.00202 164 4XY 0.00772 -0.00256 0.00429 -0.00072 0.00354 165 4XZ 0.00347 0.00430 -0.00048 -0.00093 -0.00104 166 4YZ -0.00527 -0.00394 -0.00237 0.00116 0.00532 167 19 C 1S 0.01832 0.00000 0.00735 0.02646 0.00000 168 2S -0.03815 0.00000 -0.01652 -0.06523 0.00000 169 2PX 0.10392 -0.00001 0.12032 -0.07372 0.00000 170 2PY 0.00000 0.00115 0.00000 -0.00001 -0.14509 171 2PZ -0.11682 -0.00001 0.02336 0.09976 0.00000 172 3S -0.04276 0.00000 -0.00955 -0.07552 0.00000 173 3PX 0.04561 0.00000 0.04687 -0.04157 0.00000 174 3PY 0.00000 0.00603 0.00000 0.00000 -0.04474 175 3PZ -0.04549 0.00000 0.00322 0.04356 0.00000 176 4XX -0.01217 0.00000 -0.01406 -0.00343 0.00000 177 4YY 0.02553 0.00000 0.01355 0.00564 0.00000 178 4ZZ -0.01306 0.00000 0.00036 0.00109 0.00000 179 4XY 0.00000 0.00472 0.00000 0.00000 -0.01325 180 4XZ 0.00025 0.00000 -0.00094 0.00522 0.00000 181 4YZ 0.00000 0.00661 0.00000 0.00000 0.00165 182 20 H 1S -0.07203 0.00001 -0.09423 -0.00355 0.00000 183 2S -0.05242 0.00001 -0.08191 0.00651 0.00000 184 21 H 1S -0.09078 0.00000 0.01204 0.02593 0.00000 185 2S -0.06712 0.00000 0.01803 0.03420 0.00000 186 22 H 1S -0.00678 0.07730 0.00202 0.02611 0.01243 187 2S -0.00868 0.07779 0.00625 0.02874 0.01050 188 23 H 1S -0.00677 -0.07730 0.00201 0.02611 -0.01243 189 2S -0.00868 -0.07779 0.00624 0.02874 -0.01051 36 37 38 39 40 O O O O O Eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 1 1 C 1S 0.00219 -0.01395 -0.00103 -0.00527 -0.00646 2 2S -0.00548 0.04209 0.00599 0.00503 0.00909 3 2PX 0.01867 -0.01002 0.00603 0.29689 0.04150 4 2PY -0.00018 -0.02088 0.14098 0.00439 -0.01004 5 2PZ 0.02742 -0.21544 0.02753 0.00300 -0.06690 6 3S 0.01344 -0.01843 -0.02196 0.04031 0.05258 7 3PX 0.01398 -0.00858 0.00157 0.20261 0.00913 8 3PY 0.00806 -0.05444 0.05227 0.00052 -0.01679 9 3PZ -0.00473 -0.05478 0.02913 -0.01070 -0.04548 10 4XX 0.00001 -0.00065 0.00045 -0.00090 0.00057 11 4YY 0.00178 -0.00142 0.00623 0.00017 -0.00099 12 4ZZ 0.00017 -0.00141 -0.00931 -0.00211 -0.00283 13 4XY -0.00149 0.00066 -0.00023 0.01295 -0.00334 14 4XZ -0.00209 0.00260 0.00028 0.00047 -0.00347 15 4YZ -0.00174 0.01834 0.00465 0.00164 0.00585 16 2 C 1S -0.00384 -0.00389 0.00467 0.01341 0.01598 17 2S 0.01026 0.00270 -0.01752 -0.01917 -0.02829 18 2PX 0.10890 -0.11453 0.02119 0.00298 0.15744 19 2PY -0.03257 -0.00113 -0.18717 -0.02488 -0.02283 20 2PZ -0.01612 0.23588 0.02366 0.03903 0.11534 21 3S 0.00193 0.06016 -0.00725 -0.11336 -0.13262 22 3PX 0.07152 -0.05271 0.00505 -0.00109 0.07380 23 3PY -0.03565 0.02844 -0.06394 -0.06022 -0.04060 24 3PZ -0.01820 0.09717 0.03034 0.03573 0.06959 25 4XX -0.00089 -0.00989 -0.00828 -0.00053 -0.00233 26 4YY 0.00280 0.00097 0.01929 0.00076 0.00015 27 4ZZ -0.00099 0.00777 -0.00856 0.00308 0.00369 28 4XY 0.00176 -0.00307 -0.00049 0.00340 0.00473 29 4XZ -0.00418 -0.00115 -0.00132 0.01059 -0.00402 30 4YZ -0.00106 0.00753 -0.00284 0.00162 0.00350 31 3 C 1S 0.00384 0.00389 0.00467 0.01342 -0.01597 32 2S -0.01026 -0.00270 -0.01752 -0.01918 0.02828 33 2PX -0.10890 0.11453 0.02119 0.00305 -0.15744 34 2PY -0.03257 -0.00114 0.18717 0.02489 -0.02282 35 2PZ 0.01612 -0.23588 0.02364 0.03909 -0.11533 36 3S -0.00193 -0.06016 -0.00726 -0.11342 0.13257 37 3PX -0.07151 0.05271 0.00505 -0.00105 -0.07380 38 3PY -0.03565 0.02843 0.06394 0.06023 -0.04057 39 3PZ 0.01820 -0.09717 0.03032 0.03576 -0.06958 40 4XX 0.00089 0.00989 -0.00828 -0.00053 0.00233 41 4YY -0.00280 -0.00098 0.01929 0.00076 -0.00015 42 4ZZ 0.00099 -0.00777 -0.00856 0.00308 -0.00368 43 4XY 0.00176 -0.00307 0.00049 -0.00341 0.00473 44 4XZ 0.00418 0.00115 -0.00132 0.01059 0.00402 45 4YZ -0.00106 0.00753 0.00284 -0.00162 0.00350 46 4 C 1S -0.00219 0.01395 -0.00103 -0.00528 0.00646 47 2S 0.00549 -0.04209 0.00598 0.00503 -0.00909 48 2PX -0.01867 0.01003 0.00603 0.29691 -0.04137 49 2PY -0.00017 -0.02087 -0.14099 -0.00438 -0.01004 50 2PZ -0.02742 0.21543 0.02755 0.00297 0.06690 51 3S -0.01344 0.01843 -0.02196 0.04034 -0.05256 52 3PX -0.01398 0.00859 0.00157 0.20262 -0.00905 53 3PY 0.00806 -0.05443 -0.05228 -0.00051 -0.01679 54 3PZ 0.00473 0.05477 0.02913 -0.01072 0.04547 55 4XX -0.00001 0.00065 0.00045 -0.00090 -0.00057 56 4YY -0.00178 0.00142 0.00623 0.00017 0.00099 57 4ZZ -0.00017 0.00141 -0.00931 -0.00211 0.00283 58 4XY -0.00149 0.00066 0.00023 -0.01295 -0.00335 59 4XZ 0.00209 -0.00260 0.00028 0.00046 0.00347 60 4YZ -0.00174 0.01834 -0.00464 -0.00165 0.00585 61 5 C 1S -0.01247 0.00192 -0.00742 -0.01592 0.00894 62 2S 0.02353 -0.00733 0.01690 0.03652 -0.02521 63 2PX -0.13803 -0.03656 -0.01921 0.01266 -0.07777 64 2PY 0.04140 0.01089 0.27915 -0.00932 -0.00610 65 2PZ -0.00275 -0.06403 -0.01296 0.01125 -0.14284 66 3S 0.07618 -0.01247 0.04303 0.07119 -0.02579 67 3PX -0.01557 -0.04429 -0.01832 0.05383 0.00915 68 3PY 0.07907 0.02048 0.11702 -0.01060 -0.00402 69 3PZ -0.00663 -0.01852 -0.02037 0.02335 -0.03585 70 4XX 0.01282 -0.00488 -0.00934 -0.00911 -0.01354 71 4YY -0.00804 -0.00081 0.01653 0.00287 0.00236 72 4ZZ -0.00329 0.00619 -0.00899 0.00532 0.01246 73 4XY -0.00129 0.00064 0.00062 -0.00098 0.00614 74 4XZ -0.00775 0.00387 0.00100 -0.00999 -0.01342 75 4YZ 0.00340 0.00443 -0.00537 -0.00229 0.00630 76 6 H 1S -0.00194 0.04493 -0.06757 0.02606 0.10859 77 2S -0.00650 0.06514 -0.08147 0.02615 0.14029 78 7 C 1S 0.01247 -0.00192 -0.00742 -0.01592 -0.00894 79 2S -0.02353 0.00733 0.01690 0.03651 0.02523 80 2PX 0.13802 0.03656 -0.01920 0.01262 0.07777 81 2PY 0.04140 0.01091 -0.27914 0.00932 -0.00609 82 2PZ 0.00275 0.06404 -0.01296 0.01119 0.14284 83 3S -0.07618 0.01247 0.04303 0.07118 0.02581 84 3PX 0.01557 0.04430 -0.01832 0.05383 -0.00913 85 3PY 0.07907 0.02049 -0.11702 0.01060 -0.00401 86 3PZ 0.00663 0.01852 -0.02037 0.02334 0.03586 87 4XX -0.01282 0.00488 -0.00934 -0.00912 0.01354 88 4YY 0.00804 0.00081 0.01653 0.00287 -0.00236 89 4ZZ 0.00329 -0.00619 -0.00899 0.00533 -0.01245 90 4XY -0.00129 0.00064 -0.00062 0.00097 0.00614 91 4XZ 0.00775 -0.00387 0.00100 -0.01000 0.01342 92 4YZ 0.00340 0.00443 0.00537 0.00229 0.00630 93 8 H 1S 0.00194 -0.04492 -0.06758 0.02611 -0.10857 94 2S 0.00650 -0.06513 -0.08149 0.02621 -0.14027 95 9 H 1S -0.02558 -0.01154 0.14800 0.00586 -0.00135 96 2S -0.00535 -0.01459 0.17510 -0.00084 -0.01358 97 10 H 1S 0.02558 0.01152 0.14800 0.00586 0.00135 98 2S 0.00535 0.01456 0.17511 -0.00084 0.01357 99 11 C 1S -0.00086 -0.00815 -0.00568 0.01113 0.00132 100 2S -0.00519 0.01886 0.01166 -0.02726 -0.00024 101 2PX 0.11440 -0.10266 0.01250 0.03106 0.07219 102 2PY -0.00588 0.01278 -0.17413 -0.02912 -0.00535 103 2PZ 0.03131 0.18563 -0.02016 -0.05109 0.02185 104 3S 0.02531 0.05058 0.02879 -0.03288 -0.03306 105 3PX 0.04409 -0.06889 0.00738 0.00237 0.05674 106 3PY -0.00751 0.00865 -0.08393 -0.03059 -0.00225 107 3PZ 0.01527 0.08895 -0.01657 -0.00101 -0.01999 108 4XX 0.00293 0.00904 -0.00714 -0.00400 0.00587 109 4YY -0.00140 0.00021 0.00899 -0.00119 -0.00062 110 4ZZ -0.00186 -0.01163 -0.00467 0.00591 -0.00416 111 4XY 0.00755 -0.00596 -0.00374 -0.00083 0.00465 112 4XZ 0.00505 0.00113 0.00020 -0.00186 0.00552 113 4YZ 0.00197 0.01151 0.00280 -0.00019 0.00110 114 12 H 1S -0.01999 -0.13155 -0.03111 0.02546 -0.02619 115 2S -0.02019 -0.14900 -0.04242 0.05995 -0.05087 116 13 H 1S 0.07813 0.02439 -0.04274 -0.02079 0.05907 117 2S 0.08104 0.02968 -0.04562 -0.00771 0.07241 118 14 C 1S 0.00086 0.00815 -0.00568 0.01113 -0.00132 119 2S 0.00519 -0.01886 0.01166 -0.02726 0.00022 120 2PX -0.11440 0.10266 0.01251 0.03109 -0.07218 121 2PY -0.00588 0.01277 0.17413 0.02913 -0.00535 122 2PZ -0.03131 -0.18563 -0.02017 -0.05108 -0.02187 123 3S -0.02532 -0.05059 0.02879 -0.03290 0.03304 124 3PX -0.04409 0.06889 0.00739 0.00240 -0.05674 125 3PY -0.00751 0.00864 0.08393 0.03059 -0.00224 126 3PZ -0.01527 -0.08894 -0.01657 -0.00102 0.01999 127 4XX -0.00293 -0.00904 -0.00714 -0.00400 -0.00587 128 4YY 0.00140 -0.00021 0.00899 -0.00119 0.00062 129 4ZZ 0.00186 0.01163 -0.00467 0.00590 0.00416 130 4XY 0.00755 -0.00596 0.00374 0.00083 0.00465 131 4XZ -0.00505 -0.00113 0.00020 -0.00186 -0.00552 132 4YZ 0.00197 0.01151 -0.00279 0.00018 0.00110 133 15 H 1S 0.01999 0.13155 -0.03109 0.02544 0.02621 134 2S 0.02019 0.14901 -0.04240 0.05993 0.05090 135 16 H 1S -0.07813 -0.02439 -0.04275 -0.02076 -0.05908 136 2S -0.08104 -0.02967 -0.04563 -0.00767 -0.07241 137 17 O 1S 0.02647 0.00568 -0.02052 0.00242 0.00339 138 2S -0.04976 -0.01037 0.03753 -0.00773 -0.00921 139 2PX 0.11439 -0.07890 -0.08788 0.11278 0.16614 140 2PY 0.38118 0.05406 -0.13169 -0.01041 -0.10193 141 2PZ -0.05525 -0.09855 0.00883 0.25454 0.32137 142 3S -0.09550 -0.03806 0.10502 0.01360 -0.01445 143 3PX 0.07573 -0.05998 -0.06232 0.08475 0.13834 144 3PY 0.26022 0.03378 -0.09302 0.00282 -0.07805 145 3PZ -0.03545 -0.06905 0.01080 0.18348 0.23562 146 4XX -0.00022 -0.00142 -0.00440 0.00589 0.00089 147 4YY 0.01784 0.00343 -0.00835 -0.00098 -0.00617 148 4ZZ -0.00155 0.00165 -0.00092 -0.00467 0.00500 149 4XY 0.01089 -0.00232 0.00138 0.00266 0.00469 150 4XZ -0.00174 -0.00256 -0.00050 0.00299 0.00186 151 4YZ -0.00089 -0.00359 -0.00299 0.00872 0.01081 152 18 O 1S -0.02647 -0.00568 -0.02052 0.00242 -0.00338 153 2S 0.04976 0.01037 0.03753 -0.00774 0.00920 154 2PX -0.11440 0.07891 -0.08788 0.11285 -0.16607 155 2PY 0.38118 0.05405 0.13169 0.01046 -0.10193 156 2PZ 0.05525 0.09856 0.00883 0.25468 -0.32126 157 3S 0.09550 0.03805 0.10502 0.01359 0.01446 158 3PX -0.07574 0.05998 -0.06232 0.08480 -0.13830 159 3PY 0.26021 0.03377 0.09302 -0.00278 -0.07805 160 3PZ 0.03545 0.06905 0.01080 0.18359 -0.23554 161 4XX 0.00022 0.00142 -0.00440 0.00589 -0.00088 162 4YY -0.01784 -0.00343 -0.00835 -0.00098 0.00617 163 4ZZ 0.00155 -0.00165 -0.00092 -0.00467 -0.00500 164 4XY 0.01089 -0.00232 -0.00138 -0.00266 0.00469 165 4XZ 0.00173 0.00256 -0.00050 0.00299 -0.00186 166 4YZ -0.00089 -0.00359 0.00299 -0.00873 0.01081 167 19 C 1S 0.00000 0.00000 0.02446 -0.00629 0.00000 168 2S 0.00000 0.00000 -0.06383 0.01896 0.00000 169 2PX 0.00000 0.00000 -0.04642 -0.05888 -0.00001 170 2PY -0.12940 -0.02958 0.00000 0.00000 -0.00967 171 2PZ 0.00000 0.00000 0.08484 -0.09788 -0.00002 172 3S 0.00000 0.00000 -0.07022 0.02126 0.00000 173 3PX 0.00000 0.00000 -0.02687 -0.02953 -0.00001 174 3PY 0.02322 -0.00471 0.00000 0.00001 -0.04006 175 3PZ 0.00000 0.00000 0.03379 0.02945 0.00001 176 4XX 0.00000 0.00000 -0.00564 0.01564 0.00000 177 4YY 0.00000 0.00000 0.00680 0.00669 0.00000 178 4ZZ 0.00000 0.00000 0.00194 -0.02447 -0.00001 179 4XY -0.01795 0.00279 0.00000 0.00000 -0.01169 180 4XZ 0.00000 0.00000 0.00284 0.00382 0.00000 181 4YZ 0.01363 0.00827 0.00000 0.00000 -0.02199 182 20 H 1S 0.00000 0.00000 -0.02034 0.08962 0.00002 183 2S 0.00000 0.00000 -0.00917 0.10375 0.00003 184 21 H 1S 0.00000 0.00000 0.02484 -0.11639 -0.00003 185 2S 0.00000 0.00000 0.03953 -0.20667 -0.00005 186 22 H 1S -0.01461 0.11944 -0.04829 -0.01106 0.04201 187 2S -0.02048 0.15340 -0.05856 -0.01307 0.05202 188 23 H 1S 0.01461 -0.11944 -0.04830 -0.01104 -0.04202 189 2S 0.02048 -0.15340 -0.05858 -0.01304 -0.05202 41 42 43 44 45 O V V V V Eigenvalues -- -0.23218 0.01747 0.07617 0.09739 0.11676 1 1 C 1S -0.00327 -0.00012 0.02754 -0.01779 0.04150 2 2S 0.00180 0.00161 -0.07096 0.03236 -0.03883 3 2PX -0.24679 0.40535 -0.00437 -0.03709 0.02371 4 2PY 0.00491 -0.00173 0.03605 -0.01001 0.11095 5 2PZ -0.02539 0.02587 -0.03162 -0.04612 -0.15965 6 3S 0.02431 -0.00446 -0.20454 0.16123 -0.81067 7 3PX -0.18850 0.56189 0.01364 -0.02817 0.02070 8 3PY 0.00492 -0.00812 0.06151 -0.07461 0.27891 9 3PZ -0.03213 0.03742 -0.10393 -0.06421 -0.30531 10 4XX 0.00042 -0.00006 0.00463 -0.00342 -0.00461 11 4YY 0.00005 0.00023 -0.00484 0.00367 0.00195 12 4ZZ -0.00227 0.00016 0.00283 -0.00614 0.01023 13 4XY -0.01143 -0.02296 -0.00014 -0.00309 0.00201 14 4XZ -0.00299 0.00121 0.00031 -0.00183 -0.00064 15 4YZ -0.00028 -0.00143 -0.00860 -0.00214 -0.01697 16 2 C 1S 0.01294 0.00214 0.03684 0.01702 0.00505 17 2S -0.01967 0.00183 -0.05760 -0.01935 -0.01874 18 2PX 0.11545 -0.00811 -0.00860 0.01734 0.01722 19 2PY -0.02092 -0.00004 0.07838 0.01468 0.11818 20 2PZ 0.03761 0.00208 0.00803 -0.01706 -0.04213 21 3S -0.11471 -0.05916 -0.48995 -0.29432 -0.07618 22 3PX 0.04222 0.12540 0.01707 0.10417 0.02565 23 3PY -0.05270 -0.01484 0.16162 -0.00930 0.44520 24 3PZ 0.04692 0.02606 -0.04503 0.05721 -0.00148 25 4XX 0.00334 -0.00435 0.00068 -0.01509 -0.00796 26 4YY 0.00032 0.00045 0.01305 0.00508 0.01244 27 4ZZ -0.00087 0.00419 -0.00724 0.01334 -0.00544 28 4XY 0.00167 0.00126 -0.00060 -0.00049 -0.00020 29 4XZ -0.01341 0.02552 0.00050 -0.00110 -0.00087 30 4YZ 0.00111 0.00035 0.00115 -0.00842 0.00660 31 3 C 1S 0.01294 -0.00214 0.03684 0.01702 0.00505 32 2S -0.01967 -0.00184 -0.05760 -0.01935 -0.01874 33 2PX 0.11545 0.00812 -0.00860 0.01734 0.01722 34 2PY 0.02092 -0.00004 -0.07838 -0.01468 -0.11817 35 2PZ 0.03762 -0.00208 0.00803 -0.01707 -0.04213 36 3S -0.11471 0.05915 -0.48995 -0.29431 -0.07617 37 3PX 0.04222 -0.12540 0.01707 0.10417 0.02565 38 3PY 0.05270 -0.01483 -0.16162 0.00931 -0.44519 39 3PZ 0.04693 -0.02606 -0.04504 0.05722 -0.00150 40 4XX 0.00334 0.00435 0.00068 -0.01509 -0.00796 41 4YY 0.00032 -0.00045 0.01305 0.00508 0.01244 42 4ZZ -0.00087 -0.00419 -0.00724 0.01335 -0.00544 43 4XY -0.00167 0.00126 0.00060 0.00048 0.00020 44 4XZ -0.01341 -0.02552 0.00050 -0.00110 -0.00087 45 4YZ -0.00111 0.00035 -0.00115 0.00842 -0.00660 46 4 C 1S -0.00327 0.00012 0.02754 -0.01779 0.04149 47 2S 0.00180 -0.00161 -0.07097 0.03236 -0.03883 48 2PX -0.24679 -0.40535 -0.00437 -0.03709 0.02371 49 2PY -0.00491 -0.00173 -0.03605 0.01001 -0.11094 50 2PZ -0.02539 -0.02587 -0.03162 -0.04612 -0.15966 51 3S 0.02431 0.00446 -0.20454 0.16122 -0.81067 52 3PX -0.18850 -0.56189 0.01365 -0.02817 0.02070 53 3PY -0.00492 -0.00812 -0.06151 0.07461 -0.27890 54 3PZ -0.03213 -0.03742 -0.10394 -0.06420 -0.30533 55 4XX 0.00042 0.00006 0.00463 -0.00342 -0.00461 56 4YY 0.00005 -0.00023 -0.00484 0.00367 0.00195 57 4ZZ -0.00227 -0.00016 0.00283 -0.00614 0.01023 58 4XY 0.01143 -0.02296 0.00014 0.00309 -0.00201 59 4XZ -0.00299 -0.00121 0.00031 -0.00183 -0.00064 60 4YZ 0.00028 -0.00143 0.00860 0.00214 0.01697 61 5 C 1S 0.00905 -0.02348 0.03642 0.01291 -0.00532 62 2S -0.02394 0.04275 -0.06434 -0.05157 0.00382 63 2PX -0.08416 0.07400 0.00369 0.11973 -0.03698 64 2PY 0.03778 -0.04407 0.04818 -0.00990 -0.02223 65 2PZ -0.09038 0.06369 0.13254 -0.13958 -0.09097 66 3S -0.03249 0.23706 -0.47978 0.10443 0.17269 67 3PX -0.00247 0.12927 0.01523 0.36671 -0.12445 68 3PY 0.03383 -0.08647 0.12769 -0.01386 -0.13675 69 3PZ -0.01778 0.09525 0.33041 -0.26790 -0.22266 70 4XX -0.01018 0.00133 0.00288 0.01898 0.00109 71 4YY -0.00045 0.00079 -0.00098 -0.01043 -0.00029 72 4ZZ 0.01216 -0.00703 0.00432 -0.01233 -0.00043 73 4XY -0.00035 -0.00320 0.00528 0.01309 0.00288 74 4XZ -0.01185 -0.00004 -0.00262 -0.01258 0.00520 75 4YZ -0.00185 -0.00308 0.00811 -0.01027 0.00257 76 6 H 1S 0.05621 -0.03121 0.02699 -0.04808 0.00412 77 2S 0.09259 -0.10099 0.70801 -0.44120 -0.34321 78 7 C 1S 0.00905 0.02349 0.03642 0.01291 -0.00532 79 2S -0.02394 -0.04275 -0.06434 -0.05157 0.00382 80 2PX -0.08416 -0.07400 0.00369 0.11974 -0.03698 81 2PY -0.03777 -0.04407 -0.04818 0.00991 0.02224 82 2PZ -0.09038 -0.06370 0.13254 -0.13958 -0.09098 83 3S -0.03249 -0.23706 -0.47979 0.10444 0.17271 84 3PX -0.00247 -0.12926 0.01522 0.36673 -0.12444 85 3PY -0.03383 -0.08647 -0.12770 0.01387 0.13677 86 3PZ -0.01778 -0.09525 0.33042 -0.26790 -0.22268 87 4XX -0.01018 -0.00133 0.00288 0.01898 0.00109 88 4YY -0.00045 -0.00079 -0.00098 -0.01043 -0.00029 89 4ZZ 0.01216 0.00703 0.00432 -0.01233 -0.00043 90 4XY 0.00035 -0.00320 -0.00528 -0.01309 -0.00288 91 4XZ -0.01185 0.00004 -0.00262 -0.01258 0.00520 92 4YZ 0.00185 -0.00309 -0.00811 0.01027 -0.00257 93 8 H 1S 0.05621 0.03121 0.02699 -0.04808 0.00412 94 2S 0.09259 0.10099 0.70802 -0.44122 -0.34325 95 9 H 1S 0.00221 -0.00012 0.04322 0.02163 0.04382 96 2S 0.00107 -0.00213 0.54378 0.17157 0.60437 97 10 H 1S 0.00221 0.00012 0.04322 0.02162 0.04382 98 2S 0.00107 0.00213 0.54378 0.17158 0.60439 99 11 C 1S -0.01762 -0.02962 0.04454 0.04241 -0.01350 100 2S 0.03584 0.04903 -0.06058 -0.07343 0.01589 101 2PX -0.08209 -0.06877 -0.05972 -0.08790 0.07009 102 2PY 0.01744 0.04624 -0.06124 -0.04299 0.03172 103 2PZ 0.05553 0.05737 0.10104 -0.11385 -0.08006 104 3S 0.12078 0.30071 -0.67244 -0.54477 0.31842 105 3PX -0.06192 -0.05932 -0.18733 -0.31401 0.22749 106 3PY 0.03296 0.08676 -0.17539 -0.17135 0.18229 107 3PZ 0.03710 0.05341 0.23943 -0.32216 -0.24408 108 4XX -0.00075 0.00177 0.00088 0.01459 0.00343 109 4YY 0.00233 -0.00020 0.00109 -0.00436 0.00049 110 4ZZ -0.00294 -0.00825 0.00720 -0.00317 -0.00597 111 4XY 0.00006 -0.00321 0.00510 0.00734 0.00294 112 4XZ -0.00153 0.00146 0.00292 0.01071 -0.00774 113 4YZ 0.00136 0.00283 -0.00570 0.00830 -0.00263 114 12 H 1S -0.01935 -0.03778 0.02774 -0.04468 -0.01382 115 2S -0.03280 -0.14589 0.68244 -0.17075 -0.46379 116 13 H 1S -0.00994 0.00587 0.01280 0.07389 -0.00929 117 2S -0.04234 -0.11059 0.36450 0.92039 -0.21537 118 14 C 1S -0.01762 0.02962 0.04454 0.04241 -0.01349 119 2S 0.03584 -0.04903 -0.06058 -0.07343 0.01589 120 2PX -0.08209 0.06877 -0.05972 -0.08791 0.07009 121 2PY -0.01744 0.04625 0.06124 0.04300 -0.03172 122 2PZ 0.05553 -0.05736 0.10104 -0.11385 -0.08006 123 3S 0.12077 -0.30071 -0.67244 -0.54479 0.31839 124 3PX -0.06192 0.05932 -0.18733 -0.31401 0.22749 125 3PY -0.03296 0.08676 0.17537 0.17136 -0.18228 126 3PZ 0.03710 -0.05340 0.23944 -0.32215 -0.24408 127 4XX -0.00075 -0.00177 0.00088 0.01459 0.00344 128 4YY 0.00233 0.00020 0.00109 -0.00436 0.00049 129 4ZZ -0.00294 0.00825 0.00720 -0.00318 -0.00597 130 4XY -0.00006 -0.00321 -0.00510 -0.00734 -0.00294 131 4XZ -0.00153 -0.00146 0.00292 0.01071 -0.00774 132 4YZ -0.00136 0.00283 0.00570 -0.00830 0.00263 133 15 H 1S -0.01935 0.03778 0.02774 -0.04468 -0.01382 134 2S -0.03280 0.14590 0.68244 -0.17074 -0.46378 135 16 H 1S -0.00994 -0.00586 0.01280 0.07389 -0.00929 136 2S -0.04234 0.11060 0.36450 0.92039 -0.21536 137 17 O 1S 0.00122 -0.00254 -0.00096 -0.03292 0.00330 138 2S -0.00579 0.01318 -0.00551 0.05434 0.00161 139 2PX 0.11896 -0.00001 0.00974 0.15638 0.01430 140 2PY -0.03166 -0.00160 -0.00304 0.05059 0.00551 141 2PZ 0.24991 0.01579 -0.03836 -0.04768 0.04105 142 3S 0.01087 0.00849 0.01561 0.37220 -0.05827 143 3PX 0.09324 -0.02671 0.01924 0.22728 -0.00664 144 3PY -0.02691 0.01374 -0.03810 0.10048 0.01706 145 3PZ 0.19337 0.00068 -0.05980 -0.06627 0.07210 146 4XX 0.00387 0.00465 -0.00489 -0.01084 0.00020 147 4YY -0.00439 0.00402 -0.00347 -0.00383 0.00533 148 4ZZ -0.00161 -0.00127 -0.00306 -0.01121 0.00365 149 4XY 0.00370 -0.00147 0.00236 0.00098 -0.00177 150 4XZ 0.00399 -0.00283 0.00472 -0.00187 -0.00318 151 4YZ 0.00672 0.00160 0.00064 -0.00104 0.00102 152 18 O 1S 0.00122 0.00254 -0.00096 -0.03292 0.00330 153 2S -0.00579 -0.01318 -0.00551 0.05434 0.00160 154 2PX 0.11896 0.00001 0.00974 0.15639 0.01430 155 2PY 0.03167 -0.00160 0.00304 -0.05059 -0.00551 156 2PZ 0.24992 -0.01578 -0.03836 -0.04768 0.04105 157 3S 0.01086 -0.00849 0.01561 0.37220 -0.05829 158 3PX 0.09324 0.02672 0.01925 0.22729 -0.00664 159 3PY 0.02691 0.01374 0.03809 -0.10048 -0.01706 160 3PZ 0.19338 -0.00068 -0.05980 -0.06627 0.07210 161 4XX 0.00387 -0.00465 -0.00490 -0.01084 0.00020 162 4YY -0.00439 -0.00402 -0.00347 -0.00383 0.00533 163 4ZZ -0.00161 0.00127 -0.00306 -0.01121 0.00366 164 4XY -0.00370 -0.00147 -0.00236 -0.00098 0.00177 165 4XZ 0.00399 0.00283 0.00473 -0.00187 -0.00318 166 4YZ -0.00672 0.00160 -0.00064 0.00104 -0.00102 167 19 C 1S 0.00872 0.00000 0.01489 0.00123 -0.01073 168 2S -0.02085 0.00000 -0.02791 0.00816 0.03666 169 2PX -0.09354 0.00000 0.02802 -0.00516 -0.01628 170 2PY 0.00000 -0.01295 0.00000 0.00000 0.00001 171 2PZ -0.12993 0.00000 -0.02103 0.00564 -0.00487 172 3S -0.04466 -0.00001 -0.18057 -0.04181 0.07436 173 3PX 0.00913 0.00001 0.08824 0.01029 -0.08963 174 3PY 0.00000 0.04694 0.00000 0.00000 0.00001 175 3PZ -0.01228 0.00000 -0.11657 0.04165 0.00468 176 4XX 0.02138 0.00000 0.00739 0.00583 -0.00077 177 4YY 0.00716 0.00000 -0.00139 -0.00965 0.00167 178 4ZZ -0.02723 0.00000 0.00285 0.00263 -0.00172 179 4XY 0.00000 0.00217 0.00000 0.00000 0.00000 180 4XZ 0.00697 0.00000 0.00080 -0.00430 -0.00144 181 4YZ 0.00000 0.00042 0.00000 0.00000 0.00000 182 20 H 1S 0.11622 0.00000 0.01597 0.03445 -0.00612 183 2S 0.17645 0.00001 0.16328 0.08265 -0.15157 184 21 H 1S -0.14217 0.00000 0.00938 0.01000 -0.01438 185 2S -0.16430 0.00001 0.20136 -0.00595 -0.03267 186 22 H 1S -0.00675 0.00242 0.02046 -0.01562 0.07461 187 2S -0.00823 0.00334 0.34151 -0.06743 1.02288 188 23 H 1S -0.00675 -0.00242 0.02046 -0.01562 0.07461 189 2S -0.00823 -0.00334 0.34151 -0.06743 1.02288 46 47 48 49 50 V V V V V Eigenvalues -- 0.12680 0.13942 0.14529 0.14550 0.16194 1 1 C 1S -0.00139 -0.00441 0.01221 -0.02972 -0.06343 2 2S 0.00263 0.03659 -0.01090 0.04665 0.09873 3 2PX 0.03934 -0.08153 -0.04326 -0.00430 -0.02777 4 2PY -0.01743 0.00130 0.02252 -0.06972 -0.06428 5 2PZ 0.03066 0.03210 -0.01907 0.05307 0.06107 6 3S 0.07980 0.04364 -0.24146 0.55921 1.00661 7 3PX 0.04288 -0.02113 -0.11028 -0.02885 -0.04959 8 3PY 0.08903 -0.04975 0.12726 0.06560 -0.17355 9 3PZ 0.14248 0.03917 -0.02988 0.27624 0.38944 10 4XX 0.00078 -0.00654 0.00041 -0.00429 0.00020 11 4YY 0.00364 0.00456 -0.00044 0.00621 -0.00565 12 4ZZ -0.00286 0.00670 0.00304 -0.00340 -0.00144 13 4XY -0.00182 -0.00218 -0.00326 -0.00045 0.00134 14 4XZ -0.00132 -0.00022 -0.01349 0.00025 0.00041 15 4YZ -0.00031 -0.00072 0.00023 -0.00149 -0.00178 16 2 C 1S -0.00860 0.00837 -0.02905 -0.03037 0.00224 17 2S -0.00295 -0.00805 0.03481 0.03169 -0.02756 18 2PX 0.01351 -0.02323 0.09703 -0.00618 0.00616 19 2PY -0.10785 0.02538 -0.01623 -0.18602 -0.08978 20 2PZ 0.02763 0.01771 0.00014 -0.03107 -0.05596 21 3S 0.38088 -0.12820 0.44724 0.68021 0.16523 22 3PX -0.10081 -0.01928 0.27507 -0.03642 0.09270 23 3PY -0.26845 0.09464 -0.10474 -0.62819 -0.14646 24 3PZ 0.12092 -0.01160 0.00493 0.05627 -0.34941 25 4XX 0.00958 0.00318 -0.00532 -0.01200 0.00401 26 4YY -0.00590 0.00179 0.00124 -0.00016 -0.00983 27 4ZZ -0.00479 -0.00275 -0.00153 0.00624 0.00447 28 4XY 0.00624 0.00278 0.00322 -0.00301 -0.00203 29 4XZ 0.00247 -0.00264 0.00987 -0.00022 -0.00124 30 4YZ 0.00319 -0.00032 0.00225 -0.00110 0.01315 31 3 C 1S 0.00860 0.00836 -0.02901 0.03041 -0.00223 32 2S 0.00294 -0.00805 0.03477 -0.03173 0.02755 33 2PX -0.01350 -0.02323 0.09703 0.00606 -0.00614 34 2PY -0.10785 -0.02535 0.01600 -0.18605 -0.08979 35 2PZ -0.02763 0.01771 0.00017 0.03106 0.05596 36 3S -0.38092 -0.12807 0.44642 -0.68075 -0.16539 37 3PX 0.10082 -0.01929 0.27511 0.03607 -0.09264 38 3PY -0.26846 -0.09455 0.10399 -0.62832 -0.14652 39 3PZ -0.12091 -0.01160 0.00486 -0.05632 0.34942 40 4XX -0.00958 0.00318 -0.00531 0.01201 -0.00401 41 4YY 0.00590 0.00179 0.00124 0.00015 0.00983 42 4ZZ 0.00479 -0.00275 -0.00154 -0.00624 -0.00447 43 4XY 0.00624 -0.00278 -0.00322 -0.00301 -0.00203 44 4XZ -0.00247 -0.00264 0.00987 0.00020 0.00124 45 4YZ 0.00319 0.00032 -0.00225 -0.00110 0.01316 46 4 C 1S 0.00139 -0.00442 0.01224 0.02971 0.06343 47 2S -0.00263 0.03660 -0.01095 -0.04663 -0.09872 48 2PX -0.03935 -0.08154 -0.04326 0.00434 0.02777 49 2PY -0.01743 -0.00129 -0.02260 -0.06969 -0.06426 50 2PZ -0.03066 0.03211 -0.01914 -0.05305 -0.06106 51 3S -0.07984 0.04374 -0.24215 -0.55891 -1.00653 52 3PX -0.04289 -0.02114 -0.11024 0.02898 0.04959 53 3PY 0.08903 0.04974 -0.12719 0.06578 -0.17349 54 3PZ -0.14248 0.03922 -0.03023 -0.27620 -0.38943 55 4XX -0.00078 -0.00654 0.00041 0.00429 -0.00020 56 4YY -0.00364 0.00456 -0.00045 -0.00621 0.00565 57 4ZZ 0.00286 0.00670 0.00304 0.00340 0.00144 58 4XY -0.00182 0.00218 0.00326 -0.00045 0.00134 59 4XZ 0.00132 -0.00022 -0.01349 -0.00024 -0.00041 60 4YZ -0.00031 0.00072 -0.00023 -0.00149 -0.00178 61 5 C 1S -0.02624 -0.01396 -0.01676 -0.00784 0.04219 62 2S 0.06258 0.03824 0.03013 -0.02412 -0.04744 63 2PX -0.14392 -0.06823 0.11333 0.09903 -0.03619 64 2PY -0.18169 -0.00800 -0.02478 0.04047 -0.09260 65 2PZ 0.00499 0.00424 -0.12237 -0.12885 0.11119 66 3S 0.22708 0.09844 0.29975 0.45480 -0.78143 67 3PX -0.23767 -0.05681 0.32392 0.22910 -0.10725 68 3PY -0.32986 -0.02537 -0.06793 0.29540 -0.23617 69 3PZ -0.21754 -0.00022 -0.27869 -0.33797 0.43339 70 4XX -0.01198 -0.00525 0.00452 -0.00059 -0.00039 71 4YY 0.01257 0.00436 -0.00139 -0.00481 0.01377 72 4ZZ -0.00383 -0.00411 -0.00952 0.00008 -0.00587 73 4XY 0.00496 -0.00167 0.00289 -0.00598 -0.00095 74 4XZ 0.00616 0.00558 -0.00588 -0.00474 -0.00355 75 4YZ -0.00086 -0.00108 -0.00682 0.00227 -0.00308 76 6 H 1S -0.03708 -0.01279 -0.03775 0.01633 -0.01426 77 2S -0.50223 -0.08715 -0.57825 -0.37649 0.56064 78 7 C 1S 0.02623 -0.01396 -0.01675 0.00786 -0.04218 79 2S -0.06258 0.03824 0.03016 0.02409 0.04743 80 2PX 0.14391 -0.06822 0.11321 -0.09918 0.03624 81 2PY -0.18168 0.00800 0.02483 0.04044 -0.09260 82 2PZ -0.00500 0.00422 -0.12221 0.12899 -0.11117 83 3S -0.22703 0.09847 0.29919 -0.45516 0.78139 84 3PX 0.23767 -0.05680 0.32364 -0.22953 0.10736 85 3PY -0.32984 0.02535 0.06830 0.29530 -0.23616 86 3PZ 0.21752 -0.00027 -0.27825 0.33829 -0.43333 87 4XX 0.01198 -0.00525 0.00452 0.00059 0.00039 88 4YY -0.01257 0.00436 -0.00139 0.00482 -0.01377 89 4ZZ 0.00383 -0.00411 -0.00952 -0.00007 0.00587 90 4XY 0.00496 0.00167 -0.00290 -0.00597 -0.00096 91 4XZ -0.00616 0.00558 -0.00588 0.00475 0.00355 92 4YZ -0.00086 0.00108 0.00682 0.00226 -0.00308 93 8 H 1S 0.03709 -0.01279 -0.03777 -0.01629 0.01426 94 2S 0.50219 -0.08721 -0.57778 0.37716 -0.56053 95 9 H 1S 0.02861 0.00612 0.00545 0.00421 0.05709 96 2S 0.52014 0.16688 -0.25313 0.95451 0.38104 97 10 H 1S -0.02861 0.00612 0.00544 -0.00421 -0.05709 98 2S -0.52010 0.16703 -0.25429 -0.95420 -0.38092 99 11 C 1S 0.05133 0.01267 0.04133 0.01897 -0.06820 100 2S -0.05031 -0.00298 -0.05594 0.00740 0.06493 101 2PX -0.01743 -0.05015 0.13415 -0.07264 0.04982 102 2PY -0.05251 -0.02111 -0.04327 -0.03152 -0.08183 103 2PZ 0.02566 0.05785 0.17174 0.07290 -0.08088 104 3S -0.89018 -0.25684 -0.61841 -0.59291 1.24492 105 3PX -0.14469 -0.06623 0.38394 -0.13109 0.08224 106 3PY 0.03711 -0.05244 -0.22353 0.12526 -0.30850 107 3PZ 0.04034 0.11967 0.40497 0.21079 -0.31106 108 4XX 0.00931 -0.00081 0.00370 -0.00014 0.00298 109 4YY 0.00285 0.00279 -0.00437 -0.00022 -0.01654 110 4ZZ -0.00032 0.00434 0.00746 0.00505 0.00171 111 4XY 0.00084 0.00396 -0.00888 -0.00003 0.00391 112 4XZ 0.00341 0.00081 -0.00824 -0.00312 -0.00416 113 4YZ 0.00039 -0.00367 -0.00526 0.00150 -0.00212 114 12 H 1S -0.01118 0.02078 0.04560 0.01655 0.00682 115 2S 0.37686 0.30894 0.91632 0.43517 -0.61573 116 13 H 1S 0.03326 0.00334 -0.04840 -0.01297 -0.00672 117 2S 0.46501 0.11292 -0.48353 0.16602 -0.26331 118 14 C 1S -0.05133 0.01268 0.04131 -0.01902 0.06820 119 2S 0.05031 -0.00298 -0.05595 -0.00734 -0.06493 120 2PX 0.01743 -0.05016 0.13424 0.07246 -0.04978 121 2PY -0.05251 0.02111 0.04322 -0.03156 -0.08184 122 2PZ -0.02566 0.05786 0.17166 -0.07311 0.08088 123 3S 0.89019 -0.25695 -0.61772 0.59361 -1.24479 124 3PX 0.14468 -0.06626 0.38409 0.13060 -0.08217 125 3PY 0.03711 0.05241 0.22366 0.12502 -0.30856 126 3PZ -0.04035 0.11970 0.40474 -0.21126 0.31103 127 4XX -0.00931 -0.00081 0.00370 0.00014 -0.00298 128 4YY -0.00285 0.00279 -0.00437 0.00022 0.01654 129 4ZZ 0.00032 0.00434 0.00745 -0.00506 -0.00171 130 4XY 0.00084 -0.00396 0.00888 -0.00004 0.00391 131 4XZ -0.00341 0.00081 -0.00824 0.00313 0.00416 132 4YZ 0.00039 0.00367 0.00526 0.00150 -0.00212 133 15 H 1S 0.01118 0.02078 0.04558 -0.01660 -0.00683 134 2S -0.37687 0.30902 0.91581 -0.43623 0.61565 135 16 H 1S -0.03326 0.00333 -0.04839 0.01303 0.00672 136 2S -0.46500 0.11297 -0.48373 -0.16539 0.26315 137 17 O 1S 0.06412 0.00764 -0.02941 -0.04877 0.01167 138 2S -0.09329 0.00497 0.04265 0.07168 -0.01517 139 2PX 0.00181 -0.01940 0.08663 -0.01872 0.01577 140 2PY -0.07551 -0.00891 0.04583 0.03985 0.00323 141 2PZ -0.05364 -0.00429 -0.00791 0.06814 -0.03594 142 3S -0.73660 -0.10138 0.37282 0.59722 -0.15308 143 3PX 0.03038 0.03007 0.14849 -0.02426 0.00213 144 3PY -0.16450 0.00609 0.13731 0.13153 -0.00052 145 3PZ -0.08030 -0.03159 0.00375 0.12660 -0.07667 146 4XX 0.03387 0.01433 -0.00636 -0.01932 0.00531 147 4YY 0.01164 0.00847 -0.00465 -0.01008 0.00400 148 4ZZ 0.02240 0.00639 -0.01299 -0.01593 0.00433 149 4XY -0.00536 -0.00335 0.00063 0.00112 -0.00308 150 4XZ -0.00980 -0.01245 -0.00480 0.00448 -0.00145 151 4YZ -0.00028 0.00053 -0.00108 0.00246 0.00184 152 18 O 1S -0.06412 0.00764 -0.02935 0.04881 -0.01168 153 2S 0.09329 0.00498 0.04257 -0.07173 0.01518 154 2PX -0.00181 -0.01940 0.08666 0.01861 -0.01574 155 2PY -0.07551 0.00891 -0.04578 0.03991 0.00323 156 2PZ 0.05364 -0.00428 -0.00799 -0.06813 0.03591 157 3S 0.73659 -0.10134 0.37210 -0.59768 0.15311 158 3PX -0.03037 0.03007 0.14852 0.02408 -0.00209 159 3PY -0.16450 -0.00610 -0.13715 0.13169 -0.00052 160 3PZ 0.08031 -0.03158 0.00360 -0.12661 0.07662 161 4XX -0.03387 0.01433 -0.00633 0.01933 -0.00531 162 4YY -0.01164 0.00847 -0.00464 0.01008 -0.00400 163 4ZZ -0.02240 0.00639 -0.01297 0.01595 -0.00434 164 4XY -0.00536 0.00335 -0.00063 0.00112 -0.00308 165 4XZ 0.00980 -0.01245 -0.00480 -0.00448 0.00145 166 4YZ -0.00028 -0.00053 0.00108 0.00246 0.00183 167 19 C 1S 0.00000 -0.11155 0.01901 -0.00002 0.00000 168 2S 0.00001 0.17508 -0.00923 0.00002 0.00001 169 2PX 0.00000 -0.24841 -0.03643 0.00000 0.00001 170 2PY -0.32612 -0.00001 0.00014 0.23991 -0.07985 171 2PZ 0.00000 0.14596 -0.04032 0.00003 0.00001 172 3S 0.00004 1.77810 -0.33816 0.00031 0.00007 173 3PX -0.00001 -0.67819 -0.12252 0.00001 0.00002 174 3PY -0.76063 -0.00003 0.00037 0.62606 -0.14696 175 3PZ 0.00001 0.42600 -0.05164 0.00005 0.00003 176 4XX 0.00000 -0.01296 0.00076 0.00000 0.00000 177 4YY 0.00000 -0.00124 -0.00298 0.00000 0.00000 178 4ZZ 0.00000 -0.01126 0.00210 0.00000 0.00000 179 4XY 0.02240 0.00000 -0.00001 -0.01428 0.00449 180 4XZ 0.00000 -0.00619 -0.00290 0.00000 0.00000 181 4YZ -0.01222 0.00000 0.00000 0.00753 -0.00281 182 20 H 1S 0.00000 -0.06748 0.01463 -0.00001 0.00000 183 2S -0.00003 -1.49653 -0.00264 -0.00011 0.00001 184 21 H 1S 0.00000 -0.05258 0.01378 -0.00001 0.00000 185 2S -0.00003 -1.20896 0.27790 -0.00023 -0.00008 186 22 H 1S 0.00095 0.02634 0.01175 0.00954 0.03218 187 2S 0.11826 -0.10987 0.21337 0.52529 0.92819 188 23 H 1S -0.00095 0.02634 0.01174 -0.00955 -0.03218 189 2S -0.11822 -0.10978 0.21272 -0.52555 -0.92827 51 52 53 54 55 V V V V V Eigenvalues -- 0.16358 0.16520 0.18413 0.18544 0.19513 1 1 C 1S 0.03469 0.00247 -0.00145 0.03892 0.05990 2 2S -0.03225 -0.05429 0.00233 -0.07110 -0.11884 3 2PX -0.00839 0.02463 -0.03971 0.05659 -0.05579 4 2PY 0.07218 0.01298 -0.01550 0.04965 0.04348 5 2PZ -0.00527 -0.02759 -0.00480 0.00178 -0.07273 6 3S -0.70138 0.01724 0.07481 -0.16959 -0.54990 7 3PX 0.01536 0.05416 0.02108 0.12559 -0.05913 8 3PY 0.35355 0.04085 -0.05041 0.33640 0.41642 9 3PZ 0.06206 -0.09420 -0.04055 -0.27135 -0.55870 10 4XX -0.00424 0.00546 -0.00046 -0.00051 -0.00091 11 4YY -0.00208 -0.00576 -0.00093 0.00716 0.01195 12 4ZZ 0.01215 -0.01188 0.00319 0.00846 -0.00024 13 4XY -0.00047 0.00829 -0.00055 -0.00187 0.00135 14 4XZ 0.00089 -0.00037 0.00285 -0.00054 -0.00030 15 4YZ 0.00633 0.00268 -0.00561 0.00302 0.00678 16 2 C 1S -0.10308 0.02653 -0.01481 -0.03222 -0.04203 17 2S 0.11422 -0.02811 0.01071 0.06861 0.08460 18 2PX -0.01098 -0.15090 -0.03494 -0.05181 0.04118 19 2PY -0.04526 -0.02385 0.01253 -0.06257 -0.10680 20 2PZ -0.02603 0.01262 -0.06756 0.05356 0.05780 21 3S 1.75355 -0.41271 0.26790 0.36782 0.45868 22 3PX -0.02904 -0.45809 -0.06202 -0.22964 0.22745 23 3PY -0.24107 -0.14261 0.14087 -0.45110 -0.65519 24 3PZ -0.04877 0.09450 -0.25296 -0.09528 0.20113 25 4XX -0.00760 0.01178 -0.00063 0.00599 0.00100 26 4YY -0.00041 -0.00564 -0.00019 0.00323 -0.00039 27 4ZZ -0.01001 -0.00080 -0.00283 -0.01277 -0.00648 28 4XY 0.00042 0.01400 0.00560 0.00806 -0.00921 29 4XZ -0.00409 -0.00112 -0.00307 0.00289 -0.00020 30 4YZ 0.00202 0.00208 0.00462 0.00003 -0.00481 31 3 C 1S -0.10308 0.02652 -0.01481 0.03222 0.04203 32 2S 0.11423 -0.02810 0.01071 -0.06861 -0.08460 33 2PX -0.01098 -0.15090 -0.03495 0.05180 -0.04117 34 2PY 0.04525 0.02384 -0.01253 -0.06257 -0.10680 35 2PZ -0.02602 0.01264 -0.06756 -0.05357 -0.05780 36 3S 1.75355 -0.41273 0.26791 -0.36776 -0.45868 37 3PX -0.02906 -0.45812 -0.06204 0.22962 -0.22744 38 3PY 0.24107 0.14262 -0.14085 -0.45111 -0.65518 39 3PZ -0.04871 0.09457 -0.25296 0.09525 -0.20116 40 4XX -0.00760 0.01178 -0.00063 -0.00599 -0.00100 41 4YY -0.00040 -0.00564 -0.00019 -0.00323 0.00039 42 4ZZ -0.01001 -0.00080 -0.00283 0.01277 0.00648 43 4XY -0.00042 -0.01400 -0.00560 0.00806 -0.00921 44 4XZ -0.00409 -0.00112 -0.00307 -0.00289 0.00020 45 4YZ -0.00202 -0.00208 -0.00462 0.00003 -0.00482 46 4 C 1S 0.03470 0.00248 -0.00145 -0.03892 -0.05990 47 2S -0.03226 -0.05431 0.00233 0.07109 0.11885 48 2PX -0.00839 0.02464 -0.03971 -0.05659 0.05579 49 2PY -0.07219 -0.01299 0.01550 0.04965 0.04348 50 2PZ -0.00528 -0.02760 -0.00480 -0.00177 0.07273 51 3S -0.70151 0.01707 0.07478 0.16959 0.54990 52 3PX 0.01537 0.05418 0.02109 -0.12560 0.05913 53 3PY -0.35357 -0.04089 0.05039 0.33638 0.41639 54 3PZ 0.06199 -0.09428 -0.04055 0.27138 0.55873 55 4XX -0.00424 0.00546 -0.00046 0.00051 0.00091 56 4YY -0.00208 -0.00576 -0.00093 -0.00716 -0.01195 57 4ZZ 0.01215 -0.01188 0.00319 -0.00846 0.00024 58 4XY 0.00047 -0.00829 0.00055 -0.00187 0.00135 59 4XZ 0.00089 -0.00037 0.00285 0.00054 0.00030 60 4YZ -0.00633 -0.00268 0.00561 0.00302 0.00678 61 5 C 1S 0.03130 -0.03955 -0.01455 0.06617 -0.03533 62 2S -0.02624 0.06795 0.02612 -0.07943 0.02314 63 2PX -0.13087 -0.14091 -0.10845 -0.02259 -0.00741 64 2PY 0.02678 -0.05549 -0.02102 -0.02855 0.00900 65 2PZ 0.01425 -0.08195 -0.09116 0.14152 -0.01565 66 3S -0.62283 0.55461 0.24536 -1.06084 0.86478 67 3PX -0.33612 -0.26910 -0.33356 -0.14552 0.14672 68 3PY 0.27861 -0.17879 -0.13928 -0.01866 0.36889 69 3PZ -0.01945 -0.28413 -0.21860 0.46693 -0.02461 70 4XX 0.00398 -0.01219 -0.00264 0.00039 -0.00253 71 4YY -0.00598 0.00766 0.00502 0.01285 -0.00242 72 4ZZ 0.00517 0.00253 0.00073 0.00474 0.00172 73 4XY -0.01263 -0.01504 -0.01008 -0.00009 -0.00079 74 4XZ 0.00974 0.00914 0.00846 0.00177 0.00410 75 4YZ -0.00738 -0.01076 0.00164 -0.00457 -0.00070 76 6 H 1S 0.01288 -0.03840 -0.02305 0.03983 0.00162 77 2S 0.35722 -0.67631 -0.47046 0.98357 -0.23135 78 7 C 1S 0.03130 -0.03956 -0.01454 -0.06617 0.03533 79 2S -0.02624 0.06795 0.02612 0.07943 -0.02314 80 2PX -0.13086 -0.14091 -0.10845 0.02258 0.00742 81 2PY -0.02679 0.05549 0.02101 -0.02854 0.00900 82 2PZ 0.01423 -0.08196 -0.09116 -0.14153 0.01565 83 3S -0.62275 0.55470 0.24531 1.06087 -0.86481 84 3PX -0.33610 -0.26907 -0.33355 0.14548 -0.14671 85 3PY -0.27864 0.17877 0.13926 -0.01862 0.36888 86 3PZ -0.01952 -0.28419 -0.21860 -0.46696 0.02463 87 4XX 0.00398 -0.01219 -0.00264 -0.00039 0.00253 88 4YY -0.00598 0.00765 0.00502 -0.01285 0.00242 89 4ZZ 0.00518 0.00253 0.00073 -0.00474 -0.00172 90 4XY 0.01263 0.01504 0.01008 -0.00008 -0.00079 91 4XZ 0.00974 0.00914 0.00846 -0.00177 -0.00410 92 4YZ 0.00738 0.01076 -0.00164 -0.00457 -0.00069 93 8 H 1S 0.01289 -0.03840 -0.02305 -0.03984 -0.00162 94 2S 0.35717 -0.67637 -0.47040 -0.98363 0.23139 95 9 H 1S -0.01357 -0.02532 0.00028 0.01132 0.05181 96 2S -0.89752 -0.03379 0.02526 0.61458 0.94972 97 10 H 1S -0.01358 -0.02533 0.00028 -0.01132 -0.05181 98 2S -0.89754 -0.03379 0.02525 -0.61458 -0.94972 99 11 C 1S 0.04114 -0.00659 0.02327 0.04873 -0.08349 100 2S -0.02992 0.00676 -0.00985 -0.03504 0.08936 101 2PX -0.03677 -0.17339 -0.06257 -0.09318 0.04718 102 2PY -0.03883 0.00476 -0.03680 0.02840 -0.07505 103 2PZ -0.06503 0.05163 0.03296 -0.11875 -0.01688 104 3S -0.77938 0.06122 -0.49134 -0.99595 1.26204 105 3PX 0.03541 -0.46532 0.02012 -0.24782 0.17699 106 3PY -0.30347 0.02157 -0.12417 0.41178 -0.23311 107 3PZ -0.25375 0.27891 0.08218 -0.47727 0.01848 108 4XX 0.01298 -0.01049 0.00078 0.00146 -0.00150 109 4YY -0.00283 0.00063 0.00234 0.00667 -0.01872 110 4ZZ -0.00030 0.01030 0.00467 0.00001 -0.00267 111 4XY -0.00630 0.00976 -0.00052 -0.00247 0.00245 112 4XZ -0.00572 0.00479 -0.00352 0.00108 0.00498 113 4YZ 0.00626 -0.00988 -0.00692 -0.00368 -0.00247 114 12 H 1S -0.02062 0.06542 0.02965 -0.01333 -0.02091 115 2S 0.04091 0.36243 0.34622 -0.27982 -0.45731 116 13 H 1S 0.02039 0.00990 -0.01111 0.00524 0.00344 117 2S 0.57281 0.33947 0.21313 0.75126 -0.52928 118 14 C 1S 0.04115 -0.00657 0.02327 -0.04872 0.08349 119 2S -0.02993 0.00675 -0.00986 0.03504 -0.08936 120 2PX -0.03678 -0.17340 -0.06258 0.09316 -0.04717 121 2PY 0.03882 -0.00478 0.03680 0.02840 -0.07505 122 2PZ -0.06502 0.05164 0.03296 0.11876 0.01687 123 3S -0.77957 0.06089 -0.49150 0.99588 -1.26201 124 3PX 0.03539 -0.46534 0.02009 0.24780 -0.17699 125 3PY 0.30343 -0.02167 0.12413 0.41178 -0.23312 126 3PZ -0.25369 0.27896 0.08218 0.47731 -0.01850 127 4XX 0.01297 -0.01049 0.00078 -0.00146 0.00150 128 4YY -0.00283 0.00063 0.00234 -0.00667 0.01872 129 4ZZ -0.00030 0.01030 0.00467 -0.00001 0.00267 130 4XY 0.00630 -0.00976 0.00052 -0.00247 0.00245 131 4XZ -0.00572 0.00479 -0.00352 -0.00108 -0.00498 132 4YZ -0.00626 0.00988 0.00692 -0.00368 -0.00247 133 15 H 1S -0.02063 0.06542 0.02965 0.01334 0.02091 134 2S 0.04100 0.36256 0.34626 0.27989 0.45728 135 16 H 1S 0.02039 0.00990 -0.01111 -0.00524 -0.00344 136 2S 0.57285 0.33957 0.21320 -0.75121 0.52927 137 17 O 1S -0.01293 0.03035 0.02423 -0.01129 0.00689 138 2S 0.01383 -0.06607 -0.03204 0.01145 0.00094 139 2PX -0.02712 -0.10446 -0.09410 -0.03071 -0.00065 140 2PY 0.03395 -0.02098 -0.05007 0.04874 -0.04501 141 2PZ 0.08125 0.10092 -0.00879 0.01835 -0.00603 142 3S 0.19393 -0.30380 -0.34124 0.16379 -0.12321 143 3PX -0.03055 -0.14606 -0.22134 -0.06659 0.01717 144 3PY 0.08750 -0.05172 -0.09931 0.07673 -0.08118 145 3PZ 0.10768 0.20934 -0.03991 -0.00417 -0.03028 146 4XX -0.00340 0.00612 0.00139 -0.00835 0.01049 147 4YY -0.00868 -0.00017 0.00687 -0.00124 -0.00045 148 4ZZ -0.00250 0.00440 0.01481 -0.00666 0.00724 149 4XY 0.00476 -0.00726 0.00365 -0.00399 0.00256 150 4XZ -0.00402 0.00067 -0.00230 0.00499 -0.00262 151 4YZ -0.00335 -0.00780 0.00522 0.00300 -0.00255 152 18 O 1S -0.01293 0.03034 0.02423 0.01129 -0.00689 153 2S 0.01383 -0.06607 -0.03204 -0.01146 -0.00094 154 2PX -0.02712 -0.10447 -0.09410 0.03070 0.00066 155 2PY -0.03395 0.02098 0.05006 0.04874 -0.04501 156 2PZ 0.08125 0.10093 -0.00879 -0.01834 0.00603 157 3S 0.19398 -0.30376 -0.34123 -0.16383 0.12323 158 3PX -0.03055 -0.14607 -0.22134 0.06657 -0.01716 159 3PY -0.08751 0.05171 0.09930 0.07674 -0.08118 160 3PZ 0.10770 0.20935 -0.03991 0.00418 0.03027 161 4XX -0.00340 0.00612 0.00139 0.00835 -0.01049 162 4YY -0.00868 -0.00017 0.00687 0.00124 0.00045 163 4ZZ -0.00251 0.00440 0.01481 0.00666 -0.00724 164 4XY -0.00476 0.00726 -0.00365 -0.00399 0.00256 165 4XZ -0.00402 0.00067 -0.00230 -0.00499 0.00262 166 4YZ 0.00335 0.00780 -0.00522 0.00300 -0.00254 167 19 C 1S 0.03311 0.02153 -0.01078 0.00000 0.00000 168 2S -0.05589 -0.03895 0.00945 0.00000 0.00000 169 2PX -0.11115 -0.06572 0.31650 0.00001 0.00000 170 2PY -0.00001 -0.00001 0.00000 0.07132 -0.01562 171 2PZ 0.05501 -0.21351 0.28820 0.00000 0.00000 172 3S -0.35326 -0.42376 0.07518 -0.00001 0.00000 173 3PX -0.38232 -0.16740 0.87072 0.00002 -0.00001 174 3PY -0.00003 -0.00003 0.00000 0.28250 -0.18864 175 3PZ 0.10307 -0.56074 0.72581 0.00000 -0.00001 176 4XX -0.00396 -0.01317 0.00208 0.00000 0.00000 177 4YY 0.01139 0.01031 0.00221 0.00000 0.00000 178 4ZZ -0.00426 0.00438 -0.00757 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 -0.00705 0.00384 180 4XZ -0.00766 0.00355 0.00487 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00703 -0.00257 182 20 H 1S -0.02287 -0.04437 0.03614 0.00000 0.00000 183 2S -0.20087 -0.31754 1.35032 0.00003 -0.00001 184 21 H 1S -0.01189 0.02187 -0.05335 0.00000 0.00000 185 2S 0.11647 0.95513 -1.23098 0.00000 0.00002 186 22 H 1S 0.01863 -0.03371 0.03316 -0.04202 -0.02691 187 2S 0.47171 0.12927 0.01101 -0.58373 -1.01462 188 23 H 1S 0.01863 -0.03371 0.03316 0.04202 0.02691 189 2S 0.47158 0.12910 0.01098 0.58372 1.01461 56 57 58 59 60 V V V V V Eigenvalues -- 0.20679 0.21161 0.22474 0.22840 0.23841 1 1 C 1S 0.00551 0.03081 0.04808 -0.00780 -0.01968 2 2S 0.01812 -0.06651 -0.03921 0.01923 0.00971 3 2PX 0.01410 -0.01099 0.01097 -0.01475 0.05461 4 2PY 0.04631 0.11508 0.05042 0.00750 -0.06089 5 2PZ -0.05187 -0.06890 0.22439 0.01381 -0.06036 6 3S -0.22483 -0.72190 -0.98323 0.07805 0.44187 7 3PX 0.14323 -0.01307 -0.04063 -0.11159 0.05608 8 3PY 0.14039 0.44355 0.30366 0.00084 -0.17654 9 3PZ -0.16209 -0.22208 0.88796 0.06056 -0.17379 10 4XX -0.00261 0.00714 -0.00430 -0.00004 0.00177 11 4YY 0.00651 0.00161 -0.00682 -0.00208 -0.00302 12 4ZZ 0.00198 -0.01219 0.01975 0.00244 -0.00352 13 4XY 0.01335 -0.00714 0.00222 -0.00148 0.00717 14 4XZ 0.00538 0.00146 -0.00129 -0.00204 0.00064 15 4YZ 0.00020 0.00874 0.02568 -0.00093 -0.01354 16 2 C 1S 0.00880 0.01994 -0.05629 0.02249 -0.02709 17 2S 0.00003 -0.01639 0.04635 -0.04285 0.01062 18 2PX -0.26640 0.06514 -0.05640 0.05295 -0.01279 19 2PY -0.06339 -0.17720 0.16666 0.03953 -0.01113 20 2PZ 0.01980 0.15885 0.20945 0.04927 -0.18156 21 3S -0.19700 -0.32875 1.06694 -0.30066 0.52170 22 3PX -0.99063 0.22410 -0.29496 0.18169 -0.36647 23 3PY -0.39003 -0.76085 0.78032 0.31639 -0.00396 24 3PZ 0.11198 0.71524 0.85607 -0.00917 -0.66078 25 4XX -0.00405 0.00742 0.00022 0.01374 -0.01120 26 4YY 0.00385 -0.00307 0.00509 -0.00569 0.00083 27 4ZZ 0.00286 -0.00240 -0.01530 -0.00554 0.00294 28 4XY 0.00744 -0.00544 0.00490 -0.01339 0.00494 29 4XZ -0.00660 0.00380 0.00042 0.00720 -0.00500 30 4YZ -0.00133 -0.00411 -0.01589 0.00514 0.00839 31 3 C 1S 0.00880 0.01994 -0.05629 -0.02249 -0.02709 32 2S 0.00003 -0.01640 0.04635 0.04285 0.01062 33 2PX -0.26641 0.06513 -0.05640 -0.05295 -0.01279 34 2PY 0.06338 0.17719 -0.16667 0.03953 0.01114 35 2PZ 0.01979 0.15886 0.20944 -0.04926 -0.18156 36 3S -0.19696 -0.32875 1.06697 0.30066 0.52170 37 3PX -0.99064 0.22410 -0.29496 -0.18166 -0.36646 38 3PY 0.39001 0.76080 -0.78037 0.31637 0.00398 39 3PZ 0.11199 0.71528 0.85601 0.00921 -0.66080 40 4XX -0.00405 0.00742 0.00022 -0.01374 -0.01120 41 4YY 0.00385 -0.00307 0.00509 0.00569 0.00083 42 4ZZ 0.00286 -0.00240 -0.01530 0.00554 0.00294 43 4XY -0.00744 0.00544 -0.00490 -0.01339 -0.00494 44 4XZ -0.00660 0.00380 0.00041 -0.00720 -0.00500 45 4YZ 0.00133 0.00411 0.01589 0.00514 -0.00839 46 4 C 1S 0.00551 0.03080 0.04808 0.00780 -0.01968 47 2S 0.01812 -0.06651 -0.03921 -0.01923 0.00971 48 2PX 0.01410 -0.01098 0.01097 0.01475 0.05461 49 2PY -0.04630 -0.11508 -0.05044 0.00750 0.06089 50 2PZ -0.05187 -0.06890 0.22438 -0.01380 -0.06037 51 3S -0.22481 -0.72189 -0.98321 -0.07807 0.44189 52 3PX 0.14324 -0.01306 -0.04062 0.11159 0.05609 53 3PY -0.14037 -0.44354 -0.30372 0.00084 0.17653 54 3PZ -0.16207 -0.22209 0.88795 -0.06054 -0.17383 55 4XX -0.00261 0.00714 -0.00430 0.00004 0.00177 56 4YY 0.00651 0.00161 -0.00682 0.00208 -0.00303 57 4ZZ 0.00198 -0.01220 0.01975 -0.00244 -0.00352 58 4XY -0.01335 0.00714 -0.00222 -0.00148 -0.00717 59 4XZ 0.00538 0.00147 -0.00129 0.00204 0.00064 60 4YZ -0.00020 -0.00874 -0.02568 -0.00093 0.01354 61 5 C 1S 0.05457 -0.03171 0.01886 -0.06268 0.05313 62 2S -0.07605 0.03311 -0.03372 0.10215 -0.07778 63 2PX 0.06158 0.09385 0.03442 0.06958 -0.00552 64 2PY 0.07562 -0.03707 -0.01669 -0.00080 0.13692 65 2PZ -0.07250 0.07568 -0.06479 0.00475 -0.08349 66 3S -0.91433 0.67769 -0.20945 0.80013 -0.88688 67 3PX 0.21342 0.49900 -0.04921 0.19579 -0.21386 68 3PY 0.42088 -0.16373 -0.02664 0.05992 0.26795 69 3PZ -0.32708 0.24212 -0.36745 -0.12284 -0.28892 70 4XX 0.00954 -0.01148 0.00143 -0.01478 0.00857 71 4YY -0.00920 0.00641 -0.00806 -0.00726 0.00731 72 4ZZ 0.00091 0.00448 0.00872 0.00491 -0.00574 73 4XY -0.00089 0.00999 0.01991 -0.00240 0.00300 74 4XZ -0.00358 -0.00820 0.00973 0.00199 0.00108 75 4YZ -0.02274 0.00816 -0.00994 0.00225 -0.01670 76 6 H 1S -0.03586 0.01358 0.00434 -0.00638 -0.07193 77 2S 0.14850 -0.03695 -0.17264 -0.45276 0.08936 78 7 C 1S 0.05457 -0.03171 0.01886 0.06268 0.05314 79 2S -0.07605 0.03312 -0.03372 -0.10214 -0.07779 80 2PX 0.06158 0.09384 0.03442 -0.06958 -0.00552 81 2PY -0.07563 0.03706 0.01669 -0.00080 -0.13690 82 2PZ -0.07250 0.07569 -0.06479 -0.00475 -0.08350 83 3S -0.91432 0.67775 -0.20947 -0.80010 -0.88694 84 3PX 0.21341 0.49897 -0.04921 -0.19580 -0.21387 85 3PY -0.42091 0.16369 0.02663 0.05993 -0.26788 86 3PZ -0.32708 0.24215 -0.36745 0.12286 -0.28894 87 4XX 0.00954 -0.01148 0.00143 0.01478 0.00857 88 4YY -0.00920 0.00641 -0.00806 0.00726 0.00731 89 4ZZ 0.00091 0.00448 0.00872 -0.00491 -0.00574 90 4XY 0.00089 -0.00999 -0.01991 -0.00240 -0.00300 91 4XZ -0.00358 -0.00820 0.00973 -0.00199 0.00108 92 4YZ 0.02274 -0.00816 0.00993 0.00225 0.01670 93 8 H 1S -0.03586 0.01358 0.00434 0.00638 -0.07193 94 2S 0.14853 -0.03695 -0.17262 0.45277 0.08935 95 9 H 1S 0.01123 -0.02826 0.03617 0.00918 -0.00499 96 2S -0.31722 -0.76601 0.46469 -0.39376 -0.16693 97 10 H 1S 0.01123 -0.02826 0.03617 -0.00918 -0.00498 98 2S -0.31721 -0.76603 0.46470 0.39378 -0.16693 99 11 C 1S -0.04842 -0.01308 -0.00109 -0.02652 0.01073 100 2S 0.02385 0.01287 -0.00738 0.01164 -0.02902 101 2PX 0.00429 -0.04630 -0.00998 -0.16322 0.04420 102 2PY 0.09139 0.00598 0.04872 -0.18405 0.01069 103 2PZ 0.09706 -0.00602 0.01872 -0.17383 0.00696 104 3S 1.05389 0.24506 0.12886 0.56089 -0.13044 105 3PX -0.36790 -0.37609 0.03570 -0.72593 0.19501 106 3PY 0.29325 -0.02410 0.14599 -0.90464 -0.07618 107 3PZ 0.40554 -0.02843 -0.10599 -0.66706 0.10327 108 4XX -0.00113 -0.01234 0.00380 0.00896 0.01266 109 4YY -0.00562 0.00176 -0.00798 -0.01400 -0.00646 110 4ZZ -0.00414 0.01139 0.00143 0.00286 -0.00969 111 4XY 0.01130 0.00009 0.01774 -0.00556 -0.01084 112 4XZ 0.01928 0.00606 -0.01107 0.00313 0.00021 113 4YZ -0.01095 0.00905 0.00134 -0.00505 -0.00477 114 12 H 1S 0.01798 0.01603 0.02447 -0.00727 -0.02011 115 2S 0.01326 -0.07344 -0.02678 -0.55497 0.10083 116 13 H 1S 0.05848 0.00570 0.01673 0.06848 0.00227 117 2S -0.37137 0.17945 -0.04043 1.28494 -0.09535 118 14 C 1S -0.04842 -0.01308 -0.00109 0.02652 0.01073 119 2S 0.02385 0.01287 -0.00738 -0.01164 -0.02902 120 2PX 0.00430 -0.04630 -0.00999 0.16322 0.04421 121 2PY -0.09139 -0.00597 -0.04872 -0.18406 -0.01069 122 2PZ 0.09706 -0.00602 0.01871 0.17381 0.00697 123 3S 1.05393 0.24508 0.12886 -0.56091 -0.13040 124 3PX -0.36788 -0.37610 0.03567 0.72594 0.19501 125 3PY -0.29329 0.02414 -0.14599 -0.90466 0.07621 126 3PZ 0.40555 -0.02842 -0.10603 0.66699 0.10332 127 4XX -0.00113 -0.01234 0.00380 -0.00896 0.01266 128 4YY -0.00562 0.00176 -0.00798 0.01400 -0.00646 129 4ZZ -0.00414 0.01139 0.00143 -0.00286 -0.00969 130 4XY -0.01130 -0.00009 -0.01774 -0.00556 0.01084 131 4XZ 0.01928 0.00606 -0.01108 -0.00313 0.00021 132 4YZ 0.01095 -0.00906 -0.00134 -0.00505 0.00477 133 15 H 1S 0.01798 0.01603 0.02447 0.00727 -0.02011 134 2S 0.01327 -0.07342 -0.02682 0.55495 0.10087 135 16 H 1S 0.05848 0.00571 0.01673 -0.06848 0.00227 136 2S -0.37143 0.17946 -0.04038 -1.28493 -0.09538 137 17 O 1S -0.04487 0.03069 0.01416 -0.00637 0.03669 138 2S 0.04502 -0.03763 -0.01173 -0.00174 -0.03839 139 2PX 0.08025 0.00566 0.07973 -0.07247 0.17568 140 2PY 0.09028 -0.12459 -0.05293 -0.00459 -0.21291 141 2PZ -0.05233 -0.10472 -0.00737 0.02630 -0.02676 142 3S 0.67404 -0.40544 -0.21417 0.12663 -0.59546 143 3PX 0.22805 0.04007 0.13949 -0.08081 0.33048 144 3PY 0.16891 -0.24346 -0.16767 0.02705 -0.49968 145 3PZ -0.10176 -0.18911 -0.02400 0.05493 -0.07799 146 4XX -0.01946 0.01737 0.00367 0.00148 0.00713 147 4YY -0.01783 0.01012 0.00439 -0.00577 0.01136 148 4ZZ -0.02034 0.00987 0.01032 -0.00829 0.02228 149 4XY 0.00442 -0.00506 -0.00787 0.00198 -0.00651 150 4XZ 0.00000 0.00456 0.00571 -0.00023 0.01364 151 4YZ -0.00504 0.00749 0.00042 -0.00044 -0.00378 152 18 O 1S -0.04487 0.03069 0.01416 0.00637 0.03669 153 2S 0.04502 -0.03763 -0.01173 0.00173 -0.03839 154 2PX 0.08026 0.00565 0.07973 0.07247 0.17567 155 2PY -0.09028 0.12459 0.05294 -0.00459 0.21291 156 2PZ -0.05233 -0.10472 -0.00737 -0.02630 -0.02675 157 3S 0.67402 -0.40548 -0.21419 -0.12666 -0.59545 158 3PX 0.22806 0.04006 0.13950 0.08080 0.33046 159 3PY -0.16889 0.24348 0.16768 0.02706 0.49967 160 3PZ -0.10176 -0.18912 -0.02401 -0.05493 -0.07797 161 4XX -0.01946 0.01737 0.00367 -0.00148 0.00713 162 4YY -0.01783 0.01012 0.00439 0.00577 0.01136 163 4ZZ -0.02034 0.00987 0.01032 0.00829 0.02228 164 4XY -0.00443 0.00506 0.00787 0.00198 0.00651 165 4XZ 0.00000 0.00456 0.00571 0.00023 0.01364 166 4YZ 0.00504 -0.00749 -0.00042 -0.00044 0.00378 167 19 C 1S 0.02050 -0.07675 -0.03853 0.00000 -0.10142 168 2S -0.04598 0.13121 0.07440 0.00000 0.13136 169 2PX -0.01243 0.12960 0.12510 0.00000 0.09564 170 2PY 0.00000 0.00000 0.00000 0.07965 0.00000 171 2PZ 0.17323 -0.05360 -0.05635 0.00000 -0.19835 172 3S -0.14594 0.98467 0.43932 0.00000 1.46925 173 3PX -0.06954 0.53551 0.35913 0.00000 0.53792 174 3PY 0.00001 0.00002 0.00002 0.21168 -0.00002 175 3PZ 0.39414 -0.20231 -0.25977 -0.00001 -0.83566 176 4XX 0.00000 0.00702 -0.00118 0.00000 0.00874 177 4YY -0.00178 -0.01434 -0.00560 0.00000 -0.02434 178 4ZZ 0.00123 0.00314 0.00824 0.00000 0.01292 179 4XY 0.00000 0.00000 0.00000 -0.00054 0.00000 180 4XZ -0.01356 0.01767 0.00631 0.00000 0.02150 181 4YZ 0.00000 0.00000 0.00000 0.00521 0.00000 182 20 H 1S 0.01375 0.02806 0.01606 0.00000 0.05222 183 2S 0.25445 0.00575 0.12556 0.00000 -0.42544 184 21 H 1S -0.00199 0.00017 0.02538 0.00000 0.04498 185 2S -0.38814 -0.35429 -0.00916 0.00001 0.15315 186 22 H 1S 0.01159 -0.02762 -0.04129 -0.01070 0.02760 187 2S 0.33434 0.75698 -0.38584 0.08892 -0.05451 188 23 H 1S 0.01159 -0.02762 -0.04129 0.01070 0.02760 189 2S 0.33438 0.75700 -0.38584 -0.08893 -0.05455 61 62 63 64 65 V V V V V Eigenvalues -- 0.23983 0.25682 0.28436 0.31690 0.34493 1 1 C 1S 0.00098 0.00768 -0.04656 0.00589 0.02167 2 2S -0.00432 0.00340 0.06351 0.00369 -0.00620 3 2PX 0.05714 0.03789 0.01717 -0.00120 -0.16358 4 2PY -0.01776 0.02532 0.07655 -0.11511 0.00323 5 2PZ -0.09862 0.13778 -0.09561 -0.13257 0.07282 6 3S -0.08459 -0.14101 1.33113 -0.47152 -0.67811 7 3PX 0.18443 0.04080 -0.04477 -0.04327 -0.44031 8 3PY -0.02436 -0.02545 1.03356 -0.88846 -0.17034 9 3PZ -0.48769 0.72537 -0.32673 -0.80426 0.55752 10 4XX -0.00244 0.00250 -0.00932 0.00338 0.00197 11 4YY 0.00385 -0.00378 -0.01028 0.01297 0.00251 12 4ZZ -0.00189 0.00448 0.02027 -0.01302 -0.00176 13 4XY -0.00184 -0.00226 -0.00171 -0.00214 0.00143 14 4XZ 0.00827 0.00687 -0.00436 -0.00258 -0.01271 15 4YZ 0.00556 -0.00690 0.00159 0.00618 -0.00293 16 2 C 1S 0.02444 -0.02201 -0.07373 0.04098 -0.00973 17 2S -0.01418 0.01348 0.08174 -0.00968 -0.00817 18 2PX -0.07074 -0.02588 0.07184 0.04410 0.29769 19 2PY 0.00875 -0.00755 0.10298 -0.05485 0.00723 20 2PZ 0.01880 0.00237 -0.10614 -0.06320 0.07758 21 3S -0.61336 0.67079 1.44615 -1.30152 0.42905 22 3PX 0.03172 0.12086 0.27109 0.20947 1.44090 23 3PY 0.08332 -0.00163 0.40104 -0.50057 0.32320 24 3PZ -0.04606 0.21554 -0.81423 -0.26911 0.49552 25 4XX 0.00746 -0.00086 -0.02288 -0.01671 0.00645 26 4YY -0.01168 0.01175 0.01488 -0.00643 -0.00154 27 4ZZ 0.00751 -0.01214 0.00034 0.02589 -0.00376 28 4XY -0.01199 -0.01938 -0.00286 -0.00885 -0.01300 29 4XZ -0.00676 -0.00334 0.00040 0.00617 0.01706 30 4YZ 0.00769 -0.01140 0.02025 -0.00562 -0.00774 31 3 C 1S -0.02444 0.02202 0.07373 -0.04098 0.00973 32 2S 0.01418 -0.01349 -0.08174 0.00968 0.00817 33 2PX 0.07074 0.02587 -0.07184 -0.04410 -0.29768 34 2PY 0.00876 -0.00754 0.10297 -0.05486 0.00723 35 2PZ -0.01881 -0.00235 0.10614 0.06320 -0.07759 36 3S 0.61336 -0.67081 -1.44611 1.30153 -0.42906 37 3PX -0.03173 -0.12088 -0.27111 -0.20945 -1.44089 38 3PY 0.08335 -0.00160 0.40098 -0.50061 0.32321 39 3PZ 0.04603 -0.21548 0.81426 0.26908 -0.49553 40 4XX -0.00746 0.00086 0.02288 0.01672 -0.00645 41 4YY 0.01168 -0.01175 -0.01488 0.00643 0.00154 42 4ZZ -0.00751 0.01214 -0.00034 -0.02589 0.00376 43 4XY -0.01199 -0.01938 -0.00286 -0.00885 -0.01299 44 4XZ 0.00676 0.00334 -0.00040 -0.00617 -0.01706 45 4YZ 0.00769 -0.01140 0.02025 -0.00562 -0.00774 46 4 C 1S -0.00098 -0.00768 0.04656 -0.00589 -0.02167 47 2S 0.00432 -0.00340 -0.06351 -0.00370 0.00619 48 2PX -0.05713 -0.03789 -0.01717 0.00120 0.16358 49 2PY -0.01777 0.02532 0.07654 -0.11512 0.00324 50 2PZ 0.09861 -0.13777 0.09562 0.13256 -0.07282 51 3S 0.08462 0.14095 -1.33115 0.47152 0.67814 52 3PX -0.18443 -0.04080 0.04475 0.04328 0.44031 53 3PY -0.02438 -0.02544 1.03354 -0.88851 -0.17029 54 3PZ 0.48766 -0.72535 0.32679 0.80422 -0.55755 55 4XX 0.00244 -0.00250 0.00932 -0.00338 -0.00197 56 4YY -0.00385 0.00378 0.01028 -0.01298 -0.00251 57 4ZZ 0.00189 -0.00448 -0.02027 0.01302 0.00176 58 4XY -0.00184 -0.00226 -0.00171 -0.00214 0.00143 59 4XZ -0.00828 -0.00687 0.00436 0.00258 0.01271 60 4YZ 0.00556 -0.00690 0.00160 0.00618 -0.00293 61 5 C 1S 0.02055 -0.05837 0.05408 0.03181 -0.02779 62 2S -0.03732 0.07049 -0.04935 -0.06522 0.04872 63 2PX -0.00012 -0.02899 -0.04618 0.26753 0.13032 64 2PY -0.05429 0.33793 0.04376 0.05024 -0.18893 65 2PZ 0.09994 0.15012 -0.11852 0.00158 0.23367 66 3S -0.33268 0.97709 -1.05083 -0.26751 0.40392 67 3PX -0.16325 -0.22585 -0.38341 1.10024 0.31076 68 3PY -0.25387 1.34309 -0.08597 0.20808 -0.73485 69 3PZ 0.40629 0.54663 -0.39210 0.17103 0.83842 70 4XX -0.00141 0.00852 0.01262 0.01882 -0.00287 71 4YY 0.00631 -0.02651 0.00007 -0.00101 0.00974 72 4ZZ 0.00329 0.01425 -0.00442 -0.01653 -0.00703 73 4XY -0.00141 0.00196 0.00379 -0.00480 0.00167 74 4XZ 0.00078 0.00520 0.00175 -0.01447 -0.00616 75 4YZ -0.00160 -0.00434 0.00544 -0.00056 0.00203 76 6 H 1S 0.02599 0.05049 -0.00768 -0.03136 0.00213 77 2S 0.47671 0.84991 -0.03031 0.30231 0.37443 78 7 C 1S -0.02055 0.05837 -0.05408 -0.03181 0.02779 79 2S 0.03732 -0.07049 0.04934 0.06523 -0.04872 80 2PX 0.00013 0.02900 0.04618 -0.26754 -0.13031 81 2PY -0.05429 0.33794 0.04376 0.05025 -0.18893 82 2PZ -0.09994 -0.15010 0.11851 -0.00158 -0.23368 83 3S 0.33268 -0.97706 1.05081 0.26753 -0.40390 84 3PX 0.16325 0.22588 0.38340 -1.10025 -0.31076 85 3PY -0.25385 1.34312 -0.08598 0.20809 -0.73481 86 3PZ -0.40630 -0.54658 0.39208 -0.17104 -0.83843 87 4XX 0.00141 -0.00852 -0.01262 -0.01882 0.00287 88 4YY -0.00630 0.02651 -0.00007 0.00101 -0.00974 89 4ZZ -0.00329 -0.01425 0.00442 0.01653 0.00703 90 4XY -0.00141 0.00196 0.00379 -0.00480 0.00167 91 4XZ -0.00078 -0.00520 -0.00175 0.01447 0.00616 92 4YZ -0.00160 -0.00434 0.00544 -0.00056 0.00203 93 8 H 1S -0.02599 -0.05049 0.00768 0.03136 -0.00212 94 2S -0.47672 -0.84992 0.03030 -0.30232 -0.37443 95 9 H 1S 0.06795 -0.05938 -0.05756 0.04246 0.00230 96 2S -0.11490 0.08397 -0.05370 0.12110 -0.11326 97 10 H 1S -0.06795 0.05938 0.05756 -0.04246 -0.00230 98 2S 0.11487 -0.08399 0.05371 -0.12108 0.11325 99 11 C 1S -0.00886 0.00186 -0.05130 0.01109 -0.01526 100 2S 0.00565 0.00117 0.03735 0.04042 -0.00439 101 2PX 0.02834 -0.04982 -0.19947 -0.14666 -0.10697 102 2PY -0.29395 -0.03549 0.02833 -0.01226 0.12557 103 2PZ 0.16762 0.05776 0.09170 -0.00024 0.14509 104 3S 0.19865 -0.03911 0.99364 -0.58072 0.49721 105 3PX 0.17455 -0.13991 -1.01762 -0.05330 -0.57738 106 3PY -1.13502 -0.10854 -0.12556 0.11108 0.46444 107 3PZ 0.66352 0.23336 0.46474 -0.17984 0.81101 108 4XX 0.01306 0.00155 -0.01464 -0.00722 0.00464 109 4YY -0.02039 -0.00200 -0.00124 0.00007 0.00678 110 4ZZ 0.00899 0.00353 0.00887 0.01029 -0.01101 111 4XY 0.00001 -0.00309 -0.00510 -0.00049 -0.00105 112 4XZ -0.00146 -0.00001 0.00862 -0.01270 0.01625 113 4YZ 0.00557 -0.00003 0.00592 -0.00127 -0.00321 114 12 H 1S 0.05968 0.01145 0.04314 0.03991 -0.02372 115 2S 1.19434 0.31118 0.22976 0.08230 0.41135 116 13 H 1S 0.02648 0.00845 -0.01002 -0.03458 0.04855 117 2S -0.08832 0.09587 0.20635 0.39861 -0.20045 118 14 C 1S 0.00886 -0.00186 0.05130 -0.01109 0.01526 119 2S -0.00565 -0.00116 -0.03735 -0.04042 0.00439 120 2PX -0.02834 0.04981 0.19947 0.14666 0.10696 121 2PY -0.29394 -0.03549 0.02834 -0.01226 0.12558 122 2PZ -0.16764 -0.05776 -0.09170 0.00023 -0.14508 123 3S -0.19867 0.03915 -0.99365 0.58071 -0.49724 124 3PX -0.17453 0.13987 1.01764 0.05330 0.57739 125 3PY -1.13498 -0.10854 -0.12552 0.11107 0.46450 126 3PZ -0.66357 -0.23335 -0.46475 0.17984 -0.81099 127 4XX -0.01306 -0.00155 0.01464 0.00722 -0.00464 128 4YY 0.02039 0.00200 0.00124 -0.00007 -0.00678 129 4ZZ -0.00899 -0.00353 -0.00887 -0.01029 0.01101 130 4XY 0.00001 -0.00309 -0.00510 -0.00049 -0.00105 131 4XZ 0.00146 0.00001 -0.00862 0.01270 -0.01625 132 4YZ 0.00557 -0.00003 0.00592 -0.00127 -0.00321 133 15 H 1S -0.05968 -0.01144 -0.04314 -0.03991 0.02372 134 2S -1.19431 -0.31117 -0.22976 -0.08230 -0.41134 135 16 H 1S -0.02648 -0.00845 0.01002 0.03457 -0.04856 136 2S 0.08832 -0.09587 -0.20636 -0.39860 0.20046 137 17 O 1S -0.00115 0.02504 -0.00391 -0.01932 0.00454 138 2S 0.00752 -0.01232 0.02878 0.03432 0.00740 139 2PX -0.04952 0.02377 0.12773 0.22806 -0.05517 140 2PY 0.03375 -0.09693 -0.02721 -0.01702 0.01064 141 2PZ 0.02760 -0.02766 -0.00046 -0.16483 0.01130 142 3S -0.01693 -0.50897 -0.04157 0.27102 -0.08904 143 3PX -0.15636 0.02107 0.18719 0.49681 -0.21261 144 3PY 0.06451 -0.27317 -0.02830 -0.06388 0.08451 145 3PZ 0.04523 -0.11844 -0.00179 -0.34740 -0.00395 146 4XX -0.00362 0.01562 -0.00117 -0.00485 0.01055 147 4YY 0.00497 0.00151 0.00706 -0.00521 0.00900 148 4ZZ -0.00026 0.01862 0.01092 -0.00408 -0.00150 149 4XY -0.00510 0.01747 0.00451 0.00596 -0.00821 150 4XZ 0.00397 0.00473 -0.00562 -0.00013 -0.00073 151 4YZ 0.00412 -0.01051 0.00382 -0.00505 0.01112 152 18 O 1S 0.00115 -0.02504 0.00391 0.01932 -0.00454 153 2S -0.00752 0.01232 -0.02878 -0.03432 -0.00740 154 2PX 0.04953 -0.02377 -0.12773 -0.22807 0.05517 155 2PY 0.03376 -0.09693 -0.02721 -0.01703 0.01064 156 2PZ -0.02760 0.02766 0.00045 0.16483 -0.01130 157 3S 0.01689 0.50899 0.04157 -0.27103 0.08902 158 3PX 0.15637 -0.02107 -0.18717 -0.49683 0.21260 159 3PY 0.06453 -0.27318 -0.02829 -0.06390 0.08452 160 3PZ -0.04523 0.11842 0.00179 0.34740 0.00396 161 4XX 0.00362 -0.01562 0.00117 0.00485 -0.01055 162 4YY -0.00497 -0.00151 -0.00706 0.00521 -0.00900 163 4ZZ 0.00026 -0.01862 -0.01092 0.00408 0.00150 164 4XY -0.00510 0.01747 0.00451 0.00596 -0.00821 165 4XZ -0.00397 -0.00472 0.00562 0.00013 0.00073 166 4YZ 0.00412 -0.01051 0.00382 -0.00505 0.01112 167 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 170 2PY 0.04541 -0.00409 -0.08641 -0.14424 -0.02398 171 2PZ -0.00001 0.00001 0.00000 0.00000 0.00000 172 3S 0.00003 0.00000 0.00003 -0.00002 0.00000 173 3PX 0.00001 0.00002 0.00001 0.00000 0.00000 174 3PY 0.29194 -0.61155 -0.23654 -0.76201 0.28884 175 3PZ -0.00002 0.00003 0.00000 0.00001 0.00000 176 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XY -0.00408 0.00550 -0.00030 0.00406 0.00372 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00523 -0.00670 -0.01463 -0.00978 0.00297 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S -0.00001 0.00003 -0.00001 0.00001 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00001 -0.00004 -0.00001 0.00000 0.00001 186 22 H 1S 0.01126 -0.01477 -0.04842 0.05841 -0.02041 187 2S -0.42242 0.53065 -0.44830 -0.22474 0.29945 188 23 H 1S -0.01126 0.01476 0.04842 -0.05841 0.02041 189 2S 0.42243 -0.53063 0.44830 0.22473 -0.29945 66 67 68 69 70 V V V V V Eigenvalues -- 0.41231 0.41458 0.48269 0.50701 0.52716 1 1 C 1S -0.02345 -0.09247 0.00660 -0.00801 -0.00274 2 2S -0.02500 0.01722 0.23101 -0.25144 -0.25801 3 2PX -0.02598 -0.03486 0.04958 0.24543 -0.29750 4 2PY 0.19276 0.08934 0.37808 -0.06464 0.07893 5 2PZ 0.12269 -0.18317 0.16633 0.01942 0.08522 6 3S 1.78245 3.49887 -0.18419 0.19217 0.44602 7 3PX -0.01706 0.06421 -0.04625 -0.17311 0.25320 8 3PY 2.33335 1.78755 -0.61125 0.13259 -0.20201 9 3PZ 0.65673 -1.80587 -0.17762 -0.00204 -0.13736 10 4XX -0.00759 0.00800 -0.01225 0.01960 0.01590 11 4YY -0.01245 -0.01406 0.06691 -0.03723 -0.02379 12 4ZZ 0.02198 0.00155 -0.02442 -0.04205 -0.05152 13 4XY 0.00112 -0.00093 0.00475 0.01621 -0.01884 14 4XZ -0.00212 -0.00227 -0.00397 -0.00018 -0.00341 15 4YZ 0.00126 0.00870 -0.01209 -0.00251 -0.00375 16 2 C 1S 0.01172 0.08795 -0.00493 0.00737 0.00111 17 2S 0.00565 -0.04536 -0.02057 -0.03364 -0.00876 18 2PX -0.08855 0.05679 0.06785 0.13322 0.02626 19 2PY 0.01617 -0.12403 -0.00140 0.04195 0.00518 20 2PZ 0.28759 -0.00001 -0.17289 -0.15965 -0.19305 21 3S -0.30232 -2.40824 0.16555 -0.08196 -0.05520 22 3PX -0.26215 0.34732 -0.06678 -0.22867 -0.17068 23 3PY -0.37250 -1.60481 0.18499 -0.22610 -0.08168 24 3PZ 1.31768 -0.55595 0.32687 0.30269 -0.00288 25 4XX 0.00310 -0.00157 0.03552 -0.00041 0.02270 26 4YY 0.00813 0.00232 -0.02117 0.00369 -0.00236 27 4ZZ -0.01487 -0.00324 -0.01502 -0.00542 -0.02030 28 4XY -0.00100 -0.01129 0.00489 0.01055 -0.00913 29 4XZ 0.00404 0.00494 0.00795 -0.00267 0.01750 30 4YZ 0.00045 0.02324 -0.03996 -0.00624 -0.02270 31 3 C 1S -0.01172 -0.08795 -0.00494 0.00737 0.00111 32 2S -0.00565 0.04536 -0.02057 -0.03364 -0.00876 33 2PX 0.08856 -0.05679 0.06785 0.13324 0.02627 34 2PY 0.01618 -0.12403 0.00141 -0.04194 -0.00517 35 2PZ -0.28759 0.00000 -0.17289 -0.15966 -0.19305 36 3S 0.30232 2.40823 0.16558 -0.08194 -0.05519 37 3PX 0.26216 -0.34728 -0.06679 -0.22870 -0.17069 38 3PY -0.37244 -1.60484 -0.18503 0.22607 0.08167 39 3PZ -1.31771 0.55586 0.32688 0.30270 -0.00286 40 4XX -0.00309 0.00157 0.03552 -0.00041 0.02270 41 4YY -0.00813 -0.00233 -0.02117 0.00369 -0.00237 42 4ZZ 0.01487 0.00324 -0.01502 -0.00542 -0.02030 43 4XY -0.00100 -0.01129 -0.00489 -0.01055 0.00913 44 4XZ -0.00404 -0.00494 0.00795 -0.00267 0.01750 45 4YZ 0.00045 0.02324 0.03996 0.00624 0.02270 46 4 C 1S 0.02345 0.09247 0.00660 -0.00801 -0.00274 47 2S 0.02500 -0.01723 0.23101 -0.25144 -0.25801 48 2PX 0.02597 0.03486 0.04959 0.24543 -0.29750 49 2PY 0.19277 0.08933 -0.37809 0.06464 -0.07894 50 2PZ -0.12268 0.18318 0.16632 0.01942 0.08522 51 3S -1.78245 -3.49887 -0.18423 0.19215 0.44602 52 3PX 0.01702 -0.06424 -0.04626 -0.17310 0.25319 53 3PY 2.33338 1.78745 0.61126 -0.13257 0.20201 54 3PZ -0.65661 1.80597 -0.17755 -0.00204 -0.13733 55 4XX 0.00759 -0.00800 -0.01225 0.01960 0.01590 56 4YY 0.01245 0.01406 0.06691 -0.03723 -0.02379 57 4ZZ -0.02198 -0.00155 -0.02442 -0.04205 -0.05152 58 4XY 0.00112 -0.00093 -0.00475 -0.01621 0.01884 59 4XZ 0.00212 0.00227 -0.00397 -0.00018 -0.00341 60 4YZ 0.00126 0.00870 0.01209 0.00251 0.00375 61 5 C 1S 0.02985 -0.06767 -0.00766 0.01323 0.01181 62 2S -0.08061 0.10806 0.06482 -0.03693 -0.06438 63 2PX 0.25732 -0.11859 0.01811 -0.09940 0.33896 64 2PY -0.05583 0.04740 -0.15062 -0.11028 0.01747 65 2PZ -0.05104 0.13245 0.18951 -0.00814 -0.02768 66 3S -0.09623 1.46060 -0.13618 -0.00943 -0.04261 67 3PX 1.07186 0.43057 -0.02978 0.31877 -0.43368 68 3PY -0.24512 0.46534 0.17494 0.06945 0.09033 69 3PZ -0.15742 0.69022 -0.33133 -0.23858 0.02362 70 4XX -0.00755 -0.00824 0.00382 0.01102 0.02093 71 4YY 0.00319 -0.00218 -0.01088 -0.03691 -0.01633 72 4ZZ 0.00520 0.01034 0.00270 0.03262 0.00925 73 4XY 0.00561 -0.00707 -0.00644 -0.01044 0.02507 74 4XZ -0.00761 -0.00511 0.01066 -0.00741 0.00865 75 4YZ -0.00162 0.00377 -0.02105 0.01368 -0.01348 76 6 H 1S 0.03838 -0.01998 -0.06500 0.04023 0.03196 77 2S -0.12075 0.11604 -0.04842 -0.23200 0.09485 78 7 C 1S -0.02985 0.06767 -0.00765 0.01323 0.01181 79 2S 0.08062 -0.10806 0.06481 -0.03694 -0.06438 80 2PX -0.25732 0.11859 0.01811 -0.09940 0.33897 81 2PY -0.05583 0.04741 0.15062 0.11028 -0.01747 82 2PZ 0.05103 -0.13245 0.18950 -0.00814 -0.02767 83 3S 0.09622 -1.46058 -0.13620 -0.00944 -0.04265 84 3PX -1.07187 -0.43056 -0.02976 0.31877 -0.43368 85 3PY -0.24514 0.46537 -0.17492 -0.06944 -0.09031 86 3PZ 0.15739 -0.69020 -0.33133 -0.23858 0.02358 87 4XX 0.00755 0.00824 0.00382 0.01102 0.02093 88 4YY -0.00319 0.00218 -0.01088 -0.03691 -0.01633 89 4ZZ -0.00520 -0.01034 0.00270 0.03262 0.00925 90 4XY 0.00561 -0.00707 0.00644 0.01044 -0.02507 91 4XZ 0.00761 0.00511 0.01066 -0.00741 0.00865 92 4YZ -0.00162 0.00377 0.02105 -0.01369 0.01348 93 8 H 1S -0.03838 0.01998 -0.06500 0.04023 0.03196 94 2S 0.12076 -0.11604 -0.04842 -0.23200 0.09485 95 9 H 1S -0.05922 -0.03783 -0.07119 0.04278 -0.01753 96 2S 0.09823 0.43544 0.12139 -0.08431 -0.04437 97 10 H 1S 0.05922 0.03783 -0.07119 0.04278 -0.01753 98 2S -0.09822 -0.43544 0.12138 -0.08431 -0.04437 99 11 C 1S 0.01509 0.03223 0.00114 0.00018 -0.00348 100 2S 0.00360 0.00413 0.02646 -0.07678 -0.02846 101 2PX 0.06910 -0.04477 -0.05537 0.02489 -0.04544 102 2PY -0.07521 0.09951 0.10187 0.17489 0.10138 103 2PZ 0.00378 0.04816 0.17084 0.00161 -0.19854 104 3S -0.53950 -1.04919 -0.06710 0.19245 0.08759 105 3PX 0.75676 0.60001 0.07164 -0.06721 0.03144 106 3PY -0.31582 0.72974 -0.12288 -0.21819 -0.13373 107 3PZ -0.03303 -0.27738 -0.26156 0.05001 0.25999 108 4XX 0.01646 0.00829 0.02506 0.02838 -0.03641 109 4YY -0.00247 0.00486 -0.01395 -0.04328 -0.02235 110 4ZZ -0.01477 -0.01505 -0.00672 0.00127 0.05183 111 4XY -0.00516 0.00515 -0.00006 -0.00657 -0.03690 112 4XZ -0.00315 -0.01368 -0.00374 -0.00290 -0.04165 113 4YZ -0.00070 0.00057 0.02671 0.01113 -0.03828 114 12 H 1S -0.04256 -0.02676 -0.07675 -0.01245 0.25356 115 2S 0.20184 0.00030 0.01976 0.04302 -0.11434 116 13 H 1S 0.00317 -0.03104 0.05283 0.04303 -0.25528 117 2S -0.19646 -0.15368 -0.01109 -0.05554 0.12868 118 14 C 1S -0.01509 -0.03223 0.00114 0.00018 -0.00348 119 2S -0.00360 -0.00413 0.02646 -0.07678 -0.02846 120 2PX -0.06910 0.04477 -0.05536 0.02489 -0.04544 121 2PY -0.07521 0.09952 -0.10188 -0.17489 -0.10137 122 2PZ -0.00379 -0.04815 0.17083 0.00160 -0.19854 123 3S 0.53950 1.04919 -0.06709 0.19245 0.08758 124 3PX -0.75675 -0.60003 0.07162 -0.06723 0.03145 125 3PY -0.31584 0.72972 0.12291 0.21819 0.13372 126 3PZ 0.03301 0.27742 -0.26156 0.05002 0.26000 127 4XX -0.01646 -0.00829 0.02506 0.02838 -0.03641 128 4YY 0.00247 -0.00486 -0.01394 -0.04328 -0.02235 129 4ZZ 0.01477 0.01505 -0.00672 0.00127 0.05184 130 4XY -0.00516 0.00515 0.00006 0.00657 0.03690 131 4XZ 0.00315 0.01368 -0.00374 -0.00290 -0.04165 132 4YZ -0.00070 0.00057 -0.02671 -0.01113 0.03827 133 15 H 1S 0.04256 0.02676 -0.07675 -0.01245 0.25357 134 2S -0.20185 -0.00030 0.01976 0.04302 -0.11433 135 16 H 1S -0.00317 0.03104 0.05283 0.04303 -0.25528 136 2S 0.19646 0.15369 -0.01109 -0.05553 0.12867 137 17 O 1S -0.02364 0.01309 0.00779 -0.00047 -0.00458 138 2S 0.02922 -0.02376 -0.08492 0.08736 0.08776 139 2PX 0.13192 -0.13242 -0.02684 -0.10419 0.09196 140 2PY -0.00344 -0.01588 -0.00247 0.15467 0.08487 141 2PZ -0.11366 0.02161 0.03934 -0.03460 -0.00037 142 3S 0.47041 -0.17987 0.08889 -0.43556 -0.27900 143 3PX 0.31565 -0.16968 0.09554 0.03659 -0.03595 144 3PY 0.06647 -0.05847 -0.07769 -0.25507 -0.08810 145 3PZ -0.19282 -0.04518 0.06374 -0.04259 0.03585 146 4XX -0.00670 0.01854 -0.00435 0.05001 -0.00999 147 4YY -0.00079 -0.00625 -0.03324 -0.05614 0.01397 148 4ZZ -0.01141 -0.00200 -0.01931 0.04783 0.03437 149 4XY -0.01292 0.01911 -0.00186 0.02598 -0.01193 150 4XZ 0.00102 0.00121 0.00607 0.02059 0.02753 151 4YZ 0.00740 -0.01246 -0.00832 -0.02269 -0.00297 152 18 O 1S 0.02364 -0.01309 0.00779 -0.00047 -0.00458 153 2S -0.02922 0.02376 -0.08492 0.08737 0.08776 154 2PX -0.13192 0.13243 -0.02684 -0.10418 0.09196 155 2PY -0.00345 -0.01587 0.00247 -0.15466 -0.08487 156 2PZ 0.11366 -0.02161 0.03934 -0.03459 -0.00037 157 3S -0.47041 0.17985 0.08889 -0.43555 -0.27901 158 3PX -0.31566 0.16967 0.09555 0.03658 -0.03594 159 3PY 0.06646 -0.05847 0.07769 0.25507 0.08810 160 3PZ 0.19281 0.04519 0.06374 -0.04259 0.03585 161 4XX 0.00670 -0.01854 -0.00436 0.05001 -0.00999 162 4YY 0.00079 0.00625 -0.03324 -0.05613 0.01397 163 4ZZ 0.01141 0.00201 -0.01931 0.04783 0.03437 164 4XY -0.01292 0.01911 0.00186 -0.02598 0.01193 165 4XZ -0.00102 -0.00121 0.00608 0.02059 0.02753 166 4YZ 0.00740 -0.01246 0.00832 0.02269 0.00297 167 19 C 1S 0.00000 0.00000 -0.00295 0.01058 0.01176 168 2S 0.00000 0.00000 -0.04393 -0.38015 -0.04985 169 2PX 0.00000 0.00000 0.10999 -0.56418 -0.04957 170 2PY -0.17312 0.20421 -0.00001 0.00001 -0.00001 171 2PZ 0.00000 0.00000 0.07586 0.33981 0.07299 172 3S -0.00001 0.00000 0.11199 0.93324 0.06928 173 3PX -0.00001 0.00001 -0.12669 1.26215 -0.07371 174 3PY -0.14621 -0.13337 0.00002 -0.00001 0.00002 175 3PZ 0.00001 0.00000 -0.34829 -0.50883 -0.05735 176 4XX 0.00000 0.00000 -0.02970 -0.00171 0.00665 177 4YY 0.00000 0.00000 0.00642 0.04647 0.00166 178 4ZZ 0.00000 0.00000 0.01960 -0.02702 0.00871 179 4XY 0.00743 -0.00090 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 -0.00239 0.01924 -0.02079 181 4YZ -0.00694 0.01155 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 -0.09150 0.14640 0.00047 183 2S 0.00000 0.00001 -0.03356 0.24071 -0.09239 184 21 H 1S 0.00000 0.00000 0.09108 -0.03173 -0.01201 185 2S 0.00000 0.00000 0.14955 -0.15588 0.03271 186 22 H 1S -0.04935 0.07602 0.06563 -0.11017 -0.08059 187 2S -0.17277 -1.07088 -0.04060 0.01099 -0.03062 188 23 H 1S 0.04935 -0.07602 0.06563 -0.11017 -0.08059 189 2S 0.17277 1.07087 -0.04058 0.01099 -0.03062 71 72 73 74 75 V V V V V Eigenvalues -- 0.53560 0.54080 0.55994 0.56469 0.58144 1 1 C 1S 0.00049 -0.00193 0.00680 0.00245 -0.00816 2 2S -0.06442 0.05892 -0.05595 0.16824 -0.12608 3 2PX -0.03574 -0.18127 0.32221 0.06604 -0.01175 4 2PY -0.00073 -0.08313 0.13038 0.02399 0.05626 5 2PZ 0.06608 -0.06219 0.16069 -0.09652 -0.11577 6 3S 0.19119 0.05199 0.11009 -0.18737 0.21305 7 3PX 0.09281 0.24369 -0.25842 0.00605 0.02737 8 3PY -0.01854 -0.02495 -0.27617 -0.10135 -0.08522 9 3PZ -0.17476 -0.33605 -0.13202 0.20879 0.21883 10 4XX -0.00199 -0.00347 -0.00465 -0.00687 0.02007 11 4YY -0.00716 0.02115 0.00607 0.02542 -0.00808 12 4ZZ 0.00423 0.00576 -0.01534 0.00790 -0.04929 13 4XY 0.01085 0.00718 0.02259 0.01273 -0.00325 14 4XZ 0.00154 0.00791 0.02619 -0.00309 0.01448 15 4YZ -0.01526 0.00029 -0.00790 0.02143 0.07122 16 2 C 1S 0.01190 0.01526 -0.01564 0.00391 -0.01453 17 2S -0.00063 -0.00416 0.01197 -0.13842 0.17330 18 2PX 0.14664 -0.09396 -0.15009 0.18632 0.01555 19 2PY 0.00039 -0.03709 -0.10637 -0.13831 0.23414 20 2PZ -0.00817 -0.00551 -0.07084 0.27129 -0.15096 21 3S -0.24695 -0.36282 0.08242 0.67146 -0.39282 22 3PX -0.17573 0.15242 0.25349 -0.33223 -0.02458 23 3PY -0.24670 -0.16718 0.38627 0.57431 -0.36794 24 3PZ -0.06845 -0.21179 -0.02845 -0.41912 0.30404 25 4XX 0.00280 -0.00586 0.00712 0.01884 0.02746 26 4YY 0.02971 0.00837 0.01201 -0.04067 -0.07238 27 4ZZ -0.02212 0.00423 -0.02979 0.01614 0.05850 28 4XY 0.03775 -0.01499 -0.00311 0.03297 0.00769 29 4XZ -0.03475 -0.01278 -0.01808 -0.02288 -0.01615 30 4YZ -0.00778 0.00051 -0.01633 0.00139 -0.00207 31 3 C 1S 0.01190 -0.01526 -0.01564 0.00391 -0.01453 32 2S -0.00063 0.00416 0.01197 -0.13842 0.17330 33 2PX 0.14666 0.09397 -0.15007 0.18631 0.01555 34 2PY -0.00039 -0.03710 0.10637 0.13829 -0.23412 35 2PZ -0.00817 0.00553 -0.07084 0.27131 -0.15099 36 3S -0.24692 0.36286 0.08241 0.67146 -0.39284 37 3PX -0.17574 -0.15245 0.25349 -0.33221 -0.02458 38 3PY 0.24669 -0.16721 -0.38625 -0.57430 0.36794 39 3PZ -0.06841 0.21178 -0.02846 -0.41914 0.30406 40 4XX 0.00280 0.00586 0.00712 0.01884 0.02746 41 4YY 0.02970 -0.00837 0.01201 -0.04067 -0.07238 42 4ZZ -0.02212 -0.00423 -0.02979 0.01614 0.05850 43 4XY -0.03775 -0.01498 0.00311 -0.03297 -0.00769 44 4XZ -0.03475 0.01279 -0.01808 -0.02289 -0.01615 45 4YZ 0.00778 0.00051 0.01633 -0.00140 0.00206 46 4 C 1S 0.00049 0.00193 0.00680 0.00246 -0.00816 47 2S -0.06443 -0.05891 -0.05596 0.16824 -0.12608 48 2PX -0.03571 0.18127 0.32223 0.06603 -0.01175 49 2PY 0.00071 -0.08311 -0.13040 -0.02398 -0.05627 50 2PZ 0.06609 0.06216 0.16069 -0.09652 -0.11577 51 3S 0.19122 -0.05204 0.11014 -0.18741 0.21311 52 3PX 0.09277 -0.24368 -0.25845 0.00605 0.02737 53 3PY 0.01853 -0.02501 0.27616 0.10135 0.08519 54 3PZ -0.17473 0.33609 -0.13202 0.20881 0.21881 55 4XX -0.00199 0.00347 -0.00465 -0.00687 0.02007 56 4YY -0.00716 -0.02115 0.00607 0.02542 -0.00808 57 4ZZ 0.00423 -0.00576 -0.01535 0.00790 -0.04930 58 4XY -0.01084 0.00718 -0.02259 -0.01273 0.00325 59 4XZ 0.00154 -0.00792 0.02618 -0.00309 0.01448 60 4YZ 0.01526 0.00029 0.00790 -0.02143 -0.07122 61 5 C 1S -0.00471 -0.03070 0.02066 0.00718 0.00140 62 2S -0.05240 0.09407 -0.12304 0.03836 -0.06846 63 2PX -0.17650 -0.09940 0.14671 0.23713 -0.06727 64 2PY 0.11390 0.14301 0.07215 0.31678 0.15576 65 2PZ -0.09606 0.05908 -0.21429 0.01039 -0.08063 66 3S 0.08068 0.40183 0.08489 -0.23263 0.27121 67 3PX 0.27977 -0.09452 -0.21475 -0.31837 0.19274 68 3PY -0.09827 0.13558 -0.04638 -0.47994 -0.13511 69 3PZ 0.22605 0.17159 0.19941 -0.18780 0.13961 70 4XX -0.03341 -0.00043 -0.01100 -0.02075 0.01408 71 4YY 0.01896 -0.00701 -0.02277 0.06238 0.01544 72 4ZZ -0.00966 0.00250 0.04264 -0.02462 -0.03444 73 4XY 0.01165 0.01691 0.00971 0.02914 -0.03957 74 4XZ -0.00594 0.01475 0.01203 -0.04535 0.00933 75 4YZ 0.02768 -0.00580 0.02415 0.01004 -0.03828 76 6 H 1S 0.08228 -0.03698 0.21057 -0.01922 -0.13619 77 2S 0.05705 0.10199 -0.05996 -0.11184 0.14475 78 7 C 1S -0.00471 0.03070 0.02066 0.00718 0.00140 79 2S -0.05242 -0.09405 -0.12306 0.03837 -0.06848 80 2PX -0.17648 0.09941 0.14674 0.23712 -0.06723 81 2PY -0.11387 0.14301 -0.07214 -0.31678 -0.15576 82 2PZ -0.09608 -0.05906 -0.21429 0.01039 -0.08064 83 3S 0.08066 -0.40187 0.08492 -0.23265 0.27127 84 3PX 0.27977 0.09452 -0.21481 -0.31831 0.19265 85 3PY 0.09828 0.13559 0.04639 0.47994 0.13510 86 3PZ 0.22605 -0.17162 0.19942 -0.18780 0.13965 87 4XX -0.03341 0.00044 -0.01100 -0.02075 0.01409 88 4YY 0.01897 0.00701 -0.02277 0.06238 0.01543 89 4ZZ -0.00966 -0.00251 0.04263 -0.02462 -0.03444 90 4XY -0.01164 0.01691 -0.00971 -0.02914 0.03957 91 4XZ -0.00594 -0.01475 0.01203 -0.04534 0.00933 92 4YZ -0.02768 -0.00580 -0.02415 -0.01003 0.03829 93 8 H 1S 0.08228 0.03697 0.21057 -0.01922 -0.13619 94 2S 0.05704 -0.10201 -0.05997 -0.11184 0.14475 95 9 H 1S 0.12815 -0.03159 0.00665 -0.09207 -0.32696 96 2S -0.14796 0.06056 0.06678 0.26610 0.13009 97 10 H 1S 0.12816 0.03157 0.00666 -0.09207 -0.32696 98 2S -0.14797 -0.06055 0.06678 0.26610 0.13010 99 11 C 1S -0.00553 0.00891 0.00253 -0.01026 -0.00363 100 2S -0.00261 -0.05524 0.07146 0.12224 0.00094 101 2PX -0.11046 -0.01241 -0.19254 -0.32623 0.04307 102 2PY 0.43632 0.04486 -0.21851 0.07601 -0.03181 103 2PZ 0.02065 -0.02892 0.07342 0.13000 0.04045 104 3S -0.12187 0.04087 -0.10383 -0.23098 0.21677 105 3PX 0.10088 0.09379 0.30757 0.47363 -0.08834 106 3PY -0.61823 0.04307 0.35429 -0.04104 0.01657 107 3PZ 0.03070 0.00877 -0.14017 -0.13704 -0.04147 108 4XX 0.03764 -0.00028 -0.01364 0.00139 0.02708 109 4YY -0.07692 0.00259 0.05282 0.01184 0.00537 110 4ZZ 0.02853 -0.00538 -0.02325 -0.00927 -0.02400 111 4XY -0.00222 0.00041 0.01621 -0.00424 -0.04807 112 4XZ -0.00241 -0.01472 -0.02133 -0.01325 -0.00631 113 4YZ -0.00252 0.00011 -0.01525 -0.00730 0.03587 114 12 H 1S 0.06041 0.00508 -0.01467 -0.05283 -0.16469 115 2S 0.00562 -0.00660 -0.01983 -0.01701 0.07336 116 13 H 1S 0.06663 -0.02100 -0.08441 -0.05494 -0.05802 117 2S -0.03003 0.00317 -0.00666 0.00122 -0.01552 118 14 C 1S -0.00553 -0.00891 0.00253 -0.01026 -0.00363 119 2S -0.00260 0.05524 0.07147 0.12224 0.00094 120 2PX -0.11046 0.01243 -0.19255 -0.32623 0.04306 121 2PY -0.43632 0.04491 0.21851 -0.07603 0.03181 122 2PZ 0.02063 0.02891 0.07344 0.13000 0.04045 123 3S -0.12187 -0.04083 -0.10387 -0.23097 0.21674 124 3PX 0.10086 -0.09381 0.30760 0.47363 -0.08831 125 3PY 0.61823 0.04300 -0.35430 0.04108 -0.01659 126 3PZ 0.03073 -0.00876 -0.14019 -0.13702 -0.04149 127 4XX 0.03764 0.00027 -0.01364 0.00139 0.02708 128 4YY -0.07693 -0.00258 0.05282 0.01184 0.00538 129 4ZZ 0.02853 0.00537 -0.02325 -0.00927 -0.02401 130 4XY 0.00223 0.00041 -0.01621 0.00424 0.04807 131 4XZ -0.00241 0.01472 -0.02132 -0.01325 -0.00631 132 4YZ 0.00252 0.00011 0.01525 0.00730 -0.03587 133 15 H 1S 0.06041 -0.00509 -0.01468 -0.05283 -0.16470 134 2S 0.00562 0.00661 -0.01983 -0.01701 0.07335 135 16 H 1S 0.06664 0.02099 -0.08440 -0.05494 -0.05801 136 2S -0.03004 -0.00318 -0.00667 0.00123 -0.01553 137 17 O 1S -0.00461 0.00895 -0.01414 -0.00706 -0.00491 138 2S -0.10626 -0.07241 0.04460 0.08382 -0.08812 139 2PX -0.06105 0.02698 0.02187 0.04247 -0.04130 140 2PY -0.06486 -0.25962 -0.01815 0.18623 0.00790 141 2PZ -0.10927 -0.00435 -0.14524 0.02954 -0.09251 142 3S 0.56735 0.41892 0.09389 -0.31155 0.35354 143 3PX -0.01246 -0.23811 -0.05464 0.00406 -0.00973 144 3PY 0.24273 0.08710 0.10916 -0.04285 0.12612 145 3PZ -0.07831 0.14307 -0.02957 0.04392 -0.01067 146 4XX -0.02806 0.00684 -0.02615 -0.00074 -0.04509 147 4YY 0.01493 0.01585 0.02328 -0.00073 -0.00066 148 4ZZ -0.05663 -0.01032 0.01083 0.01837 -0.03836 149 4XY -0.01110 -0.05094 -0.00269 -0.00716 -0.00520 150 4XZ -0.02044 -0.04868 0.01348 0.02910 -0.01143 151 4YZ 0.01706 0.05130 0.01390 -0.00569 0.00331 152 18 O 1S -0.00461 -0.00895 -0.01414 -0.00706 -0.00491 153 2S -0.10625 0.07243 0.04461 0.08382 -0.08811 154 2PX -0.06105 -0.02698 0.02187 0.04247 -0.04130 155 2PY 0.06483 -0.25964 0.01814 -0.18622 -0.00790 156 2PZ -0.10928 0.00437 -0.14524 0.02954 -0.09251 157 3S 0.56730 -0.41900 0.09384 -0.31151 0.35350 158 3PX -0.01243 0.23811 -0.05464 0.00406 -0.00975 159 3PY -0.24272 0.08714 -0.10915 0.04285 -0.12612 160 3PZ -0.07833 -0.14306 -0.02956 0.04392 -0.01066 161 4XX -0.02806 -0.00683 -0.02615 -0.00074 -0.04509 162 4YY 0.01493 -0.01586 0.02328 -0.00073 -0.00066 163 4ZZ -0.05663 0.01033 0.01083 0.01837 -0.03836 164 4XY 0.01109 -0.05095 0.00268 0.00716 0.00520 165 4XZ -0.02044 0.04869 0.01348 0.02910 -0.01143 166 4YZ -0.01705 0.05130 -0.01390 0.00569 -0.00331 167 19 C 1S -0.01005 0.00000 0.00256 0.01806 -0.01117 168 2S 0.19157 -0.00002 0.04328 -0.12678 0.13908 169 2PX 0.18091 -0.00002 -0.09216 -0.12866 0.06427 170 2PY -0.00005 -0.87831 -0.00002 0.00001 0.00001 171 2PZ -0.39846 0.00004 -0.26668 0.23822 -0.12322 172 3S -0.47121 0.00004 -0.13346 0.10316 -0.25979 173 3PX -0.41133 0.00004 -0.00766 0.21610 -0.16163 174 3PY 0.00008 1.43348 0.00002 -0.00001 -0.00002 175 3PZ 0.91464 -0.00008 0.83721 -0.45718 0.55899 176 4XX 0.01721 0.00000 0.05731 -0.02298 0.02337 177 4YY -0.02821 0.00000 -0.03285 0.02712 -0.00596 178 4ZZ -0.01590 0.00000 -0.03346 0.02167 -0.02448 179 4XY 0.00000 0.06646 0.00000 0.00000 0.00000 180 4XZ -0.00630 0.00000 0.00075 -0.01625 -0.01638 181 4YZ 0.00000 -0.05637 0.00000 0.00000 0.00000 182 20 H 1S -0.01080 0.00000 0.15604 -0.03050 0.02869 183 2S 0.03829 0.00001 -0.03074 0.08176 0.03736 184 21 H 1S -0.12824 0.00001 -0.20604 0.12060 -0.19289 185 2S -0.21820 0.00002 -0.32004 0.11259 -0.18147 186 22 H 1S 0.05694 -0.02854 0.05987 -0.00061 -0.38050 187 2S -0.00640 -0.15996 -0.06489 -0.02536 0.09823 188 23 H 1S 0.05694 0.02853 0.05988 -0.00062 -0.38049 189 2S -0.00639 0.15997 -0.06490 -0.02535 0.09821 76 77 78 79 80 V V V V V Eigenvalues -- 0.59631 0.60763 0.61680 0.63709 0.63901 1 1 C 1S 0.01802 -0.04022 -0.03009 0.00393 0.02621 2 2S 0.02586 0.00116 0.03800 -0.04986 -0.04146 3 2PX -0.20069 -0.22967 -0.05499 -0.30507 -0.01555 4 2PY -0.04800 0.26683 -0.25522 0.08487 0.06083 5 2PZ -0.00381 -0.03346 -0.28488 0.08826 0.08046 6 3S -0.27286 0.36871 -0.45417 0.20010 -0.10782 7 3PX 0.24768 0.25382 0.08455 0.36872 -0.02033 8 3PY -0.07327 -0.11021 0.40226 -0.13913 -0.04738 9 3PZ 0.15545 -0.02757 0.52004 -0.19032 0.23233 10 4XX -0.01199 0.04830 0.02820 -0.01546 -0.00956 11 4YY 0.01455 -0.07636 -0.01497 0.00309 -0.00945 12 4ZZ 0.02263 -0.02382 -0.04708 0.00538 0.03646 13 4XY 0.00821 0.00680 -0.00465 -0.02170 -0.00150 14 4XZ 0.01750 0.01502 0.03546 0.05444 -0.01790 15 4YZ -0.00342 -0.00915 -0.03025 0.01387 -0.00760 16 2 C 1S -0.00606 0.00335 0.03958 -0.00952 -0.02132 17 2S 0.10425 0.06625 -0.32663 0.09442 0.25894 18 2PX -0.32340 -0.15958 -0.07049 -0.23792 0.16437 19 2PY 0.12106 0.04464 -0.18315 0.07757 0.28599 20 2PZ -0.00725 -0.42275 -0.20829 0.01193 -0.00470 21 3S -0.36722 -0.51520 1.10325 -0.39617 -1.05540 22 3PX 0.51481 0.30844 -0.00917 0.33402 -0.45315 23 3PY -0.24259 -0.44065 0.37618 -0.14578 -0.76222 24 3PZ 0.22315 0.29309 0.40655 -0.03702 0.51355 25 4XX -0.00673 0.00169 0.02195 0.01236 -0.02540 26 4YY 0.00735 0.00663 -0.02336 -0.00120 0.01335 27 4ZZ 0.00247 -0.01330 0.01778 -0.01595 0.00333 28 4XY 0.01158 -0.02522 -0.01217 0.00373 -0.01771 29 4XZ -0.02438 0.01624 -0.02163 -0.05856 0.00973 30 4YZ 0.01208 0.00968 0.00267 -0.00534 0.02005 31 3 C 1S 0.00606 -0.00336 0.03958 -0.00953 0.02132 32 2S -0.10426 -0.06622 -0.32664 0.09447 -0.25892 33 2PX 0.32342 0.15956 -0.07049 -0.23787 -0.16442 34 2PY 0.12107 0.04459 0.18317 -0.07763 0.28597 35 2PZ 0.00728 0.42275 -0.20825 0.01188 0.00474 36 3S 0.36726 0.51510 1.10329 -0.39635 1.05530 37 3PX -0.51484 -0.30840 -0.00917 0.33391 0.45321 38 3PY -0.24261 -0.44059 -0.37624 0.14594 -0.76215 39 3PZ -0.22319 -0.29309 0.40648 -0.03684 -0.51364 40 4XX 0.00673 -0.00169 0.02195 0.01236 0.02540 41 4YY -0.00736 -0.00663 -0.02336 -0.00120 -0.01336 42 4ZZ -0.00247 0.01330 0.01778 -0.01595 -0.00333 43 4XY 0.01158 -0.02522 0.01217 -0.00373 -0.01771 44 4XZ 0.02438 -0.01625 -0.02163 -0.05856 -0.00974 45 4YZ 0.01208 0.00968 -0.00267 0.00534 0.02005 46 4 C 1S -0.01802 0.04022 -0.03009 0.00393 -0.02621 47 2S -0.02584 -0.00117 0.03800 -0.04986 0.04145 48 2PX 0.20068 0.22967 -0.05499 -0.30502 0.01549 49 2PY -0.04799 0.26682 0.25525 -0.08492 0.06081 50 2PZ 0.00380 0.03348 -0.28487 0.08827 -0.08042 51 3S 0.27284 -0.36867 -0.45419 0.20009 0.10788 52 3PX -0.24767 -0.25382 0.08456 0.36864 0.02041 53 3PY -0.07327 -0.11018 -0.40229 0.13913 -0.04733 54 3PZ -0.15545 0.02755 0.52001 -0.19025 -0.23240 55 4XX 0.01199 -0.04830 0.02819 -0.01546 0.00955 56 4YY -0.01455 0.07637 -0.01497 0.00308 0.00945 57 4ZZ -0.02263 0.02381 -0.04708 0.00538 -0.03646 58 4XY 0.00821 0.00680 0.00465 0.02169 -0.00149 59 4XZ -0.01751 -0.01502 0.03546 0.05444 0.01791 60 4YZ -0.00342 -0.00915 0.03025 -0.01387 -0.00760 61 5 C 1S 0.01947 0.00743 -0.01639 0.01530 0.01026 62 2S -0.19606 -0.30604 0.08608 0.04330 0.06685 63 2PX -0.33351 0.19093 0.11556 -0.32304 -0.33882 64 2PY -0.46681 -0.10669 -0.28285 0.06739 -0.01780 65 2PZ -0.01079 -0.16840 0.12559 -0.15457 -0.01507 66 3S 1.07520 1.46243 -0.36373 -0.06372 -0.17188 67 3PX 1.00908 -0.93112 -0.11809 0.73405 1.00319 68 3PY 1.08219 0.49498 0.47506 -0.00711 -0.07156 69 3PZ 0.38300 0.68456 -0.19340 0.35137 -0.03466 70 4XX -0.02803 0.03833 -0.01929 -0.01969 0.00755 71 4YY 0.04308 0.00837 -0.02910 -0.00678 0.00171 72 4ZZ -0.01621 -0.01810 0.02085 0.03477 -0.00436 73 4XY -0.00763 0.00027 0.01126 -0.04168 -0.00169 74 4XZ 0.02711 0.02607 0.00029 -0.00010 0.01915 75 4YZ -0.00442 -0.00754 -0.00902 0.01542 0.00592 76 6 H 1S 0.07928 0.00806 0.02031 0.22619 -0.03627 77 2S 0.31357 0.26344 0.05477 0.07508 0.00354 78 7 C 1S -0.01947 -0.00743 -0.01639 0.01530 -0.01026 79 2S 0.19607 0.30602 0.08610 0.04330 -0.06683 80 2PX 0.33352 -0.19095 0.11556 -0.32312 0.33875 81 2PY -0.46681 -0.10673 0.28284 -0.06736 -0.01781 82 2PZ 0.01079 0.16837 0.12561 -0.15457 0.01505 83 3S -1.07523 -1.46235 -0.36380 -0.06372 0.17185 84 3PX -1.00910 0.93117 -0.11807 0.73430 -1.00304 85 3PY 1.08219 0.49505 -0.47502 0.00704 -0.07156 86 3PZ -0.38301 -0.68447 -0.19346 0.35134 0.03470 87 4XX 0.02803 -0.03833 -0.01929 -0.01970 -0.00755 88 4YY -0.04308 -0.00837 -0.02911 -0.00678 -0.00171 89 4ZZ 0.01621 0.01809 0.02085 0.03477 0.00437 90 4XY -0.00763 0.00027 -0.01126 0.04168 -0.00168 91 4XZ -0.02711 -0.02607 0.00029 -0.00010 -0.01915 92 4YZ -0.00442 -0.00754 0.00902 -0.01542 0.00592 93 8 H 1S -0.07929 -0.00805 0.02030 0.22620 0.03631 94 2S -0.31358 -0.26344 0.05475 0.07507 -0.00353 95 9 H 1S -0.02592 0.01733 0.08325 -0.03261 0.00723 96 2S -0.00009 0.16409 0.14095 -0.01013 0.19628 97 10 H 1S 0.02593 -0.01734 0.08325 -0.03261 -0.00724 98 2S 0.00009 -0.16410 0.14093 -0.01009 -0.19628 99 11 C 1S 0.00843 -0.00021 -0.01614 -0.00287 -0.03704 100 2S -0.19173 0.11479 0.09002 0.05302 0.36390 101 2PX 0.00015 -0.18121 -0.31258 -0.18686 -0.32963 102 2PY 0.20439 -0.06708 0.07844 -0.00386 -0.41518 103 2PZ -0.01450 0.10884 0.21988 0.09531 0.17808 104 3S 0.59635 -0.49185 -0.00517 0.06272 -1.35798 105 3PX -0.21259 0.51715 0.48740 0.47987 1.12418 106 3PY -0.54301 0.46207 0.07107 0.13566 0.96197 107 3PZ 0.10521 -0.35345 -0.36589 -0.19843 -0.57366 108 4XX -0.02507 0.02941 0.00151 0.01442 -0.00420 109 4YY 0.01891 -0.00678 0.02391 0.02247 -0.03321 110 4ZZ -0.01279 -0.01665 -0.02375 -0.01221 0.02279 111 4XY -0.00851 0.00378 0.01958 0.00365 0.00476 112 4XZ -0.01808 0.01568 -0.00272 -0.01163 -0.00345 113 4YZ 0.00408 -0.00078 0.00179 -0.00843 -0.00306 114 12 H 1S 0.06395 -0.16621 -0.14196 -0.12021 -0.08895 115 2S 0.11377 -0.17483 -0.09234 -0.14002 -0.29025 116 13 H 1S 0.00952 0.09841 -0.08578 -0.13723 -0.18205 117 2S 0.24815 -0.13925 -0.14095 -0.21952 -0.24463 118 14 C 1S -0.00843 0.00021 -0.01614 -0.00288 0.03703 119 2S 0.19173 -0.11480 0.09000 0.05310 -0.36389 120 2PX -0.00015 0.18124 -0.31256 -0.18692 0.32959 121 2PY 0.20438 -0.06707 -0.07847 0.00395 -0.41516 122 2PZ 0.01451 -0.10884 0.21986 0.09534 -0.17809 123 3S -0.59635 0.49185 -0.00512 0.06241 1.35801 124 3PX 0.21260 -0.51719 0.48736 0.48008 -1.12408 125 3PY -0.54300 0.46205 -0.07101 -0.13585 0.96189 126 3PZ -0.10524 0.35348 -0.36587 -0.19855 0.57369 127 4XX 0.02507 -0.02941 0.00151 0.01442 0.00421 128 4YY -0.01891 0.00678 0.02391 0.02246 0.03321 129 4ZZ 0.01279 0.01665 -0.02375 -0.01220 -0.02279 130 4XY -0.00851 0.00378 -0.01958 -0.00365 0.00476 131 4XZ 0.01808 -0.01568 -0.00272 -0.01163 0.00345 132 4YZ 0.00408 -0.00079 -0.00179 0.00843 -0.00306 133 15 H 1S -0.06394 0.16620 -0.14195 -0.12022 0.08893 134 2S -0.11377 0.17484 -0.09232 -0.14009 0.29021 135 16 H 1S -0.00952 -0.09840 -0.08578 -0.13727 0.18201 136 2S -0.24814 0.13925 -0.14094 -0.21957 0.24459 137 17 O 1S -0.00810 0.00960 0.00058 -0.00845 -0.00130 138 2S 0.11709 0.06013 -0.01527 0.15309 -0.04824 139 2PX 0.00122 0.08575 0.00194 -0.03220 -0.08440 140 2PY -0.07122 0.04919 -0.08298 -0.06801 -0.03760 141 2PZ 0.05006 0.01617 -0.00745 0.03789 -0.00386 142 3S 0.03331 -0.65946 0.17026 -0.16740 0.45385 143 3PX 0.13411 -0.30100 0.08004 0.11050 0.11617 144 3PY -0.04019 -0.12362 -0.00861 -0.03654 0.06074 145 3PZ -0.17891 0.08938 -0.00206 -0.10875 -0.06967 146 4XX 0.07116 -0.03426 0.01713 0.07139 0.02048 147 4YY 0.00609 0.02133 -0.00140 0.02434 -0.01212 148 4ZZ 0.02688 0.04411 -0.00826 0.02775 -0.02044 149 4XY 0.01320 -0.03013 -0.00789 0.02318 0.00743 150 4XZ -0.03809 0.01622 -0.00531 -0.01083 -0.02923 151 4YZ -0.01500 0.01196 0.00587 -0.01336 -0.01518 152 18 O 1S 0.00810 -0.00960 0.00058 -0.00845 0.00130 153 2S -0.11708 -0.06013 -0.01527 0.15307 0.04828 154 2PX -0.00123 -0.08575 0.00195 -0.03222 0.08439 155 2PY -0.07122 0.04919 0.08298 0.06804 -0.03760 156 2PZ -0.05006 -0.01618 -0.00744 0.03787 0.00387 157 3S -0.03332 0.65948 0.17026 -0.16723 -0.45390 158 3PX -0.13411 0.30100 0.08005 0.11055 -0.11615 159 3PY -0.04019 -0.12364 0.00861 0.03653 0.06075 160 3PZ 0.17891 -0.08938 -0.00206 -0.10875 0.06964 161 4XX -0.07116 0.03426 0.01713 0.07139 -0.02047 162 4YY -0.00609 -0.02133 -0.00140 0.02433 0.01212 163 4ZZ -0.02687 -0.04411 -0.00826 0.02774 0.02044 164 4XY 0.01319 -0.03013 0.00788 -0.02317 0.00743 165 4XZ 0.03809 -0.01621 -0.00531 -0.01084 0.02923 166 4YZ -0.01500 0.01196 -0.00587 0.01336 -0.01518 167 19 C 1S 0.00000 0.00000 -0.01171 0.01782 0.00000 168 2S 0.00000 0.00000 0.09676 -0.05478 -0.00001 169 2PX 0.00000 0.00000 0.10215 -0.16482 -0.00002 170 2PY 0.16110 -0.06768 -0.00001 0.00002 -0.01471 171 2PZ 0.00000 -0.00001 -0.08474 0.08099 0.00001 172 3S 0.00000 -0.00001 -0.02507 0.00071 0.00000 173 3PX 0.00002 0.00000 -0.21299 0.62936 0.00008 174 3PY -0.43034 0.19000 0.00002 -0.00003 0.03220 175 3PZ -0.00001 0.00002 0.22098 -0.72197 -0.00009 176 4XX 0.00000 0.00000 -0.00407 -0.01893 0.00000 177 4YY 0.00000 0.00000 -0.00725 0.00101 0.00000 178 4ZZ 0.00000 0.00000 0.00055 0.04656 0.00000 179 4XY 0.01236 -0.02466 0.00000 0.00000 0.01962 180 4XZ 0.00000 0.00000 -0.00732 0.04244 0.00000 181 4YZ 0.00114 -0.00407 0.00000 0.00000 0.00398 182 20 H 1S 0.00000 0.00000 -0.04822 0.10618 0.00002 183 2S 0.00001 0.00000 -0.03192 0.20986 0.00003 184 21 H 1S 0.00000 0.00000 -0.05705 0.37048 0.00004 185 2S 0.00000 -0.00001 -0.08331 0.28263 0.00003 186 22 H 1S -0.04938 0.18344 -0.12832 -0.00387 -0.04761 187 2S 0.11312 -0.02083 -0.04993 0.05442 0.23207 188 23 H 1S 0.04939 -0.18346 -0.12834 -0.00386 0.04762 189 2S -0.11312 0.02083 -0.04993 0.05447 -0.23205 81 82 83 84 85 V V V V V Eigenvalues -- 0.65524 0.68625 0.68655 0.70833 0.73029 1 1 C 1S -0.04342 0.00996 0.00026 0.00207 -0.03047 2 2S 0.15754 0.17023 0.11334 0.05544 -0.00324 3 2PX 0.34350 -0.35156 0.14044 -0.17991 -0.40311 4 2PY 0.09777 -0.23141 -0.01047 -0.01135 0.22802 5 2PZ -0.08549 -0.22587 -0.07576 -0.13217 0.07867 6 3S -0.04494 -0.51337 -0.24013 -0.69904 -0.06343 7 3PX -0.44494 0.61895 -0.43242 0.21729 0.96920 8 3PY 0.37727 0.08435 -0.00210 0.03769 0.03199 9 3PZ 0.21218 0.39507 0.19394 0.69722 0.15141 10 4XX 0.03757 -0.00938 0.01002 0.01253 0.02378 11 4YY -0.03060 0.05258 0.01493 0.00747 -0.05226 12 4ZZ -0.03243 0.00288 -0.00704 -0.02406 -0.02096 13 4XY -0.00653 0.00793 -0.00028 -0.01703 0.00963 14 4XZ -0.00104 0.00795 -0.03166 0.04200 0.02452 15 4YZ -0.00901 -0.00059 -0.00421 -0.06096 0.00411 16 2 C 1S 0.01588 0.02250 0.00716 -0.01310 -0.01346 17 2S -0.16069 -0.13963 0.00619 -0.02015 -0.02490 18 2PX 0.18078 0.01026 -0.56062 0.11249 0.25430 19 2PY -0.05605 -0.07316 -0.02079 -0.21590 -0.06724 20 2PZ -0.28655 0.03733 -0.10723 -0.38781 -0.09257 21 3S 0.69432 1.03648 0.04675 0.06129 0.03857 22 3PX -0.31679 -0.09836 1.69089 -0.00183 -0.64857 23 3PY 0.07886 0.35415 0.13719 0.77655 0.30169 24 3PZ 0.50797 -0.29054 0.33766 1.19544 0.52636 25 4XX 0.01527 0.00177 -0.00888 -0.05734 0.01904 26 4YY -0.00774 -0.00214 -0.00290 0.04790 -0.01074 27 4ZZ -0.00192 0.02658 0.02236 -0.00528 -0.02065 28 4XY 0.02158 -0.01032 0.01727 0.00039 0.03650 29 4XZ -0.01274 -0.00726 0.01079 -0.01334 -0.04848 30 4YZ 0.00584 0.00268 -0.00184 -0.00092 -0.00636 31 3 C 1S -0.01588 -0.02250 0.00717 -0.01310 0.01346 32 2S 0.16071 0.13962 0.00612 -0.02017 0.02491 33 2PX -0.18079 -0.01049 -0.56063 0.11250 -0.25426 34 2PY -0.05608 -0.07313 0.02083 0.21594 -0.06722 35 2PZ 0.28655 -0.03741 -0.10721 -0.38782 0.09249 36 3S -0.69441 -1.03641 0.04725 0.06141 -0.03853 37 3PX 0.31680 0.09909 1.69087 -0.00189 0.64848 38 3PY 0.07894 0.35401 -0.13737 -0.77670 0.30155 39 3PZ -0.50798 0.29080 0.33754 1.19546 -0.52612 40 4XX -0.01527 -0.00178 -0.00888 -0.05733 -0.01905 41 4YY 0.00774 0.00214 -0.00291 0.04790 0.01075 42 4ZZ 0.00192 -0.02657 0.02237 -0.00528 0.02065 43 4XY 0.02158 -0.01032 -0.01726 -0.00040 0.03649 44 4XZ 0.01274 0.00726 0.01079 -0.01334 0.04849 45 4YZ 0.00584 0.00268 0.00184 0.00093 -0.00636 46 4 C 1S 0.04342 -0.00996 0.00026 0.00206 0.03047 47 2S -0.15756 -0.17016 0.11342 0.05545 0.00328 48 2PX -0.34352 0.35161 0.14028 -0.17999 0.40311 49 2PY 0.09775 -0.23141 0.01057 0.01134 0.22803 50 2PZ 0.08552 0.22580 -0.07586 -0.13217 -0.07869 51 3S 0.04499 0.51318 -0.24038 -0.69907 0.06325 52 3PX 0.44496 -0.61913 -0.43215 0.21745 -0.96921 53 3PY 0.37731 0.08435 0.00206 -0.03775 0.03197 54 3PZ -0.21221 -0.39490 0.19414 0.69726 -0.15126 55 4XX -0.03758 0.00938 0.01002 0.01253 -0.02378 56 4YY 0.03060 -0.05257 0.01495 0.00746 0.05226 57 4ZZ 0.03243 -0.00289 -0.00704 -0.02406 0.02095 58 4XY -0.00653 0.00794 0.00028 0.01702 0.00963 59 4XZ 0.00104 -0.00797 -0.03166 0.04201 -0.02453 60 4YZ -0.00901 -0.00059 0.00421 0.06096 0.00412 61 5 C 1S 0.00904 -0.00941 0.00381 0.00464 0.00536 62 2S -0.06848 0.09529 -0.06115 -0.20575 0.05576 63 2PX -0.02465 0.17150 0.03930 -0.02146 -0.22093 64 2PY -0.33456 -0.11504 0.21984 0.23369 0.24311 65 2PZ 0.14810 0.12209 -0.00658 -0.15370 -0.04483 66 3S 0.37542 -0.13011 1.17174 0.89226 -0.98125 67 3PX 0.42837 -0.68364 -0.03558 -0.07749 1.31458 68 3PY 1.02781 0.36436 -0.71572 -0.67594 -0.65850 69 3PZ -0.41713 -0.16194 0.39147 0.31391 -0.13170 70 4XX -0.05199 0.01277 0.04977 0.02867 -0.03374 71 4YY 0.02929 0.01465 0.02723 0.00512 -0.02069 72 4ZZ 0.00493 -0.01413 -0.03313 -0.03226 0.00830 73 4XY 0.00372 0.00564 -0.02306 0.02726 -0.00977 74 4XZ -0.00279 -0.02339 0.03900 -0.00303 -0.02644 75 4YZ -0.00187 0.00220 -0.01520 0.03848 0.00305 76 6 H 1S 0.16879 -0.03089 -0.06258 0.11396 0.10538 77 2S -0.00133 0.09696 0.06876 -0.10632 -0.10829 78 7 C 1S -0.00904 0.00941 0.00381 0.00464 -0.00536 79 2S 0.06849 -0.09533 -0.06111 -0.20573 -0.05572 80 2PX 0.02461 -0.17146 0.03939 -0.02147 0.22090 81 2PY -0.33457 -0.11514 -0.21980 -0.23371 0.24306 82 2PZ -0.14813 -0.12211 -0.00654 -0.15370 0.04485 83 3S -0.37545 0.13068 1.17167 0.89211 0.98123 84 3PX -0.42827 0.68358 -0.03595 -0.07747 -1.31455 85 3PY 1.02779 0.36471 0.71558 0.67601 -0.65842 86 3PZ 0.41719 0.16215 0.39142 0.31387 0.13162 87 4XX 0.05198 -0.01274 0.04978 0.02867 0.03374 88 4YY -0.02929 -0.01463 0.02724 0.00512 0.02070 89 4ZZ -0.00493 0.01411 -0.03314 -0.03226 -0.00830 90 4XY 0.00372 0.00564 0.02305 -0.02726 -0.00977 91 4XZ 0.00279 0.02341 0.03899 -0.00303 0.02644 92 4YZ -0.00187 0.00221 0.01520 -0.03847 0.00305 93 8 H 1S -0.16875 0.03085 -0.06260 0.11396 -0.10537 94 2S 0.00133 -0.09693 0.06880 -0.10635 0.10828 95 9 H 1S -0.11583 -0.17713 0.02117 0.08276 0.09716 96 2S -0.03864 -0.16809 0.09148 0.17142 -0.09410 97 10 H 1S 0.11582 0.17715 0.02110 0.08276 -0.09715 98 2S 0.03863 0.16815 0.09139 0.17139 0.09417 99 11 C 1S -0.01174 -0.00973 -0.00988 0.01712 -0.00879 100 2S 0.05750 0.05147 0.12616 -0.02008 -0.01762 101 2PX 0.21869 0.18900 -0.02683 0.18725 0.16813 102 2PY -0.19178 -0.44910 0.28090 -0.16655 -0.00752 103 2PZ -0.08077 -0.14712 0.05006 0.14052 -0.09111 104 3S -0.34364 -0.33046 -1.08701 0.18982 -0.11687 105 3PX -0.51420 -0.33244 0.08346 -0.40275 -0.81846 106 3PY 0.26124 1.10042 -0.70544 0.33690 -0.66727 107 3PZ 0.18511 0.25884 -0.31045 -0.42870 0.38022 108 4XX -0.02176 0.02759 -0.02884 0.02792 -0.03900 109 4YY -0.01815 -0.04148 -0.03425 0.00727 0.00298 110 4ZZ 0.03199 0.00413 0.04002 -0.01383 0.01539 111 4XY 0.00398 -0.00047 0.02820 0.04978 0.00614 112 4XZ 0.01168 -0.01307 0.04529 -0.00215 0.04840 113 4YZ -0.00180 0.00121 0.00159 0.04211 -0.00143 114 12 H 1S 0.05092 -0.09004 0.08777 -0.01885 0.13302 115 2S -0.03642 -0.07374 0.00224 -0.07593 0.32405 116 13 H 1S -0.02691 -0.06952 0.09385 0.26343 0.15246 117 2S 0.12054 -0.14542 0.13416 0.03654 0.35356 118 14 C 1S 0.01174 0.00972 -0.00988 0.01712 0.00880 119 2S -0.05750 -0.05142 0.12618 -0.02009 0.01762 120 2PX -0.21870 -0.18899 -0.02674 0.18728 -0.16811 121 2PY -0.19178 -0.44922 -0.28070 0.16657 -0.00748 122 2PZ 0.08076 0.14713 0.04998 0.14051 0.09110 123 3S 0.34367 0.32998 -1.08714 0.18982 0.11692 124 3PX 0.51423 0.33242 0.08330 -0.40287 0.81842 125 3PY 0.26124 1.10074 0.70496 -0.33686 -0.66732 126 3PZ -0.18509 -0.25895 -0.31029 -0.42865 -0.38025 127 4XX 0.02176 -0.02760 -0.02882 0.02792 0.03900 128 4YY 0.01815 0.04147 -0.03427 0.00727 -0.00298 129 4ZZ -0.03200 -0.00411 0.04002 -0.01384 -0.01539 130 4XY 0.00398 -0.00049 -0.02820 -0.04978 0.00614 131 4XZ -0.01168 0.01309 0.04528 -0.00215 -0.04840 132 4YZ -0.00179 0.00121 -0.00159 -0.04211 -0.00143 133 15 H 1S -0.05094 0.09008 0.08773 -0.01885 -0.13299 134 2S 0.03641 0.07374 0.00221 -0.07589 -0.32405 135 16 H 1S 0.02690 0.06958 0.09382 0.26345 -0.15243 136 2S -0.12056 0.14548 0.13409 0.03656 -0.35356 137 17 O 1S -0.01223 0.00635 0.00051 0.01107 -0.01039 138 2S -0.03032 0.09802 0.11149 0.00572 -0.01327 139 2PX -0.07633 0.09564 0.08205 0.09352 -0.05391 140 2PY -0.11061 0.04196 -0.01044 0.14358 0.00128 141 2PZ -0.12314 0.12519 0.11505 0.06761 -0.08341 142 3S 0.52674 -0.47622 -0.41449 -0.41716 0.51115 143 3PX 0.21078 -0.09119 -0.21004 -0.26132 0.28160 144 3PY 0.03844 -0.09306 0.07255 -0.08306 0.09542 145 3PZ 0.04042 -0.05311 0.02262 -0.04195 -0.13016 146 4XX 0.03061 0.03148 -0.01388 -0.02805 0.02787 147 4YY -0.03183 0.02692 0.04179 0.00710 0.00411 148 4ZZ -0.01899 0.02255 0.04850 0.01483 -0.04157 149 4XY -0.02054 0.00839 0.01452 -0.00862 0.01900 150 4XZ -0.00157 0.00148 -0.01475 0.01202 -0.00622 151 4YZ 0.01356 0.00013 0.01826 -0.00053 -0.02357 152 18 O 1S 0.01223 -0.00635 0.00052 0.01107 0.01039 153 2S 0.03033 -0.09797 0.11154 0.00572 0.01330 154 2PX 0.07632 -0.09559 0.08210 0.09351 0.05390 155 2PY -0.11061 0.04196 0.01041 -0.14359 0.00126 156 2PZ 0.12313 -0.12513 0.11512 0.06761 0.08342 157 3S -0.52674 0.47601 -0.41474 -0.41714 -0.51119 158 3PX -0.21076 0.09107 -0.21009 -0.26130 -0.28161 159 3PY 0.03845 -0.09310 -0.07250 0.08306 0.09540 160 3PZ -0.04043 0.05312 0.02258 -0.04196 0.13015 161 4XX -0.03060 -0.03149 -0.01387 -0.02805 -0.02785 162 4YY 0.03183 -0.02690 0.04180 0.00710 -0.00410 163 4ZZ 0.01899 -0.02253 0.04851 0.01483 0.04158 164 4XY -0.02054 0.00838 -0.01452 0.00862 0.01901 165 4XZ 0.00157 -0.00148 -0.01475 0.01202 0.00622 166 4YZ 0.01357 0.00012 -0.01826 0.00053 -0.02358 167 19 C 1S 0.00000 0.00000 0.00881 0.00506 0.00000 168 2S 0.00000 0.00003 0.13891 -0.08913 0.00003 169 2PX -0.00001 0.00000 0.01394 -0.04647 -0.00001 170 2PY -0.19286 0.15604 -0.00005 -0.00001 0.06465 171 2PZ 0.00000 0.00004 0.17824 -0.01814 0.00000 172 3S 0.00001 -0.00010 -0.42303 0.12476 -0.00007 173 3PX 0.00004 -0.00001 -0.04181 0.09580 0.00005 174 3PY 0.28493 -0.35064 0.00010 0.00002 -0.28982 175 3PZ -0.00004 -0.00004 -0.26709 -0.04784 -0.00002 176 4XX 0.00000 0.00001 0.04303 -0.01953 0.00000 177 4YY 0.00000 0.00000 0.01652 0.01618 0.00001 178 4ZZ 0.00000 -0.00001 -0.02486 0.01186 0.00000 179 4XY 0.02646 -0.00737 0.00000 0.00000 0.02718 180 4XZ 0.00000 0.00000 0.01195 -0.02213 0.00000 181 4YZ -0.01066 0.00913 0.00000 0.00000 0.02033 182 20 H 1S 0.00000 0.00003 0.12770 -0.12313 0.00001 183 2S 0.00002 -0.00003 -0.10853 0.09018 0.00004 184 21 H 1S 0.00003 -0.00002 -0.06163 0.07076 0.00002 185 2S 0.00001 0.00005 0.27565 -0.01036 0.00001 186 22 H 1S 0.12467 -0.08974 -0.03609 -0.00373 0.15337 187 2S -0.14343 0.03688 -0.05919 -0.32249 -0.06882 188 23 H 1S -0.12467 0.08973 -0.03613 -0.00372 -0.15337 189 2S 0.14345 -0.03694 -0.05916 -0.32250 0.06876 86 87 88 89 90 V V V V V Eigenvalues -- 0.75259 0.79419 0.80298 0.81774 0.82567 1 1 C 1S 0.00368 -0.01234 0.01001 0.01320 -0.01072 2 2S -0.26719 0.07340 0.03615 -0.21391 0.05265 3 2PX -0.16888 0.19244 -0.17287 0.02258 -0.00746 4 2PY 0.03855 0.08942 0.05567 0.07496 -0.39303 5 2PZ 0.14190 0.05905 -0.09970 -0.06581 0.17213 6 3S 0.76344 -0.33533 -0.07679 -0.01104 0.90351 7 3PX 0.24106 -0.93562 0.22225 -0.07742 0.04661 8 3PY -0.10278 -0.02749 -0.07230 -0.04262 1.95778 9 3PZ -0.50035 0.06137 0.23222 0.37354 -0.86304 10 4XX -0.00905 0.01624 -0.01859 -0.01011 -0.01646 11 4YY -0.02995 -0.01654 0.00866 -0.02154 0.08192 12 4ZZ 0.02029 -0.00788 0.01515 0.00318 -0.03096 13 4XY -0.03028 -0.00460 -0.02262 0.00308 0.00190 14 4XZ 0.05920 -0.00200 0.01281 -0.01839 -0.00446 15 4YZ 0.01048 0.00545 -0.02694 -0.07238 -0.01652 16 2 C 1S 0.00903 -0.00316 0.00190 -0.01215 0.00423 17 2S -0.08784 0.03732 0.05214 -0.07599 0.04140 18 2PX -0.14812 -0.49695 0.07120 -0.12724 0.00595 19 2PY 0.03096 -0.09134 -0.06285 -0.20803 0.13143 20 2PZ 0.29326 -0.07313 0.04208 -0.03589 -0.26343 21 3S -0.27555 -0.09789 0.13771 0.19706 -0.51868 22 3PX 0.58852 2.41717 -0.11987 0.11217 -0.27104 23 3PY -0.48731 0.33334 0.29035 0.58421 -0.54312 24 3PZ -0.69167 0.53430 0.02791 0.44528 1.17560 25 4XX 0.00630 0.01177 0.02044 0.01256 -0.00084 26 4YY 0.00715 -0.00965 -0.01335 0.00858 0.01332 27 4ZZ -0.03472 0.00401 0.01463 -0.03642 -0.01721 28 4XY -0.02552 0.01990 0.00117 0.01212 0.00006 29 4XZ -0.01631 -0.02000 0.02681 0.01118 0.01368 30 4YZ -0.00790 -0.00179 0.00430 0.01664 0.00037 31 3 C 1S 0.00903 0.00316 0.00190 -0.01216 -0.00423 32 2S -0.08784 -0.03730 0.05215 -0.07600 -0.04140 33 2PX -0.14815 0.49695 0.07109 -0.12727 -0.00594 34 2PY -0.03099 -0.09132 0.06285 0.20803 0.13140 35 2PZ 0.29326 0.07312 0.04209 -0.03583 0.26344 36 3S -0.27556 0.09793 0.13766 0.19706 0.51864 37 3PX 0.58854 -2.41716 -0.11930 0.11236 0.27105 38 3PY 0.48740 0.33324 -0.29037 -0.58421 -0.54300 39 3PZ -0.69170 -0.53422 0.02789 0.44503 -1.17566 40 4XX 0.00630 -0.01176 0.02045 0.01256 0.00084 41 4YY 0.00715 0.00965 -0.01335 0.00858 -0.01332 42 4ZZ -0.03472 -0.00401 0.01462 -0.03643 0.01721 43 4XY 0.02553 0.01990 -0.00117 -0.01212 0.00006 44 4XZ -0.01631 0.02001 0.02680 0.01118 -0.01368 45 4YZ 0.00790 -0.00179 -0.00430 -0.01664 0.00037 46 4 C 1S 0.00369 0.01234 0.01001 0.01320 0.01072 47 2S -0.26719 -0.07338 0.03614 -0.21392 -0.05263 48 2PX -0.16883 -0.19249 -0.17286 0.02259 0.00745 49 2PY -0.03852 0.08941 -0.05568 -0.07501 -0.39301 50 2PZ 0.14189 -0.05908 -0.09967 -0.06580 -0.17214 51 3S 0.76347 0.33525 -0.07674 -0.01106 -0.90352 52 3PX 0.24096 0.93567 0.22211 -0.07746 -0.04662 53 3PY 0.10277 -0.02748 0.07233 0.04284 1.95772 54 3PZ -0.50038 -0.06129 0.23211 0.37346 0.86309 55 4XX -0.00906 -0.01624 -0.01859 -0.01011 0.01646 56 4YY -0.02994 0.01654 0.00865 -0.02156 -0.08192 57 4ZZ 0.02029 0.00789 0.01515 0.00319 0.03096 58 4XY 0.03028 -0.00459 0.02262 -0.00308 0.00190 59 4XZ 0.05920 0.00200 0.01281 -0.01839 0.00446 60 4YZ -0.01048 0.00546 0.02694 0.07237 -0.01654 61 5 C 1S -0.02065 0.00469 -0.01679 -0.00239 0.03287 62 2S -0.36448 0.05676 0.06982 0.06856 -0.21488 63 2PX 0.13031 -0.21051 0.17275 -0.20613 -0.06151 64 2PY -0.16711 0.28266 -0.08593 0.04244 0.16318 65 2PZ -0.22227 -0.10400 -0.03302 0.01707 0.32788 66 3S 0.76418 -0.07635 -0.16304 0.00121 0.34332 67 3PX -0.39896 1.12676 -0.37443 0.33031 0.48037 68 3PY 0.14645 -1.84656 0.01090 -0.24844 -0.79957 69 3PZ 0.56579 0.84410 -0.02371 -0.28858 -1.06614 70 4XX 0.02716 0.03415 -0.00814 0.00365 -0.00735 71 4YY -0.07082 -0.02427 0.02247 0.03905 -0.02421 72 4ZZ -0.01004 0.00033 -0.03402 -0.03555 0.03225 73 4XY 0.01732 -0.02240 -0.02500 0.05391 -0.00583 74 4XZ -0.01166 0.03234 0.02508 0.01400 0.00586 75 4YZ -0.00192 -0.00396 -0.02198 -0.09084 0.01508 76 6 H 1S -0.14971 -0.06442 -0.23977 -0.36798 0.27602 77 2S 0.11900 0.09157 0.19839 0.16710 -1.02671 78 7 C 1S -0.02065 -0.00470 -0.01679 -0.00239 -0.03287 79 2S -0.36449 -0.05673 0.06982 0.06859 0.21486 80 2PX 0.13035 0.21053 0.17270 -0.20613 0.06154 81 2PY 0.16715 0.28266 0.08588 -0.04244 0.16320 82 2PZ -0.22225 0.10401 -0.03303 0.01704 -0.32788 83 3S 0.76430 0.07635 -0.16303 0.00116 -0.34331 84 3PX -0.39916 -1.12678 -0.37418 0.33037 -0.48041 85 3PY -0.14658 -1.84649 -0.01052 0.24847 -0.79964 86 3PZ 0.56575 -0.84421 -0.02352 -0.28845 1.06616 87 4XX 0.02716 -0.03415 -0.00813 0.00365 0.00735 88 4YY -0.07082 0.02428 0.02246 0.03904 0.02420 89 4ZZ -0.01004 -0.00034 -0.03402 -0.03555 -0.03225 90 4XY -0.01732 -0.02239 0.02500 -0.05391 -0.00583 91 4XZ -0.01166 -0.03234 0.02508 0.01400 -0.00586 92 4YZ 0.00192 -0.00395 0.02198 0.09084 0.01508 93 8 H 1S -0.14972 0.06434 -0.23978 -0.36800 -0.27598 94 2S 0.11900 -0.09153 0.19839 0.16718 1.02670 95 9 H 1S -0.01414 0.05688 -0.03788 -0.09720 -0.06399 96 2S -0.26808 -0.22321 0.23006 0.27753 0.29686 97 10 H 1S -0.01416 -0.05690 -0.03787 -0.09719 0.06400 98 2S -0.26806 0.22329 0.23003 0.27753 -0.29689 99 11 C 1S -0.01537 0.00023 0.00319 -0.01360 -0.01314 100 2S -0.05394 -0.03960 0.07576 -0.16193 0.11411 101 2PX 0.06666 0.18027 0.05233 -0.00085 -0.22523 102 2PY 0.14954 -0.29634 0.00712 -0.00890 0.11885 103 2PZ 0.19432 -0.18788 0.06488 -0.00080 -0.36282 104 3S -0.20907 0.38205 -0.15845 0.44933 -0.41698 105 3PX -0.02435 -0.93822 -0.15922 0.22819 0.99871 106 3PY -0.27528 1.25076 -0.03155 0.28885 -0.52955 107 3PZ -0.48317 1.01571 -0.18436 -0.11043 0.84972 108 4XX -0.01467 0.03667 -0.00075 -0.03215 0.02467 109 4YY -0.00749 -0.02696 0.00197 0.00825 0.01605 110 4ZZ -0.00726 -0.00378 0.01605 -0.01517 -0.04550 111 4XY 0.01598 -0.00960 0.01446 0.00182 0.00434 112 4XZ 0.01818 -0.01690 0.00375 -0.03141 0.03145 113 4YZ 0.04378 0.00254 0.03327 -0.02552 0.01486 114 12 H 1S -0.24988 -0.05739 -0.01762 -0.04946 -0.29859 115 2S -0.11611 0.28657 -0.02131 -0.27395 0.83044 116 13 H 1S -0.00563 0.06834 0.11364 -0.26441 0.13745 117 2S 0.09379 -0.15235 0.10044 -0.05201 -0.65697 118 14 C 1S -0.01537 -0.00023 0.00318 -0.01360 0.01314 119 2S -0.05393 0.03961 0.07575 -0.16194 -0.11410 120 2PX 0.06663 -0.18025 0.05238 -0.00080 0.22523 121 2PY -0.14956 -0.29635 -0.00704 0.00894 0.11884 122 2PZ 0.19433 0.18788 0.06484 -0.00076 0.36283 123 3S -0.20906 -0.38207 -0.15837 0.44936 0.41694 124 3PX -0.02421 0.93818 -0.15951 0.22793 -0.99874 125 3PY 0.27526 1.25082 0.03121 -0.28903 -0.52949 126 3PZ -0.48324 -1.01570 -0.18412 -0.11052 -0.84976 127 4XX -0.01467 -0.03667 -0.00074 -0.03215 -0.02466 128 4YY -0.00749 0.02696 0.00196 0.00824 -0.01605 129 4ZZ -0.00727 0.00379 0.01605 -0.01517 0.04550 130 4XY -0.01598 -0.00961 -0.01446 -0.00182 0.00435 131 4XZ 0.01817 0.01690 0.00375 -0.03141 -0.03145 132 4YZ -0.04378 0.00253 -0.03327 0.02552 0.01486 133 15 H 1S -0.24990 0.05739 -0.01764 -0.04943 0.29859 134 2S -0.11615 -0.28660 -0.02124 -0.27404 -0.83042 135 16 H 1S -0.00565 -0.06834 0.11366 -0.26443 -0.13743 136 2S 0.09374 0.15238 0.10042 -0.05190 0.65699 137 17 O 1S 0.01380 -0.00096 -0.00131 0.00807 -0.00275 138 2S -0.14962 0.07771 0.20021 -0.03828 0.00494 139 2PX 0.11847 0.01206 -0.25333 -0.00107 -0.00262 140 2PY 0.11152 -0.03404 0.00767 0.17863 0.02341 141 2PZ 0.02984 0.04390 0.06598 -0.00819 -0.03558 142 3S -0.30983 -0.05588 -0.43333 0.06552 0.14609 143 3PX -0.25912 -0.04935 0.06979 -0.04297 0.09089 144 3PY -0.27059 0.16768 -0.01880 -0.17280 0.05682 145 3PZ -0.01609 -0.10755 -0.11130 -0.07334 0.07560 146 4XX -0.09195 0.00487 0.02417 0.03664 0.00547 147 4YY -0.04329 0.04176 0.07690 -0.05718 0.01299 148 4ZZ -0.00783 0.02314 0.07147 -0.00957 -0.01388 149 4XY 0.01925 0.03395 0.00782 -0.04759 0.01331 150 4XZ 0.02330 -0.03375 0.00323 -0.03611 0.01662 151 4YZ -0.00827 -0.00217 0.00838 0.00356 -0.00037 152 18 O 1S 0.01380 0.00096 -0.00131 0.00807 0.00275 153 2S -0.14962 -0.07767 0.20023 -0.03826 -0.00494 154 2PX 0.11848 -0.01211 -0.25332 -0.00107 0.00262 155 2PY -0.11153 -0.03405 -0.00766 -0.17862 0.02342 156 2PZ 0.02986 -0.04389 0.06599 -0.00820 0.03558 157 3S -0.30989 0.05578 -0.43334 0.06551 -0.14611 158 3PX -0.25916 0.04936 0.06978 -0.04297 -0.09088 159 3PY 0.27061 0.16769 0.01876 0.17278 0.05681 160 3PZ -0.01608 0.10754 -0.11133 -0.07335 -0.07559 161 4XX -0.09195 -0.00487 0.02417 0.03664 -0.00547 162 4YY -0.04329 -0.04175 0.07691 -0.05718 -0.01298 163 4ZZ -0.00782 -0.02312 0.07147 -0.00957 0.01388 164 4XY -0.01925 0.03395 -0.00783 0.04759 0.01330 165 4XZ 0.02330 0.03375 0.00322 -0.03611 -0.01662 166 4YZ 0.00826 -0.00217 -0.00837 -0.00356 -0.00037 167 19 C 1S -0.00771 0.00001 0.06865 -0.00910 0.00000 168 2S -0.43963 -0.00001 -0.10388 0.27390 -0.00002 169 2PX -0.00585 -0.00002 -0.09955 -0.33753 0.00003 170 2PY 0.00000 0.06193 -0.00001 0.00000 0.05020 171 2PZ 0.02494 -0.00004 -0.28477 -0.33321 0.00003 172 3S 0.94769 -0.00002 -0.06289 -0.34845 0.00004 173 3PX -0.30678 0.00012 0.65444 1.12843 -0.00009 174 3PY -0.00002 -0.08803 0.00002 0.00001 -0.10862 175 3PZ 0.07185 0.00006 0.62244 0.55254 -0.00007 176 4XX 0.03341 0.00001 0.12011 -0.08635 0.00001 177 4YY -0.02004 0.00000 -0.01717 0.10283 0.00000 178 4ZZ -0.05873 0.00000 -0.02405 0.03123 0.00000 179 4XY 0.00000 -0.00286 0.00000 0.00000 0.00459 180 4XZ -0.04120 0.00001 0.03975 0.01653 0.00000 181 4YZ 0.00000 -0.01152 0.00000 0.00000 0.00410 182 20 H 1S -0.08883 0.00008 0.78629 -0.30246 0.00003 183 2S -0.48908 0.00003 -0.05981 1.19407 -0.00011 184 21 H 1S -0.26369 0.00003 0.22556 0.09377 -0.00002 185 2S -0.01341 -0.00003 -0.33895 -0.46619 0.00006 186 22 H 1S 0.05642 0.07848 0.15304 0.25632 0.05913 187 2S 0.09259 -0.04482 -0.24618 -0.49566 -0.98858 188 23 H 1S 0.05639 -0.07842 0.15306 0.25634 -0.05915 189 2S 0.09258 0.04475 -0.24621 -0.49562 0.98863 91 92 93 94 95 V V V V V Eigenvalues -- 0.83885 0.84188 0.85425 0.85602 0.85728 1 1 C 1S 0.01666 -0.02331 0.00371 0.02023 0.02233 2 2S -0.25514 -0.09336 -0.24723 0.10895 -0.27940 3 2PX -0.03094 -0.05875 -0.05774 0.11538 0.00716 4 2PY 0.20786 -0.02998 0.18732 -0.01318 -0.04479 5 2PZ -0.18477 0.63605 -0.06081 -0.17433 -0.29034 6 3S 0.68885 1.75286 1.02839 -0.46663 0.65091 7 3PX 0.01005 0.28803 0.01476 -0.13951 -0.15249 8 3PY -0.65296 -0.16987 -0.78155 0.37867 -0.19620 9 3PZ 0.65237 -3.47226 0.21600 0.24664 0.42630 10 4XX -0.01781 0.00709 0.00712 -0.01262 -0.02402 11 4YY -0.00453 0.00254 0.00338 -0.00691 -0.00562 12 4ZZ -0.00557 0.01485 -0.04067 0.05957 0.00559 13 4XY 0.00982 -0.00121 -0.01105 0.01414 0.00117 14 4XZ -0.01285 0.00855 -0.01388 0.00987 -0.00572 15 4YZ -0.05329 0.00872 0.04089 -0.06195 -0.04270 16 2 C 1S -0.00873 0.01308 -0.00873 0.01060 0.03126 17 2S -0.03386 -0.02363 0.00690 0.06167 -0.30489 18 2PX 0.02274 -0.02737 -0.03233 0.01070 -0.08203 19 2PY -0.19054 0.33699 -0.10626 0.28188 0.43405 20 2PZ 0.02464 0.27763 0.17719 -0.15063 -0.08391 21 3S 0.10881 -1.11262 0.18137 0.09240 0.41361 22 3PX -0.13292 0.35848 0.04659 0.05484 0.44732 23 3PY 0.68982 -1.63554 0.57767 -0.81915 -1.09900 24 3PZ -0.16883 -2.25290 -0.89594 0.51425 -0.08543 25 4XX -0.01927 0.02971 -0.03761 0.05060 -0.03791 26 4YY 0.02361 0.01583 0.00287 -0.03438 0.08642 27 4ZZ -0.00691 -0.06978 0.03175 0.00535 -0.06848 28 4XY 0.00768 0.00137 -0.00734 -0.02407 0.00522 29 4XZ -0.00955 -0.00359 0.01313 -0.01908 -0.01328 30 4YZ -0.01457 -0.05118 -0.04605 0.03507 0.02002 31 3 C 1S -0.00873 -0.01309 -0.00874 0.01059 -0.03126 32 2S -0.03386 0.02362 0.00691 0.06179 0.30486 33 2PX 0.02274 0.02737 -0.03233 0.01074 0.08203 34 2PY 0.19048 0.33706 0.10626 -0.28169 0.43416 35 2PZ 0.02470 -0.27759 0.17725 -0.15060 0.08399 36 3S 0.10859 1.11268 0.18130 0.09221 -0.41369 37 3PX -0.13289 -0.35850 0.04652 0.05466 -0.44734 38 3PY -0.68951 -1.63587 -0.57763 0.81868 -1.09932 39 3PZ -0.16924 2.25275 -0.89621 0.51428 0.08521 40 4XX -0.01927 -0.02972 -0.03761 0.05062 0.03789 41 4YY 0.02361 -0.01582 0.00287 -0.03441 -0.08640 42 4ZZ -0.00692 0.06977 0.03175 0.00537 0.06848 43 4XY -0.00768 0.00136 0.00734 0.02408 0.00521 44 4XZ -0.00955 0.00359 0.01313 -0.01907 0.01328 45 4YZ 0.01458 -0.05118 0.04606 -0.03507 0.02002 46 4 C 1S 0.01665 0.02331 0.00371 0.02022 -0.02234 47 2S -0.25515 0.09327 -0.24720 0.10907 0.27938 48 2PX -0.03095 0.05875 -0.05775 0.11538 -0.00721 49 2PY -0.20783 -0.03001 -0.18736 0.01317 -0.04480 50 2PZ -0.18466 -0.63611 -0.06074 -0.17419 0.29042 51 3S 0.68920 -1.75263 1.02837 -0.46687 -0.65079 52 3PX 0.01012 -0.28802 0.01480 -0.13944 0.15256 53 3PY 0.65288 -0.16985 0.78169 -0.37877 -0.19609 54 3PZ 0.65176 3.47245 0.21572 0.24636 -0.42646 55 4XX -0.01781 -0.00710 0.00713 -0.01261 0.02403 56 4YY -0.00453 -0.00254 0.00337 -0.00691 0.00563 57 4ZZ -0.00557 -0.01485 -0.04067 0.05957 -0.00562 58 4XY -0.00982 -0.00121 0.01105 -0.01414 0.00117 59 4XZ -0.01285 -0.00855 -0.01388 0.00987 0.00572 60 4YZ 0.05329 0.00873 -0.04089 0.06192 -0.04272 61 5 C 1S -0.00669 -0.00293 0.00163 -0.00161 0.00086 62 2S 0.22622 -0.07350 0.07748 0.20465 -0.14322 63 2PX -0.12609 0.12508 0.11470 0.15341 -0.01502 64 2PY -0.05571 -0.11621 -0.06212 -0.06241 0.20654 65 2PZ -0.16098 -0.05413 0.06968 -0.28642 0.01945 66 3S -0.70599 0.69436 -0.40800 -0.21787 0.43863 67 3PX 0.16056 -0.83048 -0.41806 0.02075 0.33819 68 3PY 0.16049 1.01081 0.10285 0.28989 -0.50361 69 3PZ 0.25834 0.41856 -0.16870 0.66089 0.32162 70 4XX 0.00494 -0.01203 0.01373 -0.00102 -0.02377 71 4YY 0.02831 0.00906 -0.00759 0.00681 -0.01890 72 4ZZ -0.02803 0.02478 -0.00170 0.03674 0.03239 73 4XY 0.02278 0.02125 -0.00257 -0.02454 0.01427 74 4XZ 0.00746 0.01166 0.00616 -0.00442 0.00662 75 4YZ -0.01111 0.01006 0.04024 -0.04857 0.02520 76 6 H 1S -0.08255 0.02072 0.04482 -0.01037 0.21480 77 2S 0.44623 0.18243 -0.09880 0.51501 -0.25936 78 7 C 1S -0.00669 0.00293 0.00163 -0.00161 -0.00086 79 2S 0.22621 0.07356 0.07749 0.20472 0.14312 80 2PX -0.12606 -0.12510 0.11472 0.15344 0.01494 81 2PY 0.05573 -0.11619 0.06216 0.06252 0.20650 82 2PZ -0.16098 0.05410 0.06970 -0.28644 -0.01932 83 3S -0.70587 -0.69455 -0.40803 -0.21807 -0.43849 84 3PX 0.16041 0.83047 -0.41823 0.02055 -0.33817 85 3PY -0.16069 1.01080 -0.10301 -0.29016 -0.50346 86 3PZ 0.25839 -0.41850 -0.16882 0.66080 -0.32193 87 4XX 0.00494 0.01203 0.01373 -0.00101 0.02377 88 4YY 0.02831 -0.00906 -0.00758 0.00682 0.01890 89 4ZZ -0.02803 -0.02479 -0.00170 0.03673 -0.03240 90 4XY -0.02279 0.02124 0.00257 0.02455 0.01425 91 4XZ 0.00747 -0.01165 0.00616 -0.00442 -0.00662 92 4YZ 0.01111 0.01006 -0.04024 0.04858 0.02518 93 8 H 1S -0.08254 -0.02076 0.04479 -0.01047 -0.21481 94 2S 0.44625 -0.18234 -0.09880 0.51518 0.25914 95 9 H 1S -0.01062 -0.13020 0.00637 0.01785 -0.35985 96 2S 0.32359 0.81110 0.31116 -0.37236 1.17274 97 10 H 1S -0.01064 0.13019 0.00639 0.01801 0.35984 98 2S 0.32373 -0.81098 0.31112 -0.37285 -1.17260 99 11 C 1S -0.00246 -0.00765 0.00812 -0.00991 -0.00137 100 2S -0.01234 0.03642 -0.02281 0.44067 0.03708 101 2PX -0.13682 0.15957 -0.19369 0.01510 0.26064 102 2PY -0.02498 -0.13327 -0.00990 0.14421 0.03579 103 2PZ -0.31388 -0.00851 -0.32554 -0.26450 0.25232 104 3S 0.05230 -0.29505 -0.30731 -0.81091 -0.13008 105 3PX 0.43430 -0.76033 0.50686 -0.38901 -0.80898 106 3PY 0.17688 0.98099 -0.07259 -0.42627 0.12610 107 3PZ 0.52501 -0.01270 0.53415 0.47440 -0.83204 108 4XX 0.03151 0.00823 0.04725 0.00456 0.00439 109 4YY 0.01001 -0.01216 -0.02194 0.05387 0.00436 110 4ZZ -0.04753 -0.00969 -0.03227 0.00423 -0.00643 111 4XY 0.03341 -0.00982 0.06643 -0.06709 -0.02775 112 4XZ 0.00802 0.01915 0.05694 0.00862 0.00768 113 4YZ 0.01506 0.01217 0.03181 0.10165 0.00636 114 12 H 1S -0.16918 -0.00232 -0.14198 -0.26831 -0.00391 115 2S 0.42340 -0.01029 0.55174 0.84591 -0.42020 116 13 H 1S 0.09218 0.01114 0.40033 0.00230 -0.02214 117 2S -0.55969 0.10988 -0.76531 0.27505 0.68150 118 14 C 1S -0.00246 0.00765 0.00812 -0.00991 0.00138 119 2S -0.01233 -0.03642 -0.02281 0.44066 -0.03727 120 2PX -0.13680 -0.15961 -0.19370 0.01499 -0.26062 121 2PY 0.02501 -0.13328 0.00993 -0.14418 0.03586 122 2PZ -0.31388 0.00841 -0.32555 -0.26464 -0.25216 123 3S 0.05223 0.29504 -0.30730 -0.81086 0.13048 124 3PX 0.43419 0.76044 0.50687 -0.38866 0.80909 125 3PY -0.17705 0.98097 0.07254 0.42625 0.12587 126 3PZ 0.52500 0.01290 0.53419 0.47486 0.83177 127 4XX 0.03151 -0.00823 0.04725 0.00456 -0.00440 128 4YY 0.01001 0.01216 -0.02194 0.05388 -0.00438 129 4ZZ -0.04753 0.00967 -0.03227 0.00422 0.00643 130 4XY -0.03341 -0.00982 -0.06644 0.06708 -0.02778 131 4XZ 0.00803 -0.01914 0.05694 0.00863 -0.00769 132 4YZ -0.01505 0.01216 -0.03181 -0.10165 0.00640 133 15 H 1S -0.16918 0.00227 -0.14196 -0.26831 0.00404 134 2S 0.42342 0.01042 0.55174 0.84614 0.41975 135 16 H 1S 0.09219 -0.01110 0.40032 0.00232 0.02209 136 2S -0.55968 -0.11004 -0.76533 0.27471 -0.68153 137 17 O 1S 0.00233 0.00165 -0.00047 -0.00333 -0.00034 138 2S -0.02371 0.02943 0.03248 0.00915 0.03253 139 2PX -0.03684 0.01925 0.08213 0.05795 -0.02414 140 2PY 0.02725 -0.05314 -0.11463 0.02707 0.00825 141 2PZ -0.07878 -0.02650 0.08394 -0.01003 -0.10014 142 3S 0.10492 -0.31648 -0.04911 -0.02060 -0.09606 143 3PX 0.16802 -0.11601 -0.18388 -0.02240 -0.01037 144 3PY -0.06152 -0.03854 0.10576 -0.06484 0.04274 145 3PZ 0.11812 0.06869 -0.11829 -0.05792 0.04669 146 4XX 0.00193 -0.00453 0.01123 0.00630 0.00451 147 4YY -0.03748 -0.00617 0.01791 0.00543 0.02378 148 4ZZ 0.02596 0.02940 0.00503 -0.02117 -0.00048 149 4XY 0.01733 -0.01304 -0.01290 -0.01247 -0.00149 150 4XZ -0.02924 0.01387 -0.00628 0.02806 0.01606 151 4YZ 0.03280 0.01247 -0.01754 -0.02226 -0.00060 152 18 O 1S 0.00233 -0.00165 -0.00047 -0.00333 0.00034 153 2S -0.02370 -0.02943 0.03248 0.00914 -0.03254 154 2PX -0.03684 -0.01927 0.08214 0.05796 0.02411 155 2PY -0.02724 -0.05314 0.11464 -0.02706 0.00825 156 2PZ -0.07879 0.02649 0.08397 -0.01000 0.10014 157 3S 0.10486 0.31649 -0.04912 -0.02057 0.09606 158 3PX 0.16800 0.11603 -0.18388 -0.02239 0.01039 159 3PY 0.06153 -0.03854 -0.10575 0.06486 0.04273 160 3PZ 0.11814 -0.06868 -0.11830 -0.05793 -0.04664 161 4XX 0.00193 0.00454 0.01122 0.00629 -0.00451 162 4YY -0.03748 0.00617 0.01790 0.00541 -0.02378 163 4ZZ 0.02597 -0.02939 0.00503 -0.02116 0.00049 164 4XY -0.01733 -0.01303 0.01290 0.01247 -0.00149 165 4XZ -0.02923 -0.01388 -0.00628 0.02805 -0.01607 166 4YZ -0.03281 0.01247 0.01753 0.02226 -0.00061 167 19 C 1S -0.01174 0.00000 -0.00885 0.00641 0.00000 168 2S 0.13010 0.00002 0.17473 -0.17757 0.00004 169 2PX 0.37674 0.00001 -0.42382 -0.01420 0.00002 170 2PY 0.00000 -0.03166 0.00000 0.00001 0.01574 171 2PZ 0.52341 0.00001 -0.32438 -0.09239 0.00003 172 3S -0.15896 -0.00004 -0.48909 0.41445 -0.00008 173 3PX -0.72625 0.00001 0.86053 -0.26825 0.00003 174 3PY -0.00001 0.10660 0.00000 -0.00001 -0.02076 175 3PZ -1.19967 -0.00002 0.94014 0.07087 -0.00006 176 4XX 0.07192 0.00000 -0.05891 -0.04627 0.00001 177 4YY 0.04133 0.00000 -0.00559 -0.03446 0.00001 178 4ZZ -0.10449 0.00000 0.05722 0.07116 -0.00002 179 4XY 0.00000 -0.00381 0.00000 0.00000 0.00262 180 4XZ 0.03504 0.00000 -0.01968 -0.01594 0.00001 181 4YZ 0.00000 -0.02059 0.00000 0.00000 0.00276 182 20 H 1S 0.28070 0.00002 -0.33327 -0.21127 0.00007 183 2S -0.93889 0.00000 1.11732 -0.04226 -0.00003 184 21 H 1S -0.47516 -0.00002 0.15362 0.29646 -0.00007 185 2S 1.30989 0.00004 -0.76035 -0.46191 0.00014 186 22 H 1S 0.12236 0.25167 -0.16440 0.30584 -0.23104 187 2S -0.86535 -1.46439 -0.37451 -0.22252 0.61504 188 23 H 1S 0.12241 -0.25164 -0.16435 0.30595 0.23092 189 2S -0.86564 1.46413 -0.37465 -0.22282 -0.61490 96 97 98 99 100 V V V V V Eigenvalues -- 0.87661 0.88861 0.88950 0.89936 0.91902 1 1 C 1S 0.00293 -0.00212 0.02026 -0.01384 0.00092 2 2S -0.06267 -0.10905 -0.22411 0.23029 -0.43794 3 2PX 0.05425 -0.01726 0.01198 0.00861 -0.00934 4 2PY 0.14759 -0.09926 -0.55750 -0.23961 0.24031 5 2PZ -0.17539 0.08033 0.01498 0.45032 -0.10238 6 3S 0.02195 -0.39783 1.79858 -0.95932 1.10688 7 3PX 0.05729 -0.10938 0.06021 0.02309 0.09079 8 3PY -0.34019 0.51271 1.95365 0.65917 -1.57868 9 3PZ 0.56552 -0.18570 -0.37113 -0.87275 -0.71691 10 4XX -0.00954 0.01339 -0.02646 0.06942 -0.03909 11 4YY -0.03274 -0.03245 0.10778 0.00017 -0.05340 12 4ZZ 0.02077 0.00701 -0.04633 -0.02638 0.02196 13 4XY 0.00394 0.02198 0.00117 -0.00105 0.00110 14 4XZ 0.02161 -0.06611 0.01500 0.00421 0.00094 15 4YZ -0.01842 -0.03797 0.00456 0.03498 -0.01180 16 2 C 1S 0.02038 -0.00317 -0.00176 0.00557 -0.00855 17 2S -0.26398 -0.07906 0.12141 -0.21217 0.16041 18 2PX 0.07743 -0.07586 0.04882 0.01724 -0.03524 19 2PY 0.26801 -0.03988 -0.03984 0.10585 -0.20252 20 2PZ 0.04984 -0.08162 -0.13924 -0.10084 0.24846 21 3S 0.59251 -0.14825 -0.64818 0.16595 -0.55968 22 3PX 0.27693 0.00686 0.24569 0.00526 0.10542 23 3PY -0.74196 -0.19309 -0.47197 -0.52515 0.43059 24 3PZ 0.12671 0.62231 0.21106 0.29580 -2.02489 25 4XX -0.02300 0.02839 0.05784 -0.01311 0.07937 26 4YY 0.04330 -0.01295 -0.06731 0.03251 -0.02930 27 4ZZ -0.03193 -0.03855 0.01025 -0.05128 -0.05088 28 4XY 0.01894 0.00511 0.01779 0.00549 -0.00997 29 4XZ -0.01087 0.00909 -0.01800 0.00356 0.00488 30 4YZ 0.01314 0.03176 0.01176 -0.01194 0.05550 31 3 C 1S -0.02038 -0.00317 0.00176 0.00557 0.00855 32 2S 0.26397 -0.07878 -0.12161 -0.21217 -0.16041 33 2PX -0.07742 -0.07575 -0.04897 0.01726 0.03525 34 2PY 0.26799 0.03998 -0.03979 -0.10585 -0.20247 35 2PZ -0.04983 -0.08194 0.13904 -0.10085 -0.24847 36 3S -0.59249 -0.14974 0.64785 0.16594 0.55966 37 3PX -0.27692 0.00739 -0.24569 0.00524 -0.10546 38 3PY -0.74188 0.19409 -0.47139 0.52520 0.43043 39 3PZ -0.12675 0.62280 -0.20965 0.29588 2.02489 40 4XX 0.02300 0.02851 -0.05777 -0.01310 -0.07937 41 4YY -0.04330 -0.01309 0.06728 0.03251 0.02930 42 4ZZ 0.03193 -0.03853 -0.01034 -0.05128 0.05088 43 4XY 0.01894 -0.00515 0.01778 -0.00549 -0.00997 44 4XZ 0.01087 0.00905 0.01802 0.00356 -0.00489 45 4YZ 0.01313 -0.03179 0.01169 0.01194 0.05550 46 4 C 1S -0.00293 -0.00207 -0.02027 -0.01384 -0.00092 47 2S 0.06269 -0.10952 0.22390 0.23024 0.43792 48 2PX -0.05424 -0.01723 -0.01200 0.00861 0.00935 49 2PY 0.14759 0.10048 -0.55725 0.23965 0.24031 50 2PZ 0.17542 0.08039 -0.01477 0.45031 0.10241 51 3S -0.02199 -0.39394 -1.79958 -0.95905 -1.10685 52 3PX -0.05729 -0.10926 -0.06047 0.02312 -0.09077 53 3PY -0.34019 -0.51700 1.95239 -0.65937 -1.57870 54 3PZ -0.56557 -0.18659 0.37069 -0.87274 0.71683 55 4XX 0.00954 0.01333 0.02649 0.06941 0.03909 56 4YY 0.03275 -0.03221 -0.10785 0.00018 0.05340 57 4ZZ -0.02077 0.00692 0.04634 -0.02639 -0.02197 58 4XY 0.00394 -0.02198 0.00113 0.00105 0.00109 59 4XZ -0.02160 -0.06608 -0.01514 0.00421 -0.00093 60 4YZ -0.01842 0.03796 0.00464 -0.03498 -0.01179 61 5 C 1S -0.01961 -0.00163 -0.00480 -0.01026 0.01047 62 2S 0.17436 -0.55651 0.13539 0.14491 -0.17737 63 2PX 0.00862 0.00803 -0.00742 0.01273 0.06349 64 2PY -0.11126 0.19472 -0.05721 -0.00253 -0.03627 65 2PZ -0.30897 0.39571 -0.44929 -0.21130 0.12371 66 3S -0.04213 1.44149 0.00675 -0.20202 0.18017 67 3PX -0.07989 0.21714 0.32325 0.15474 -1.05885 68 3PY 0.42932 -0.46906 0.46827 0.02656 0.49024 69 3PZ 1.20732 -0.83677 1.53781 0.25116 -0.15980 70 4XX 0.03391 -0.07483 -0.00505 -0.02748 -0.06371 71 4YY 0.01635 -0.04044 0.01510 0.04687 -0.00447 72 4ZZ -0.02745 0.03103 0.01792 -0.01736 0.05847 73 4XY 0.01321 -0.02969 -0.01200 0.05961 -0.00874 74 4XZ -0.01177 0.00469 0.00737 0.04876 -0.01046 75 4YZ -0.00772 0.00521 -0.02872 -0.05017 0.01279 76 6 H 1S -0.26782 0.24486 -0.04205 -0.30793 0.31052 77 2S 1.01713 -1.15569 1.04296 0.49036 -0.40714 78 7 C 1S 0.01960 -0.00164 0.00479 -0.01027 -0.01047 79 2S -0.17433 -0.55622 -0.13659 0.14494 0.17739 80 2PX -0.00861 0.00801 0.00742 0.01274 -0.06348 81 2PY -0.11126 -0.19461 -0.05765 0.00254 -0.03626 82 2PZ 0.30893 0.39473 0.45012 -0.21136 -0.12373 83 3S 0.04208 1.44156 -0.00359 -0.20207 -0.18024 84 3PX 0.07990 0.21788 -0.32272 0.15478 1.05882 85 3PY 0.42933 0.46807 0.46934 -0.02665 0.49023 86 3PZ -1.20723 -0.83338 -1.53957 0.25135 0.15986 87 4XX -0.03391 -0.07484 0.00489 -0.02748 0.06371 88 4YY -0.01634 -0.04041 -0.01518 0.04687 0.00447 89 4ZZ 0.02745 0.03107 -0.01785 -0.01735 -0.05847 90 4XY 0.01321 0.02971 -0.01195 -0.05961 -0.00875 91 4XZ 0.01177 0.00471 -0.00736 0.04876 0.01047 92 4YZ -0.00772 -0.00515 -0.02872 0.05017 0.01279 93 8 H 1S 0.26780 0.24477 0.04255 -0.30795 -0.31054 94 2S -1.01705 -1.15343 -1.04542 0.49051 0.40718 95 9 H 1S -0.20953 -0.15551 0.15083 0.15449 0.15688 96 2S 0.79845 -0.03321 -0.20214 -0.56797 -0.59373 97 10 H 1S 0.20955 -0.15517 -0.15115 0.15451 -0.15689 98 2S -0.79852 -0.03367 0.20194 -0.56797 0.59377 99 11 C 1S 0.01074 -0.01668 0.00456 0.00069 0.00131 100 2S -0.07693 -0.31644 -0.18309 -0.14517 -0.09201 101 2PX -0.21624 -0.05366 -0.01649 -0.18244 -0.12396 102 2PY 0.00596 0.03668 -0.12096 -0.08040 -0.14727 103 2PZ -0.53219 -0.25808 0.15539 -0.16948 -0.11785 104 3S 0.00293 0.75056 0.08481 0.49955 0.43377 105 3PX 0.53143 0.04965 -0.09179 0.21947 -0.22936 106 3PY 0.11855 0.14789 0.54510 0.19687 0.79900 107 3PZ 1.61130 0.31221 -0.38085 0.09650 -0.07072 108 4XX 0.01033 -0.01227 0.00734 0.00502 0.06970 109 4YY -0.00481 -0.01777 -0.02128 -0.00212 -0.01706 110 4ZZ -0.00844 -0.03092 -0.02061 -0.02144 -0.06100 111 4XY -0.00238 0.01807 0.02223 0.05609 0.03383 112 4XZ 0.03837 0.00158 0.05579 -0.01683 0.03458 113 4YZ 0.02525 0.08321 -0.01236 0.03499 0.01878 114 12 H 1S -0.06964 -0.36991 0.02805 -0.16351 -0.20059 115 2S 0.99361 0.35885 -0.34549 0.05400 0.01693 116 13 H 1S 0.25295 0.00934 0.22315 0.16785 0.25945 117 2S -0.98079 -0.44690 -0.23716 -0.44693 -0.51481 118 14 C 1S -0.01074 -0.01667 -0.00459 0.00069 -0.00131 119 2S 0.07695 -0.31682 0.18239 -0.14520 0.09204 120 2PX 0.21624 -0.05369 0.01637 -0.18246 0.12400 121 2PY 0.00593 -0.03641 -0.12102 0.08043 -0.14729 122 2PZ 0.53219 -0.25771 -0.15597 -0.16948 0.11784 123 3S -0.00298 0.75070 -0.08311 0.49957 -0.43383 124 3PX -0.53145 0.04944 0.09187 0.21950 0.22931 125 3PY 0.11865 -0.14909 0.54474 -0.19692 0.79901 126 3PZ -1.61129 0.31129 0.38155 0.09651 0.07076 127 4XX -0.01033 -0.01225 -0.00737 0.00502 -0.06970 128 4YY 0.00481 -0.01781 0.02125 -0.00213 0.01707 129 4ZZ 0.00844 -0.03098 0.02054 -0.02144 0.06100 130 4XY -0.00238 -0.01812 0.02219 -0.05610 0.03383 131 4XZ -0.03837 0.00170 -0.05579 -0.01682 -0.03459 132 4YZ 0.02525 -0.08318 -0.01255 -0.03498 0.01877 133 15 H 1S 0.06964 -0.36986 -0.02888 -0.16351 0.20057 134 2S -0.99359 0.35806 0.34628 0.05401 -0.01692 135 16 H 1S -0.25293 0.00981 -0.22312 0.16791 -0.25948 136 2S 0.98081 -0.44736 0.23618 -0.44703 0.51487 137 17 O 1S 0.00608 -0.00890 -0.00124 0.00142 -0.00192 138 2S -0.07459 -0.02465 0.03071 0.09347 0.13442 139 2PX -0.02319 -0.09771 -0.07306 -0.07003 -0.04650 140 2PY 0.02906 0.02814 -0.02650 0.09665 -0.15160 141 2PZ 0.00926 -0.02556 -0.17224 0.09207 -0.18214 142 3S -0.02017 0.12259 -0.07793 -0.06681 -0.46806 143 3PX -0.12698 0.18796 0.03911 0.14946 -0.01395 144 3PY -0.07149 0.08421 -0.00454 -0.06640 0.14372 145 3PZ -0.07136 0.10724 -0.01293 -0.11296 0.29945 146 4XX -0.01900 -0.03090 0.00691 0.04365 0.02994 147 4YY -0.02460 0.02410 0.00700 0.00058 0.02345 148 4ZZ -0.01067 -0.03218 0.01360 0.03900 0.05815 149 4XY -0.01868 -0.00121 -0.01422 -0.04428 0.00472 150 4XZ -0.00398 0.03329 0.00489 -0.01703 0.01926 151 4YZ -0.00364 -0.01331 -0.01361 0.02509 0.01000 152 18 O 1S -0.00608 -0.00891 0.00122 0.00142 0.00192 153 2S 0.07460 -0.02458 -0.03074 0.09348 -0.13440 154 2PX 0.02318 -0.09786 0.07283 -0.07005 0.04648 155 2PY 0.02906 -0.02808 -0.02658 -0.09665 -0.15159 156 2PZ -0.00925 -0.02594 0.17219 0.09204 0.18215 157 3S 0.02015 0.12242 0.07816 -0.06681 0.46806 158 3PX 0.12698 0.18804 -0.03868 0.14948 0.01398 159 3PY -0.07150 -0.08420 -0.00470 0.06640 0.14369 160 3PZ 0.07136 0.10722 0.01316 -0.11295 -0.29945 161 4XX 0.01901 -0.03089 -0.00697 0.04365 -0.02993 162 4YY 0.02461 0.02412 -0.00694 0.00059 -0.02345 163 4ZZ 0.01068 -0.03215 -0.01366 0.03900 -0.05815 164 4XY -0.01868 0.00124 -0.01421 0.04429 0.00473 165 4XZ 0.00398 0.03330 -0.00482 -0.01703 -0.01926 166 4YZ -0.00364 0.01334 -0.01358 -0.02509 0.01000 167 19 C 1S 0.00000 0.00914 0.00001 0.02352 0.00000 168 2S 0.00001 -0.13370 -0.00013 0.24468 0.00002 169 2PX 0.00000 0.16156 0.00021 0.11153 0.00001 170 2PY -0.04063 0.00002 -0.02001 0.00000 0.02278 171 2PZ 0.00000 -0.00663 0.00001 0.05738 0.00000 172 3S -0.00002 0.33864 0.00035 -0.37665 -0.00004 173 3PX -0.00001 -0.33189 -0.00041 -0.20960 -0.00003 174 3PY 0.14751 -0.00001 -0.00039 0.00000 0.05302 175 3PZ -0.00001 0.04209 -0.00002 -0.30235 0.00000 176 4XX 0.00000 0.00757 0.00001 -0.00912 0.00000 177 4YY 0.00000 -0.02838 -0.00003 0.06599 0.00000 178 4ZZ 0.00000 0.02121 0.00002 0.01705 0.00001 179 4XY -0.00317 0.00000 0.00186 0.00000 0.01348 180 4XZ 0.00000 -0.03630 -0.00004 0.01268 0.00000 181 4YZ 0.00984 0.00001 -0.00708 0.00000 -0.05383 182 20 H 1S 0.00000 0.15101 0.00018 0.04377 0.00001 183 2S 0.00000 -0.33370 -0.00041 -0.06414 -0.00001 184 21 H 1S 0.00001 0.08953 0.00010 0.09664 0.00002 185 2S 0.00001 -0.16854 -0.00013 0.26362 -0.00001 186 22 H 1S -0.09291 0.16004 -0.02573 -0.26992 -0.27326 187 2S 0.50393 0.15161 -0.57265 1.15237 0.69892 188 23 H 1S 0.09289 0.15999 0.02606 -0.26993 0.27325 189 2S -0.50388 0.15031 0.57314 1.15236 -0.69892 101 102 103 104 105 V V V V V Eigenvalues -- 0.93155 0.94839 0.96236 0.96405 0.97722 1 1 C 1S 0.00506 -0.00035 0.00360 0.00123 -0.00532 2 2S 0.22570 0.04149 -0.07419 0.49281 -0.08720 3 2PX -0.03048 0.14900 -0.03866 -0.19386 0.03189 4 2PY -0.02809 -0.05695 0.00649 -0.13771 0.16975 5 2PZ -0.08405 0.09582 0.00298 0.15336 -0.11058 6 3S -0.41699 -0.04774 0.21024 -0.86033 0.51998 7 3PX -0.01143 -0.22080 0.18709 0.25891 -0.08921 8 3PY 0.17329 -0.17560 -0.22811 0.28528 -0.59379 9 3PZ 0.07723 0.06381 -0.37054 -0.39061 0.40307 10 4XX -0.01145 0.02094 -0.00444 0.00401 -0.01121 11 4YY 0.01940 0.01685 -0.00200 0.03881 0.01919 12 4ZZ 0.02041 -0.02265 0.00748 0.01200 -0.04071 13 4XY -0.01470 0.01988 -0.00084 -0.01546 0.01077 14 4XZ -0.01932 -0.00810 -0.00031 0.00602 -0.01327 15 4YZ 0.01695 0.04515 -0.00715 0.03933 0.00628 16 2 C 1S 0.00204 -0.00315 -0.00085 0.01319 -0.00845 17 2S 0.10992 0.19314 0.16119 0.42282 -0.53135 18 2PX -0.09436 0.00274 0.04234 -0.01573 -0.02816 19 2PY 0.11628 -0.49013 -0.09922 -0.14188 0.27974 20 2PZ -0.05294 0.01784 -0.01229 -0.00184 0.07023 21 3S -0.04469 -0.60038 -0.88266 -0.71607 1.56442 22 3PX 0.17190 -0.00123 -0.01070 -0.15688 -0.05141 23 3PY -0.26154 0.88590 0.13432 0.31797 0.06663 24 3PZ 0.19326 -0.18261 -0.25187 0.01529 -0.43900 25 4XX -0.01136 -0.00647 0.00067 0.03873 -0.10057 26 4YY -0.01919 -0.00092 0.00176 -0.00721 0.07063 27 4ZZ 0.04394 0.04578 -0.00519 0.04802 -0.04373 28 4XY 0.01195 -0.00815 0.00627 -0.01180 -0.01015 29 4XZ 0.01456 -0.02074 0.02868 -0.00695 -0.01999 30 4YZ 0.00270 -0.02496 0.01363 -0.00126 -0.04308 31 3 C 1S 0.00204 -0.00315 0.00085 0.01319 -0.00845 32 2S 0.10991 0.19316 -0.16121 0.42279 -0.53135 33 2PX -0.09437 0.00274 -0.04234 -0.01575 -0.02815 34 2PY -0.11628 0.49014 -0.09921 0.14187 -0.27974 35 2PZ -0.05297 0.01787 0.01228 -0.00184 0.07021 36 3S -0.04468 -0.60053 0.88266 -0.71591 1.56447 37 3PX 0.17197 -0.00124 0.01070 -0.15684 -0.05148 38 3PY 0.26156 -0.88591 0.13433 -0.31796 -0.06662 39 3PZ 0.19345 -0.18282 0.25188 0.01538 -0.43899 40 4XX -0.01137 -0.00646 -0.00067 0.03873 -0.10057 41 4YY -0.01919 -0.00092 -0.00176 -0.00721 0.07062 42 4ZZ 0.04394 0.04577 0.00518 0.04802 -0.04372 43 4XY -0.01195 0.00815 0.00627 0.01180 0.01014 44 4XZ 0.01455 -0.02074 -0.02868 -0.00696 -0.01999 45 4YZ -0.00270 0.02495 0.01363 0.00126 0.04308 46 4 C 1S 0.00506 -0.00035 -0.00360 0.00123 -0.00532 47 2S 0.22575 0.04147 0.07414 0.49280 -0.08720 48 2PX -0.03047 0.14901 0.03869 -0.19387 0.03189 49 2PY 0.02809 0.05693 0.00648 0.13772 -0.16974 50 2PZ -0.08404 0.09582 -0.00299 0.15336 -0.11059 51 3S -0.41714 -0.04767 -0.21016 -0.86031 0.52000 52 3PX -0.01146 -0.22080 -0.18712 0.25890 -0.08922 53 3PY -0.17338 0.17574 -0.22811 -0.28537 0.59374 54 3PZ 0.07728 0.06367 0.37055 -0.39050 0.40311 55 4XX -0.01145 0.02094 0.00444 0.00401 -0.01121 56 4YY 0.01940 0.01685 0.00200 0.03882 0.01919 57 4ZZ 0.02041 -0.02265 -0.00748 0.01200 -0.04071 58 4XY 0.01470 -0.01988 -0.00084 0.01546 -0.01077 59 4XZ -0.01932 -0.00810 0.00031 0.00603 -0.01327 60 4YZ -0.01695 -0.04515 -0.00715 -0.03933 -0.00628 61 5 C 1S 0.00337 0.00370 -0.00228 0.01306 0.00112 62 2S 0.11190 0.04417 0.15013 0.15000 0.03343 63 2PX -0.11259 -0.10640 -0.01047 0.00164 -0.07628 64 2PY -0.03330 -0.09167 -0.05357 -0.00127 0.09116 65 2PZ 0.05063 -0.11321 -0.22629 0.19238 0.19706 66 3S -0.00872 -0.31927 -0.44695 0.02949 -0.21085 67 3PX 0.34898 0.00879 0.12965 -0.12792 -0.24422 68 3PY 0.16103 0.08339 0.18122 -0.05596 -0.05512 69 3PZ 0.02073 0.14863 0.81931 -0.36107 -0.41497 70 4XX 0.05088 0.02428 0.01036 0.04061 0.02030 71 4YY -0.01706 -0.00341 0.01080 -0.01365 -0.00198 72 4ZZ 0.00280 -0.00405 -0.00788 0.02849 -0.02390 73 4XY -0.02709 0.02930 -0.00582 0.02580 0.07712 74 4XZ -0.04326 0.00231 0.00830 -0.00008 0.01355 75 4YZ -0.04207 0.03820 -0.01412 0.00569 0.06524 76 6 H 1S -0.01622 -0.01661 -0.10571 0.13032 0.09370 77 2S 0.13941 0.15151 0.79266 -0.35020 -0.36569 78 7 C 1S 0.00337 0.00370 0.00228 0.01306 0.00113 79 2S 0.11188 0.04416 -0.15015 0.14997 0.03345 80 2PX -0.11261 -0.10639 0.01046 0.00162 -0.07628 81 2PY 0.03328 0.09168 -0.05358 0.00126 -0.09117 82 2PZ 0.05062 -0.11321 0.22627 0.19241 0.19706 83 3S -0.00863 -0.31927 0.44698 0.02960 -0.21099 84 3PX 0.34910 0.00870 -0.12962 -0.12785 -0.24420 85 3PY -0.16095 -0.08346 0.18123 0.05602 0.05515 86 3PZ 0.02077 0.14866 -0.81927 -0.36120 -0.41506 87 4XX 0.05089 0.02428 -0.01036 0.04061 0.02030 88 4YY -0.01706 -0.00341 -0.01080 -0.01365 -0.00197 89 4ZZ 0.00280 -0.00405 0.00788 0.02848 -0.02391 90 4XY 0.02710 -0.02930 -0.00581 -0.02580 -0.07712 91 4XZ -0.04326 0.00231 -0.00830 -0.00007 0.01355 92 4YZ 0.04207 -0.03820 -0.01412 -0.00569 -0.06524 93 8 H 1S -0.01624 -0.01659 0.10571 0.13032 0.09369 94 2S 0.13942 0.15152 -0.79264 -0.35032 -0.36570 95 9 H 1S 0.00220 -0.27160 0.06584 -0.01880 0.46261 96 2S -0.08305 0.88337 -0.28211 0.48140 -0.81324 97 10 H 1S 0.00219 -0.27159 -0.06587 -0.01880 0.46261 98 2S -0.08302 0.88332 0.28211 0.48143 -0.81323 99 11 C 1S 0.00784 -0.00441 -0.02552 0.00325 -0.00819 100 2S -0.30778 0.18366 0.71823 0.46915 0.32244 101 2PX -0.31755 0.17094 0.30250 0.08950 0.14677 102 2PY -0.12627 0.15292 0.25341 0.09931 0.01559 103 2PZ -0.07627 -0.15158 -0.14284 -0.12078 -0.06803 104 3S 0.72952 -0.58275 -1.68117 -0.83866 -0.88669 105 3PX 0.47533 -0.07821 -0.60666 -0.25568 0.04534 106 3PY 0.14057 -0.11772 -0.53648 -0.12277 -0.04907 107 3PZ 0.21528 0.28648 0.18174 0.19005 0.15551 108 4XX 0.00196 0.02607 0.06265 0.02620 0.02434 109 4YY -0.05914 0.03309 0.05049 0.06308 0.06951 110 4ZZ 0.01017 -0.03061 -0.04218 -0.00245 -0.06579 111 4XY 0.01567 -0.01836 -0.01759 -0.01548 0.00934 112 4XZ 0.03251 -0.00537 -0.02945 -0.01340 -0.00655 113 4YZ -0.02460 -0.04254 0.01462 0.03139 -0.05512 114 12 H 1S 0.22000 -0.10373 -0.52471 -0.20071 -0.16497 115 2S -0.23127 0.38572 1.12855 0.57452 0.42234 116 13 H 1S 0.23330 -0.20279 -0.37996 -0.04732 -0.22870 117 2S -0.70624 0.25784 0.99058 0.34101 0.29213 118 14 C 1S 0.00784 -0.00441 0.02552 0.00325 -0.00819 119 2S -0.30777 0.18369 -0.71828 0.46910 0.32242 120 2PX -0.31753 0.17094 -0.30251 0.08948 0.14676 121 2PY 0.12627 -0.15292 0.25340 -0.09927 -0.01558 122 2PZ -0.07626 -0.15159 0.14287 -0.12077 -0.06802 123 3S 0.72948 -0.58281 1.68126 -0.83853 -0.88664 124 3PX 0.47533 -0.07824 0.60667 -0.25565 0.04537 125 3PY -0.14055 0.11769 -0.53646 0.12269 0.04910 126 3PZ 0.21532 0.28646 -0.18177 0.19007 0.15547 127 4XX 0.00195 0.02608 -0.06265 0.02619 0.02434 128 4YY -0.05914 0.03309 -0.05050 0.06308 0.06951 129 4ZZ 0.01018 -0.03062 0.04218 -0.00244 -0.06579 130 4XY -0.01566 0.01836 -0.01759 0.01548 -0.00934 131 4XZ 0.03250 -0.00537 0.02945 -0.01340 -0.00655 132 4YZ 0.02460 0.04254 0.01462 -0.03139 0.05513 133 15 H 1S 0.22002 -0.10377 0.52472 -0.20065 -0.16496 134 2S -0.23127 0.38576 -1.12858 0.57442 0.42231 135 16 H 1S 0.23326 -0.20280 0.37995 -0.04729 -0.22868 136 2S -0.70619 0.25786 -0.99060 0.34094 0.29211 137 17 O 1S 0.00429 0.00052 0.00022 0.00822 0.00832 138 2S -0.18473 -0.01928 0.05330 -0.02491 -0.03479 139 2PX 0.13314 0.03337 -0.04735 0.11590 0.02100 140 2PY 0.25450 0.02356 -0.05337 0.15447 0.17385 141 2PZ -0.15465 0.13840 -0.07345 -0.16779 0.06268 142 3S 0.08635 -0.02705 -0.09354 -0.12057 -0.08913 143 3PX -0.10416 0.03739 0.04012 -0.27859 -0.06660 144 3PY -0.47135 -0.07426 0.06367 -0.28403 -0.27338 145 3PZ 0.04771 -0.17599 -0.01122 0.17730 -0.08296 146 4XX -0.04401 -0.00802 0.01931 -0.00676 -0.01069 147 4YY -0.07523 -0.00389 0.00924 -0.04382 -0.02296 148 4ZZ -0.07133 -0.01470 0.02505 0.01894 0.00507 149 4XY 0.05168 0.02186 -0.00336 0.01514 -0.00233 150 4XZ 0.00879 -0.00153 -0.00779 -0.03174 -0.02073 151 4YZ -0.01848 -0.01676 -0.00725 0.03573 0.01023 152 18 O 1S 0.00429 0.00052 -0.00022 0.00822 0.00832 153 2S -0.18474 -0.01927 -0.05330 -0.02492 -0.03479 154 2PX 0.13315 0.03337 0.04734 0.11590 0.02098 155 2PY -0.25451 -0.02355 -0.05336 -0.15448 -0.17384 156 2PZ -0.15465 0.13839 0.07347 -0.16778 0.06268 157 3S 0.08638 -0.02710 0.09354 -0.12052 -0.08911 158 3PX -0.10417 0.03738 -0.04009 -0.27859 -0.06656 159 3PY 0.47136 0.07426 0.06364 0.28404 0.27336 160 3PZ 0.04769 -0.17598 0.01120 0.17730 -0.08297 161 4XX -0.04401 -0.00801 -0.01931 -0.00677 -0.01069 162 4YY -0.07523 -0.00389 -0.00923 -0.04383 -0.02296 163 4ZZ -0.07133 -0.01469 -0.02506 0.01893 0.00508 164 4XY -0.05168 -0.02186 -0.00335 -0.01514 0.00233 165 4XZ 0.00879 -0.00153 0.00779 -0.03174 -0.02073 166 4YZ 0.01848 0.01676 -0.00725 -0.03573 -0.01023 167 19 C 1S -0.01345 0.00568 0.00000 -0.00583 0.01323 168 2S -0.86061 -0.66917 -0.00004 0.40257 -0.11029 169 2PX 0.17895 0.32277 0.00003 -0.28980 0.13077 170 2PY 0.00000 0.00000 0.01680 0.00000 0.00000 171 2PZ -0.27450 -0.17290 0.00000 -0.02950 -0.19978 172 3S 2.26966 1.79121 0.00010 -1.02225 0.58717 173 3PX 0.11431 -0.64295 -0.00008 1.14169 0.26459 174 3PY 0.00000 0.00000 -0.04740 0.00000 0.00002 175 3PZ 0.22730 0.26135 0.00000 -0.06319 0.36423 176 4XX -0.00283 -0.03086 0.00000 0.05461 0.00259 177 4YY -0.04261 -0.06118 -0.00001 0.08545 0.03298 178 4ZZ -0.03015 0.03595 0.00001 -0.08855 -0.00769 179 4XY 0.00000 0.00000 0.00716 0.00000 0.00000 180 4XZ 0.04353 0.00445 0.00000 0.06020 0.02481 181 4YZ 0.00000 0.00000 -0.01407 0.00000 0.00000 182 20 H 1S 0.22371 0.15848 0.00000 0.06250 0.27701 183 2S -0.66232 -0.85817 -0.00007 0.77593 -0.09959 184 21 H 1S 0.16754 0.39415 0.00003 -0.36309 0.14786 185 2S -0.81385 -0.93905 -0.00005 0.67422 -0.48731 186 22 H 1S 0.02510 -0.23963 -0.08516 -0.06362 -0.16164 187 2S 0.11088 0.14653 0.01291 0.62974 -0.37371 188 23 H 1S 0.02512 -0.23966 0.08517 -0.06360 -0.16163 189 2S 0.11083 0.14655 -0.01296 0.62975 -0.37372 106 107 108 109 110 V V V V V Eigenvalues -- 1.00864 1.07007 1.10732 1.10840 1.14720 1 1 C 1S 0.01006 0.01679 0.00103 -0.01685 -0.03374 2 2S 0.00087 0.47137 0.13230 -0.79411 -0.66742 3 2PX 0.01902 0.11921 -0.09064 0.07365 0.02599 4 2PY 0.00318 0.11207 -0.02232 -0.15149 0.00829 5 2PZ 0.00734 0.11468 0.08378 -0.14999 0.09578 6 3S 0.55901 -2.16948 -0.76507 3.30649 1.62461 7 3PX -0.01235 -0.06929 0.03525 -0.16854 -0.01494 8 3PY 0.00531 -1.27503 0.15029 1.45888 -0.26744 9 3PZ -0.73687 -1.12902 0.21067 1.31142 -0.60130 10 4XX -0.01691 0.01829 -0.00350 0.00010 0.07166 11 4YY 0.00323 -0.01939 0.01472 0.02259 -0.09231 12 4ZZ 0.04485 0.06746 -0.02137 -0.10176 -0.04796 13 4XY -0.00535 0.02096 -0.00917 0.00266 0.01537 14 4XZ 0.04158 -0.02842 -0.10031 0.01231 0.00351 15 4YZ -0.00806 -0.04953 -0.01457 0.05785 -0.00693 16 2 C 1S 0.00594 0.01627 -0.01151 -0.01563 0.00578 17 2S 0.14612 0.18835 -0.28855 -0.11397 0.20634 18 2PX -0.04076 0.14628 -0.02070 0.06543 -0.00183 19 2PY -0.03709 -0.07322 -0.04805 0.12250 -0.00765 20 2PZ 0.06045 -0.09055 -0.05464 0.07191 0.08973 21 3S -1.30925 -1.49722 0.90098 0.54928 -0.58968 22 3PX 1.08372 -0.47881 -0.08094 -0.05266 0.09954 23 3PY -0.73392 0.24228 0.62611 -0.60225 -0.03959 24 3PZ -0.38464 -0.20671 0.50697 0.17518 -0.87782 25 4XX 0.01576 0.01436 -0.05642 0.00623 0.09869 26 4YY -0.03113 0.06604 0.02074 -0.08460 0.00951 27 4ZZ -0.00436 -0.05340 -0.00295 0.02690 -0.08578 28 4XY -0.02552 0.05276 0.13558 0.01359 -0.02100 29 4XZ -0.06902 0.01464 0.09752 -0.01952 0.01902 30 4YZ 0.03212 0.04873 -0.00936 -0.02039 0.03845 31 3 C 1S -0.00594 -0.01627 -0.01149 0.01565 0.00578 32 2S -0.14608 -0.18837 -0.28839 0.11437 0.20632 33 2PX 0.04076 -0.14628 -0.02081 -0.06542 -0.00184 34 2PY -0.03707 -0.07323 0.04824 0.12244 0.00764 35 2PZ -0.06045 0.09056 -0.05475 -0.07182 0.08974 36 3S 1.30915 1.49724 0.90028 -0.55049 -0.58958 37 3PX -1.08368 0.47880 -0.08072 0.05282 0.09946 38 3PY -0.73393 0.24231 -0.62706 -0.60136 0.03972 39 3PZ 0.38456 0.20669 0.50677 -0.17600 -0.87791 40 4XX -0.01575 -0.01436 -0.05643 -0.00615 0.09870 41 4YY 0.03112 -0.06604 0.02086 0.08457 0.00951 42 4ZZ 0.00436 0.05341 -0.00298 -0.02690 -0.08578 43 4XY -0.02552 0.05277 -0.13555 0.01379 0.02099 44 4XZ 0.06902 -0.01465 0.09754 0.01938 0.01903 45 4YZ 0.03212 0.04872 0.00934 -0.02039 -0.03845 46 4 C 1S -0.01006 -0.01679 0.00105 0.01685 -0.03374 47 2S -0.00087 -0.47138 0.13350 0.79393 -0.66745 48 2PX -0.01901 -0.11919 -0.09076 -0.07352 0.02599 49 2PY 0.00319 0.11206 0.02209 -0.15153 -0.00829 50 2PZ -0.00734 -0.11468 0.08399 0.14986 0.09578 51 3S -0.55898 2.16952 -0.77008 -3.30537 1.62483 52 3PX 0.01235 0.06929 0.03550 0.16847 -0.01495 53 3PY 0.00526 -1.27505 -0.14816 1.45920 0.26740 54 3PZ 0.73685 1.12898 0.20883 -1.31162 -0.60132 55 4XX 0.01691 -0.01829 -0.00350 -0.00010 0.07166 56 4YY -0.00323 0.01939 0.01468 -0.02261 -0.09231 57 4ZZ -0.04485 -0.06746 -0.02122 0.10180 -0.04796 58 4XY -0.00534 0.02096 0.00918 0.00266 -0.01537 59 4XZ -0.04158 0.02842 -0.10033 -0.01216 0.00350 60 4YZ -0.00806 -0.04953 0.01465 0.05782 0.00693 61 5 C 1S -0.02501 0.01998 0.01834 -0.01179 0.02121 62 2S -0.51706 0.29307 0.18451 -0.27842 0.31492 63 2PX -0.12202 -0.03553 0.04373 -0.01388 0.05911 64 2PY -0.06418 0.03132 0.13783 0.01185 0.08031 65 2PZ -0.12598 -0.14552 -0.02425 0.00623 0.15413 66 3S 2.95959 -1.17585 -0.29148 0.95319 -0.13745 67 3PX 0.12810 0.39928 0.01914 0.12223 -0.71758 68 3PY 0.98233 -0.53193 -0.53734 0.32336 -0.11944 69 3PZ 1.62771 0.71238 -0.35241 0.16614 -0.19815 70 4XX -0.01346 -0.00820 0.05661 -0.03819 0.00522 71 4YY -0.01337 0.00661 0.09896 -0.01087 0.02201 72 4ZZ 0.05442 0.04697 -0.10313 0.01754 0.06202 73 4XY -0.00494 0.00221 -0.11587 0.00334 0.10786 74 4XZ -0.07256 -0.05901 -0.05862 -0.02821 0.04810 75 4YZ -0.00001 -0.01338 -0.01125 -0.01286 -0.07956 76 6 H 1S 0.27444 0.11139 -0.16337 0.03792 0.06823 77 2S 0.18061 0.37456 0.04489 -0.12305 -0.14643 78 7 C 1S 0.02501 -0.01999 0.01836 0.01176 0.02121 79 2S 0.51706 -0.29310 0.18489 0.27815 0.31495 80 2PX 0.12202 0.03552 0.04378 0.01382 0.05910 81 2PY -0.06417 0.03133 -0.13783 0.01207 -0.08030 82 2PZ 0.12598 0.14551 -0.02427 -0.00621 0.15415 83 3S -2.95957 1.17586 -0.29280 -0.95282 -0.13743 84 3PX -0.12811 -0.39926 0.01888 -0.12229 -0.71762 85 3PY 0.98236 -0.53196 0.53795 0.32253 0.11925 86 3PZ -1.62764 -0.71237 -0.35258 -0.16561 -0.19829 87 4XX 0.01346 0.00819 0.05666 0.03810 0.00523 88 4YY 0.01336 -0.00662 0.09897 0.01072 0.02201 89 4ZZ -0.05441 -0.04696 -0.10315 -0.01738 0.06201 90 4XY -0.00494 0.00221 0.11587 0.00317 -0.10786 91 4XZ 0.07256 0.05901 -0.05856 0.02831 0.04809 92 4YZ 0.00000 -0.01338 0.01124 -0.01288 0.07956 93 8 H 1S -0.27442 -0.11138 -0.16343 -0.03768 0.06822 94 2S -0.18061 -0.37456 0.04504 0.12300 -0.14642 95 9 H 1S 0.13835 -0.13428 0.13291 0.19037 -0.00326 96 2S -0.03147 -0.09283 -0.00636 0.12670 0.12277 97 10 H 1S -0.13839 0.13427 0.13263 -0.19057 -0.00324 98 2S 0.03153 0.09282 -0.00654 -0.12669 0.12280 99 11 C 1S -0.00217 -0.00647 -0.00880 0.00555 0.01133 100 2S 0.14196 -0.20201 0.10117 0.26612 0.18056 101 2PX 0.04366 -0.00172 0.07637 0.02880 0.07022 102 2PY -0.05380 0.03773 0.00286 0.00775 -0.00206 103 2PZ -0.10440 0.14089 -0.03848 -0.05304 0.20752 104 3S -0.53186 0.54573 -0.10308 -1.03255 -0.54503 105 3PX -0.20837 0.13117 0.03320 -0.17825 -0.22832 106 3PY 0.87950 -0.64237 0.21047 0.39894 -0.17622 107 3PZ 0.57425 -0.90215 -0.17404 0.13545 -0.50000 108 4XX -0.02084 0.03401 0.00512 -0.00595 -0.05018 109 4YY -0.00449 -0.00306 0.01714 0.00852 0.01109 110 4ZZ 0.03108 -0.06033 -0.01716 0.01817 0.06590 111 4XY 0.01776 -0.00165 0.14197 0.01106 0.01345 112 4XZ -0.03114 0.07027 -0.10659 0.00446 -0.02472 113 4YZ -0.01465 0.01299 -0.02244 -0.00067 0.10243 114 12 H 1S 0.05647 -0.16529 -0.15996 -0.00457 0.00659 115 2S 0.12382 -0.24563 -0.01198 0.19228 -0.18909 116 13 H 1S -0.13766 0.16658 -0.12704 0.00504 0.15780 117 2S 0.02643 -0.04306 0.13062 0.16382 0.36335 118 14 C 1S 0.00217 0.00647 -0.00881 -0.00553 0.01134 119 2S -0.14197 0.20198 0.10076 -0.26626 0.18060 120 2PX -0.04367 0.00172 0.07631 -0.02891 0.07024 121 2PY -0.05381 0.03774 -0.00284 0.00774 0.00205 122 2PZ 0.10441 -0.14090 -0.03841 0.05309 0.20753 123 3S 0.53186 -0.54570 -0.10148 1.03262 -0.54521 124 3PX 0.20835 -0.13116 0.03353 0.17822 -0.22841 125 3PY 0.87957 -0.64241 -0.20992 0.39928 0.17618 126 3PZ -0.57421 0.90215 -0.17409 -0.13517 -0.50006 127 4XX 0.02084 -0.03400 0.00512 0.00595 -0.05017 128 4YY 0.00449 0.00305 0.01712 -0.00855 0.01110 129 4ZZ -0.03107 0.06033 -0.01718 -0.01815 0.06589 130 4XY 0.01776 -0.00164 -0.14195 0.01127 -0.01345 131 4XZ 0.03115 -0.07026 -0.10661 -0.00429 -0.02472 132 4YZ -0.01465 0.01299 0.02244 -0.00070 -0.10244 133 15 H 1S -0.05645 0.16530 -0.15992 0.00481 0.00658 134 2S -0.12384 0.24564 -0.01226 -0.19225 -0.18908 135 16 H 1S 0.13768 -0.16659 -0.12709 -0.00486 0.15783 136 2S -0.02644 0.04305 0.13033 -0.16401 0.36340 137 17 O 1S 0.00433 0.00000 -0.00847 -0.00690 0.02049 138 2S -0.37798 0.10178 -0.06994 -0.03298 0.39284 139 2PX 0.23999 0.28741 -0.00006 0.18450 0.16932 140 2PY 0.30163 -0.12356 -0.27717 -0.20832 0.01224 141 2PZ -0.03972 0.24106 -0.24187 0.29854 -0.22246 142 3S 0.38523 -0.04432 0.08851 0.07237 -1.03462 143 3PX -0.72948 -0.40828 0.02495 -0.30929 -0.29773 144 3PY -0.56238 0.26063 0.52624 0.32239 -0.07258 145 3PZ 0.02985 -0.43198 0.35786 -0.38701 0.49606 146 4XX -0.12154 0.12696 -0.01668 0.04648 0.18155 147 4YY -0.07067 0.01258 -0.03603 -0.06326 0.01742 148 4ZZ -0.16706 -0.04856 0.00888 -0.03091 0.13775 149 4XY 0.00211 -0.00324 0.02381 -0.02473 -0.07144 150 4XZ 0.06804 0.03793 0.01531 0.06537 -0.05017 151 4YZ 0.01194 -0.00593 -0.07414 0.01459 -0.00240 152 18 O 1S -0.00433 0.00000 -0.00846 0.00691 0.02049 153 2S 0.37798 -0.10178 -0.06986 0.03307 0.39282 154 2PX -0.23999 -0.28742 -0.00037 -0.18452 0.16933 155 2PY 0.30161 -0.12357 0.27690 -0.20874 -0.01227 156 2PZ 0.03971 -0.24104 -0.24229 -0.29821 -0.22249 157 3S -0.38528 0.04431 0.08826 -0.07246 -1.03454 158 3PX 0.72948 0.40828 0.02545 0.30929 -0.29774 159 3PY -0.56234 0.26065 -0.52583 0.32318 0.07265 160 3PZ -0.02983 0.43195 0.35841 0.38653 0.49613 161 4XX 0.12154 -0.12696 -0.01675 -0.04647 0.18154 162 4YY 0.07067 -0.01258 -0.03594 0.06331 0.01743 163 4ZZ 0.16706 0.04856 0.00895 0.03089 0.13774 164 4XY 0.00211 -0.00325 -0.02384 -0.02470 0.07144 165 4XZ -0.06804 -0.03793 0.01521 -0.06539 -0.05018 166 4YZ 0.01194 -0.00593 0.07416 0.01448 0.00240 167 19 C 1S 0.00000 0.00000 -0.05578 0.00004 -0.00400 168 2S 0.00001 0.00000 -0.81611 0.00062 -0.09665 169 2PX 0.00001 0.00000 -0.15563 0.00010 0.32559 170 2PY -0.22706 0.04513 0.00000 0.01595 0.00001 171 2PZ 0.00000 0.00000 -0.00106 0.00001 -0.05378 172 3S -0.00001 0.00001 1.19004 -0.00095 0.40967 173 3PX 0.00000 -0.00001 0.10551 -0.00006 -0.46579 174 3PY 0.79591 -0.01293 0.00011 0.09559 -0.00004 175 3PZ -0.00002 0.00000 0.18433 -0.00017 -0.24309 176 4XX 0.00000 0.00000 -0.07500 0.00005 -0.14801 177 4YY 0.00000 0.00000 -0.11457 0.00009 0.05474 178 4ZZ 0.00000 0.00000 -0.01151 0.00001 0.03213 179 4XY -0.01788 0.13413 0.00007 0.09625 0.00000 180 4XZ 0.00000 -0.00001 0.06999 -0.00005 0.15077 181 4YZ 0.07637 0.08391 0.00004 0.05226 0.00000 182 20 H 1S 0.00001 0.00000 -0.10952 0.00008 0.13728 183 2S 0.00000 0.00000 -0.13592 0.00013 -0.46923 184 21 H 1S 0.00001 0.00000 -0.09907 0.00008 0.23371 185 2S 0.00001 0.00000 -0.43455 0.00036 -0.22652 186 22 H 1S -0.15707 -0.23446 -0.05204 0.30506 -0.03122 187 2S -0.12222 -0.30613 0.12377 0.52541 -0.07363 188 23 H 1S 0.15708 0.23446 -0.05248 -0.30500 -0.03122 189 2S 0.12223 0.30610 0.12300 -0.52560 -0.07364 111 112 113 114 115 V V V V V Eigenvalues -- 1.17860 1.19558 1.21593 1.27200 1.28479 1 1 C 1S 0.01703 0.01219 -0.01250 0.00233 0.02327 2 2S 0.35647 0.20390 -0.35146 0.02490 0.41309 3 2PX -0.04334 -0.01260 0.00464 -0.02647 -0.04961 4 2PY 0.02343 0.02816 -0.07405 -0.01431 -0.00242 5 2PZ 0.03984 -0.02040 -0.01864 -0.01224 -0.05183 6 3S -1.12261 -0.28961 0.01532 -0.13094 -1.20630 7 3PX 0.12429 -0.06239 -0.04302 0.06185 0.03069 8 3PY 0.20665 -0.22578 -1.27314 0.12882 0.26255 9 3PZ -0.47509 0.41943 0.67379 -0.04842 0.46399 10 4XX -0.01954 -0.03967 0.02719 0.01689 -0.10367 11 4YY 0.00542 0.04002 -0.01349 0.00083 0.07077 12 4ZZ 0.06662 0.02666 -0.06332 -0.01324 0.04866 13 4XY -0.02036 -0.00897 -0.01109 0.23872 0.04852 14 4XZ 0.09763 -0.02191 0.06930 -0.10515 0.09513 15 4YZ -0.03475 -0.00224 0.02245 0.01915 0.01354 16 2 C 1S 0.00162 -0.04051 0.02025 0.01447 -0.02906 17 2S -0.06701 -0.63616 0.49645 0.11744 -0.46197 18 2PX 0.01658 -0.11059 0.01324 0.03070 0.00696 19 2PY 0.00444 -0.11517 -0.22615 0.02704 0.02385 20 2PZ -0.10419 0.07896 0.07722 -0.01626 -0.05144 21 3S -0.44235 2.23363 -1.46740 -0.56165 1.42207 22 3PX 1.08733 0.35093 0.66493 -1.03231 -0.03723 23 3PY -0.37947 0.35554 1.75409 -0.18977 -0.00115 24 3PZ 0.71289 -0.62688 -0.37220 0.21629 0.49198 25 4XX 0.01317 -0.05598 -0.05948 -0.00669 -0.06864 26 4YY -0.01278 -0.00297 0.16447 -0.00385 -0.03606 27 4ZZ -0.01801 -0.01255 -0.03242 0.02736 0.03558 28 4XY -0.09744 -0.05523 -0.04639 0.00505 -0.13417 29 4XZ -0.11063 0.01276 -0.06656 0.01380 -0.10367 30 4YZ 0.01408 0.01047 -0.05391 -0.01824 -0.02530 31 3 C 1S -0.00161 -0.04051 -0.02025 0.01448 -0.02905 32 2S 0.06712 -0.63618 -0.49643 0.11748 -0.46191 33 2PX -0.01655 -0.11060 -0.01323 0.03070 0.00696 34 2PY 0.00440 0.11513 -0.22616 -0.02696 -0.02371 35 2PZ 0.10416 0.07899 -0.07724 -0.01628 -0.05147 36 3S 0.44196 2.23387 1.46729 -0.56218 1.42122 37 3PX -1.08745 0.35065 -0.66501 -1.03234 -0.03728 38 3PY -0.37941 -0.35540 1.75410 0.18952 0.00074 39 3PZ -0.71264 -0.62709 0.37238 0.21627 0.49197 40 4XX -0.01318 -0.05598 0.05947 -0.00669 -0.06865 41 4YY 0.01278 -0.00298 -0.16447 -0.00383 -0.03603 42 4ZZ 0.01803 -0.01254 0.03243 0.02735 0.03555 43 4XY -0.09748 0.05520 -0.04639 -0.00506 0.13417 44 4XZ 0.11063 0.01279 0.06656 0.01381 -0.10365 45 4YZ 0.01409 -0.01047 -0.05392 0.01824 0.02531 46 4 C 1S -0.01703 0.01218 0.01251 0.00233 0.02327 47 2S -0.35644 0.20380 0.35150 0.02480 0.41289 48 2PX 0.04333 -0.01258 -0.00464 -0.02647 -0.04962 49 2PY 0.02344 -0.02816 -0.07405 0.01432 0.00245 50 2PZ -0.03984 -0.02043 0.01863 -0.01220 -0.05177 51 3S 1.12245 -0.28917 -0.01541 -0.13065 -1.20566 52 3PX -0.12427 -0.06246 0.04305 0.06189 0.03073 53 3PY 0.20653 0.22570 -1.27314 -0.12885 -0.26270 54 3PZ 0.47508 0.41958 -0.67383 -0.04879 0.46337 55 4XX 0.01954 -0.03967 -0.02719 0.01690 -0.10366 56 4YY -0.00541 0.04002 0.01349 0.00083 0.07076 57 4ZZ -0.06663 0.02665 0.06332 -0.01326 0.04863 58 4XY -0.02035 0.00896 -0.01109 -0.23872 -0.04853 59 4XZ -0.09763 -0.02194 -0.06930 -0.10517 0.09512 60 4YZ -0.03475 0.00223 0.02244 -0.01914 -0.01351 61 5 C 1S -0.03641 0.00942 0.01692 0.04107 -0.00498 62 2S -0.47947 0.09234 0.21276 0.78250 -0.21265 63 2PX 0.14101 0.06121 -0.01830 0.15651 0.00146 64 2PY 0.12598 -0.08510 0.02740 0.04913 0.04160 65 2PZ -0.20532 -0.19386 -0.16831 -0.04308 -0.02819 66 3S 1.62563 -0.85411 -1.17934 -1.62210 0.46181 67 3PX 0.01936 -0.89671 -0.15773 -0.36851 -0.23375 68 3PY -0.47172 0.42345 -1.39813 0.22109 -0.22541 69 3PZ 1.32987 0.29392 1.30403 0.08641 -0.03810 70 4XX -0.12484 0.02581 -0.00403 0.12479 0.03171 71 4YY -0.01105 -0.01258 -0.01445 0.04026 -0.02469 72 4ZZ 0.07206 0.00309 0.05777 -0.03246 -0.02315 73 4XY 0.04179 0.00606 0.05520 -0.03817 0.20188 74 4XZ 0.03966 0.02522 -0.00530 0.01050 0.10779 75 4YZ 0.00801 0.04253 0.07728 0.11613 0.07754 76 6 H 1S 0.09345 0.10288 0.23520 0.13328 -0.02962 77 2S 0.04684 0.35565 0.27769 0.42400 -0.13231 78 7 C 1S 0.03641 0.00943 -0.01692 0.04107 -0.00498 79 2S 0.47944 0.09240 -0.21276 0.78244 -0.21275 80 2PX -0.14103 0.06119 0.01830 0.15649 0.00142 81 2PY 0.12594 0.08515 0.02739 -0.04912 -0.04157 82 2PZ 0.20536 -0.19380 0.16831 -0.04309 -0.02819 83 3S -1.62545 -0.85426 1.17940 -1.62207 0.46183 84 3PX -0.01907 -0.89677 0.15782 -0.36823 -0.23323 85 3PY -0.47153 -0.42378 -1.39803 -0.22107 0.22543 86 3PZ -1.32999 0.29356 -1.30407 0.08633 -0.03828 87 4XX 0.12484 0.02584 0.00403 0.12478 0.03168 88 4YY 0.01106 -0.01258 0.01444 0.04027 -0.02469 89 4ZZ -0.07208 0.00307 -0.05777 -0.03247 -0.02315 90 4XY 0.04182 -0.00605 0.05520 0.03817 -0.20188 91 4XZ -0.03967 0.02520 0.00530 0.01051 0.10779 92 4YZ 0.00801 -0.04252 0.07728 -0.11614 -0.07756 93 8 H 1S -0.09350 0.10285 -0.23521 0.13325 -0.02968 94 2S -0.04691 0.35564 -0.27769 0.42396 -0.13238 95 9 H 1S 0.08367 -0.17822 -0.45824 0.03530 -0.14742 96 2S 0.12382 -0.07845 -0.72465 -0.03988 -0.19250 97 10 H 1S -0.08361 -0.17819 0.45825 0.03522 -0.14755 98 2S -0.12382 -0.07841 0.72464 -0.04003 -0.19276 99 11 C 1S -0.01323 0.00019 -0.03914 -0.06101 -0.00498 100 2S -0.10511 -0.14070 -0.48567 -0.97074 -0.24676 101 2PX -0.08317 0.17916 -0.13998 0.11046 0.02423 102 2PY -0.01123 0.09748 0.00233 0.08282 0.03377 103 2PZ -0.12752 -0.00757 -0.05143 0.08521 -0.09120 104 3S 0.39929 -0.74977 2.46966 2.50225 0.16686 105 3PX 0.50850 0.05065 0.47131 -0.61622 -0.02298 106 3PY 0.45035 -0.41141 -0.95790 0.37673 -0.11624 107 3PZ 1.17702 -0.16114 0.32639 -0.05755 0.16874 108 4XX -0.07715 -0.03760 -0.06500 -0.08836 -0.02783 109 4YY -0.01062 -0.00843 0.00196 -0.07392 -0.00529 110 4ZZ 0.06632 0.00367 0.00780 -0.00121 -0.00376 111 4XY 0.02670 0.02878 -0.03320 -0.03114 -0.13958 112 4XZ -0.08421 0.06045 -0.04155 -0.01125 0.13166 113 4YZ -0.04547 -0.01743 0.02600 0.07512 0.00406 114 12 H 1S 0.18359 0.03863 -0.08690 -0.21381 0.02065 115 2S 0.08961 0.00992 -0.07101 -0.49552 0.11332 116 13 H 1S -0.30574 0.03193 -0.23819 -0.17768 0.01432 117 2S -0.34334 0.14748 -0.32168 -0.09322 -0.13719 118 14 C 1S 0.01322 0.00020 0.03913 -0.06100 -0.00498 119 2S 0.10513 -0.14062 0.48562 -0.97067 -0.24664 120 2PX 0.08312 0.17920 0.13997 0.11046 0.02422 121 2PY -0.01121 -0.09749 0.00233 -0.08281 -0.03375 122 2PZ 0.12750 -0.00754 0.05142 0.08522 -0.09118 123 3S -0.39903 -0.75011 -2.46948 2.50210 0.16660 124 3PX -0.50849 0.05047 -0.47131 -0.61624 -0.02304 125 3PY 0.45026 0.41140 -0.95793 -0.37660 0.11645 126 3PZ -1.17692 -0.16142 -0.32639 -0.05763 0.16867 127 4XX 0.07717 -0.03758 0.06500 -0.08836 -0.02783 128 4YY 0.01062 -0.00843 -0.00196 -0.07390 -0.00528 129 4ZZ -0.06633 0.00366 -0.00780 -0.00122 -0.00377 130 4XY 0.02669 -0.02878 -0.03319 0.03115 0.13959 131 4XZ 0.08419 0.06047 0.04155 -0.01124 0.13168 132 4YZ -0.04546 0.01742 0.02600 -0.07513 -0.00407 133 15 H 1S -0.18362 0.03859 0.08689 -0.21379 0.02068 134 2S -0.08960 0.00992 0.07101 -0.49548 0.11339 135 16 H 1S 0.30571 0.03202 0.23818 -0.17765 0.01439 136 2S 0.34327 0.14759 0.32164 -0.09315 -0.13708 137 17 O 1S 0.00711 -0.00426 0.01278 -0.01587 0.02191 138 2S 0.14348 -0.04249 0.14418 -0.13049 0.20376 139 2PX -0.18749 -0.14917 -0.00229 0.14105 0.02630 140 2PY -0.20681 0.15191 0.03454 -0.01065 -0.16726 141 2PZ 0.12968 -0.36589 -0.03199 0.08748 -0.05885 142 3S -0.92111 0.13908 -0.58832 0.65064 -0.86472 143 3PX 0.17147 0.13484 -0.18841 -0.25111 -0.16574 144 3PY 0.34215 -0.22911 0.01679 0.14445 0.20992 145 3PZ -0.36370 0.78021 -0.04112 -0.14283 0.08882 146 4XX 0.04384 -0.05870 0.05252 -0.07985 0.10831 147 4YY -0.00932 0.07310 0.07296 -0.03760 -0.12310 148 4ZZ 0.09341 -0.06850 0.00628 -0.03603 0.24223 149 4XY -0.07708 -0.03390 0.00922 0.05675 -0.09616 150 4XZ 0.08527 -0.00809 -0.00495 -0.02490 -0.04990 151 4YZ 0.04483 -0.08679 0.05111 0.01077 0.01494 152 18 O 1S -0.00711 -0.00426 -0.01278 -0.01587 0.02190 153 2S -0.14352 -0.04256 -0.14420 -0.13056 0.20363 154 2PX 0.18752 -0.14910 0.00230 0.14100 0.02623 155 2PY -0.20674 -0.15194 0.03458 0.01064 0.16725 156 2PZ -0.12960 -0.36592 0.03203 0.08753 -0.05876 157 3S 0.92117 0.13939 0.58836 0.65083 -0.86431 158 3PX -0.17148 0.13472 0.18838 -0.25096 -0.16549 159 3PY 0.34203 0.22916 0.01672 -0.14442 -0.20990 160 3PZ 0.36353 0.78032 0.04108 -0.14295 0.08860 161 4XX -0.04384 -0.05871 -0.05252 -0.07988 0.10826 162 4YY 0.00930 0.07309 -0.07298 -0.03762 -0.12314 163 4ZZ -0.09341 -0.06853 -0.00627 -0.03603 0.24221 164 4XY -0.07710 0.03387 0.00921 -0.05675 0.09615 165 4XZ -0.08526 -0.00810 0.00496 -0.02490 -0.04989 166 4YZ 0.04482 0.08680 0.05110 -0.01080 -0.01498 167 19 C 1S -0.00001 0.05054 0.00000 0.01558 -0.02725 168 2S -0.00014 0.70826 -0.00003 0.32441 -0.49250 169 2PX -0.00002 -0.03080 -0.00001 -0.04221 -0.06589 170 2PY 0.13555 0.00001 0.02087 0.00001 0.00001 171 2PZ -0.00001 0.07178 0.00000 -0.03781 -0.08350 172 3S 0.00032 -1.99033 0.00003 -1.10883 0.88292 173 3PX 0.00009 -0.43908 0.00003 0.15805 0.29665 174 3PY -0.60369 -0.00012 -0.03245 0.00005 0.00007 175 3PZ 0.00010 -0.64788 0.00003 0.37968 0.17775 176 4XX 0.00000 -0.01914 0.00000 0.04612 -0.11761 177 4YY -0.00001 -0.03226 0.00000 -0.01615 0.11258 178 4ZZ -0.00002 0.15526 -0.00001 -0.02000 -0.08230 179 4XY -0.00107 -0.00001 -0.01540 0.00002 0.00002 180 4XZ 0.00001 -0.07380 0.00001 0.03405 0.24036 181 4YZ -0.00145 0.00000 0.02473 0.00001 0.00001 182 20 H 1S -0.00001 -0.01984 0.00000 0.14223 -0.01470 183 2S -0.00002 0.24224 0.00000 0.26562 -0.00811 184 21 H 1S -0.00005 0.33037 -0.00001 0.04504 -0.11326 185 2S -0.00009 0.53394 0.00000 0.01243 -0.20981 186 22 H 1S -0.24285 -0.13018 0.37177 0.05236 0.04573 187 2S -0.33006 -0.12879 0.50256 0.05065 0.03770 188 23 H 1S 0.24289 -0.13013 -0.37176 0.05231 0.04566 189 2S 0.33010 -0.12870 -0.50255 0.05056 0.03756 116 117 118 119 120 V V V V V Eigenvalues -- 1.30088 1.38527 1.39304 1.47963 1.49597 1 1 C 1S -0.02135 -0.00065 -0.01735 -0.00937 -0.00416 2 2S -0.52576 -0.01058 -0.07859 -0.24810 -0.16577 3 2PX -0.01875 -0.06501 -0.05779 -0.00020 -0.00419 4 2PY -0.05907 -0.02072 0.00378 -0.02941 -0.05904 5 2PZ 0.16801 0.04955 -0.07360 0.08440 0.09174 6 3S 1.80365 -0.38548 0.80267 0.79013 -0.16726 7 3PX 0.12481 0.01847 0.03738 -0.00027 -0.07969 8 3PY 0.59254 0.36248 -0.26765 0.27405 0.36269 9 3PZ -1.74790 0.04607 -0.30664 -0.79637 -0.27088 10 4XX 0.02360 0.00228 0.05478 0.03977 0.07105 11 4YY -0.00626 0.00337 -0.03207 -0.00351 -0.04249 12 4ZZ -0.06449 -0.02019 -0.05018 -0.04102 -0.00637 13 4XY 0.00918 -0.02401 0.04629 0.00284 0.20744 14 4XZ -0.03774 -0.01882 -0.04685 0.00042 0.15474 15 4YZ -0.06328 -0.01029 0.06351 -0.03176 -0.03772 16 2 C 1S 0.01271 0.00151 0.04481 -0.00395 0.01768 17 2S 0.07527 -0.05250 0.77773 -0.09503 0.13581 18 2PX 0.00029 -0.00019 -0.15401 -0.08516 0.05918 19 2PY -0.33721 -0.11514 -0.01009 -0.17433 0.00070 20 2PZ -0.07232 -0.08087 0.01645 0.00013 -0.00599 21 3S -2.28381 -0.25445 -2.02773 -0.31505 -0.69115 22 3PX -0.29564 0.43953 0.14540 0.05711 0.31792 23 3PY 0.77191 0.76448 0.16243 0.48604 -0.10071 24 3PZ 0.09302 0.87145 -0.29694 -0.18945 0.56960 25 4XX -0.01050 -0.08681 0.01994 -0.02484 0.00658 26 4YY 0.05595 0.03881 0.02969 0.03595 0.00807 27 4ZZ -0.07550 0.03545 0.02245 -0.03862 0.00874 28 4XY 0.06067 0.05875 -0.06833 -0.08083 -0.08636 29 4XZ 0.03893 0.04692 -0.02001 -0.00440 -0.07804 30 4YZ -0.03576 -0.06722 -0.03159 -0.05352 -0.08596 31 3 C 1S -0.01272 -0.00149 0.04481 0.00395 0.01768 32 2S -0.07540 0.05290 0.77770 0.09496 0.13582 33 2PX -0.00028 0.00013 -0.15401 0.08514 0.05921 34 2PY -0.33722 -0.11514 0.01014 -0.17432 -0.00075 35 2PZ 0.07228 0.08086 0.01641 -0.00013 -0.00600 36 3S 2.28416 0.25337 -2.02783 0.31536 -0.69103 37 3PX 0.29543 -0.43945 0.14560 -0.05720 0.31790 38 3PY 0.77193 0.76447 -0.16274 0.48598 0.10083 39 3PZ -0.09277 -0.87151 -0.29655 0.18927 0.56973 40 4XX 0.01047 0.08682 0.01990 0.02484 0.00659 41 4YY -0.05596 -0.03879 0.02971 -0.03595 0.00805 42 4ZZ 0.07552 -0.03544 0.02247 0.03861 0.00876 43 4XY 0.06072 0.05879 0.06830 -0.08085 0.08634 44 4XZ -0.03897 -0.04692 -0.01999 0.00442 -0.07804 45 4YZ -0.03575 -0.06720 0.03162 -0.05355 0.08595 46 4 C 1S 0.02136 0.00065 -0.01735 0.00938 -0.00416 47 2S 0.52590 0.01053 -0.07861 0.24815 -0.16572 48 2PX 0.01872 0.06498 -0.05781 0.00021 -0.00419 49 2PY -0.05906 -0.02072 -0.00377 -0.02942 0.05902 50 2PZ -0.16803 -0.04959 -0.07358 -0.08442 0.09172 51 3S -1.80407 0.38587 0.80256 -0.79010 -0.16737 52 3PX -0.12479 -0.01846 0.03737 0.00029 -0.07967 53 3PY 0.59234 0.36259 0.26747 0.27411 -0.36272 54 3PZ 1.74807 -0.04622 -0.30658 0.79647 -0.27071 55 4XX -0.02363 -0.00226 0.05478 -0.03980 0.07104 56 4YY 0.00629 -0.00338 -0.03207 0.00353 -0.04250 57 4ZZ 0.06450 0.02017 -0.05019 0.04102 -0.00636 58 4XY 0.00910 -0.02404 -0.04628 0.00292 -0.20745 59 4XZ 0.03776 0.01880 -0.04686 -0.00047 0.15473 60 4YZ -0.06330 -0.01032 -0.06351 -0.03177 0.03772 61 5 C 1S -0.02074 -0.01677 0.01759 -0.00430 -0.03099 62 2S -0.34511 -0.34222 0.34819 -0.19928 -0.36749 63 2PX -0.12799 -0.01393 0.11500 0.03265 -0.08235 64 2PY -0.05808 0.01964 0.07253 0.01677 -0.00288 65 2PZ 0.00524 -0.03263 0.02586 0.04075 0.11842 66 3S 0.35051 1.02797 -0.87716 0.61733 1.46359 67 3PX 1.46465 -0.36847 0.38072 -0.68029 0.56417 68 3PY 0.16880 -1.38659 0.08397 -0.13128 -0.49622 69 3PZ -0.54153 0.09710 -0.09720 -0.46763 -0.30451 70 4XX -0.04855 0.09774 -0.02839 0.05014 0.19661 71 4YY -0.01733 -0.02390 0.03861 -0.01561 -0.01152 72 4ZZ -0.01395 -0.07224 -0.00066 -0.03210 -0.22732 73 4XY 0.00340 -0.00883 0.04775 0.11901 -0.07581 74 4XZ 0.00916 -0.02766 0.12288 0.05747 0.05240 75 4YZ 0.01334 0.02484 0.03144 -0.05120 0.17890 76 6 H 1S -0.19820 -0.16133 0.07910 -0.11239 -0.22985 77 2S -0.20431 -0.33450 0.12416 -0.27634 -0.35016 78 7 C 1S 0.02074 0.01678 0.01758 0.00431 -0.03098 79 2S 0.34518 0.34235 0.34800 0.19943 -0.36741 80 2PX 0.12803 0.01399 0.11499 -0.03263 -0.08236 81 2PY -0.05811 0.01961 -0.07253 0.01676 0.00289 82 2PZ -0.00525 0.03265 0.02584 -0.04079 0.11840 83 3S -0.35065 -1.02828 -0.87657 -0.61789 1.46330 84 3PX -1.46482 0.36871 0.38053 0.68014 0.56439 85 3PY 0.16882 -1.38660 -0.08336 -0.13145 0.49630 86 3PZ 0.54152 -0.09720 -0.09713 0.46773 -0.30437 87 4XX 0.04859 -0.09774 -0.02836 -0.05021 0.19659 88 4YY 0.01733 0.02392 0.03860 0.01561 -0.01150 89 4ZZ 0.01393 0.07223 -0.00069 0.03217 -0.22732 90 4XY 0.00333 -0.00885 -0.04775 0.11899 0.07585 91 4XZ -0.00911 0.02772 0.12286 -0.05748 0.05240 92 4YZ 0.01328 0.02481 -0.03146 -0.05112 -0.17891 93 8 H 1S 0.19821 0.16134 0.07902 0.11247 -0.22982 94 2S 0.20433 0.33454 0.12399 0.27646 -0.35009 95 9 H 1S -0.30367 -0.14544 0.26950 -0.08542 0.05450 96 2S -0.59838 -0.23848 0.34339 -0.27550 -0.00717 97 10 H 1S 0.30363 0.14558 0.26944 0.08539 0.05453 98 2S 0.59832 0.23864 0.34329 0.27551 -0.00708 99 11 C 1S 0.02376 -0.00501 -0.01358 0.03319 0.02097 100 2S 0.45636 -0.07538 -0.12431 0.41633 0.39903 101 2PX -0.00560 -0.06124 -0.03286 -0.05756 -0.17645 102 2PY -0.05067 -0.02401 0.00644 -0.02065 -0.08663 103 2PZ 0.06860 -0.03292 0.07263 -0.01348 -0.02669 104 3S -1.34673 0.57087 0.55650 -1.19784 -0.44830 105 3PX -0.14064 0.43472 -0.09024 0.12002 0.25130 106 3PY -0.46411 -0.44026 0.17071 0.29874 0.09629 107 3PZ -0.26832 0.60849 -0.05409 0.24654 0.06870 108 4XX 0.01452 -0.05295 0.01691 0.00288 -0.02246 109 4YY 0.02882 0.01428 -0.00847 0.00385 0.03777 110 4ZZ -0.00931 0.03483 -0.02884 0.03248 0.02369 111 4XY -0.05364 -0.06962 -0.06190 -0.00013 -0.07602 112 4XZ 0.04366 -0.02946 0.04194 -0.03904 -0.01448 113 4YZ 0.02541 -0.00063 -0.01588 0.00041 0.05416 114 12 H 1S 0.13803 0.13269 -0.03953 0.17108 0.09220 115 2S 0.24670 0.08931 -0.17043 0.15139 0.11573 116 13 H 1S 0.22524 -0.11393 -0.03492 0.08951 0.07316 117 2S 0.36023 -0.16351 -0.04916 0.01831 -0.10660 118 14 C 1S -0.02378 0.00501 -0.01358 -0.03319 0.02096 119 2S -0.45663 0.07533 -0.12434 -0.41643 0.39891 120 2PX 0.00564 0.06121 -0.03289 0.05762 -0.17644 121 2PY -0.05070 -0.02401 -0.00643 -0.02068 0.08663 122 2PZ -0.06861 0.03295 0.07262 0.01349 -0.02669 123 3S 1.34727 -0.57059 0.55676 1.19791 -0.44792 124 3PX 0.14051 -0.43474 -0.09004 -0.12008 0.25130 125 3PY -0.46415 -0.44033 -0.17051 0.29880 -0.09618 126 3PZ 0.26832 -0.60852 -0.05382 -0.24655 0.06868 127 4XX -0.01455 0.05296 0.01689 -0.00287 -0.02246 128 4YY -0.02884 -0.01428 -0.00846 -0.00386 0.03778 129 4ZZ 0.00931 -0.03484 -0.02883 -0.03248 0.02368 130 4XY -0.05358 -0.06959 0.06193 -0.00016 0.07602 131 4XZ -0.04361 0.02948 0.04193 0.03905 -0.01447 132 4YZ 0.02539 -0.00062 0.01588 0.00043 -0.05416 133 15 H 1S -0.13807 -0.13271 -0.03947 -0.17110 0.09216 134 2S -0.24676 -0.08938 -0.17039 -0.15142 0.11570 135 16 H 1S -0.22526 0.11392 -0.03497 -0.08953 0.07312 136 2S -0.36028 0.16347 -0.04924 -0.01827 -0.10662 137 17 O 1S -0.01926 -0.02307 0.00113 0.01144 -0.00867 138 2S -0.35295 -0.41478 -0.08506 0.18949 -0.08149 139 2PX -0.17365 0.26425 -0.38617 0.00564 0.04513 140 2PY 0.02130 -0.26032 0.08154 0.05857 -0.04358 141 2PZ 0.22087 -0.27874 -0.02525 -0.09745 -0.06432 142 3S 1.12978 0.87790 -0.12499 -0.62121 0.32604 143 3PX 0.65696 -1.13719 1.22276 -0.13707 -0.19129 144 3PY -0.05133 0.89451 -0.42265 -0.07031 0.22910 145 3PZ -0.56993 0.88863 -0.15054 0.45393 0.32003 146 4XX -0.15432 -0.11574 -0.08080 0.19634 -0.19261 147 4YY -0.12021 -0.25440 -0.03555 0.02525 0.13442 148 4ZZ -0.02525 0.03882 0.06115 -0.07888 -0.03004 149 4XY 0.02055 0.05958 -0.11084 -0.23964 0.05454 150 4XZ 0.04142 0.04268 -0.01638 -0.07183 -0.19983 151 4YZ 0.08936 -0.04238 -0.07454 -0.21689 -0.16166 152 18 O 1S 0.01927 0.02307 0.00111 -0.01144 -0.00868 153 2S 0.35297 0.41472 -0.08528 -0.18949 -0.08160 154 2PX 0.17369 -0.26445 -0.38604 -0.00566 0.04514 155 2PY 0.02137 -0.26036 -0.08141 0.05855 0.04361 156 2PZ -0.22086 0.27869 -0.02539 0.09748 -0.06431 157 3S -1.12990 -0.87790 -0.12453 0.62120 0.32637 158 3PX -0.65711 1.13779 1.22218 0.13716 -0.19130 159 3PY -0.05148 0.89472 0.42222 -0.07024 -0.22920 160 3PZ 0.56990 -0.88862 -0.15010 -0.45406 0.31993 161 4XX 0.15433 0.11568 -0.08086 -0.19628 -0.19268 162 4YY 0.12014 0.25439 -0.03568 -0.02532 0.13439 163 4ZZ 0.02533 -0.03880 0.06116 0.07890 -0.03001 164 4XY 0.02057 0.05963 0.11081 -0.23962 -0.05464 165 4XZ -0.04144 -0.04270 -0.01635 0.07190 -0.19981 166 4YZ 0.08935 -0.04233 0.07456 -0.21694 0.16159 167 19 C 1S 0.00000 -0.00001 -0.05416 0.00000 0.00926 168 2S -0.00005 -0.00019 -0.84858 -0.00002 0.13454 169 2PX -0.00002 0.00000 0.00071 0.00000 -0.01846 170 2PY -0.05893 0.27394 -0.00007 0.05522 0.00000 171 2PZ -0.00002 0.00001 0.01850 -0.00002 0.10833 172 3S 0.00000 0.00068 3.09697 0.00013 -0.85346 173 3PX 0.00008 -0.00005 -0.03606 0.00002 -0.06076 174 3PY -0.37828 1.43282 -0.00036 0.14818 -0.00003 175 3PZ 0.00010 -0.00019 -0.64374 0.00006 -0.21421 176 4XX -0.00001 -0.00004 -0.13665 0.00000 -0.03277 177 4YY 0.00002 0.00001 0.05301 0.00002 -0.07290 178 4ZZ -0.00002 0.00003 0.07759 -0.00001 0.06995 179 4XY -0.14006 0.10908 -0.00003 0.36381 0.00006 180 4XZ 0.00005 -0.00003 -0.07961 0.00002 -0.13432 181 4YZ -0.04570 -0.21194 0.00005 0.38243 0.00008 182 20 H 1S 0.00002 -0.00008 -0.33666 -0.00001 0.10677 183 2S 0.00004 -0.00011 -0.45441 0.00000 0.08190 184 21 H 1S -0.00001 -0.00004 -0.19963 -0.00002 0.10453 185 2S -0.00004 -0.00004 -0.27119 -0.00004 0.20089 186 22 H 1S -0.25156 -0.06964 0.00045 -0.10996 0.07995 187 2S -0.46988 -0.13286 -0.00443 -0.24173 0.19689 188 23 H 1S 0.25158 0.06965 0.00042 0.10993 0.07997 189 2S 0.46989 0.13287 -0.00448 0.24167 0.19693 121 122 123 124 125 V V V V V Eigenvalues -- 1.50325 1.56646 1.61879 1.63617 1.68134 1 1 C 1S 0.00209 -0.01275 -0.00030 -0.01047 0.00341 2 2S -0.03716 -0.26239 -0.30901 -0.18966 -0.01434 3 2PX 0.16393 0.11121 -0.06548 -0.05486 0.03272 4 2PY -0.04218 0.00150 -0.11848 -0.06477 0.04158 5 2PZ 0.00321 0.05788 0.16747 0.17409 -0.03717 6 3S -0.13151 1.53901 -0.48463 -0.22287 0.17710 7 3PX 0.03946 0.00543 0.06161 0.13739 -0.00943 8 3PY 0.30011 1.05193 0.89524 0.39570 -0.04804 9 3PZ -0.21208 -0.97344 -0.53305 -0.15231 -0.08288 10 4XX 0.05045 0.01528 0.07784 -0.02108 -0.12722 11 4YY -0.00907 0.01384 -0.00995 -0.01822 0.02752 12 4ZZ -0.02808 -0.01251 -0.05325 0.02589 0.07012 13 4XY -0.47431 0.05640 0.08273 -0.03002 -0.00144 14 4XZ 0.02663 0.26897 -0.05088 -0.15468 0.12333 15 4YZ -0.01631 -0.02324 -0.01722 -0.14002 0.14742 16 2 C 1S 0.02667 0.01122 -0.02464 -0.07249 -0.01603 17 2S 0.26612 -0.07147 -0.25052 -0.81672 -0.07243 18 2PX 0.11769 0.12489 -0.04298 -0.01026 -0.02963 19 2PY 0.04112 -0.02243 0.09549 0.03950 0.08146 20 2PZ -0.01234 -0.08288 -0.04895 0.03177 -0.10441 21 3S -1.11934 -0.86276 1.01260 3.19378 0.56859 22 3PX -0.84190 -0.40383 0.26473 -0.45796 -0.23695 23 3PY -0.38669 -0.46364 -0.76092 -0.39288 -0.47661 24 3PZ 0.39162 0.31559 0.39616 -0.50681 -0.31935 25 4XX -0.04674 0.06533 -0.14215 0.07922 -0.07858 26 4YY -0.02207 -0.00947 -0.07451 -0.05329 -0.01821 27 4ZZ 0.09274 -0.05105 0.20238 -0.07146 0.07154 28 4XY 0.01803 -0.24654 0.04962 0.06396 0.09699 29 4XZ 0.12627 -0.21523 -0.06417 0.09294 0.02099 30 4YZ -0.08596 -0.09050 -0.20946 0.06895 0.11639 31 3 C 1S 0.02667 -0.01122 -0.02464 -0.07249 -0.01603 32 2S 0.26612 0.07155 -0.25051 -0.81674 -0.07244 33 2PX 0.11770 -0.12488 -0.04299 -0.01028 -0.02962 34 2PY -0.04112 -0.02243 -0.09549 -0.03950 -0.08147 35 2PZ -0.01235 0.08288 -0.04895 0.03177 -0.10443 36 3S -1.11938 0.86243 1.01265 3.19379 0.56860 37 3PX -0.84190 0.40379 0.26476 -0.45796 -0.23691 38 3PY 0.38668 -0.46368 0.76091 0.39291 0.47676 39 3PZ 0.39165 -0.31560 0.39617 -0.50681 -0.31931 40 4XX -0.04673 -0.06532 -0.14215 0.07922 -0.07857 41 4YY -0.02207 0.00949 -0.07453 -0.05329 -0.01821 42 4ZZ 0.09274 0.05103 0.20240 -0.07146 0.07154 43 4XY -0.01802 -0.24654 -0.04965 -0.06398 -0.09704 44 4XZ 0.12625 0.21522 -0.06416 0.09295 0.02102 45 4YZ 0.08596 -0.09050 0.20943 -0.06894 -0.11639 46 4 C 1S 0.00208 0.01275 -0.00030 -0.01047 0.00340 47 2S -0.03718 0.26240 -0.30898 -0.18967 -0.01438 48 2PX 0.16393 -0.11119 -0.06550 -0.05486 0.03270 49 2PY 0.04218 0.00150 0.11847 0.06477 -0.04159 50 2PZ 0.00322 -0.05789 0.16747 0.17410 -0.03717 51 3S -0.13138 -1.53894 -0.48475 -0.22284 0.17738 52 3PX 0.03947 -0.00546 0.06163 0.13740 -0.00938 53 3PY -0.30016 1.05194 -0.89513 -0.39571 0.04785 54 3PZ -0.21217 0.97352 -0.53302 -0.15237 -0.08305 55 4XX 0.05043 -0.01527 0.07783 -0.02107 -0.12721 56 4YY -0.00906 -0.01384 -0.00996 -0.01824 0.02754 57 4ZZ -0.02808 0.01251 -0.05324 0.02590 0.07009 58 4XY 0.47431 0.05645 -0.08272 0.03003 0.00145 59 4XZ 0.02667 -0.26896 -0.05091 -0.15471 0.12330 60 4YZ 0.01631 -0.02324 0.01722 0.14001 -0.14742 61 5 C 1S 0.00672 0.01073 0.01168 0.06443 0.01538 62 2S 0.11358 0.08025 0.22985 0.71131 0.01519 63 2PX 0.01938 -0.03635 0.12345 -0.12204 0.00627 64 2PY 0.03260 -0.03221 -0.00378 0.02923 -0.19576 65 2PZ 0.00145 0.07815 0.04430 0.04489 0.04554 66 3S -0.11404 0.07970 -0.20766 -3.11216 -0.61903 67 3PX 0.02640 0.20133 -0.20701 0.52107 -0.18640 68 3PY 0.05651 -0.50165 0.15830 0.93746 0.69316 69 3PZ 0.01666 -0.25373 -0.05107 -0.60905 -0.10101 70 4XX 0.14207 0.12338 -0.01609 -0.01045 -0.03833 71 4YY -0.02901 -0.03498 0.03540 0.06823 0.16132 72 4ZZ -0.11268 -0.06434 -0.01087 -0.02634 -0.11950 73 4XY -0.04343 0.10330 -0.11356 -0.00189 -0.01233 74 4XZ 0.11429 0.06559 -0.04723 0.09796 -0.07208 75 4YZ 0.12724 0.12950 0.04474 0.12668 0.21736 76 6 H 1S 0.05832 -0.09418 0.03931 0.25291 0.07671 77 2S 0.04733 -0.18897 0.01565 0.19471 0.04685 78 7 C 1S 0.00672 -0.01073 0.01167 0.06443 0.01538 79 2S 0.11360 -0.08028 0.22985 0.71134 0.01522 80 2PX 0.01938 0.03634 0.12346 -0.12204 0.00627 81 2PY -0.03260 -0.03222 0.00378 -0.02923 0.19575 82 2PZ 0.00145 -0.07816 0.04429 0.04489 0.04554 83 3S -0.11410 -0.07957 -0.20767 -3.11220 -0.61901 84 3PX 0.02641 -0.20130 -0.20697 0.52100 -0.18645 85 3PY -0.05642 -0.50158 -0.15837 -0.93743 -0.69321 86 3PZ 0.01664 0.25375 -0.05102 -0.60905 -0.10099 87 4XX 0.14207 -0.12337 -0.01610 -0.01045 -0.03834 88 4YY -0.02900 0.03496 0.03540 0.06824 0.16134 89 4ZZ -0.11269 0.06435 -0.01087 -0.02634 -0.11951 90 4XY 0.04342 0.10328 0.11358 0.00188 0.01236 91 4XZ 0.11431 -0.06557 -0.04723 0.09796 -0.07208 92 4YZ -0.12724 0.12952 -0.04473 -0.12667 -0.21734 93 8 H 1S 0.05831 0.09417 0.03933 0.25292 0.07672 94 2S 0.04731 0.18897 0.01568 0.19472 0.04688 95 9 H 1S 0.05361 0.02695 -0.23621 -0.42403 -0.12859 96 2S -0.06269 0.11391 -0.38283 -0.37612 -0.23390 97 10 H 1S 0.05361 -0.02691 -0.23620 -0.42403 -0.12857 98 2S -0.06268 -0.11385 -0.38282 -0.37612 -0.23384 99 11 C 1S -0.03751 0.01806 0.01439 0.04384 -0.00135 100 2S -0.40177 0.26652 0.21519 0.57957 -0.05875 101 2PX -0.06152 0.02317 0.06360 -0.04950 0.02100 102 2PY 0.05473 0.04799 -0.02344 -0.07086 0.04213 103 2PZ 0.02891 0.03287 0.08321 0.04601 -0.03735 104 3S 1.62884 -1.32446 -0.56488 -1.52762 0.00850 105 3PX -0.35365 0.07790 -0.21842 0.42245 0.03655 106 3PY 0.32927 0.16651 -0.21794 -0.27590 -0.14859 107 3PZ 0.14353 -0.24234 -0.51276 -0.17289 0.21666 108 4XX -0.01129 0.02230 0.27533 -0.08047 -0.10975 109 4YY -0.01627 -0.02045 -0.03649 0.06394 0.00234 110 4ZZ -0.00789 0.00591 -0.22288 0.05102 0.11799 111 4XY -0.05450 0.09426 -0.02231 -0.01829 0.23333 112 4XZ 0.06728 -0.00402 0.06108 -0.04917 -0.14019 113 4YZ -0.03069 -0.06057 -0.33665 0.06727 0.10669 114 12 H 1S -0.16749 0.02433 -0.03923 0.18677 0.00670 115 2S -0.14892 0.02038 -0.10373 0.03800 0.10951 116 13 H 1S -0.13282 0.09347 0.13044 0.18646 -0.05641 117 2S -0.12768 0.14546 0.30033 0.14922 -0.03816 118 14 C 1S -0.03751 -0.01806 0.01439 0.04385 -0.00135 119 2S -0.40179 -0.26658 0.21513 0.57964 -0.05883 120 2PX -0.06151 -0.02319 0.06360 -0.04951 0.02100 121 2PY -0.05474 0.04799 0.02344 0.07086 -0.04212 122 2PZ 0.02891 -0.03287 0.08321 0.04600 -0.03738 123 3S 1.62890 1.32466 -0.56466 -1.52784 0.00877 124 3PX -0.35365 -0.07792 -0.21844 0.42251 0.03664 125 3PY -0.32928 0.16644 0.21800 0.27585 0.14862 126 3PZ 0.14353 0.24239 -0.51274 -0.17281 0.21685 127 4XX -0.01129 -0.02232 0.27533 -0.08047 -0.10977 128 4YY -0.01628 0.02046 -0.03652 0.06395 0.00235 129 4ZZ -0.00789 -0.00591 -0.22285 0.05102 0.11799 130 4XY 0.05450 0.09428 0.02232 0.01829 -0.23331 131 4XZ 0.06728 0.00404 0.06108 -0.04917 -0.14020 132 4YZ 0.03069 -0.06059 0.33666 -0.06727 -0.10670 133 15 H 1S -0.16750 -0.02434 -0.03924 0.18680 0.00671 134 2S -0.14893 -0.02039 -0.10374 0.03803 0.10954 135 16 H 1S -0.13283 -0.09349 0.13042 0.18647 -0.05646 136 2S -0.12769 -0.14550 0.30031 0.14921 -0.03824 137 17 O 1S -0.00064 0.00688 0.01367 -0.03141 0.03847 138 2S 0.04995 0.28884 0.24894 -0.36310 0.56540 139 2PX 0.07621 0.17226 0.00511 -0.06031 -0.04775 140 2PY -0.00701 0.04871 0.06951 0.06580 0.12615 141 2PZ 0.00867 0.01233 -0.01682 0.17494 0.01612 142 3S 0.03633 -0.41373 -0.71058 1.43798 -1.80087 143 3PX -0.12270 -0.48897 0.15980 0.80608 0.44342 144 3PY 0.04707 0.00942 -0.33700 -0.19135 -0.88165 145 3PZ 0.02359 0.09506 -0.04423 -0.63840 -0.23271 146 4XX -0.06337 0.01654 0.11582 -0.22650 0.15225 147 4YY 0.02328 0.03754 0.05313 -0.15560 0.19468 148 4ZZ 0.06295 0.12786 0.00085 0.08787 0.04993 149 4XY -0.01332 0.10829 -0.02826 -0.02413 -0.03287 150 4XZ -0.11435 -0.22274 -0.02623 -0.01604 -0.14992 151 4YZ -0.07250 0.07298 0.06774 -0.07282 0.11665 152 18 O 1S -0.00064 -0.00689 0.01367 -0.03141 0.03847 153 2S 0.04994 -0.28890 0.24890 -0.36306 0.56543 154 2PX 0.07623 -0.17225 0.00509 -0.06031 -0.04775 155 2PY 0.00701 0.04874 -0.06950 -0.06581 -0.12615 156 2PZ 0.00867 -0.01234 -0.01682 0.17494 0.01612 157 3S 0.03639 0.41395 -0.71052 1.43787 -1.80098 158 3PX -0.12274 0.48888 0.15987 0.80608 0.44343 159 3PY -0.04709 0.00930 0.33701 0.19139 0.88169 160 3PZ 0.02361 -0.09501 -0.04427 -0.63837 -0.23273 161 4XX -0.06337 -0.01658 0.11581 -0.22648 0.15225 162 4YY 0.02327 -0.03755 0.05313 -0.15559 0.19471 163 4ZZ 0.06295 -0.12786 0.00085 0.08786 0.04991 164 4XY 0.01332 0.10828 0.02827 0.02413 0.03286 165 4XZ -0.11437 0.22275 -0.02620 -0.01605 -0.14990 166 4YZ 0.07250 0.07300 -0.06773 0.07282 -0.11665 167 19 C 1S 0.00887 0.00000 -0.01157 -0.03472 -0.04005 168 2S 0.19943 0.00004 -0.07228 -0.28430 -0.53827 169 2PX 0.08695 -0.00001 0.10207 -0.03972 0.08952 170 2PY -0.00001 0.04704 0.00001 0.00000 0.00001 171 2PZ 0.01503 0.00001 -0.03738 -0.09249 -0.08575 172 3S -0.48619 -0.00023 0.88581 1.36817 2.95268 173 3PX -0.14118 -0.00003 -0.03343 0.51483 0.33995 174 3PY -0.00003 0.24646 0.00003 0.00001 0.00003 175 3PZ -0.03588 0.00004 -0.27886 0.30232 -0.66483 176 4XX -0.07443 0.00000 -0.05961 -0.06022 -0.04928 177 4YY 0.04822 -0.00002 0.12728 0.03822 0.20145 178 4ZZ 0.01570 0.00001 -0.07411 0.02634 -0.14152 179 4XY 0.00000 -0.06873 0.00000 -0.00001 0.00000 180 4XZ 0.00993 0.00000 0.03386 0.02120 -0.06572 181 4YZ 0.00001 -0.17932 -0.00001 -0.00001 -0.00001 182 20 H 1S 0.09142 0.00002 -0.06900 -0.02024 -0.24030 183 2S -0.01957 0.00003 -0.19784 0.10423 -0.35650 184 21 H 1S 0.05920 0.00002 -0.02920 -0.25767 -0.09754 185 2S 0.09371 0.00001 0.04216 -0.30433 -0.14800 186 22 H 1S 0.13298 -0.19771 0.26486 -0.04477 0.09252 187 2S 0.14183 -0.38152 0.43098 0.20569 -0.05064 188 23 H 1S 0.13297 0.19769 0.26488 -0.04478 0.09249 189 2S 0.14181 0.38149 0.43101 0.20567 -0.05070 126 127 128 129 130 V V V V V Eigenvalues -- 1.70706 1.70786 1.71253 1.74657 1.74988 1 1 C 1S 0.00000 -0.01729 0.00494 -0.00034 -0.03666 2 2S -0.17427 -0.36705 0.21084 -0.12385 -0.44827 3 2PX -0.04045 -0.04510 -0.02802 -0.05802 -0.02314 4 2PY 0.07891 0.02626 -0.06076 0.03989 0.04749 5 2PZ 0.14033 0.08085 -0.18775 -0.01691 0.02082 6 3S 0.15864 2.02878 -0.13779 0.25752 3.03302 7 3PX 0.08729 0.16721 0.09117 0.12000 0.18626 8 3PY -0.22995 1.26648 0.15270 0.00291 1.47928 9 3PZ 0.01731 -1.29535 0.03500 -0.21219 -1.78099 10 4XX -0.07303 0.12098 0.15661 0.01957 0.14012 11 4YY -0.08300 0.02417 0.09266 -0.04971 0.02800 12 4ZZ 0.18654 -0.11078 -0.27371 0.03569 -0.13801 13 4XY -0.04971 -0.00184 0.01367 0.09420 -0.05557 14 4XZ -0.26784 -0.19983 -0.26139 -0.28154 0.00656 15 4YZ -0.02476 -0.02730 0.07663 0.16054 -0.05265 16 2 C 1S 0.01098 -0.00849 0.00758 0.01560 0.02477 17 2S 0.15020 -0.16498 0.01038 0.20797 0.13503 18 2PX -0.09917 -0.08635 -0.08791 0.19868 0.16737 19 2PY -0.06737 0.01827 0.05248 0.03017 0.06210 20 2PZ -0.13287 -0.12091 0.10608 -0.11179 -0.07725 21 3S -0.58158 -0.15783 -0.15429 -0.82178 -1.34003 22 3PX -0.06891 0.16774 0.06271 -0.04321 0.15691 23 3PY 0.46205 -0.53454 -0.35178 -0.32176 -0.94548 24 3PZ 0.40426 0.02864 -0.27675 0.15483 0.01124 25 4XX -0.10306 0.04802 0.07165 -0.09160 0.20318 26 4YY 0.07402 -0.04579 -0.07344 -0.01927 -0.07463 27 4ZZ 0.03121 -0.00639 0.01709 0.10270 -0.10539 28 4XY 0.14395 0.21564 0.21719 -0.14148 0.01057 29 4XZ -0.04595 0.08057 0.02291 0.17221 0.17517 30 4YZ 0.17704 -0.09181 -0.18180 0.08515 -0.10826 31 3 C 1S 0.01098 0.00848 0.00759 0.01561 -0.02477 32 2S 0.15022 0.16490 0.01050 0.20801 -0.13502 33 2PX -0.09916 0.08639 -0.08784 0.19871 -0.16738 34 2PY 0.06738 0.01828 -0.05247 -0.03015 0.06209 35 2PZ -0.13285 0.12086 0.10616 -0.11177 0.07724 36 3S -0.58151 0.15826 -0.15423 -0.82187 1.34007 37 3PX -0.06893 -0.16779 0.06262 -0.04321 -0.15688 38 3PY -0.46216 -0.53464 0.35145 0.32163 -0.94539 39 3PZ 0.40424 -0.02863 -0.27672 0.15493 -0.01130 40 4XX -0.10307 -0.04804 0.07164 -0.09156 -0.20319 41 4YY 0.07404 0.04583 -0.07342 -0.01924 0.07464 42 4ZZ 0.03120 0.00635 0.01709 0.10264 0.10539 43 4XY -0.14392 0.21577 -0.21706 0.14149 0.01058 44 4XZ -0.04597 -0.08057 0.02286 0.17223 -0.17518 45 4YZ -0.17704 -0.09191 0.18171 -0.08522 -0.10826 46 4 C 1S 0.00000 0.01728 0.00495 -0.00033 0.03666 47 2S -0.17421 0.36694 0.21108 -0.12380 0.44824 48 2PX -0.04045 0.04513 -0.02800 -0.05802 0.02315 49 2PY -0.07892 0.02624 0.06080 -0.03986 0.04749 50 2PZ 0.14032 -0.08074 -0.18781 -0.01694 -0.02081 51 3S 0.15833 -2.02872 -0.13913 0.25707 -3.03299 52 3PX 0.08726 -0.16730 0.09107 0.11997 -0.18630 53 3PY 0.23013 1.26647 -0.15185 -0.00260 1.47915 54 3PZ 0.01753 1.29540 0.03587 -0.21186 1.78100 55 4XX -0.07305 -0.12107 0.15653 0.01956 -0.14012 56 4YY -0.08301 -0.02421 0.09264 -0.04971 -0.02800 57 4ZZ 0.18656 0.11092 -0.27364 0.03570 0.13800 58 4XY 0.04972 -0.00184 -0.01365 -0.09419 -0.05556 59 4XZ -0.26781 0.20004 -0.26127 -0.28154 -0.00653 60 4YZ 0.02473 -0.02725 -0.07662 -0.16053 -0.05268 61 5 C 1S -0.00808 0.01525 -0.02129 -0.02537 0.02432 62 2S -0.16635 0.18540 -0.44834 -0.44449 0.11067 63 2PX 0.05236 0.10989 -0.05820 -0.08419 -0.03400 64 2PY -0.13656 0.00487 -0.09745 0.02519 -0.02984 65 2PZ 0.00767 -0.03582 -0.15269 -0.13188 0.00302 66 3S 0.59022 0.38310 0.67942 0.90671 -0.27755 67 3PX -0.16716 -1.50530 -0.15412 0.32440 0.69414 68 3PY -0.14514 -0.12762 0.21949 -0.04881 -0.05878 69 3PZ -0.13132 0.37916 0.44507 0.27650 0.21417 70 4XX -0.08440 -0.02899 0.05874 0.08349 0.06207 71 4YY 0.18365 0.00048 -0.13210 -0.20826 -0.00942 72 4ZZ -0.07274 0.08127 0.08271 0.12794 -0.01925 73 4XY 0.09367 0.05190 0.22871 -0.07379 -0.19465 74 4XZ -0.12037 -0.08866 0.05991 0.08379 0.22619 75 4YZ 0.15511 -0.06046 0.11486 0.09054 0.03645 76 6 H 1S -0.16253 0.03384 -0.08070 -0.16823 0.10878 77 2S -0.08986 0.05416 0.13953 0.03694 0.04567 78 7 C 1S -0.00808 -0.01523 -0.02130 -0.02538 -0.02432 79 2S -0.16638 -0.18506 -0.44849 -0.44456 -0.11066 80 2PX 0.05234 -0.10987 -0.05827 -0.08422 0.03401 81 2PY 0.13656 0.00482 0.09745 -0.02521 -0.02983 82 2PZ 0.00768 0.03592 -0.15266 -0.13188 -0.00301 83 3S 0.59022 -0.38388 0.67936 0.90695 0.27754 84 3PX -0.16698 1.50546 -0.15314 0.32463 -0.69417 85 3PY 0.14512 -0.12762 -0.21961 0.04880 -0.05881 86 3PZ -0.13139 -0.37943 0.44481 0.27650 -0.21421 87 4XX -0.08439 0.02894 0.05874 0.08347 -0.06205 88 4YY 0.18366 -0.00037 -0.13209 -0.20824 0.00942 89 4ZZ -0.07277 -0.08134 0.08267 0.12795 0.01923 90 4XY -0.09367 0.05205 -0.22868 0.07378 -0.19465 91 4XZ -0.12037 0.08863 0.05995 0.08381 -0.22620 92 4YZ -0.15511 -0.06038 -0.11489 -0.09053 0.03642 93 8 H 1S -0.16254 -0.03373 -0.08074 -0.16825 -0.10878 94 2S -0.08988 -0.05420 0.13948 0.03690 -0.04568 95 9 H 1S 0.11347 0.07908 -0.00921 0.03360 0.01391 96 2S 0.22476 0.19222 -0.14498 -0.05850 0.24994 97 10 H 1S 0.11346 -0.07913 -0.00926 0.03358 -0.01393 98 2S 0.22473 -0.19220 -0.14510 -0.05855 -0.24998 99 11 C 1S -0.00447 0.00809 -0.00119 0.00516 -0.04970 100 2S 0.05161 0.26073 0.12456 0.22282 -0.65753 101 2PX -0.08057 -0.15750 0.02042 -0.18727 0.05817 102 2PY -0.06335 -0.00704 -0.13258 0.12367 -0.02567 103 2PZ 0.07778 -0.10851 0.00770 0.10507 -0.13207 104 3S 0.31619 -0.71320 -0.07617 -0.06683 1.72739 105 3PX -0.07990 0.91975 0.00409 0.19707 0.33344 106 3PY 0.32578 0.31402 0.09183 -0.10030 -0.46288 107 3PZ -0.23385 1.13137 0.14863 -0.08131 0.92985 108 4XX -0.02633 -0.14217 0.10605 -0.18058 -0.03609 109 4YY 0.03290 0.02269 -0.17383 0.25620 0.01628 110 4ZZ -0.02660 0.11943 0.04406 -0.08003 -0.00917 111 4XY -0.35874 -0.03893 -0.02352 0.16471 -0.07968 112 4XZ 0.16147 -0.01298 -0.13917 0.09023 0.04730 113 4YZ 0.02031 0.02993 0.17309 -0.06071 -0.05128 114 12 H 1S -0.04061 0.23783 0.09390 0.04089 0.01083 115 2S -0.15033 0.33846 0.03780 -0.04894 0.22871 116 13 H 1S 0.07347 -0.17277 -0.03903 -0.01059 -0.30573 117 2S -0.01002 -0.45007 -0.01004 -0.03156 -0.40384 118 14 C 1S -0.00447 -0.00809 -0.00119 0.00516 0.04970 119 2S 0.05156 -0.26079 0.12438 0.22282 0.65753 120 2PX -0.08055 0.15751 0.02051 -0.18726 -0.05817 121 2PY 0.06334 -0.00712 0.13257 -0.12368 -0.02568 122 2PZ 0.07780 0.10848 0.00778 0.10506 0.13206 123 3S 0.31632 0.71310 -0.07567 -0.06686 -1.72741 124 3PX -0.08003 -0.91970 0.00353 0.19703 -0.33344 125 3PY -0.32572 0.31418 -0.09162 0.10035 -0.46280 126 3PZ -0.23405 -1.13138 0.14796 -0.08132 -0.92987 127 4XX -0.02632 0.14211 0.10614 -0.18055 0.03609 128 4YY 0.03291 -0.02260 -0.17383 0.25619 -0.01628 129 4ZZ -0.02661 -0.11943 0.04396 -0.08006 0.00917 130 4XY 0.35873 -0.03900 0.02352 -0.16472 -0.07971 131 4XZ 0.16149 0.01301 -0.13915 0.09023 -0.04732 132 4YZ -0.02030 0.03002 -0.17308 0.06076 -0.05128 133 15 H 1S -0.04065 -0.23786 0.09376 0.04090 -0.01084 134 2S -0.15039 -0.33844 0.03761 -0.04893 -0.22870 135 16 H 1S 0.07350 0.17279 -0.03894 -0.01059 0.30573 136 2S -0.00995 0.45006 -0.00977 -0.03153 0.40385 137 17 O 1S 0.00334 0.03413 0.01680 0.00132 -0.00702 138 2S 0.07269 0.65992 0.11964 -0.00750 -0.00680 139 2PX 0.04088 0.09077 -0.02607 -0.00184 0.06819 140 2PY -0.02268 0.07701 -0.00541 -0.00021 -0.02871 141 2PZ -0.06717 -0.06841 -0.03393 -0.00765 0.09271 142 3S -0.23743 -1.97499 -0.54442 0.06758 0.24833 143 3PX -0.23948 -0.57278 -0.14813 -0.01310 0.19068 144 3PY 0.08735 -0.26880 -0.11064 0.05218 -0.01586 145 3PZ 0.24432 0.24979 0.15676 0.03411 -0.30689 146 4XX 0.04057 0.27998 0.05308 0.00342 -0.23786 147 4YY 0.06386 0.16363 0.03228 -0.05255 0.20329 148 4ZZ -0.05498 -0.01423 0.02795 0.06209 0.02188 149 4XY 0.03800 0.12651 0.02953 0.01214 0.04199 150 4XZ -0.01583 -0.07771 -0.05524 0.00046 -0.06569 151 4YZ 0.04791 0.22129 0.04307 0.06909 -0.21088 152 18 O 1S 0.00334 -0.03414 0.01678 0.00132 0.00703 153 2S 0.07261 -0.66000 0.11924 -0.00754 0.00682 154 2PX 0.04087 -0.09076 -0.02612 -0.00183 -0.06819 155 2PY 0.02269 0.07699 0.00545 0.00021 -0.02871 156 2PZ -0.06716 0.06845 -0.03389 -0.00765 -0.09271 157 3S -0.23718 1.97537 -0.54321 0.06776 -0.24839 158 3PX -0.23942 0.57298 -0.14780 -0.01310 -0.19067 159 3PY -0.08740 -0.26877 0.11048 -0.05220 -0.01584 160 3PZ 0.24430 -0.24997 0.15661 0.03409 0.30689 161 4XX 0.04054 -0.28003 0.05291 0.00340 0.23786 162 4YY 0.06383 -0.16365 0.03217 -0.05260 -0.20329 163 4ZZ -0.05498 0.01422 0.02797 0.06211 -0.02188 164 4XY -0.03798 0.12654 -0.02945 -0.01212 0.04200 165 4XZ -0.01581 0.07773 -0.05520 0.00045 0.06570 166 4YZ -0.04789 0.22133 -0.04295 -0.06908 -0.21089 167 19 C 1S 0.01049 -0.00001 0.01608 0.01504 0.00000 168 2S 0.03578 -0.00007 0.09698 0.24281 0.00000 169 2PX -0.06195 0.00000 -0.00173 0.07997 0.00001 170 2PY -0.00001 -0.02679 -0.00001 -0.00001 -0.09780 171 2PZ 0.04066 -0.00001 0.00646 -0.00333 0.00000 172 3S -0.49488 0.00027 -0.29990 -0.57378 0.00003 173 3PX -0.00484 0.00012 -0.22096 -0.45387 -0.00001 174 3PY -0.00001 -0.03246 -0.00002 -0.00003 -0.23016 175 3PZ -0.11190 0.00011 -0.30937 -0.22232 -0.00001 176 4XX 0.07761 -0.00003 0.06366 -0.03803 0.00000 177 4YY -0.06853 0.00000 0.01515 0.10108 0.00001 178 4ZZ -0.02356 0.00002 -0.04993 -0.06216 0.00000 179 4XY 0.00000 -0.05271 -0.00001 0.00000 0.02419 180 4XZ -0.07503 0.00001 -0.01973 0.10681 0.00000 181 4YZ 0.00000 -0.06105 -0.00001 0.00001 0.09227 182 20 H 1S 0.00808 0.00002 -0.07584 -0.04495 0.00000 183 2S 0.05941 0.00003 -0.07553 -0.14581 -0.00001 184 21 H 1S 0.09307 -0.00006 0.13889 0.14550 0.00000 185 2S 0.13001 -0.00010 0.20840 0.24481 0.00000 186 22 H 1S -0.15433 -0.25195 0.19638 0.11831 -0.28206 187 2S -0.07290 -0.49148 0.01638 -0.00483 -0.57032 188 23 H 1S -0.15430 0.25184 0.19656 0.11838 0.28209 189 2S -0.07283 0.49147 0.01672 -0.00470 0.57034 131 132 133 134 135 V V V V V Eigenvalues -- 1.76173 1.79894 1.83462 1.85149 1.86530 1 1 C 1S 0.00683 -0.00072 0.00417 -0.00210 0.02180 2 2S 0.05456 0.10972 0.11945 0.12137 0.00999 3 2PX 0.00210 -0.01657 -0.04406 -0.02710 -0.02050 4 2PY -0.14464 -0.03224 -0.05423 0.01126 -0.07642 5 2PZ -0.09128 0.04962 -0.00997 -0.06872 0.09442 6 3S -1.06576 -0.16156 -0.38761 0.00984 -1.62558 7 3PX -0.07070 0.02842 0.11470 0.19733 0.06329 8 3PY -0.79982 -0.19682 0.23038 0.01866 -0.58374 9 3PZ 0.94012 0.40353 0.09531 0.12657 0.87911 10 4XX 0.02335 -0.07096 0.00247 0.01444 -0.05919 11 4YY -0.08246 0.09207 0.09382 0.01680 -0.06401 12 4ZZ 0.04577 -0.03227 -0.12066 -0.03673 0.10343 13 4XY -0.00790 0.01414 0.00625 -0.00597 -0.00336 14 4XZ -0.01054 -0.03253 -0.06844 -0.28208 -0.06775 15 4YZ -0.11503 -0.26278 -0.09194 0.01222 -0.01244 16 2 C 1S 0.01798 -0.01218 -0.03217 0.01034 -0.00935 17 2S 0.21539 -0.19753 -0.02798 0.07935 -0.10210 18 2PX 0.04561 0.03658 0.09219 0.02646 0.00907 19 2PY -0.01515 -0.07412 0.12266 0.01928 -0.07389 20 2PZ 0.05330 0.16285 0.01246 0.01919 -0.04247 21 3S -0.47864 0.75895 0.67516 -0.42681 0.45780 22 3PX 0.07641 -0.30603 -0.28372 -0.68272 -0.51137 23 3PY 0.31503 0.70048 -0.29191 -0.35903 1.06893 24 3PZ 0.50623 -0.20069 0.07210 -0.01988 0.63779 25 4XX 0.29825 0.01352 -0.00966 -0.02809 -0.04950 26 4YY 0.07292 0.06660 0.03401 0.03391 -0.02103 27 4ZZ -0.35333 -0.04986 -0.06067 0.00908 0.04803 28 4XY -0.01000 -0.05179 -0.07307 -0.13563 -0.17008 29 4XZ 0.08658 0.09208 0.06805 0.13982 0.10829 30 4YZ 0.34195 -0.13453 -0.07074 -0.06414 0.19912 31 3 C 1S -0.01798 -0.01218 -0.03217 -0.01033 0.00935 32 2S -0.21538 -0.19752 -0.02799 -0.07936 0.10212 33 2PX -0.04558 0.03658 0.09219 -0.02649 -0.00906 34 2PY -0.01515 0.07411 -0.12267 0.01932 -0.07389 35 2PZ -0.05329 0.16286 0.01243 -0.01920 0.04250 36 3S 0.47856 0.75900 0.67530 0.42658 -0.45788 37 3PX -0.07645 -0.30603 -0.28350 0.68283 0.51136 38 3PY 0.31506 -0.70053 0.29187 -0.35910 1.06896 39 3PZ -0.50623 -0.20065 0.07210 0.01985 -0.63776 40 4XX -0.29826 0.01354 -0.00966 0.02809 0.04953 41 4YY -0.07295 0.06659 0.03399 -0.03393 0.02102 42 4ZZ 0.35337 -0.04988 -0.06065 -0.00906 -0.04804 43 4XY -0.00998 0.05177 0.07302 -0.13564 -0.17008 44 4XZ -0.08655 0.09208 0.06801 -0.13985 -0.10827 45 4YZ 0.34194 0.13448 0.07073 -0.06417 0.19911 46 4 C 1S -0.00683 -0.00071 0.00417 0.00209 -0.02180 47 2S -0.05455 0.10976 0.11940 -0.12142 -0.00996 48 2PX -0.00211 -0.01658 -0.04406 0.02712 0.02050 49 2PY -0.14464 0.03225 0.05423 0.01123 -0.07642 50 2PZ 0.09125 0.04962 -0.00994 0.06873 -0.09444 51 3S 1.06577 -0.16188 -0.38748 -0.00971 1.62561 52 3PX 0.07074 0.02841 0.11466 -0.19737 -0.06329 53 3PY -0.79977 0.19696 -0.23045 0.01872 -0.58364 54 3PZ -0.94015 0.40376 0.09519 -0.12663 -0.87908 55 4XX -0.02334 -0.07098 0.00246 -0.01443 0.05919 56 4YY 0.08248 0.09204 0.09381 -0.01685 0.06402 57 4ZZ -0.04581 -0.03222 -0.12064 0.03678 -0.10343 58 4XY -0.00791 -0.01414 -0.00624 -0.00598 -0.00339 59 4XZ 0.01046 -0.03253 -0.06833 0.28210 0.06775 60 4YZ -0.11504 0.26279 0.09195 0.01217 -0.01240 61 5 C 1S -0.02751 0.00713 0.02270 0.08279 0.02814 62 2S -0.29791 0.09477 0.13434 0.83859 0.15485 63 2PX -0.04770 -0.04408 -0.13450 -0.05268 0.02854 64 2PY 0.07821 0.12647 -0.01880 0.00366 -0.07623 65 2PZ 0.03639 -0.03906 0.03954 -0.09845 -0.10940 66 3S 1.39075 -0.55260 -0.14426 -3.43773 -1.23760 67 3PX 0.38136 -0.18051 -0.15760 0.60176 -0.89402 68 3PY -0.07879 -0.05393 -0.04811 -0.55552 -0.87510 69 3PZ -0.29463 -0.21659 -0.05645 0.64468 0.15565 70 4XX -0.13872 0.14458 -0.03311 -0.01372 0.04918 71 4YY 0.03665 -0.18656 0.15460 -0.04069 -0.04144 72 4ZZ 0.10308 0.02030 -0.10513 0.06825 0.03355 73 4XY 0.05284 -0.23402 0.27668 0.16848 -0.20860 74 4XZ 0.05471 -0.08033 0.15340 0.29579 -0.04807 75 4YZ -0.19036 -0.04609 -0.12865 0.04880 0.14053 76 6 H 1S -0.19907 0.00898 0.13523 0.42749 -0.00651 77 2S -0.29355 -0.04785 -0.04765 0.52271 0.09839 78 7 C 1S 0.02751 0.00712 0.02267 -0.08280 -0.02814 79 2S 0.29782 0.09472 0.13404 -0.83865 -0.15493 80 2PX 0.04767 -0.04407 -0.13448 0.05272 -0.02856 81 2PY 0.07819 -0.12648 0.01879 0.00365 -0.07620 82 2PZ -0.03643 -0.03906 0.03959 0.09843 0.10938 83 3S -1.39063 -0.55238 -0.14294 3.43782 1.23765 84 3PX -0.38134 -0.18052 -0.15775 -0.60168 0.89410 85 3PY -0.07880 0.05389 0.04785 -0.55550 -0.87516 86 3PZ 0.29470 -0.21662 -0.05681 -0.64468 -0.15562 87 4XX 0.13875 0.14456 -0.03311 0.01374 -0.04922 88 4YY -0.03671 -0.18655 0.15461 0.04063 0.04148 89 4ZZ -0.10306 0.02030 -0.10515 -0.06823 -0.03354 90 4XY 0.05286 0.23402 -0.27665 0.16858 -0.20854 91 4XZ -0.05469 -0.08034 0.15329 -0.29582 0.04809 92 4YZ -0.19038 0.04610 0.12869 0.04876 0.14052 93 8 H 1S 0.19904 0.00895 0.13506 -0.42753 0.00650 94 2S 0.29358 -0.04787 -0.04788 -0.52270 -0.09837 95 9 H 1S -0.08337 0.04058 -0.15603 0.07677 -0.22360 96 2S -0.15282 0.19419 -0.17885 0.10008 -0.29831 97 10 H 1S 0.08337 0.04058 -0.15605 -0.07671 0.22361 98 2S 0.15282 0.19417 -0.17886 -0.10003 0.29833 99 11 C 1S 0.00629 -0.00155 0.00671 0.05940 0.08398 100 2S 0.04334 0.00007 -0.17724 0.46415 0.74633 101 2PX 0.00464 -0.01015 0.00297 0.03392 -0.05443 102 2PY 0.03132 -0.02099 0.13845 0.02882 0.05326 103 2PZ -0.03676 -0.00567 0.03538 -0.07481 -0.05144 104 3S -0.26952 -0.05033 0.12239 -2.30055 -2.66943 105 3PX 0.33925 0.15268 -0.07501 0.22110 0.50487 106 3PY -0.13047 0.16308 -0.20964 0.40607 0.27081 107 3PZ 0.59757 0.08057 -0.05992 -0.00979 0.47318 108 4XX 0.12809 -0.10627 -0.10482 0.04012 0.15627 109 4YY -0.02430 0.03069 0.27076 -0.04991 -0.06400 110 4ZZ -0.10552 0.06738 -0.16064 0.03917 -0.04674 111 4XY -0.02142 -0.17374 0.07002 0.10408 0.10703 112 4XZ 0.06295 0.12158 0.06930 -0.14470 -0.25103 113 4YZ -0.18304 0.15719 -0.06512 0.05854 -0.07510 114 12 H 1S 0.17675 0.03122 0.04676 0.16595 0.38135 115 2S 0.23787 0.02894 -0.04449 0.23425 0.30266 116 13 H 1S -0.14839 -0.04003 0.04200 0.19768 0.19667 117 2S -0.12973 -0.05741 0.04023 0.04006 -0.02399 118 14 C 1S -0.00629 -0.00155 0.00669 -0.05940 -0.08398 119 2S -0.04331 0.00010 -0.17749 -0.46406 -0.74632 120 2PX -0.00467 -0.01015 0.00298 -0.03393 0.05442 121 2PY 0.03131 0.02098 -0.13844 0.02887 0.05327 122 2PZ 0.03678 -0.00567 0.03540 0.07481 0.05144 123 3S 0.26952 -0.05043 0.12343 2.30047 2.66944 124 3PX -0.33921 0.15271 -0.07515 -0.22107 -0.50484 125 3PY -0.13045 -0.16309 0.20984 0.40599 0.27081 126 3PZ -0.59757 0.08057 -0.05995 0.00982 -0.47313 127 4XX -0.12812 -0.10625 -0.10483 -0.04009 -0.15625 128 4YY 0.02435 0.03070 0.27077 0.04981 0.06399 129 4ZZ 0.10549 0.06735 -0.16065 -0.03911 0.04674 130 4XY -0.02143 0.17373 -0.06999 0.10409 0.10702 131 4XZ -0.06294 0.12160 0.06935 0.14468 0.25104 132 4YZ -0.18306 -0.15716 0.06516 0.05853 -0.07509 133 15 H 1S -0.17674 0.03124 0.04668 -0.16597 -0.38135 134 2S -0.23788 0.02895 -0.04460 -0.23423 -0.30265 135 16 H 1S 0.14838 -0.04003 0.04192 -0.19769 -0.19669 136 2S 0.12972 -0.05740 0.04022 -0.04007 0.02397 137 17 O 1S -0.00905 0.03511 0.02333 -0.02999 0.01801 138 2S 0.08616 0.45589 0.42521 -0.20170 0.23912 139 2PX 0.10478 -0.12221 0.08272 0.09663 0.03274 140 2PY 0.06528 0.05101 -0.01170 0.05404 -0.11904 141 2PZ -0.04509 -0.00214 0.01530 0.04784 -0.03373 142 3S -0.00271 -1.59965 -1.33374 1.13362 -0.86863 143 3PX -0.27395 0.49032 -0.33379 0.13477 -0.16578 144 3PY -0.00342 -0.61877 -0.22851 0.13824 0.15926 145 3PZ 0.14901 -0.17794 -0.03854 -0.31694 0.09616 146 4XX 0.02225 0.18022 0.13526 -0.07813 -0.01520 147 4YY -0.10860 0.15909 0.23807 -0.26608 0.31752 148 4ZZ 0.08785 -0.03347 -0.10244 0.14955 -0.11861 149 4XY -0.04391 0.09524 0.06587 -0.12368 0.21413 150 4XZ -0.08835 -0.04894 -0.02509 -0.02444 0.08915 151 4YZ 0.03196 0.16960 -0.06322 0.01341 -0.04333 152 18 O 1S 0.00905 0.03511 0.02334 0.02999 -0.01802 153 2S -0.08612 0.45591 0.42529 0.20153 -0.23912 154 2PX -0.10480 -0.12221 0.08268 -0.09665 -0.03272 155 2PY 0.06528 -0.05102 0.01171 0.05404 -0.11906 156 2PZ 0.04508 -0.00214 0.01528 -0.04785 0.03371 157 3S 0.00257 -1.59972 -1.33410 -1.13309 0.86871 158 3PX 0.27398 0.49030 -0.33383 -0.13469 0.16581 159 3PY -0.00337 0.61879 0.22858 0.13811 0.15927 160 3PZ -0.14901 -0.17792 -0.03843 0.31696 -0.09615 161 4XX -0.02223 0.18024 0.13531 0.07807 0.01517 162 4YY 0.10860 0.15909 0.23814 0.26599 -0.31753 163 4ZZ -0.08784 -0.03347 -0.10249 -0.14951 0.11863 164 4XY -0.04393 -0.09524 -0.06590 -0.12366 0.21415 165 4XZ 0.08835 -0.04893 -0.02509 0.02446 -0.08914 166 4YZ 0.03193 -0.16960 0.06320 0.01341 -0.04335 167 19 C 1S 0.00000 -0.05296 -0.03380 0.00001 0.00000 168 2S 0.00000 -0.57891 -0.54020 0.00010 0.00001 169 2PX 0.00001 0.06331 -0.14568 0.00002 0.00000 170 2PY 0.06279 0.00000 0.00001 0.08429 -0.07352 171 2PZ 0.00000 -0.13304 0.02387 0.00000 0.00000 172 3S 0.00004 2.89239 1.47133 -0.00033 -0.00002 173 3PX -0.00004 0.27043 0.90587 -0.00017 -0.00003 174 3PY 0.24216 0.00000 0.00002 0.07996 -0.13071 175 3PZ -0.00005 -0.56878 -0.03849 0.00001 0.00000 176 4XX 0.00000 0.01962 0.29553 -0.00005 -0.00001 177 4YY 0.00002 0.20672 -0.28607 0.00004 0.00002 178 4ZZ -0.00001 -0.20070 0.02649 0.00001 -0.00001 179 4XY -0.03424 -0.00001 -0.00001 -0.08725 0.02869 180 4XZ 0.00001 0.04934 -0.27295 0.00005 0.00002 181 4YZ -0.11081 -0.00001 -0.00002 -0.12906 0.05829 182 20 H 1S -0.00002 -0.34164 -0.10863 0.00002 0.00000 183 2S -0.00003 -0.32351 0.18915 -0.00003 -0.00001 184 21 H 1S 0.00001 -0.04830 -0.23590 0.00004 0.00001 185 2S 0.00002 -0.22938 -0.18412 0.00005 0.00000 186 22 H 1S 0.26442 -0.28794 0.01517 0.00896 0.14492 187 2S 0.40442 -0.09021 0.07203 0.03295 0.24280 188 23 H 1S -0.26441 -0.28790 0.01516 -0.00894 -0.14495 189 2S -0.40443 -0.09014 0.07199 -0.03296 -0.24284 136 137 138 139 140 V V V V V Eigenvalues -- 1.87803 1.92831 1.95744 1.95929 1.99932 1 1 C 1S -0.00387 -0.00709 -0.00388 -0.00038 0.01281 2 2S -0.24222 -0.21431 0.12777 -0.18970 0.03924 3 2PX 0.00895 -0.04376 -0.01182 -0.01172 0.00263 4 2PY -0.00461 -0.02490 0.06394 0.00477 -0.16137 5 2PZ 0.11959 0.07228 -0.04154 0.09630 -0.00443 6 3S -0.00851 0.04275 -0.06130 0.54629 -0.68127 7 3PX 0.00591 0.09282 0.01628 0.02453 -0.05258 8 3PY 0.22568 0.09579 -0.14399 0.46883 0.19525 9 3PZ -0.34700 -0.22790 0.11658 -0.18770 0.80941 10 4XX -0.03318 -0.15303 -0.07425 -0.04423 -0.07323 11 4YY -0.04830 0.04005 -0.10095 0.01621 -0.04872 12 4ZZ 0.09890 0.09046 0.16162 0.04892 0.12766 13 4XY -0.09533 0.07375 0.00664 -0.13330 0.03275 14 4XZ 0.02762 -0.00785 -0.02467 0.06136 -0.04084 15 4YZ 0.10587 0.17853 0.01556 -0.00257 -0.14135 16 2 C 1S -0.01525 0.01358 0.02085 -0.04250 -0.04298 17 2S -0.22217 -0.27494 -0.11083 -0.40575 -0.72522 18 2PX -0.08110 0.10884 0.06669 0.27145 -0.04450 19 2PY -0.02183 -0.11434 -0.03105 -0.02605 -0.15204 20 2PZ -0.11928 -0.08286 -0.04995 -0.05476 0.03405 21 3S 0.74702 0.16161 -0.24049 1.46538 2.15048 22 3PX -0.00053 -0.22147 0.01642 -0.15068 0.23608 23 3PY 0.00643 0.32780 -0.08748 -0.06239 -0.02364 24 3PZ -0.04417 0.03298 0.33923 -0.26765 0.08846 25 4XX -0.13875 -0.14005 0.21707 -0.20113 -0.14624 26 4YY -0.01146 -0.02669 -0.01445 0.09128 0.42383 27 4ZZ 0.14706 0.20925 -0.16915 0.11099 -0.19311 28 4XY -0.00590 0.00356 -0.00121 -0.14876 0.11178 29 4XZ -0.14149 0.17447 0.01788 0.27439 -0.04160 30 4YZ -0.03291 -0.06822 0.23294 0.00534 0.12840 31 3 C 1S -0.01525 0.01358 0.02073 0.04256 0.04298 32 2S -0.22211 -0.27491 -0.11200 0.40544 0.72526 33 2PX -0.08110 0.10885 0.06747 -0.27124 0.04449 34 2PY 0.02182 0.11433 0.03112 -0.02597 -0.15206 35 2PZ -0.11927 -0.08286 -0.05010 0.05461 -0.03405 36 3S 0.74679 0.16154 -0.23627 -1.46610 -2.15045 37 3PX -0.00047 -0.22151 0.01599 0.15069 -0.23608 38 3PY -0.00619 -0.32775 0.08761 -0.06213 -0.02360 39 3PZ -0.04430 0.03296 0.33848 0.26865 -0.08845 40 4XX -0.13873 -0.14006 0.21648 0.20175 0.14623 41 4YY -0.01146 -0.02670 -0.01418 -0.09132 -0.42383 42 4ZZ 0.14705 0.20927 -0.16884 -0.11148 0.19311 43 4XY 0.00588 -0.00356 0.00164 -0.14874 0.11179 44 4XZ -0.14151 0.17448 0.01867 -0.27433 0.04160 45 4YZ 0.03294 0.06821 -0.23296 0.00467 0.12837 46 4 C 1S -0.00387 -0.00710 -0.00388 0.00037 -0.01281 47 2S -0.24221 -0.21432 0.12724 0.19007 -0.03923 48 2PX 0.00896 -0.04377 -0.01186 0.01168 -0.00262 49 2PY 0.00459 0.02489 -0.06396 0.00460 -0.16138 50 2PZ 0.11956 0.07229 -0.04126 -0.09642 0.00442 51 3S -0.00816 0.04284 -0.05981 -0.54649 0.68126 52 3PX 0.00591 0.09284 0.01635 -0.02448 0.05256 53 3PY -0.22577 -0.09581 0.14268 0.46922 0.19528 54 3PZ -0.34721 -0.22797 0.11609 0.18806 -0.80939 55 4XX -0.03317 -0.15303 -0.07439 0.04402 0.07325 56 4YY -0.04828 0.04007 -0.10091 -0.01649 0.04872 57 4ZZ 0.09886 0.09045 0.16177 -0.04846 -0.12768 58 4XY 0.09532 -0.07374 -0.00625 -0.13333 0.03275 59 4XZ 0.02765 -0.00785 -0.02450 -0.06144 0.04085 60 4YZ -0.10588 -0.17854 -0.01557 -0.00262 -0.14131 61 5 C 1S -0.00023 0.00767 -0.01172 -0.02511 0.00549 62 2S 0.50244 0.11155 0.19043 -0.67245 0.12401 63 2PX 0.11926 -0.16505 0.04699 -0.17034 0.10099 64 2PY 0.24880 0.03917 0.12576 0.03041 -0.08639 65 2PZ 0.08441 0.04286 -0.00002 -0.07472 -0.06175 66 3S -0.61434 -0.16029 0.21765 1.86496 -0.52169 67 3PX -0.30573 0.06845 0.13843 -0.02297 -0.38170 68 3PY -0.27903 -0.09434 -0.30334 1.07545 0.46380 69 3PZ -0.36363 -0.11999 0.07903 -0.13497 0.73973 70 4XX 0.25988 0.03177 0.00948 0.07655 0.03854 71 4YY -0.34084 -0.01425 -0.23249 -0.01713 0.00188 72 4ZZ 0.00263 -0.01885 0.17313 -0.02037 -0.03911 73 4XY 0.23349 0.00236 0.06964 0.05646 0.05753 74 4XZ -0.23259 0.14377 0.13254 0.04258 -0.00452 75 4YZ -0.06362 -0.14812 -0.04078 -0.03824 0.24937 76 6 H 1S 0.01766 0.07873 -0.07662 -0.09264 0.16721 77 2S -0.10204 -0.06511 0.00487 -0.08786 0.42407 78 7 C 1S -0.00023 0.00768 -0.01179 0.02508 -0.00549 79 2S 0.50244 0.11156 0.18848 0.67298 -0.12401 80 2PX 0.11925 -0.16506 0.04650 0.17046 -0.10099 81 2PY -0.24881 -0.03918 -0.12584 0.03006 -0.08639 82 2PZ 0.08443 0.04286 -0.00024 0.07472 0.06175 83 3S -0.61421 -0.16028 0.22307 -1.86431 0.52172 84 3PX -0.30554 0.06851 0.13839 0.02338 0.38170 85 3PY 0.27892 0.09430 0.30024 1.07630 0.46382 86 3PZ -0.36369 -0.12002 0.07865 0.13527 -0.73976 87 4XX 0.25988 0.03177 0.00969 -0.07652 -0.03855 88 4YY -0.34084 -0.01426 -0.23255 0.01649 -0.00190 89 4ZZ 0.00262 -0.01884 0.17308 0.02086 0.03914 90 4XY -0.23350 -0.00237 -0.06981 0.05624 0.05753 91 4XZ -0.23257 0.14378 0.13266 -0.04218 0.00451 92 4YZ 0.06363 0.14814 0.04086 -0.03812 0.24933 93 8 H 1S 0.01767 0.07874 -0.07689 0.09243 -0.16725 94 2S -0.10207 -0.06512 0.00460 0.08789 -0.42409 95 9 H 1S -0.07654 0.08244 0.03656 0.23927 0.54518 96 2S -0.08483 0.06014 -0.12627 0.09169 0.06959 97 10 H 1S -0.07651 0.08244 0.03724 -0.23916 -0.54520 98 2S -0.08478 0.06016 -0.12601 -0.09206 -0.06960 99 11 C 1S 0.00977 -0.01755 -0.01631 -0.03115 0.00390 100 2S 0.06801 0.39126 -0.02167 -0.80491 0.13214 101 2PX 0.00863 -0.05155 0.01880 0.16923 -0.07368 102 2PY 0.02824 -0.17574 -0.06851 -0.08952 -0.05719 103 2PZ 0.01955 0.05664 -0.04152 -0.03354 -0.00216 104 3S -0.37505 -0.07637 0.30815 2.25736 -0.04383 105 3PX -0.01931 0.19708 -0.21847 -0.80097 0.14924 106 3PY -0.14264 0.41128 0.09616 -0.28415 0.65114 107 3PZ -0.15985 -0.14466 -0.17144 -0.08017 0.31681 108 4XX -0.12253 0.01426 0.14257 0.18958 -0.06261 109 4YY 0.09517 -0.34415 -0.22382 -0.01108 -0.00597 110 4ZZ 0.00682 0.30584 0.06714 -0.13771 0.05274 111 4XY -0.00323 -0.03439 -0.00029 -0.21378 -0.19939 112 4XZ -0.11047 0.20002 -0.04840 -0.15690 0.10216 113 4YZ 0.05162 0.07001 -0.29972 0.07654 0.07434 114 12 H 1S 0.02020 -0.17946 -0.24149 -0.08379 0.03761 115 2S 0.00176 -0.03289 -0.05471 -0.26039 -0.01367 116 13 H 1S 0.14026 -0.19683 0.06154 0.02571 -0.07255 117 2S 0.09353 0.02445 0.05250 -0.01606 -0.19830 118 14 C 1S 0.00976 -0.01755 -0.01640 0.03111 -0.00390 119 2S 0.06790 0.39123 -0.02400 0.80485 -0.13213 120 2PX 0.00864 -0.05153 0.01929 -0.16918 0.07367 121 2PY -0.02824 0.17574 0.06877 -0.08933 -0.05719 122 2PZ 0.01956 0.05665 -0.04161 0.03342 0.00215 123 3S -0.37471 -0.07636 0.31471 -2.25641 0.04383 124 3PX -0.01937 0.19706 -0.22080 0.80034 -0.14924 125 3PY 0.14269 -0.41126 -0.09530 -0.28444 0.65116 126 3PZ -0.15994 -0.14470 -0.17172 0.07965 -0.31676 127 4XX -0.12256 0.01427 0.14311 -0.18917 0.06261 128 4YY 0.09519 -0.34414 -0.22388 0.01042 0.00595 129 4ZZ 0.00682 0.30583 0.06677 0.13792 -0.05273 130 4XY 0.00324 0.03438 0.00090 -0.21380 -0.19940 131 4XZ -0.11042 0.20001 -0.04886 0.15677 -0.10217 132 4YZ -0.05163 -0.07006 0.29947 0.07741 0.07435 133 15 H 1S 0.02013 -0.17947 -0.24174 0.08308 -0.03762 134 2S 0.00172 -0.03289 -0.05547 0.26022 0.01368 135 16 H 1S 0.14023 -0.19682 0.06161 -0.02555 0.07254 136 2S 0.09354 0.02446 0.05247 0.01622 0.19830 137 17 O 1S 0.02118 0.00879 0.01396 0.01086 -0.00081 138 2S -0.12015 0.22666 0.23873 0.21940 0.10314 139 2PX -0.20247 0.05150 0.00799 -0.01052 -0.05545 140 2PY -0.06150 0.05236 -0.03958 0.07983 0.05649 141 2PZ 0.07056 0.05680 -0.01721 0.01268 0.10098 142 3S -0.06888 -0.53380 -0.85874 -0.59631 -0.25413 143 3PX 0.17507 -0.14724 0.07092 -0.09410 0.07147 144 3PY 0.01856 -0.17031 -0.16311 -0.30346 -0.11583 145 3PZ -0.02815 -0.14535 -0.02050 0.01028 -0.23294 146 4XX 0.13924 0.09622 -0.11895 0.18426 -0.08697 147 4YY -0.00444 0.09394 0.13400 -0.04585 0.05266 148 4ZZ -0.13092 -0.05429 0.10508 -0.02807 0.09081 149 4XY 0.09031 -0.06511 0.19074 0.00744 0.08436 150 4XZ -0.02753 0.10170 -0.24896 -0.04062 -0.08010 151 4YZ -0.06829 -0.11035 0.03320 0.19568 -0.14714 152 18 O 1S 0.02118 0.00879 0.01399 -0.01082 0.00081 153 2S -0.12021 0.22665 0.23935 -0.21869 -0.10313 154 2PX -0.20248 0.05150 0.00796 0.01056 0.05545 155 2PY 0.06149 -0.05237 0.03934 0.07994 0.05649 156 2PZ 0.07056 0.05681 -0.01717 -0.01272 -0.10099 157 3S -0.06866 -0.53374 -0.86042 0.59378 0.25413 158 3PX 0.17511 -0.14723 0.07065 0.09427 -0.07145 159 3PY -0.01854 0.17032 0.16398 -0.30298 -0.11584 160 3PZ -0.02816 -0.14536 -0.02047 -0.01035 0.23298 161 4XX 0.13923 0.09622 -0.11841 -0.18459 0.08696 162 4YY -0.00450 0.09392 0.13384 0.04625 -0.05266 163 4ZZ -0.13090 -0.05429 0.10501 0.02837 -0.09079 164 4XY -0.09027 0.06512 -0.19076 0.00689 0.08434 165 4XZ -0.02754 0.10170 -0.24910 0.03990 0.08013 166 4YZ 0.06829 0.11034 -0.03377 0.19558 -0.14716 167 19 C 1S -0.01669 -0.02004 -0.02850 -0.00004 0.00000 168 2S -0.03316 -0.07715 -0.40483 -0.00060 0.00001 169 2PX 0.02502 0.04922 -0.05895 -0.00009 0.00000 170 2PY -0.00001 0.00000 0.00005 -0.03465 -0.14947 171 2PZ -0.00987 0.01726 -0.03488 -0.00005 -0.00001 172 3S 0.32932 0.67275 1.29457 0.00188 -0.00001 173 3PX 0.20882 0.43725 0.25359 0.00040 -0.00004 174 3PY -0.00001 0.00000 0.00009 -0.06587 -0.02901 175 3PZ 0.04291 0.18083 -0.56757 -0.00080 -0.00001 176 4XX 0.02864 0.02464 0.12670 0.00019 0.00001 177 4YY -0.07217 -0.19068 0.04913 0.00007 -0.00001 178 4ZZ 0.05062 0.16585 -0.15125 -0.00022 0.00000 179 4XY 0.00000 0.00001 0.00000 -0.00166 0.18416 180 4XZ -0.08694 -0.07917 -0.16879 -0.00025 0.00002 181 4YZ 0.00000 0.00000 -0.00005 0.03147 -0.11554 182 20 H 1S 0.01722 0.04857 -0.19533 -0.00028 -0.00002 183 2S 0.05781 0.07560 -0.11080 -0.00014 -0.00001 184 21 H 1S -0.12073 -0.31319 0.11129 0.00016 0.00001 185 2S -0.03177 -0.07347 0.00879 0.00000 0.00001 186 22 H 1S 0.11719 0.09783 -0.07364 -0.02316 0.17960 187 2S 0.18420 0.09496 -0.07790 -0.12903 0.09163 188 23 H 1S 0.11716 0.09782 -0.07370 0.02295 -0.17961 189 2S 0.18415 0.09494 -0.07826 0.12881 -0.09163 141 142 143 144 145 V V V V V Eigenvalues -- 2.01307 2.02660 2.04321 2.04576 2.05992 1 1 C 1S 0.00106 0.01035 0.02490 -0.02086 -0.01660 2 2S 0.09432 -0.01495 0.07407 -0.22697 -0.88877 3 2PX -0.00201 -0.01404 0.02767 0.02946 -0.02523 4 2PY -0.04114 0.03961 0.14823 -0.08905 -0.01327 5 2PZ -0.03663 -0.04818 0.00357 0.02115 0.31480 6 3S -0.09374 -0.07911 -0.45391 0.20497 3.22808 7 3PX 0.02069 0.03772 -0.08425 -0.03937 0.10985 8 3PY 0.18510 -0.22227 -0.07703 0.17230 1.67726 9 3PZ 0.21657 0.06569 0.10916 -0.17403 -1.77347 10 4XX -0.06293 -0.02405 0.39230 -0.16685 -0.04623 11 4YY 0.00072 0.02455 -0.26025 0.12613 -0.06507 12 4ZZ 0.05462 0.02855 0.01536 -0.03236 0.18349 13 4XY 0.01811 -0.02918 -0.02661 -0.07792 -0.01060 14 4XZ 0.03067 -0.05081 0.12805 0.00217 -0.06250 15 4YZ -0.04192 0.33053 0.14646 0.04150 0.05582 16 2 C 1S 0.00072 0.04254 -0.01734 0.01707 0.02126 17 2S -0.13049 -0.52346 -0.38908 0.00550 0.29316 18 2PX 0.00242 0.00872 -0.00564 -0.03796 0.04895 19 2PY -0.03081 -0.21051 -0.06790 -0.03491 0.04881 20 2PZ 0.01045 -0.00306 -0.01190 -0.04305 -0.31573 21 3S 0.27528 0.03641 1.19606 -0.38433 -1.69469 22 3PX -0.16256 0.05605 -0.08971 -0.05624 0.23654 23 3PY -0.30536 0.66131 0.48046 0.08090 -0.78612 24 3PZ 0.12954 -0.03936 -0.02481 0.21258 0.73239 25 4XX -0.05678 0.21061 0.01115 0.00231 -0.06615 26 4YY 0.16550 -0.12682 -0.01240 0.01222 -0.14006 27 4ZZ -0.06492 0.05000 0.05186 0.00841 0.16772 28 4XY 0.04395 0.03023 -0.04051 -0.09636 0.09412 29 4XZ -0.00894 -0.04202 0.02762 -0.15598 -0.08967 30 4YZ 0.00428 0.01904 -0.02264 -0.03733 0.36777 31 3 C 1S -0.00071 0.04255 -0.01735 0.01706 -0.02125 32 2S 0.13045 -0.52337 -0.38918 0.00541 -0.29310 33 2PX -0.00241 0.00872 -0.00565 -0.03797 -0.04894 34 2PY -0.03079 0.21050 0.06792 0.03493 0.04879 35 2PZ -0.01045 -0.00309 -0.01179 -0.04298 0.31574 36 3S -0.27534 0.03606 1.19659 -0.38394 1.69433 37 3PX 0.16258 0.05604 -0.08976 -0.05622 -0.23649 38 3PY -0.30540 -0.66117 -0.48068 -0.08113 -0.78599 39 3PZ -0.12956 -0.03929 -0.02508 0.21244 -0.73247 40 4XX 0.05680 0.21061 0.01117 0.00233 0.06617 41 4YY -0.16552 -0.12685 -0.01234 0.01224 0.14001 42 4ZZ 0.06492 0.05003 0.05179 0.00838 -0.16769 43 4XY 0.04393 -0.03025 0.04055 0.09637 0.09409 44 4XZ 0.00894 -0.04203 0.02765 -0.15597 0.08970 45 4YZ 0.00426 -0.01909 0.02275 0.03738 0.36778 46 4 C 1S -0.00105 0.01035 0.02490 -0.02085 0.01659 47 2S -0.09432 -0.01503 0.07433 -0.22680 0.88874 48 2PX 0.00201 -0.01405 0.02769 0.02946 0.02521 49 2PY -0.04114 -0.03962 -0.14822 0.08906 -0.01320 50 2PZ 0.03663 -0.04815 0.00346 0.02110 -0.31480 51 3S 0.09375 -0.07875 -0.45486 0.20423 -3.22792 52 3PX -0.02067 0.03775 -0.08429 -0.03940 -0.10984 53 3PY 0.18515 0.22209 0.07753 -0.17191 1.67717 54 3PZ -0.21655 0.06549 0.10970 -0.17364 1.77352 55 4XX 0.06291 -0.02407 0.39233 -0.16684 0.04610 56 4YY -0.00070 0.02457 -0.26022 0.12614 0.06516 57 4ZZ -0.05462 0.02854 0.01528 -0.03239 -0.18349 58 4XY 0.01811 0.02919 0.02661 0.07791 -0.01062 59 4XZ -0.03069 -0.05080 0.12806 0.00219 0.06246 60 4YZ -0.04195 -0.33054 -0.14644 -0.04147 0.05584 61 5 C 1S -0.01953 0.01230 0.01390 -0.02021 -0.01882 62 2S 0.07861 -0.05211 0.15263 0.31404 0.27991 63 2PX -0.06005 -0.05613 -0.07068 -0.14009 0.13466 64 2PY -0.01303 -0.00621 0.01283 0.07442 0.06697 65 2PZ 0.07291 -0.01640 0.05203 0.12473 0.13607 66 3S 0.49675 -0.16324 -0.63443 0.44652 0.35868 67 3PX -0.19793 0.05465 -0.11437 0.07749 0.87570 68 3PY 0.22480 -0.08050 0.03585 -0.47247 -0.07030 69 3PZ -0.15218 0.20936 -0.39232 -0.59101 -0.21890 70 4XX -0.04721 0.03444 0.06793 -0.13821 -0.09353 71 4YY 0.10476 0.04973 0.11775 -0.12078 0.11236 72 4ZZ -0.05129 -0.03834 -0.20661 0.24058 -0.11190 73 4XY 0.08631 -0.19503 0.02956 -0.08145 -0.00714 74 4XZ 0.10364 0.08694 0.05803 0.08025 -0.03680 75 4YZ 0.07071 -0.25796 -0.01879 0.27069 0.05435 76 6 H 1S -0.06684 0.18000 0.11749 -0.44835 -0.04906 77 2S -0.04372 0.08261 -0.12612 -0.28844 -0.06210 78 7 C 1S 0.01953 0.01230 0.01391 -0.02021 0.01882 79 2S -0.07865 -0.05205 0.15252 0.31399 -0.28002 80 2PX 0.06006 -0.05612 -0.07071 -0.14011 -0.13463 81 2PY -0.01302 0.00620 -0.01281 -0.07441 0.06699 82 2PZ -0.07292 -0.01637 0.05197 0.12468 -0.13611 83 3S -0.49676 -0.16315 -0.63456 0.44636 -0.35860 84 3PX 0.19794 0.05473 -0.11462 0.07735 -0.87566 85 3PY 0.22477 0.08051 -0.03588 0.47249 -0.07037 86 3PZ 0.15230 0.20929 -0.39218 -0.59082 0.21914 87 4XX 0.04722 0.03442 0.06797 -0.13818 0.09353 88 4YY -0.10476 0.04975 0.11770 -0.12078 -0.11236 89 4ZZ 0.05129 -0.03834 -0.20658 0.24057 0.11193 90 4XY 0.08634 0.19500 -0.02956 0.08146 -0.00712 91 4XZ -0.10365 0.08695 0.05805 0.08025 0.03680 92 4YZ 0.07076 0.25797 0.01882 -0.27069 0.05442 93 8 H 1S 0.06689 0.17998 0.11753 -0.44830 0.04913 94 2S 0.04376 0.08257 -0.12607 -0.28838 0.06220 95 9 H 1S 0.21786 0.26465 -0.01335 0.06177 -0.09598 96 2S 0.07622 0.21878 0.08120 0.03384 0.15793 97 10 H 1S -0.21783 0.26462 -0.01330 0.06178 0.09601 98 2S -0.07620 0.21881 0.08116 0.03379 -0.15793 99 11 C 1S 0.01134 0.02240 0.00545 0.00666 -0.02809 100 2S 0.17748 -0.21688 0.10410 -0.09878 -0.53828 101 2PX -0.01306 0.06949 0.02927 0.00669 0.11886 102 2PY -0.01504 0.04442 -0.02196 0.00697 0.00394 103 2PZ 0.00487 -0.02090 -0.01695 -0.00482 -0.08890 104 3S -0.70016 -0.13812 -0.42346 0.18860 0.99243 105 3PX 0.18536 -0.08720 0.16544 -0.13345 0.07722 106 3PY 0.27395 -0.01384 0.00727 0.04441 -0.49703 107 3PZ -0.06522 0.02669 0.00721 -0.01375 0.56430 108 4XX -0.02735 0.07526 -0.01108 -0.00215 -0.05066 109 4YY -0.00363 0.21673 -0.01382 0.05626 -0.00792 110 4ZZ 0.01104 -0.24164 0.01586 -0.02161 0.09375 111 4XY -0.07804 -0.24197 -0.03032 -0.05930 0.10021 112 4XZ 0.06049 -0.15580 0.08246 -0.17411 -0.08702 113 4YZ 0.01248 0.12140 0.06976 0.01782 0.17910 114 12 H 1S 0.03695 0.20673 0.04560 0.01580 0.01301 115 2S -0.00612 -0.02060 0.07659 -0.05544 0.14753 116 13 H 1S 0.02694 0.16573 -0.04406 0.10597 -0.17962 117 2S -0.01832 0.00878 0.02963 0.00095 -0.08501 118 14 C 1S -0.01134 0.02239 0.00545 0.00667 0.02809 119 2S -0.17751 -0.21690 0.10426 -0.09867 0.53824 120 2PX 0.01306 0.06951 0.02924 0.00665 -0.11887 121 2PY -0.01505 -0.04443 0.02196 -0.00697 0.00392 122 2PZ -0.00488 -0.02092 -0.01693 -0.00481 0.08891 123 3S 0.70017 -0.13819 -0.42376 0.18847 -0.99233 124 3PX -0.18538 -0.08715 0.16541 -0.13346 -0.07727 125 3PY 0.27395 0.01389 -0.00745 -0.04451 -0.49700 126 3PZ 0.06524 0.02673 0.00705 -0.01381 -0.56435 127 4XX 0.02736 0.07525 -0.01107 -0.00214 0.05066 128 4YY 0.00365 0.21675 -0.01381 0.05627 0.00792 129 4ZZ -0.01107 -0.24164 0.01583 -0.02163 -0.09375 130 4XY -0.07801 0.24195 0.03035 0.05933 0.10022 131 4XZ -0.06051 -0.15579 0.08249 -0.17408 0.08701 132 4YZ 0.01246 -0.12138 -0.06971 -0.01778 0.17913 133 15 H 1S -0.03693 0.20674 0.04560 0.01580 -0.01302 134 2S 0.00611 -0.02057 0.07655 -0.05546 -0.14756 135 16 H 1S -0.02692 0.16572 -0.04400 0.10599 0.17964 136 2S 0.01832 0.00878 0.02964 0.00095 0.08501 137 17 O 1S 0.02504 0.00006 -0.00536 -0.00189 -0.01153 138 2S -0.13272 0.13146 0.01113 0.46504 -0.14807 139 2PX 0.20532 0.05532 -0.11758 0.04651 0.04345 140 2PY -0.26793 0.01663 0.03667 0.10248 0.02015 141 2PZ -0.15659 0.03583 -0.07016 -0.04473 0.03761 142 3S -0.19669 -0.35696 0.11650 -0.84022 0.64793 143 3PX -0.33380 -0.02917 0.33423 -0.04045 0.09263 144 3PY 0.21657 -0.13544 -0.02132 -0.17506 0.02907 145 3PZ 0.24485 -0.20127 0.27837 0.18185 -0.12785 146 4XX -0.08759 -0.06071 -0.06264 -0.05231 -0.10080 147 4YY 0.21130 0.09789 -0.06408 0.10256 -0.09685 148 4ZZ -0.12080 -0.01492 0.12264 0.12714 0.10995 149 4XY -0.13026 -0.04326 0.22433 0.11492 -0.10067 150 4XZ -0.01893 -0.10207 0.14749 0.23360 -0.21633 151 4YZ 0.12114 -0.06262 0.23523 0.00942 -0.01598 152 18 O 1S -0.02504 0.00006 -0.00536 -0.00189 0.01154 153 2S 0.13270 0.13141 0.01119 0.46507 0.14801 154 2PX -0.20531 0.05536 -0.11761 0.04649 -0.04341 155 2PY -0.26793 -0.01659 -0.03668 -0.10249 0.02019 156 2PZ 0.15660 0.03581 -0.07015 -0.04471 -0.03759 157 3S 0.19672 -0.35688 0.11628 -0.84033 -0.64791 158 3PX 0.33378 -0.02920 0.33423 -0.04046 -0.09274 159 3PY 0.21657 0.13541 0.02135 0.17507 0.02906 160 3PZ -0.24490 -0.20123 0.27838 0.18182 0.12770 161 4XX 0.08759 -0.06072 -0.06260 -0.05229 0.10080 162 4YY -0.21130 0.09789 -0.06406 0.10256 0.09686 163 4ZZ 0.12079 -0.01493 0.12261 0.12714 -0.10999 164 4XY -0.13023 0.04330 -0.22438 -0.11495 -0.10058 165 4XZ 0.01889 -0.10210 0.14755 0.23363 0.21622 166 4YZ 0.12116 0.06259 -0.23522 -0.00939 -0.01591 167 19 C 1S 0.00000 -0.01052 -0.01294 -0.03856 0.00000 168 2S 0.00000 -0.16574 -0.01882 -0.02926 -0.00003 169 2PX 0.00000 -0.00913 -0.05126 0.09563 -0.00001 170 2PY 0.28863 -0.00003 0.00003 0.00002 0.09009 171 2PZ 0.00000 0.00833 -0.10199 -0.06808 0.00002 172 3S -0.00002 0.62311 0.26552 0.96742 -0.00004 173 3PX 0.00002 0.30884 -0.54019 -0.02888 0.00012 174 3PY -0.22622 0.00001 0.00000 -0.00001 0.05037 175 3PZ 0.00002 0.02249 -0.55843 -0.10321 0.00006 176 4XX -0.00002 -0.08976 0.45673 0.10115 -0.00008 177 4YY 0.00003 0.11279 -0.22911 -0.38265 0.00009 178 4ZZ -0.00001 -0.02662 -0.20208 0.29453 -0.00001 179 4XY -0.57607 0.00004 -0.00001 -0.00002 0.01650 180 4XZ -0.00001 -0.00148 0.14235 0.14865 -0.00006 181 4YZ 0.43852 -0.00004 0.00003 0.00003 0.07775 182 20 H 1S 0.00003 0.05146 -0.54447 -0.26838 0.00011 183 2S 0.00001 0.01947 -0.17375 -0.11687 0.00003 184 21 H 1S 0.00000 -0.10731 0.28735 -0.30141 0.00000 185 2S 0.00000 -0.05125 0.12695 -0.03732 -0.00002 186 22 H 1S 0.04926 0.16764 0.18457 0.03599 -0.13676 187 2S -0.00146 -0.10657 -0.02985 0.04112 -0.60896 188 23 H 1S -0.04925 0.16763 0.18462 0.03603 0.13672 189 2S 0.00145 -0.10664 -0.02966 0.04126 0.60896 146 147 148 149 150 V V V V V Eigenvalues -- 2.11050 2.11796 2.13719 2.21859 2.22234 1 1 C 1S 0.00042 -0.00822 0.02806 0.03443 0.03307 2 2S -0.04918 -0.09862 0.50527 0.53983 0.40643 3 2PX -0.02929 -0.03687 -0.03157 0.00120 -0.04459 4 2PY -0.03610 0.07929 0.17356 -0.03244 0.13510 5 2PZ -0.05141 0.03779 -0.08953 -0.06083 -0.03829 6 3S -0.09171 0.75025 -0.56702 -3.55275 -1.34059 7 3PX -0.02421 0.14101 0.03230 -0.32964 0.05840 8 3PY 0.04669 0.12675 -0.28900 -2.07973 0.00513 9 3PZ 0.17942 -0.49632 0.43391 1.63602 0.64222 10 4XX 0.06587 -0.02392 0.22942 -0.20925 0.38724 11 4YY 0.13430 0.03887 -0.24027 -0.05236 -0.13741 12 4ZZ -0.23957 -0.01072 0.05659 0.16715 -0.23202 13 4XY 0.06525 -0.03108 0.03682 -0.17539 -0.04627 14 4XZ 0.13166 0.05825 0.00218 0.19032 0.04809 15 4YZ 0.07452 0.08922 -0.03790 0.09123 0.14210 16 2 C 1S -0.01531 -0.00302 -0.01016 0.01147 -0.06368 17 2S -0.03510 0.10827 -0.04530 -0.64188 -0.59524 18 2PX -0.02665 -0.10871 -0.00121 0.07293 -0.00548 19 2PY 0.00312 0.05790 0.02052 -0.21841 -0.03926 20 2PZ 0.01696 -0.05521 0.04156 0.23653 -0.05044 21 3S 0.42286 -0.17605 0.37331 0.67841 2.57129 22 3PX 0.24449 0.03511 0.02839 0.63996 -0.35733 23 3PY 0.27648 -0.25485 -0.01483 1.40429 1.03470 24 3PZ 0.02899 -0.36006 0.13649 -0.28924 0.30996 25 4XX 0.03964 -0.02739 0.09300 0.13920 0.08104 26 4YY -0.00943 -0.13407 0.02688 -0.18172 0.07688 27 4ZZ -0.03019 0.12487 -0.13387 0.16608 -0.09766 28 4XY 0.15183 0.15245 0.08954 0.23741 -0.08445 29 4XZ 0.15926 0.07823 0.06303 0.12310 -0.00508 30 4YZ 0.04291 -0.00115 0.13318 0.04116 0.02544 31 3 C 1S -0.01531 0.00303 -0.01016 -0.01144 -0.06368 32 2S -0.03511 -0.10825 -0.04531 0.64207 -0.59503 33 2PX -0.02664 0.10872 -0.00121 -0.07292 -0.00550 34 2PY -0.00311 0.05790 -0.02052 -0.21841 0.03920 35 2PZ 0.01696 0.05521 0.04159 -0.23653 -0.05051 36 3S 0.42286 0.17586 0.37345 -0.67928 2.57103 37 3PX 0.24448 -0.03512 0.02833 -0.63988 -0.35759 38 3PY -0.27648 -0.25481 0.01479 1.40463 -1.03424 39 3PZ 0.02903 0.36001 0.13649 0.28920 0.31005 40 4XX 0.03964 0.02738 0.09301 -0.13922 0.08101 41 4YY -0.00941 0.13406 0.02693 0.18169 0.07694 42 4ZZ -0.03021 -0.12485 -0.13391 -0.16604 -0.09772 43 4XY -0.15181 0.15246 -0.08952 0.23739 0.08455 44 4XZ 0.15925 -0.07824 0.06302 -0.12309 -0.00512 45 4YZ -0.04292 -0.00111 -0.13313 0.04119 -0.02541 46 4 C 1S 0.00042 0.00822 0.02806 -0.03444 0.03305 47 2S -0.04920 0.09855 0.50537 -0.53997 0.40630 48 2PX -0.02929 0.03688 -0.03156 -0.00118 -0.04459 49 2PY 0.03612 0.07931 -0.17355 -0.03239 -0.13510 50 2PZ -0.05141 -0.03777 -0.08957 0.06085 -0.03829 51 3S -0.09167 -0.75012 -0.56734 3.55321 -1.33951 52 3PX -0.02423 -0.14102 0.03229 0.32966 0.05852 53 3PY -0.04675 0.12671 0.28911 -2.07965 -0.00582 54 3PZ 0.17940 0.49624 0.43413 -1.63635 0.64176 55 4XX 0.06588 0.02386 0.22942 0.20911 0.38728 56 4YY 0.13430 -0.03885 -0.24027 0.05240 -0.13738 57 4ZZ -0.23958 0.01076 0.05658 -0.16706 -0.23208 58 4XY -0.06527 -0.03107 -0.03682 -0.17539 0.04622 59 4XZ 0.13164 -0.05826 0.00217 -0.19036 0.04802 60 4YZ -0.07448 0.08923 0.03791 0.09128 -0.14206 61 5 C 1S 0.00990 0.03605 -0.01736 -0.03804 0.02489 62 2S -0.17001 0.42337 -0.26626 -0.59758 0.54399 63 2PX -0.01817 0.13057 0.05643 -0.08571 -0.16517 64 2PY -0.02815 0.01807 -0.06158 0.09786 0.12452 65 2PZ -0.04649 -0.04848 -0.07575 -0.19750 0.01016 66 3S 0.03725 -1.47530 0.35884 1.60445 -1.23666 67 3PX -0.16909 -0.54985 -0.18736 -0.47527 -0.06657 68 3PY 0.07469 0.03599 0.19532 0.28926 -0.22072 69 3PZ 0.09039 0.60444 0.33357 2.02506 -0.77312 70 4XX 0.07658 0.16015 0.10527 0.08890 -0.19291 71 4YY 0.04114 -0.01513 -0.06940 0.05009 -0.06443 72 4ZZ -0.04178 -0.19401 -0.05362 -0.09045 0.21231 73 4XY 0.00977 0.07234 0.00054 -0.06949 -0.04834 74 4XZ -0.02553 -0.06712 -0.04667 0.15746 -0.16761 75 4YZ 0.01482 0.21380 0.06841 -0.08251 0.15680 76 6 H 1S 0.07061 0.34020 0.02478 0.33411 -0.25231 77 2S -0.00986 0.32744 0.11931 0.53949 -0.08672 78 7 C 1S 0.00989 -0.03605 -0.01736 0.03803 0.02490 79 2S -0.17006 -0.42334 -0.26629 0.59741 0.54415 80 2PX -0.01818 -0.13058 0.05642 0.08575 -0.16516 81 2PY 0.02815 0.01806 0.06160 0.09789 -0.12448 82 2PZ -0.04648 0.04849 -0.07575 0.19750 0.01023 83 3S 0.03745 1.47533 0.35883 -1.60404 -1.23709 84 3PX -0.16903 0.54989 -0.18738 0.47534 -0.06629 85 3PY -0.07470 0.03605 -0.19531 0.28928 0.22086 86 3PZ 0.09029 -0.60444 0.33348 -2.02480 -0.77393 87 4XX 0.07656 -0.16017 0.10526 -0.08883 -0.19295 88 4YY 0.04114 0.01511 -0.06940 -0.05008 -0.06445 89 4ZZ -0.04176 0.19403 -0.05360 0.09039 0.21236 90 4XY -0.00976 0.07234 -0.00054 -0.06950 0.04833 91 4XZ -0.02553 0.06712 -0.04665 -0.15741 -0.16764 92 4YZ -0.01479 0.21382 -0.06839 -0.08247 -0.15685 93 8 H 1S 0.07057 -0.34020 0.02475 -0.33404 -0.25248 94 2S -0.00991 -0.32744 0.11928 -0.53946 -0.08695 95 9 H 1S 0.01689 -0.05177 -0.05956 -0.35289 -0.10804 96 2S 0.11968 0.09303 -0.06685 -0.34136 0.19382 97 10 H 1S 0.01690 0.05179 -0.05953 0.35293 -0.10793 98 2S 0.11967 -0.09304 -0.06685 0.34129 0.19394 99 11 C 1S 0.01036 0.01216 -0.00759 0.00152 0.01475 100 2S 0.00306 0.17774 -0.09089 0.49311 0.05444 101 2PX -0.01743 -0.05663 0.01573 -0.16863 0.07277 102 2PY 0.02806 -0.00285 0.01635 -0.02349 -0.02456 103 2PZ -0.08481 -0.06719 -0.03578 0.11321 -0.05552 104 3S -0.32613 -0.54357 0.09376 -0.02458 -0.51919 105 3PX -0.06698 0.45993 -0.02535 -0.06807 0.29493 106 3PY -0.05431 0.21550 -0.05793 0.02968 0.07233 107 3PZ -0.39693 0.83904 0.12595 -0.42606 -0.07728 108 4XX -0.41154 0.25564 0.10881 -0.22909 -0.09227 109 4YY 0.10360 0.02099 -0.01659 0.12444 0.03499 110 4ZZ 0.32753 -0.28188 -0.10431 0.01585 0.08846 111 4XY -0.26360 -0.11411 0.02518 0.01339 -0.03234 112 4XZ -0.17289 0.13624 0.07255 0.00266 0.20420 113 4YZ -0.36716 -0.44316 -0.02918 0.10119 0.02429 114 12 H 1S -0.40779 0.22999 0.04021 -0.04111 -0.00071 115 2S 0.00720 0.29537 0.07593 -0.15303 0.04136 116 13 H 1S 0.44519 -0.12623 -0.06923 0.12581 -0.06057 117 2S 0.04362 -0.28356 -0.03625 0.11442 0.01438 118 14 C 1S 0.01036 -0.01216 -0.00759 -0.00152 0.01475 119 2S 0.00302 -0.17774 -0.09085 -0.49312 0.05426 120 2PX -0.01742 0.05663 0.01573 0.16860 0.07284 121 2PY -0.02806 -0.00285 -0.01635 -0.02349 0.02455 122 2PZ -0.08480 0.06721 -0.03577 -0.11319 -0.05554 123 3S -0.32603 0.54360 0.09363 0.02477 -0.51919 124 3PX -0.06703 -0.45992 -0.02537 0.06797 0.29494 125 3PY 0.05436 0.21553 0.05788 0.02968 -0.07229 126 3PZ -0.39700 -0.83898 0.12582 0.42610 -0.07725 127 4XX -0.41157 -0.25559 0.10879 0.22913 -0.09221 128 4YY 0.10356 -0.02095 -0.01660 -0.12447 0.03495 129 4ZZ 0.32760 0.28179 -0.10429 -0.01587 0.08848 130 4XY 0.26359 -0.11413 -0.02520 0.01338 0.03232 131 4XZ -0.17291 -0.13624 0.07254 -0.00274 0.20423 132 4YZ 0.36709 -0.44324 0.02917 0.10119 -0.02428 133 15 H 1S -0.40781 -0.22993 0.04020 0.04112 -0.00072 134 2S 0.00717 -0.29538 0.07589 0.15302 0.04139 135 16 H 1S 0.44521 0.12619 -0.06920 -0.12579 -0.06062 136 2S 0.04364 0.28355 -0.03621 -0.11443 0.01437 137 17 O 1S -0.00059 0.00272 -0.00261 0.01357 0.01205 138 2S -0.04364 -0.16966 0.31337 0.26638 0.10667 139 2PX -0.04825 -0.09361 -0.05668 0.04032 0.11601 140 2PY 0.02768 -0.01235 0.11458 0.01965 -0.08230 141 2PZ 0.00372 0.03056 0.14532 0.04027 -0.03260 142 3S 0.10279 0.18097 -0.64673 -1.16040 -0.48896 143 3PX 0.03678 0.19144 -0.07751 -0.46751 -0.01645 144 3PY -0.01344 -0.01037 -0.23266 -0.15977 -0.14231 145 3PZ 0.05290 -0.07200 -0.32599 -0.14061 -0.15268 146 4XX 0.05388 0.04727 0.14433 -0.04618 0.02931 147 4YY -0.02729 -0.14116 0.13404 0.02945 0.07603 148 4ZZ -0.04243 0.03515 -0.21166 0.12667 -0.05597 149 4XY -0.03044 -0.03639 -0.05298 -0.02335 -0.06754 150 4XZ 0.07457 -0.07508 -0.02788 -0.21875 0.05502 151 4YZ 0.01280 0.11538 -0.21862 0.01331 0.00986 152 18 O 1S -0.00059 -0.00272 -0.00261 -0.01358 0.01204 153 2S -0.04362 0.16967 0.31339 -0.26641 0.10659 154 2PX -0.04824 0.09362 -0.05668 -0.04035 0.11600 155 2PY -0.02768 -0.01234 -0.11459 0.01963 0.08230 156 2PZ 0.00371 -0.03057 0.14532 -0.04027 -0.03262 157 3S 0.10277 -0.18099 -0.64676 1.16051 -0.48853 158 3PX 0.03676 -0.19143 -0.07752 0.46750 -0.01629 159 3PY 0.01343 -0.01038 0.23265 -0.15981 0.14226 160 3PZ 0.05291 0.07203 -0.32598 0.14068 -0.15260 161 4XX 0.05387 -0.04730 0.14434 0.04616 0.02931 162 4YY -0.02726 0.14115 0.13407 -0.02947 0.07602 163 4ZZ -0.04244 -0.03511 -0.21169 -0.12664 -0.05600 164 4XY 0.03044 -0.03642 0.05296 -0.02337 0.06751 165 4XZ 0.07458 0.07507 -0.02785 0.21874 0.05511 166 4YZ -0.01278 0.11537 0.21864 0.01331 -0.00988 167 19 C 1S 0.00890 0.00000 -0.00595 0.00001 -0.03960 168 2S 0.15212 -0.00001 0.07774 0.00008 -0.59056 169 2PX 0.03244 0.00000 0.05492 0.00001 -0.09405 170 2PY 0.00000 0.05113 0.00001 -0.01763 0.00000 171 2PZ 0.00287 0.00000 -0.00971 0.00000 -0.01128 172 3S -0.32543 0.00001 0.49069 -0.00021 1.47552 173 3PX -0.24406 -0.00002 0.17178 -0.00020 1.35690 174 3PY 0.00000 -0.03446 0.00000 0.03257 0.00001 175 3PZ 0.05167 -0.00005 0.67736 -0.00003 0.15515 176 4XX -0.00951 0.00000 -0.10966 0.00005 -0.31694 177 4YY -0.02652 0.00001 -0.18356 -0.00004 0.24891 178 4ZZ 0.03017 -0.00001 0.36175 -0.00002 0.07735 179 4XY 0.00001 0.08065 0.00000 -0.00085 -0.00003 180 4XZ 0.11400 -0.00002 0.56752 0.00007 -0.44815 181 4YZ 0.00001 0.15717 0.00002 0.01157 -0.00002 182 20 H 1S -0.02827 -0.00001 -0.07794 -0.00006 0.41705 183 2S -0.04515 -0.00002 0.12340 -0.00004 0.28082 184 21 H 1S -0.00632 0.00003 -0.59196 0.00005 -0.29283 185 2S 0.04662 0.00001 -0.14305 0.00004 -0.21782 186 22 H 1S 0.12287 -0.07789 -0.03155 0.20528 0.24522 187 2S -0.12705 -0.09841 -0.14477 0.64710 -0.14383 188 23 H 1S 0.12287 0.07786 -0.03152 -0.20537 0.24517 189 2S -0.12706 0.09845 -0.14472 -0.64705 -0.14402 151 152 153 154 155 V V V V V Eigenvalues -- 2.24537 2.25094 2.28206 2.28517 2.31064 1 1 C 1S 0.01570 -0.02034 0.00437 -0.00218 0.00648 2 2S -0.00762 -0.34090 -0.20547 -0.25148 -0.16660 3 2PX 0.00329 0.02464 -0.01829 0.04648 0.02579 4 2PY -0.08012 0.08390 -0.09241 -0.10877 0.03996 5 2PZ -0.01934 0.09622 0.03595 0.04023 0.12474 6 3S -0.08777 1.74841 -0.06619 -0.17197 -0.35245 7 3PX -0.16182 -0.14591 -0.09324 0.09253 0.12965 8 3PY 0.08586 0.86496 0.17363 0.26044 -0.40819 9 3PZ -0.12818 -0.84572 0.01067 0.01646 -0.06799 10 4XX 0.20413 -0.08772 -0.02509 0.03927 -0.05198 11 4YY -0.05454 0.06911 0.22379 0.24359 0.00957 12 4ZZ -0.08893 0.06140 -0.18548 -0.29694 0.07963 13 4XY -0.05241 0.10863 0.06791 -0.11571 0.13138 14 4XZ 0.25995 0.32106 0.17029 -0.24902 -0.21946 15 4YZ -0.14169 0.10146 0.05900 0.11870 0.15238 16 2 C 1S -0.02521 0.00961 -0.01975 -0.02649 -0.00803 17 2S 0.25059 0.09900 0.03900 -0.15201 -0.46871 18 2PX -0.00925 -0.04537 0.05026 0.04904 0.05243 19 2PY 0.10346 -0.00136 0.04119 0.01284 -0.13517 20 2PZ 0.02558 -0.14502 -0.04587 -0.06234 -0.02095 21 3S 0.10462 -0.60876 0.22175 0.80697 0.51024 22 3PX 0.34343 -0.02029 0.46843 -0.40423 0.12387 23 3PY -0.27026 -0.31653 0.18339 0.31076 0.75545 24 3PZ -0.07835 0.17770 0.07095 0.08225 -0.29235 25 4XX -0.07402 -0.14216 -0.03012 0.11297 -0.02261 26 4YY 0.11164 0.00008 0.00897 0.03026 -0.08892 27 4ZZ -0.11860 0.12862 0.01893 -0.11926 0.18542 28 4XY 0.16238 0.06656 0.32584 -0.35492 -0.13274 29 4XZ 0.09903 0.03965 0.06064 -0.25709 -0.11159 30 4YZ -0.01216 -0.00197 0.05261 0.07894 0.03157 31 3 C 1S 0.02521 -0.00961 -0.01976 -0.02649 0.00804 32 2S -0.25054 -0.09899 0.03897 -0.15196 0.46876 33 2PX 0.00926 0.04536 0.05027 0.04904 -0.05243 34 2PY 0.10346 -0.00137 -0.04119 -0.01285 -0.13518 35 2PZ -0.02557 0.14502 -0.04586 -0.06234 0.02096 36 3S -0.10480 0.60867 0.22202 0.80687 -0.51044 37 3PX -0.34336 0.02025 0.46849 -0.40424 -0.12383 38 3PY -0.27021 -0.31647 -0.18349 -0.31067 0.75552 39 3PZ 0.07829 -0.17772 0.07091 0.08227 0.29236 40 4XX 0.07400 0.14216 -0.03011 0.11297 0.02259 41 4YY -0.11164 -0.00008 0.00898 0.03028 0.08892 42 4ZZ 0.11862 -0.12862 0.01891 -0.11928 -0.18540 43 4XY 0.16236 0.06661 -0.32586 0.35493 -0.13278 44 4XZ -0.09902 -0.03966 0.06061 -0.25706 0.11160 45 4YZ -0.01217 -0.00196 -0.05261 -0.07893 0.03159 46 4 C 1S -0.01570 0.02034 0.00437 -0.00218 -0.00648 47 2S 0.00755 0.34090 -0.20545 -0.25148 0.16659 48 2PX -0.00328 -0.02464 -0.01829 0.04648 -0.02578 49 2PY -0.08010 0.08391 0.09242 0.10878 0.03996 50 2PZ 0.01935 -0.09621 0.03595 0.04023 -0.12474 51 3S 0.08790 -1.74836 -0.06644 -0.17189 0.35254 52 3PX 0.16180 0.14590 -0.09324 0.09253 -0.12966 53 3PY 0.08584 0.86492 -0.17354 -0.26050 -0.40817 54 3PZ 0.12812 0.84573 0.01077 0.01642 0.06794 55 4XX -0.20416 0.08771 -0.02506 0.03928 0.05196 56 4YY 0.05459 -0.06914 0.22378 0.24360 -0.00959 57 4ZZ 0.08891 -0.06136 -0.18551 -0.29696 -0.07959 58 4XY -0.05241 0.10865 -0.06791 0.11572 0.13136 59 4XZ -0.25995 -0.32108 0.17027 -0.24900 0.21948 60 4YZ -0.14169 0.10146 -0.05895 -0.11865 0.15240 61 5 C 1S 0.00360 0.01419 -0.01599 0.02820 0.00778 62 2S 0.25335 0.82755 -0.00392 0.02075 -0.21797 63 2PX 0.11566 -0.06632 0.02006 0.08813 -0.03532 64 2PY 0.06916 0.00617 -0.01366 -0.00064 -0.02237 65 2PZ 0.00080 0.16700 0.03227 -0.03577 -0.09562 66 3S -0.35025 -1.33264 0.32524 -0.80670 -0.10253 67 3PX -0.42288 -0.14835 -0.08632 0.03692 -0.35342 68 3PY 0.00410 -0.59905 -0.09224 0.07905 -0.26227 69 3PZ 0.57802 -0.68290 0.24822 -0.29131 0.68592 70 4XX 0.09568 -0.32202 -0.10407 -0.05723 0.09988 71 4YY 0.12358 0.10939 -0.05517 0.20882 -0.08381 72 4ZZ -0.29948 0.10206 0.13850 -0.12359 0.05585 73 4XY 0.01843 -0.07825 0.05525 -0.07283 0.10242 74 4XZ -0.20945 0.16010 -0.20655 -0.18196 -0.05042 75 4YZ -0.21631 -0.06021 -0.14282 -0.05983 -0.17657 76 6 H 1S 0.37298 -0.07769 -0.01154 0.07879 0.15514 77 2S 0.15567 -0.17738 0.10003 -0.02476 0.16151 78 7 C 1S -0.00360 -0.01418 -0.01599 0.02820 -0.00778 79 2S -0.25341 -0.82754 -0.00397 0.02077 0.21793 80 2PX -0.11564 0.06633 0.02008 0.08813 0.03532 81 2PY 0.06917 0.00617 0.01366 0.00064 -0.02236 82 2PZ -0.00080 -0.16700 0.03225 -0.03575 0.09562 83 3S 0.35038 1.33261 0.32523 -0.80666 0.10267 84 3PX 0.42289 0.14838 -0.08636 0.03697 0.35345 85 3PY 0.00411 -0.59908 0.09219 -0.07906 -0.26225 86 3PZ -0.57794 0.68284 0.24836 -0.29137 -0.68586 87 4XX -0.09568 0.32204 -0.10401 -0.05724 -0.09989 88 4YY -0.12355 -0.10938 -0.05519 0.20883 0.08382 89 4ZZ 0.29946 -0.10210 0.13846 -0.12361 -0.05585 90 4XY 0.01842 -0.07823 -0.05525 0.07284 0.10242 91 4XZ 0.20943 -0.16006 -0.20661 -0.18195 0.05045 92 4YZ -0.21630 -0.06023 0.14281 0.05984 -0.17657 93 8 H 1S -0.37296 0.07769 -0.01150 0.07879 -0.15514 94 2S -0.15566 0.17736 0.10008 -0.02478 -0.16150 95 9 H 1S 0.15401 0.00583 0.01001 -0.02534 -0.15802 96 2S 0.04934 0.05020 0.07852 0.08583 -0.17818 97 10 H 1S -0.15400 -0.00583 0.01002 -0.02533 0.15803 98 2S -0.04934 -0.05022 0.07850 0.08585 0.17817 99 11 C 1S 0.00675 0.01728 0.01963 0.00115 -0.00447 100 2S 0.15930 0.38494 -0.01331 0.21802 -0.12790 101 2PX -0.02635 -0.05489 0.06189 0.01675 -0.05123 102 2PY -0.05192 -0.05207 0.01991 -0.09215 0.02799 103 2PZ -0.01213 -0.02783 -0.00888 0.01540 -0.02049 104 3S -0.38240 -1.20866 -0.39169 -0.17577 0.76095 105 3PX -0.09344 0.54413 0.21787 0.12581 -0.01933 106 3PY 0.30799 0.31144 -0.05629 0.14417 -0.07915 107 3PZ 0.34587 0.35835 -0.13275 -0.14100 0.10490 108 4XX 0.03448 -0.02253 0.00083 -0.06658 0.00475 109 4YY 0.04598 0.07198 0.14114 -0.15363 -0.04815 110 4ZZ -0.11986 -0.13162 -0.08870 0.18420 0.08745 111 4XY 0.08057 -0.25241 0.05145 0.08734 -0.23858 112 4XZ -0.30852 0.02912 0.35952 0.09630 0.08208 113 4YZ 0.07660 0.00185 0.05265 -0.05028 -0.21706 114 12 H 1S 0.17410 0.22560 0.08907 -0.10857 -0.14536 115 2S 0.05221 0.16143 -0.03700 -0.01996 0.01007 116 13 H 1S 0.10361 0.05851 -0.15127 -0.05080 0.00614 117 2S -0.06971 -0.18462 0.03001 0.05692 -0.12632 118 14 C 1S -0.00675 -0.01729 0.01962 0.00115 0.00447 119 2S -0.15929 -0.38491 -0.01337 0.21802 0.12789 120 2PX 0.02635 0.05487 0.06188 0.01676 0.05122 121 2PY -0.05192 -0.05206 -0.01991 0.09215 0.02798 122 2PZ 0.01213 0.02783 -0.00888 0.01540 0.02050 123 3S 0.38238 1.20869 -0.39140 -0.17585 -0.76092 124 3PX 0.09344 -0.54415 0.21775 0.12583 0.01932 125 3PY 0.30801 0.31144 0.05635 -0.14417 -0.07913 126 3PZ -0.34586 -0.35831 -0.13271 -0.14101 -0.10489 127 4XX -0.03448 0.02253 0.00085 -0.06658 -0.00474 128 4YY -0.04597 -0.07201 0.14114 -0.15364 0.04817 129 4ZZ 0.11987 0.13163 -0.08872 0.18421 -0.08748 130 4XY 0.08055 -0.25240 -0.05152 -0.08736 -0.23857 131 4XZ 0.30853 -0.02919 0.35948 0.09629 -0.08211 132 4YZ 0.07659 0.00184 -0.05262 0.05024 -0.21705 133 15 H 1S -0.17410 -0.22561 0.08906 -0.10856 0.14536 134 2S -0.05221 -0.16143 -0.03701 -0.01996 -0.01007 135 16 H 1S -0.10361 -0.05849 -0.15128 -0.05080 -0.00613 136 2S 0.06971 0.18462 0.03002 0.05693 0.12631 137 17 O 1S 0.01531 -0.01958 0.00909 -0.02399 0.01474 138 2S -0.10101 0.30499 0.12563 -0.18475 0.09689 139 2PX -0.05929 0.13992 -0.06870 -0.04369 0.01420 140 2PY -0.05477 0.13088 0.04105 0.00518 -0.04474 141 2PZ 0.07515 -0.05993 0.01482 0.05678 0.07061 142 3S -0.15046 -0.09327 -0.37137 0.81158 -0.55110 143 3PX -0.08094 -0.12956 0.04194 0.20453 -0.32289 144 3PY 0.04701 -0.11641 -0.11083 0.23385 0.05073 145 3PZ -0.18881 0.15032 0.02815 -0.15839 -0.20371 146 4XX 0.08021 -0.01226 -0.27891 -0.07696 0.07867 147 4YY 0.03324 -0.00830 0.00657 0.04668 0.16544 148 4ZZ -0.08523 0.03476 0.34620 -0.12324 -0.17843 149 4XY -0.11622 -0.11079 0.20107 0.09188 -0.12354 150 4XZ -0.05743 0.27451 -0.16863 -0.16111 -0.07542 151 4YZ -0.20031 -0.05724 -0.02903 -0.06767 -0.30768 152 18 O 1S -0.01531 0.01958 0.00909 -0.02399 -0.01474 153 2S 0.10101 -0.30501 0.12557 -0.18476 -0.09688 154 2PX 0.05927 -0.13991 -0.06872 -0.04369 -0.01420 155 2PY -0.05478 0.13089 -0.04103 -0.00518 -0.04474 156 2PZ -0.07515 0.05993 0.01483 0.05678 -0.07062 157 3S 0.15052 0.09334 -0.37135 0.81162 0.55107 158 3PX 0.08094 0.12956 0.04196 0.20456 0.32286 159 3PY 0.04699 -0.11642 0.11081 -0.23384 0.05073 160 3PZ 0.18885 -0.15033 0.02811 -0.15838 0.20374 161 4XX -0.08023 0.01232 -0.27889 -0.07695 -0.07867 162 4YY -0.03326 0.00829 0.00655 0.04666 -0.16545 163 4ZZ 0.08526 -0.03482 0.34620 -0.12324 0.17844 164 4XY -0.11625 -0.11076 -0.20107 -0.09188 -0.12353 165 4XZ 0.05742 -0.27449 -0.16869 -0.16110 0.07544 166 4YZ -0.20031 -0.05725 0.02903 0.06765 -0.30767 167 19 C 1S 0.00000 0.00000 -0.00584 0.00356 0.00000 168 2S 0.00004 -0.00002 0.23274 -0.00464 0.00001 169 2PX 0.00001 -0.00001 0.09935 -0.07789 0.00000 170 2PY -0.00698 -0.08576 -0.00001 0.00000 -0.02367 171 2PZ 0.00000 0.00001 -0.06457 0.01804 0.00000 172 3S -0.00010 0.00000 0.04038 -0.28460 -0.00003 173 3PX -0.00009 0.00003 -0.42116 -0.14160 -0.00003 174 3PY -0.03102 0.12803 0.00001 0.00000 -0.04898 175 3PZ -0.00001 0.00002 -0.25929 0.27392 -0.00001 176 4XX 0.00002 0.00000 -0.13015 0.10335 0.00002 177 4YY -0.00004 0.00000 -0.11915 -0.02726 -0.00002 178 4ZZ 0.00001 -0.00001 0.23972 -0.06975 0.00000 179 4XY -0.29531 0.02151 0.00002 -0.00001 -0.41111 180 4XZ 0.00004 -0.00001 0.08633 0.32430 0.00001 181 4YZ -0.27295 -0.20715 -0.00001 0.00000 -0.42290 182 20 H 1S -0.00003 0.00001 -0.10416 -0.14224 -0.00001 183 2S -0.00002 0.00001 -0.20895 0.09398 -0.00001 184 21 H 1S 0.00001 0.00000 -0.06089 -0.02211 0.00001 185 2S 0.00002 -0.00001 0.15462 -0.05624 0.00000 186 22 H 1S -0.04659 -0.10179 0.09498 0.17019 -0.01344 187 2S -0.08361 -0.26919 -0.00210 0.00260 0.04229 188 23 H 1S 0.04658 0.10178 0.09499 0.17019 0.01342 189 2S 0.08362 0.26921 -0.00208 0.00258 -0.04229 156 157 158 159 160 V V V V V Eigenvalues -- 2.36417 2.41737 2.42058 2.44679 2.45427 1 1 C 1S 0.00727 -0.01413 0.01596 -0.01754 0.00334 2 2S 0.12955 -0.16378 -0.07291 -0.01794 -0.32116 3 2PX 0.00654 -0.07066 -0.02167 0.02080 -0.01159 4 2PY 0.08462 0.05736 0.05249 0.08655 -0.08826 5 2PZ 0.03555 0.03420 0.15181 0.02833 0.12736 6 3S -1.80648 0.68630 -0.26826 -0.39368 -0.22171 7 3PX -0.02525 -0.20453 0.01933 0.09762 -0.08363 8 3PY -0.51326 0.52028 -0.08739 0.17716 0.26104 9 3PZ 1.12538 -0.16192 0.23041 0.56436 0.01991 10 4XX 0.03142 -0.06160 0.03546 -0.12907 -0.01205 11 4YY 0.10234 0.06983 0.04449 0.10436 0.24873 12 4ZZ -0.14142 0.01608 -0.04149 -0.01028 -0.21437 13 4XY 0.01679 -0.62621 0.00240 0.42863 0.02106 14 4XZ -0.13187 0.00607 -0.00870 0.03768 0.15453 15 4YZ 0.03558 0.00098 -0.17230 0.06264 0.01091 16 2 C 1S -0.08260 0.00197 -0.02608 -0.03950 -0.01771 17 2S -0.83529 -0.11831 -0.15595 -0.57325 -0.07838 18 2PX 0.15525 -0.10257 -0.04322 -0.04371 -0.07354 19 2PY -0.07852 -0.04376 0.01527 -0.07010 -0.00745 20 2PZ -0.01048 -0.09740 0.03349 -0.09860 -0.00285 21 3S 3.57910 0.11701 0.88852 2.20224 0.57166 22 3PX 0.39488 -0.27200 -0.15355 0.32889 -0.03298 23 3PY 1.71204 0.13754 0.72193 1.04748 0.39115 24 3PZ -0.16675 0.34156 -0.07505 0.28878 0.29837 25 4XX 0.03463 -0.01224 0.35339 0.17957 0.18808 26 4YY -0.01088 0.01370 -0.64706 -0.07396 -0.19426 27 4ZZ 0.03973 0.03018 0.30203 -0.02983 -0.00050 28 4XY 0.23346 -0.02457 -0.13181 -0.03756 0.01711 29 4XZ -0.18296 0.01462 0.05975 0.04229 0.15782 30 4YZ -0.10138 -0.01281 0.09988 -0.02913 0.30327 31 3 C 1S 0.08260 -0.00196 -0.02608 0.03950 -0.01770 32 2S 0.83532 0.11837 -0.15589 0.57325 -0.07837 33 2PX -0.15525 0.10259 -0.04319 0.04372 -0.07353 34 2PY -0.07852 -0.04376 -0.01529 -0.07011 0.00745 35 2PZ 0.01048 0.09739 0.03354 0.09860 -0.00285 36 3S -3.57921 -0.11733 0.88845 -2.20223 0.57155 37 3PX -0.39487 0.27206 -0.15344 -0.32888 -0.03296 38 3PY 1.71206 0.13782 -0.72187 1.04748 -0.39112 39 3PZ 0.16685 -0.34151 -0.07522 -0.28874 0.29835 40 4XX -0.03464 0.01211 0.35339 -0.17958 0.18808 41 4YY 0.01090 -0.01345 -0.64706 0.07396 -0.19424 42 4ZZ -0.03974 -0.03030 0.30201 0.02983 -0.00052 43 4XY 0.23343 -0.02462 0.13181 -0.03756 -0.01713 44 4XZ 0.18298 -0.01464 0.05976 -0.04230 0.15782 45 4YZ -0.10138 -0.01277 -0.09995 -0.02913 -0.30328 46 4 C 1S -0.00727 0.01412 0.01597 0.01754 0.00334 47 2S -0.12956 0.16380 -0.07284 0.01795 -0.32117 48 2PX -0.00654 0.07067 -0.02164 -0.02080 -0.01159 49 2PY 0.08462 0.05738 -0.05247 0.08655 0.08825 50 2PZ -0.03554 -0.03425 0.15179 -0.02832 0.12736 51 3S 1.80650 -0.68621 -0.26859 0.39369 -0.22163 52 3PX 0.02525 0.20451 0.01940 -0.09763 -0.08362 53 3PY -0.51321 0.52023 0.08761 0.17719 -0.26106 54 3PZ -1.12541 0.16186 0.23049 -0.56435 0.01986 55 4XX -0.03143 0.06160 0.03550 0.12907 -0.01206 56 4YY -0.10233 -0.06986 0.04443 -0.10436 0.24874 57 4ZZ 0.14143 -0.01607 -0.04149 0.01029 -0.21437 58 4XY 0.01678 -0.62620 -0.00263 0.42864 -0.02107 59 4XZ 0.13188 -0.00610 -0.00869 -0.03766 0.15452 60 4YZ 0.03557 0.00092 0.17230 0.06263 -0.01089 61 5 C 1S -0.03275 0.02101 0.03095 0.06531 0.00722 62 2S -0.37190 0.18109 -0.13855 0.26217 0.30496 63 2PX -0.20180 -0.02976 -0.08497 0.04888 -0.00230 64 2PY -0.02260 -0.04721 0.03265 -0.04006 0.14208 65 2PZ -0.03741 0.04852 -0.08223 -0.08006 0.01559 66 3S 0.46743 -0.79629 -0.41116 -2.52452 -0.46888 67 3PX 0.10261 0.08363 -0.32392 -0.25721 0.10382 68 3PY 0.36804 -0.41224 0.00569 -1.07576 -0.12491 69 3PZ -0.15519 -0.71349 -0.24979 -0.23814 -0.52306 70 4XX -0.21637 -0.02698 0.09914 0.12043 0.04598 71 4YY 0.04284 -0.06340 0.11446 -0.21253 -0.11676 72 4ZZ 0.23898 0.09684 -0.09997 0.11890 -0.04515 73 4XY 0.09481 0.15350 0.11319 -0.00907 -0.02721 74 4XZ -0.06765 0.01549 -0.10737 -0.03476 -0.02349 75 4YZ 0.13212 0.12149 0.08724 -0.06630 0.22862 76 6 H 1S -0.28140 -0.15263 0.02684 0.14228 -0.12369 77 2S 0.10662 -0.23311 -0.06521 -0.06643 -0.13363 78 7 C 1S 0.03275 -0.02102 0.03094 -0.06531 0.00722 79 2S 0.37188 -0.18103 -0.13860 -0.26217 0.30492 80 2PX 0.20181 0.02980 -0.08496 -0.04888 -0.00229 81 2PY -0.02260 -0.04720 -0.03267 -0.04006 -0.14208 82 2PZ 0.03741 -0.04849 -0.08224 0.08005 0.01559 83 3S -0.46734 0.79642 -0.41084 2.52453 -0.46870 84 3PX -0.10261 -0.08350 -0.32398 0.25720 0.10388 85 3PY 0.36803 -0.41227 -0.00586 -1.07576 0.12487 86 3PZ 0.15525 0.71356 -0.24951 0.23811 -0.52302 87 4XX 0.21636 0.02693 0.09916 -0.12043 0.04597 88 4YY -0.04285 0.06336 0.11450 0.21253 -0.11673 89 4ZZ -0.23895 -0.09680 -0.10003 -0.11889 -0.04517 90 4XY 0.09481 0.15354 -0.11311 -0.00907 0.02720 91 4XZ 0.06767 -0.01544 -0.10738 0.03475 -0.02347 92 4YZ 0.13213 0.12152 -0.08720 -0.06629 -0.22862 93 8 H 1S 0.28140 0.15261 0.02691 -0.14229 -0.12370 94 2S -0.10660 0.23313 -0.06512 0.06644 -0.13363 95 9 H 1S -0.00321 -0.00581 0.43599 -0.04884 0.13857 96 2S -0.29092 -0.04240 0.09224 -0.13274 0.09248 97 10 H 1S 0.00321 0.00564 0.43599 0.04884 0.13857 98 2S 0.29092 0.04237 0.09226 0.13274 0.09249 99 11 C 1S -0.10630 0.00751 0.01298 -0.02789 0.00638 100 2S -0.57711 0.04630 -0.06917 -0.09628 0.06422 101 2PX -0.10339 0.00777 0.08696 -0.10087 0.00009 102 2PY -0.13310 0.03120 -0.03464 -0.04149 -0.01930 103 2PZ 0.10005 0.01608 -0.04016 0.01379 -0.00374 104 3S 4.15234 -0.24849 -0.24951 1.38277 -0.17792 105 3PX -1.43862 0.34928 0.08111 0.16229 0.06676 106 3PY -1.22974 -0.13871 0.04398 -0.19919 0.06729 107 3PZ 0.20303 0.18182 -0.05256 1.07256 -0.05378 108 4XX 0.07585 0.19209 0.02697 0.25694 0.21035 109 4YY 0.33307 -0.04382 0.00905 0.11210 0.00022 110 4ZZ -0.47872 -0.13971 0.03042 -0.39010 -0.19467 111 4XY 0.12098 0.25546 0.06733 0.07018 -0.01613 112 4XZ -0.35879 0.29463 0.05626 0.16240 0.14751 113 4YZ -0.10740 0.15233 -0.03737 0.43326 0.04716 114 12 H 1S -0.12034 0.20748 -0.02007 0.44835 0.12316 115 2S -0.09340 0.01618 0.04101 0.06951 -0.03370 116 13 H 1S 0.03208 -0.30573 -0.02579 -0.46401 -0.09308 117 2S 0.16976 0.00980 0.04623 -0.22030 0.04770 118 14 C 1S 0.10630 -0.00751 0.01297 0.02790 0.00638 119 2S 0.57709 -0.04627 -0.06917 0.09629 0.06420 120 2PX 0.10340 -0.00780 0.08695 0.10087 0.00010 121 2PY -0.13309 0.03119 0.03465 -0.04149 0.01931 122 2PZ -0.10005 -0.01607 -0.04017 -0.01379 -0.00374 123 3S -4.15231 0.24858 -0.24950 -1.38280 -0.17789 124 3PX 1.43862 -0.34930 0.08100 -0.16227 0.06675 125 3PY -1.22970 -0.13869 -0.04406 -0.19913 -0.06727 126 3PZ -0.20310 -0.18181 -0.05265 -1.07257 -0.05379 127 4XX -0.07584 -0.19211 0.02689 -0.25695 0.21035 128 4YY -0.33305 0.04381 0.00906 -0.11214 0.00023 129 4ZZ 0.47870 0.13971 0.03049 0.39015 -0.19469 130 4XY 0.12097 0.25550 -0.06723 0.07019 0.01613 131 4XZ 0.35880 -0.29463 0.05614 -0.16241 0.14751 132 4YZ -0.10745 0.15230 0.03743 0.43323 -0.04715 133 15 H 1S 0.12034 -0.20746 -0.02015 -0.44835 0.12317 134 2S 0.09339 -0.01620 0.04100 -0.06951 -0.03370 135 16 H 1S -0.03208 0.30573 -0.02567 0.46401 -0.09308 136 2S -0.16976 -0.00982 0.04622 0.22029 0.04771 137 17 O 1S -0.00172 -0.00954 0.00139 -0.00050 0.00300 138 2S 0.13629 0.03175 -0.00247 -0.20956 -0.06131 139 2PX 0.06958 0.03065 -0.04493 -0.04535 -0.02040 140 2PY 0.04422 0.00307 -0.00162 -0.05229 -0.00068 141 2PZ -0.01686 0.00721 -0.01938 -0.00411 -0.00378 142 3S -0.18356 0.22620 -0.07045 0.47579 0.14591 143 3PX -0.14622 -0.01324 0.04097 0.23108 0.22539 144 3PY -0.11675 0.07674 -0.03382 0.20297 -0.08555 145 3PZ 0.01246 0.02159 0.17617 -0.00973 -0.05819 146 4XX -0.16134 0.07248 0.04931 0.05597 0.24219 147 4YY 0.08717 0.05815 -0.06251 -0.03768 -0.11368 148 4ZZ 0.10359 -0.18790 -0.00867 -0.05922 -0.12771 149 4XY -0.06857 -0.03770 0.11397 0.03874 -0.14757 150 4XZ -0.06084 0.12527 0.03846 -0.04648 0.12623 151 4YZ -0.08794 -0.13809 0.23307 -0.00784 -0.22861 152 18 O 1S 0.00172 0.00954 0.00139 0.00050 0.00300 153 2S -0.13628 -0.03175 -0.00247 0.20957 -0.06132 154 2PX -0.06958 -0.03063 -0.04494 0.04535 -0.02040 155 2PY 0.04422 0.00307 0.00161 -0.05229 0.00068 156 2PZ 0.01686 -0.00720 -0.01938 0.00411 -0.00377 157 3S 0.18353 -0.22616 -0.07056 -0.47581 0.14594 158 3PX 0.14622 0.01324 0.04097 -0.23109 0.22539 159 3PY -0.11673 0.07673 0.03386 0.20298 0.08553 160 3PZ -0.01246 -0.02168 0.17617 0.00973 -0.05818 161 4XX 0.16133 -0.07249 0.04928 -0.05597 0.24218 162 4YY -0.08718 -0.05812 -0.06254 0.03768 -0.11365 163 4ZZ -0.10357 0.18788 -0.00859 0.05923 -0.12773 164 4XY -0.06857 -0.03766 -0.11398 0.03875 0.14757 165 4XZ 0.06084 -0.12528 0.03843 0.04648 0.12623 166 4YZ -0.08793 -0.13799 -0.23313 -0.00782 0.22862 167 19 C 1S 0.00000 0.00000 -0.00131 0.00000 -0.01976 168 2S 0.00001 0.00000 -0.03205 0.00001 0.02175 169 2PX 0.00000 0.00000 -0.00903 0.00000 0.08831 170 2PY -0.00494 -0.03725 -0.00001 0.06398 0.00000 171 2PZ 0.00000 0.00000 0.01258 0.00000 -0.07544 172 3S 0.00000 0.00002 0.00022 0.00000 0.49619 173 3PX -0.00002 0.00000 0.06705 -0.00001 0.17840 174 3PY -0.00945 0.05436 0.00000 -0.05870 0.00000 175 3PZ -0.00001 0.00002 -0.05462 -0.00001 -0.04752 176 4XX 0.00000 0.00007 -0.35636 0.00001 0.50098 177 4YY 0.00000 0.00003 -0.11691 0.00000 0.04931 178 4ZZ -0.00001 -0.00009 0.47097 -0.00001 -0.57010 179 4XY -0.00437 -0.14607 -0.00004 -0.04449 -0.00001 180 4XZ 0.00000 0.00003 -0.13596 0.00000 -0.07287 181 4YZ -0.02009 -0.23246 -0.00005 0.03923 0.00001 182 20 H 1S -0.00001 -0.00004 0.21680 -0.00001 -0.22532 183 2S -0.00001 0.00002 -0.06488 0.00000 0.10313 184 21 H 1S 0.00001 0.00004 -0.24351 0.00001 0.28671 185 2S 0.00000 -0.00003 0.12852 0.00000 -0.22660 186 22 H 1S 0.02100 -0.02468 -0.10868 0.03636 0.07884 187 2S 0.30059 -0.08426 -0.02361 0.10335 0.03969 188 23 H 1S -0.02100 0.02472 -0.10868 -0.03636 0.07884 189 2S -0.30059 0.08427 -0.02357 -0.10335 0.03968 161 162 163 164 165 V V V V V Eigenvalues -- 2.48378 2.49438 2.54686 2.58989 2.63036 1 1 C 1S 0.02411 -0.01550 -0.07262 0.03844 -0.00116 2 2S 0.19103 0.17944 -0.42000 0.70003 -0.34657 3 2PX -0.00040 -0.01491 0.00826 0.02991 0.01524 4 2PY 0.16754 0.11164 0.11819 -0.01480 -0.04660 5 2PZ 0.05374 -0.08215 -0.05415 -0.17800 0.10412 6 3S -0.28895 0.67431 5.15563 -1.80597 0.04818 7 3PX -0.01194 -0.15472 0.14511 -0.02580 -0.12243 8 3PY -0.33713 0.19732 1.73170 -1.08192 0.20759 9 3PZ 0.40177 -0.20061 -2.48513 0.82260 -0.15598 10 4XX 0.14863 -0.10198 -0.41694 0.18882 0.03292 11 4YY -0.16295 0.13533 0.18318 -0.06540 0.09152 12 4ZZ 0.06706 -0.08177 0.25552 -0.25962 -0.02645 13 4XY 0.00373 -0.26099 0.03249 0.09151 -0.00934 14 4XZ -0.06000 0.06389 -0.04224 0.01422 0.11478 15 4YZ -0.18241 0.07454 -0.00375 0.20707 -0.02306 16 2 C 1S -0.02326 0.00973 0.11875 0.02821 -0.00649 17 2S -0.10698 0.56453 1.18573 0.99087 -0.07957 18 2PX 0.07422 -0.04399 0.09981 0.07358 0.06380 19 2PY 0.00186 0.13492 0.08896 0.18584 -0.01955 20 2PZ 0.02943 -0.08774 -0.16456 0.14918 -0.01146 21 3S 0.59091 -1.25018 -5.40067 -2.42146 0.25879 22 3PX 0.22252 -0.15378 0.33737 0.34009 0.20469 23 3PY 0.62252 -0.74245 -2.55136 -1.23139 0.17498 24 3PZ -0.09558 0.00038 -0.00751 0.18612 0.14349 25 4XX 0.03825 -0.05259 -0.20614 -0.01765 -0.02405 26 4YY -0.37503 -0.04815 0.17921 -0.22752 -0.07171 27 4ZZ 0.34289 -0.04235 -0.10454 -0.02249 0.10898 28 4XY 0.10748 -0.08417 0.16104 0.09431 0.18096 29 4XZ -0.23102 -0.02138 -0.08369 -0.00167 -0.13365 30 4YZ -0.11925 -0.08457 -0.14336 0.14616 0.06635 31 3 C 1S -0.02325 -0.00973 -0.11876 -0.02821 -0.00649 32 2S -0.10694 -0.56453 -1.18576 -0.99086 -0.07966 33 2PX 0.07424 0.04398 -0.09980 -0.07359 0.06380 34 2PY -0.00186 0.13491 0.08896 0.18584 0.01956 35 2PZ 0.02943 0.08775 0.16456 -0.14916 -0.01147 36 3S 0.59066 1.25013 5.40079 2.42146 0.25891 37 3PX 0.22256 0.15378 -0.33730 -0.34011 0.20467 38 3PY -0.62239 -0.74239 -2.55144 -1.23139 -0.17506 39 3PZ -0.09562 -0.00044 0.00737 -0.18615 0.14350 40 4XX 0.03825 0.05258 0.20615 0.01764 -0.02404 41 4YY -0.37502 0.04818 -0.17922 0.22751 -0.07169 42 4ZZ 0.34289 0.04232 0.10454 0.02250 0.10898 43 4XY -0.10748 -0.08417 0.16101 0.09432 -0.18095 44 4XZ -0.23104 0.02139 0.08368 0.00168 -0.13367 45 4YZ 0.11922 -0.08457 -0.14337 0.14615 -0.06637 46 4 C 1S 0.02411 0.01550 0.07262 -0.03844 -0.00117 47 2S 0.19101 -0.17943 0.42001 -0.70000 -0.34666 48 2PX -0.00040 0.01490 -0.00826 -0.02991 0.01524 49 2PY -0.16756 0.11165 0.11817 -0.01482 0.04661 50 2PZ 0.05373 0.08215 0.05416 0.17800 0.10414 51 3S -0.28865 -0.67428 -5.15566 1.80592 0.04834 52 3PX -0.01191 0.15472 -0.14514 0.02583 -0.12244 53 3PY 0.33700 0.19731 1.73159 -1.08187 -0.20766 54 3PZ 0.40166 0.20060 2.48525 -0.82262 -0.15610 55 4XX 0.14859 0.10198 0.41694 -0.18882 0.03293 56 4YY -0.16295 -0.13534 -0.18319 0.06539 0.09150 57 4ZZ 0.06710 0.08178 -0.25551 0.25962 -0.02643 58 4XY -0.00375 -0.26098 0.03250 0.09150 0.00935 59 4XZ -0.06002 -0.06390 0.04224 -0.01423 0.11479 60 4YZ 0.18241 0.07452 -0.00374 0.20706 0.02306 61 5 C 1S -0.00615 0.06104 -0.02320 -0.07572 0.00275 62 2S -0.05901 0.42041 -0.25900 -0.97008 0.24079 63 2PX -0.14088 0.16519 0.31778 0.15701 0.13550 64 2PY -0.03462 -0.11799 -0.02842 0.11916 0.10051 65 2PZ 0.00910 -0.00385 0.07362 -0.11354 0.03144 66 3S 0.13158 -1.94159 2.05305 4.12873 -0.47805 67 3PX -0.07086 -0.00192 1.25011 0.38878 0.51357 68 3PY -0.09518 -0.89610 0.02033 1.29072 -0.26520 69 3PZ 0.23206 0.15536 0.40226 1.40462 -0.44843 70 4XX -0.14915 -0.15690 0.00009 -0.14932 -0.15223 71 4YY -0.01365 -0.33365 -0.00847 0.33396 -0.02872 72 4ZZ 0.23689 0.48321 0.02606 -0.00673 0.10574 73 4XY -0.01536 -0.02468 0.18107 0.20860 0.06516 74 4XZ -0.11134 -0.26081 0.36400 0.17832 0.35915 75 4YZ -0.08046 -0.11997 -0.29179 0.29680 0.02406 76 6 H 1S -0.07239 -0.00977 0.00781 -0.14550 -0.11551 77 2S 0.12885 0.14617 -0.15920 0.34966 -0.08593 78 7 C 1S -0.00615 -0.06104 0.02319 0.07571 0.00275 79 2S -0.05906 -0.42043 0.25903 0.97008 0.24085 80 2PX -0.14087 -0.16517 -0.31778 -0.15703 0.13549 81 2PY 0.03462 -0.11799 -0.02843 0.11916 -0.10050 82 2PZ 0.00910 0.00384 -0.07362 0.11354 0.03145 83 3S 0.13180 1.94159 -2.05309 -4.12869 -0.47835 84 3PX -0.07080 0.00192 -1.25009 -0.38880 0.51365 85 3PY 0.09513 -0.89612 0.02036 1.29077 0.26534 86 3PZ 0.23209 -0.15539 -0.40231 -1.40456 -0.44855 87 4XX -0.14913 0.15690 -0.00008 0.14934 -0.15222 88 4YY -0.01364 0.33365 0.00847 -0.33398 -0.02874 89 4ZZ 0.23687 -0.48322 -0.02607 0.00672 0.10574 90 4XY 0.01535 -0.02467 0.18109 0.20861 -0.06521 91 4XZ -0.11132 0.26083 -0.36398 -0.17832 0.35917 92 4YZ 0.08047 -0.11994 -0.29179 0.29679 -0.02403 93 8 H 1S -0.07238 0.00978 -0.00782 0.14551 -0.11550 94 2S 0.12883 -0.14617 0.15919 -0.34966 -0.08598 95 9 H 1S 0.26754 0.01419 0.10334 -0.08583 0.03627 96 2S 0.10612 0.20147 0.43056 0.24336 0.05741 97 10 H 1S 0.26755 -0.01422 -0.10332 0.08583 0.03628 98 2S 0.10614 -0.20148 -0.43054 -0.24336 0.05739 99 11 C 1S 0.02606 0.04535 -0.00430 0.03851 0.02078 100 2S -0.14500 0.51248 -0.07478 0.32865 0.08813 101 2PX 0.11760 -0.01338 0.17327 0.06033 0.02531 102 2PY -0.01721 0.02861 -0.08096 0.04960 -0.03113 103 2PZ -0.07229 -0.00633 -0.10348 0.01061 -0.01536 104 3S -0.35833 -2.26631 -1.22515 -2.05873 -0.35428 105 3PX 0.25300 0.49675 0.29119 0.21379 0.24754 106 3PY -0.01355 0.73615 -0.07963 0.72383 0.02256 107 3PZ -0.03208 -0.17600 0.06651 -0.50325 -0.09040 108 4XX -0.25605 0.02600 -0.08048 0.10720 -0.05574 109 4YY 0.11645 -0.08925 0.18419 -0.13319 0.06761 110 4ZZ 0.25499 -0.00852 -0.12185 -0.01372 0.01823 111 4XY 0.09996 -0.31207 0.11430 -0.19906 0.05611 112 4XZ 0.06169 -0.04670 -0.01314 0.00458 0.12429 113 4YZ -0.04551 0.08476 -0.11026 0.21859 0.02661 114 12 H 1S -0.09434 0.15838 0.08320 0.12773 0.05009 115 2S 0.05724 0.02536 0.22616 -0.13299 -0.05820 116 13 H 1S 0.00632 0.19972 0.04867 0.13544 -0.04886 117 2S -0.05812 -0.07531 0.09441 0.14755 -0.01614 118 14 C 1S 0.02606 -0.04535 0.00431 -0.03852 0.02078 119 2S -0.14504 -0.51247 0.07478 -0.32867 0.08808 120 2PX 0.11761 0.01337 -0.17325 -0.06033 0.02531 121 2PY 0.01722 0.02860 -0.08096 0.04959 0.03114 122 2PZ -0.07230 0.00633 0.10347 -0.01060 -0.01536 123 3S -0.35828 2.26633 1.22509 2.05879 -0.35403 124 3PX 0.25299 -0.49678 -0.29115 -0.21383 0.24750 125 3PY 0.01360 0.73614 -0.07963 0.72380 -0.02244 126 3PZ -0.03205 0.17605 -0.06653 0.50331 -0.09038 127 4XX -0.25604 -0.02598 0.08046 -0.10718 -0.05576 128 4YY 0.11646 0.08923 -0.18416 0.13315 0.06764 129 4ZZ 0.25498 0.00851 0.12185 0.01373 0.01822 130 4XY -0.10000 -0.31207 0.11429 -0.19906 -0.05613 131 4XZ 0.06169 0.04667 0.01318 -0.00461 0.12429 132 4YZ 0.04551 0.08476 -0.11027 0.21860 -0.02658 133 15 H 1S -0.09433 -0.15838 -0.08320 -0.12774 0.05007 134 2S 0.05726 -0.02536 -0.22617 0.13300 -0.05819 135 16 H 1S 0.00630 -0.19971 -0.04868 -0.13544 -0.04887 136 2S -0.05811 0.07531 -0.09441 -0.14755 -0.01614 137 17 O 1S 0.00332 0.00044 -0.01322 -0.00946 -0.04092 138 2S 0.21054 -0.17693 -0.31402 -0.14259 -0.77763 139 2PX 0.05139 -0.00649 -0.04331 -0.01868 0.02178 140 2PY 0.02605 -0.07748 -0.03648 -0.01182 -0.09170 141 2PZ 0.02091 0.02413 0.04790 0.01650 -0.04673 142 3S -0.55686 0.39265 0.81859 -0.01338 2.46318 143 3PX -0.24431 0.13422 0.15221 -0.27173 0.22396 144 3PY -0.14119 0.23050 0.35024 0.19529 1.06458 145 3PZ -0.14830 -0.17975 -0.12372 -0.00286 0.18812 146 4XX -0.15615 -0.19500 -0.01558 0.04726 -0.12995 147 4YY 0.09210 -0.02713 0.17254 0.19653 0.45210 148 4ZZ 0.09224 0.19083 -0.19628 -0.23569 -0.48285 149 4XY -0.19607 0.07757 0.25482 0.00359 0.03803 150 4XZ -0.06752 -0.32007 -0.09901 -0.15791 0.01588 151 4YZ -0.26747 -0.07374 0.01200 -0.00116 0.20208 152 18 O 1S 0.00332 -0.00044 0.01321 0.00947 -0.04092 153 2S 0.21053 0.17691 0.31401 0.14264 -0.77766 154 2PX 0.05139 0.00648 0.04332 0.01867 0.02177 155 2PY -0.02605 -0.07748 -0.03648 -0.01182 0.09171 156 2PZ 0.02091 -0.02413 -0.04790 -0.01650 -0.04673 157 3S -0.55685 -0.39263 -0.81854 0.01319 2.46327 158 3PX -0.24431 -0.13422 -0.15223 0.27173 0.22402 159 3PY 0.14118 0.23050 0.35021 0.19536 -1.06460 160 3PZ -0.14831 0.17976 0.12370 0.00285 0.18813 161 4XX -0.15614 0.19500 0.01557 -0.04725 -0.12996 162 4YY 0.09212 0.02712 -0.17250 -0.19655 0.45212 163 4ZZ 0.09221 -0.19081 0.19625 0.23572 -0.48284 164 4XY 0.19605 0.07757 0.25486 0.00358 -0.03808 165 4XZ -0.06752 0.32006 0.09900 0.15793 0.01592 166 4YZ 0.26747 -0.07375 0.01203 -0.00113 -0.20209 167 19 C 1S -0.00872 0.00000 0.00000 0.00000 0.05901 168 2S -0.05182 0.00001 -0.00002 0.00001 -0.48957 169 2PX 0.00406 0.00000 -0.00001 0.00001 -0.39066 170 2PY 0.00000 0.05985 0.09056 0.19303 0.00000 171 2PZ -0.03971 0.00000 0.00001 -0.00001 0.35033 172 3S 0.39366 -0.00003 0.00000 0.00008 -1.72485 173 3PX 0.23270 -0.00001 0.00002 0.00003 -0.66082 174 3PY 0.00000 -0.05938 0.15725 0.28552 0.00000 175 3PZ 0.08464 -0.00001 0.00002 -0.00002 0.46158 176 4XX 0.40041 -0.00001 0.00003 0.00000 -0.08780 177 4YY 0.00970 -0.00001 0.00000 0.00001 0.19494 178 4ZZ -0.40989 0.00002 -0.00003 -0.00001 0.02630 179 4XY 0.00000 0.00729 0.23246 0.19030 -0.00001 180 4XZ 0.08941 -0.00001 0.00001 -0.00001 0.50731 181 4YZ 0.00001 0.18991 -0.07486 -0.29835 -0.00001 182 20 H 1S -0.21740 0.00001 -0.00001 0.00000 0.03317 183 2S 0.13973 -0.00001 0.00002 0.00000 0.02948 184 21 H 1S 0.14408 0.00000 0.00001 0.00000 0.10708 185 2S -0.17469 0.00002 -0.00001 -0.00001 -0.00234 186 22 H 1S -0.14798 -0.04498 0.02567 -0.11721 0.03022 187 2S -0.14245 -0.01461 -0.71872 0.43076 0.08460 188 23 H 1S -0.14797 0.04498 -0.02568 0.11721 0.03021 189 2S -0.14249 0.01461 0.71871 -0.43077 0.08456 166 167 168 169 170 V V V V V Eigenvalues -- 2.66728 2.67462 2.69678 2.69986 2.70300 1 1 C 1S 0.03785 0.04542 0.04599 -0.01120 -0.02316 2 2S 0.04276 0.29940 0.14415 -0.11482 -0.06684 3 2PX -0.02077 -0.01950 -0.00096 0.00061 -0.00045 4 2PY -0.14097 0.11966 -0.09974 -0.04519 -0.07651 5 2PZ 0.07136 0.14146 0.02802 -0.01181 -0.08702 6 3S -2.26334 -1.10315 -2.08875 0.93989 0.50055 7 3PX -0.14931 0.00385 -0.13287 -0.04310 0.01643 8 3PY -0.77671 0.14839 -0.89715 0.41647 -0.04395 9 3PZ 0.81208 0.68137 0.77716 -0.49287 -0.33115 10 4XX 0.30893 0.24449 0.22790 -0.02392 -0.14561 11 4YY -0.26350 0.06438 -0.13892 -0.08308 -0.00261 12 4ZZ -0.05638 -0.40924 -0.04441 0.08886 0.14589 13 4XY -0.12733 0.00883 0.14202 0.17347 -0.02237 14 4XZ 0.05208 -0.03100 0.13052 0.22371 -0.09707 15 4YZ 0.20888 -0.24861 0.11786 -0.00029 0.12798 16 2 C 1S -0.03933 0.00373 -0.00506 0.02157 0.00344 17 2S -0.45799 0.01758 -0.31754 0.35081 0.11737 18 2PX -0.00673 0.07955 0.07390 -0.06066 0.15685 19 2PY -0.01768 0.02921 -0.07674 0.05586 0.00068 20 2PZ -0.00497 0.25269 0.11344 -0.05539 -0.07683 21 3S 2.22852 -0.06679 0.46267 -0.94068 -0.28712 22 3PX -0.05326 0.18061 0.88192 -0.12307 0.71171 23 3PY 1.01343 0.03331 0.68337 -0.66608 -0.21246 24 3PZ 0.24232 0.96385 0.13034 0.20819 -0.32056 25 4XX 0.16334 -0.43365 -0.24712 -0.01299 0.32875 26 4YY -0.09011 0.11173 0.17957 -0.04849 -0.03257 27 4ZZ -0.01296 0.34597 0.19340 -0.04100 -0.36390 28 4XY 0.00088 0.07021 0.28044 0.15165 0.33180 29 4XZ -0.12581 -0.30944 -0.01611 0.34011 -0.44934 30 4YZ 0.22109 0.52237 -0.00134 0.08467 -0.11769 31 3 C 1S 0.03933 0.00371 0.00506 -0.02157 0.00344 32 2S 0.45799 0.01740 0.31755 -0.35082 0.11724 33 2PX 0.00677 0.07954 -0.07387 0.06061 0.15688 34 2PY -0.01769 -0.02922 -0.07673 0.05586 -0.00064 35 2PZ 0.00508 0.25270 -0.11346 0.05541 -0.07680 36 3S -2.22851 -0.06582 -0.46271 0.94072 -0.28684 37 3PX 0.05337 0.18057 -0.88181 0.12289 0.71188 38 3PY 1.01340 -0.03378 0.68342 -0.66612 0.21222 39 3PZ -0.24186 0.96396 -0.13042 -0.20818 -0.32058 40 4XX -0.16352 -0.43356 0.24718 0.01292 0.32873 41 4YY 0.09014 0.11172 -0.17957 0.04848 -0.03255 42 4ZZ 0.01312 0.34591 -0.19348 0.04108 -0.36385 43 4XY 0.00082 -0.07018 0.28039 0.15175 -0.33179 44 4XZ 0.12565 -0.30951 0.01606 -0.33997 -0.44945 45 4YZ 0.22087 -0.52249 -0.00129 0.08466 0.11772 46 4 C 1S -0.03783 0.04544 -0.04599 0.01120 -0.02315 47 2S -0.04267 0.29946 -0.14417 0.11484 -0.06679 48 2PX 0.02077 -0.01950 0.00096 -0.00061 -0.00045 49 2PY -0.14101 -0.11961 -0.09972 -0.04521 0.07652 50 2PZ -0.07130 0.14147 -0.02805 0.01182 -0.08701 51 3S 2.26289 -1.10426 2.08888 -0.93997 0.50003 52 3PX 0.14931 0.00379 0.13289 0.04309 0.01641 53 3PY -0.77676 -0.14803 -0.89709 0.41645 0.04421 54 3PZ -0.81186 0.68178 -0.77729 0.49295 -0.33093 55 4XX -0.30882 0.24463 -0.22794 0.02394 -0.14557 56 4YY 0.26352 0.06424 0.13891 0.08308 -0.00260 57 4ZZ 0.05622 -0.40925 0.04446 -0.08888 0.14586 58 4XY -0.12734 -0.00876 0.14202 0.17347 0.02239 59 4XZ -0.05209 -0.03100 -0.13053 -0.22368 -0.09710 60 4YZ 0.20900 0.24854 0.11783 -0.00026 -0.12801 61 5 C 1S 0.03044 -0.05068 -0.02967 0.04116 -0.04019 62 2S 0.46977 -0.15159 -0.42808 0.02234 -0.04601 63 2PX -0.04479 0.01421 -0.11357 0.05415 -0.02236 64 2PY -0.08971 -0.10723 -0.04873 -0.12905 -0.09084 65 2PZ 0.06553 0.06670 -0.03319 0.03492 0.09269 66 3S -2.28051 1.18135 1.50879 -0.66364 0.81622 67 3PX 0.10233 0.17986 -0.12678 0.64163 0.05857 68 3PY -0.99158 -0.15779 -0.15655 -0.36175 -0.00304 69 3PZ -0.85799 0.52112 1.24458 -0.56366 0.17266 70 4XX 0.19917 0.24796 0.04297 0.12024 0.35863 71 4YY -0.22865 -0.14629 -0.06387 -0.52334 -0.12934 72 4ZZ -0.10241 -0.12212 0.18357 0.44671 -0.28020 73 4XY 0.40045 -0.14078 0.10088 0.13078 -0.09040 74 4XZ 0.10350 0.24047 0.05664 0.03017 0.16221 75 4YZ -0.16303 -0.18917 -0.20817 0.31801 -0.01651 76 6 H 1S 0.09779 0.09878 0.06092 -0.32247 0.06352 77 2S -0.28710 0.07258 0.25660 -0.06073 -0.08856 78 7 C 1S -0.03046 -0.05066 0.02967 -0.04115 -0.04021 79 2S -0.46982 -0.15139 0.42808 -0.02233 -0.04609 80 2PX 0.04481 0.01419 0.11357 -0.05415 -0.02240 81 2PY -0.08967 0.10726 -0.04872 -0.12908 0.09082 82 2PZ -0.06550 0.06673 0.03320 -0.03495 0.09268 83 3S 2.28099 1.18043 -1.50869 0.66338 0.81666 84 3PX -0.10223 0.17984 0.12681 -0.64167 0.05841 85 3PY -0.99152 0.15816 -0.15651 -0.36179 0.00296 86 3PZ 0.85813 0.52078 -1.24456 0.56358 0.17297 87 4XX -0.19906 0.24802 -0.04292 -0.12034 0.35860 88 4YY 0.22859 -0.14637 0.06386 0.52337 -0.12921 89 4ZZ 0.10234 -0.12217 -0.18362 -0.44662 -0.28029 90 4XY 0.40051 0.14061 0.10091 0.13073 0.09038 91 4XZ -0.10335 0.24052 -0.05662 -0.03021 0.16225 92 4YZ -0.16294 0.18924 -0.20816 0.31804 0.01665 93 8 H 1S -0.09776 0.09883 -0.06091 0.32245 0.06361 94 2S 0.28712 0.07246 -0.25661 0.06075 -0.08852 95 9 H 1S -0.04645 -0.03536 0.00923 0.01911 -0.00309 96 2S -0.05461 0.00619 -0.27108 0.23785 -0.05376 97 10 H 1S 0.04644 -0.03538 -0.00924 -0.01911 -0.00309 98 2S 0.05462 0.00617 0.27107 -0.23784 -0.05385 99 11 C 1S -0.03021 -0.01647 0.03652 0.00197 0.03909 100 2S -0.09280 -0.05875 0.00647 -0.20651 0.11449 101 2PX -0.07290 -0.04333 -0.05240 0.12144 0.11041 102 2PY -0.04272 0.01472 0.18818 -0.03819 -0.07008 103 2PZ 0.05341 -0.01169 0.02078 -0.02640 -0.06274 104 3S 1.29688 0.35562 -0.23665 -0.00917 -0.74463 105 3PX -0.27807 -0.13250 -0.25020 -0.05676 0.37973 106 3PY -0.35936 0.05279 0.65089 -0.32033 -0.15758 107 3PZ -0.00425 0.13058 0.28588 -0.22625 -0.22621 108 4XX -0.12360 0.04197 0.47050 -0.24894 -0.17188 109 4YY 0.18159 -0.05712 -0.62336 0.12305 0.09433 110 4ZZ -0.08349 -0.00832 0.24562 0.21944 0.10061 111 4XY -0.17155 -0.02732 0.22666 0.16501 0.21749 112 4XZ -0.12425 -0.09220 0.05121 -0.05662 0.31890 113 4YZ 0.06147 0.02613 -0.05493 -0.12036 -0.12553 114 12 H 1S -0.04492 0.00483 -0.02675 -0.19064 -0.03733 115 2S -0.10013 0.07681 0.01867 0.08770 -0.00955 116 13 H 1S 0.08063 -0.01836 -0.19843 0.09335 -0.04624 117 2S -0.05307 -0.07532 0.06375 0.09978 -0.00921 118 14 C 1S 0.03021 -0.01648 -0.03651 -0.00198 0.03910 119 2S 0.09279 -0.05876 -0.00645 0.20647 0.11453 120 2PX 0.07289 -0.04337 0.05242 -0.12147 0.11037 121 2PY -0.04272 -0.01470 0.18819 -0.03821 0.07004 122 2PZ -0.05342 -0.01167 -0.02078 0.02641 -0.06272 123 3S -1.29680 0.35611 0.23651 0.00937 -0.74465 124 3PX 0.27806 -0.13259 0.25027 0.05665 0.37969 125 3PY -0.35937 -0.05266 0.65094 -0.32038 0.15742 126 3PZ 0.00427 0.13056 -0.28588 0.22628 -0.22611 127 4XX 0.12361 0.04192 -0.47054 0.24899 -0.17174 128 4YY -0.18161 -0.05702 0.62339 -0.12305 0.09418 129 4ZZ 0.08350 -0.00839 -0.24560 -0.21948 0.10061 130 4XY -0.17155 0.02742 0.22661 0.16507 -0.21750 131 4XZ 0.12422 -0.09225 -0.05114 0.05655 0.31891 132 4YZ 0.06144 -0.02618 -0.05485 -0.12038 0.12551 133 15 H 1S 0.04493 0.00483 0.02674 0.19065 -0.03730 134 2S 0.10016 0.07676 -0.01867 -0.08770 -0.00957 135 16 H 1S -0.08064 -0.01832 0.19843 -0.09333 -0.04629 136 2S 0.05304 -0.07535 -0.06375 -0.09977 -0.00923 137 17 O 1S 0.02834 0.02100 0.02003 0.00026 0.01998 138 2S -0.00251 0.32617 0.26996 -0.10534 0.21309 139 2PX -0.04824 0.03733 0.02696 -0.03585 -0.01118 140 2PY -0.05726 0.00830 -0.00897 -0.00248 0.02242 141 2PZ -0.02290 -0.00177 -0.00539 0.01262 -0.02173 142 3S -0.05227 -1.12233 -1.06942 0.43841 -0.80436 143 3PX 0.31720 -0.25638 -0.42180 0.31672 -0.04534 144 3PY 0.00237 -0.31036 -0.11375 -0.03847 -0.36678 145 3PZ 0.04193 -0.03354 -0.01278 -0.12435 0.10370 146 4XX -0.05719 0.01362 -0.21401 0.18275 0.08208 147 4YY 0.04274 -0.03460 0.09962 -0.10110 -0.07113 148 4ZZ 0.13583 0.13428 0.20934 -0.10974 0.06505 149 4XY 0.35972 -0.01189 0.08341 -0.03805 -0.04926 150 4XZ 0.33050 0.07080 -0.00456 0.03074 0.25947 151 4YZ -0.07853 0.02162 -0.05591 -0.12913 0.03582 152 18 O 1S -0.02834 0.02101 -0.02002 -0.00027 0.01998 153 2S 0.00259 0.32619 -0.26995 0.10530 0.21315 154 2PX 0.04826 0.03732 -0.02696 0.03585 -0.01117 155 2PY -0.05725 -0.00828 -0.00898 -0.00247 -0.02242 156 2PZ 0.02290 -0.00178 0.00539 -0.01261 -0.02173 157 3S 0.05198 -1.12240 1.06937 -0.43826 -0.80463 158 3PX -0.31728 -0.25626 0.42179 -0.31668 -0.04548 159 3PY 0.00242 0.31037 -0.11371 -0.03854 0.36677 160 3PZ -0.04192 -0.03354 0.01283 0.12430 0.10374 161 4XX 0.05719 0.01360 0.21402 -0.18278 0.08198 162 4YY -0.04272 -0.03459 -0.09963 0.10113 -0.07107 163 4ZZ -0.13582 0.13433 -0.20933 0.10972 0.06512 164 4XY 0.35973 0.01173 0.08344 -0.03809 0.04921 165 4XZ -0.33045 0.07094 0.00461 -0.03079 0.25949 166 4YZ -0.07856 -0.02158 -0.05593 -0.12910 -0.03584 167 19 C 1S 0.00000 -0.01364 0.00000 0.00000 -0.01826 168 2S -0.00002 -0.04372 0.00000 -0.00002 0.12597 169 2PX 0.00001 0.07202 0.00000 -0.00001 0.12383 170 2PY -0.28006 0.00007 -0.10846 -0.08588 0.00000 171 2PZ 0.00000 -0.06990 0.00000 0.00001 -0.08265 172 3S 0.00007 0.68628 0.00001 -0.00002 0.58234 173 3PX 0.00003 0.31356 0.00000 -0.00001 0.09521 174 3PY -0.32655 0.00008 -0.03984 -0.17226 -0.00001 175 3PZ -0.00003 -0.18569 -0.00002 0.00003 -0.27977 176 4XX -0.00003 -0.09926 0.00000 0.00000 -0.10814 177 4YY 0.00002 0.02944 0.00000 0.00001 0.07913 178 4ZZ 0.00002 0.10235 0.00000 0.00000 -0.03259 179 4XY -0.10002 0.00003 -0.01022 -0.22362 -0.00004 180 4XZ -0.00003 -0.18539 -0.00001 0.00003 -0.18522 181 4YZ 0.36268 -0.00008 0.13438 -0.03614 -0.00003 182 20 H 1S 0.00002 0.06607 0.00000 -0.00001 0.04068 183 2S -0.00002 -0.03820 -0.00001 0.00001 -0.11971 184 21 H 1S -0.00001 -0.10016 0.00001 0.00000 0.00596 185 2S 0.00001 0.03124 0.00001 -0.00001 0.03519 186 22 H 1S -0.14792 0.02834 -0.07158 -0.01711 -0.00376 187 2S 0.28954 -0.14988 0.29080 -0.15615 0.08184 188 23 H 1S 0.14793 0.02827 0.07158 0.01711 -0.00377 189 2S -0.28959 -0.14973 -0.29078 0.15614 0.08192 171 172 173 174 175 V V V V V Eigenvalues -- 2.74316 2.81971 2.84354 2.87859 2.88833 1 1 C 1S -0.06642 -0.00213 0.01666 0.00923 -0.00819 2 2S -0.19999 -0.04757 -0.04749 0.26275 0.14023 3 2PX -0.00920 -0.00149 -0.01641 -0.01085 0.03176 4 2PY 0.40144 -0.01082 0.07681 0.56547 0.01282 5 2PZ 0.04871 0.00451 0.12586 0.13759 -0.08243 6 3S 2.37425 -0.01065 -1.76952 -0.21681 1.07668 7 3PX -0.02343 -0.01890 -0.01362 -0.08640 0.22552 8 3PY 1.14285 0.02952 -0.29859 0.93928 0.01946 9 3PZ -0.61052 -0.00409 0.99308 0.99688 -0.67903 10 4XX -0.50710 0.02071 0.11104 -0.04391 -0.09636 11 4YY 0.63332 0.00663 0.11753 0.89888 0.03024 12 4ZZ -0.05226 -0.01623 -0.14109 -0.70394 0.01218 13 4XY 0.02624 -0.01366 0.01712 -0.01137 0.12157 14 4XZ 0.04281 0.01929 0.11020 0.04679 -0.06409 15 4YZ -0.10047 0.02372 0.24377 -0.02400 0.13112 16 2 C 1S -0.05192 -0.00117 -0.05905 -0.00736 0.05888 17 2S -0.34748 -0.14959 -1.09692 -0.22794 0.79420 18 2PX -0.01311 0.04834 -0.19184 0.01519 -0.04613 19 2PY -0.02749 -0.02901 -0.12047 -0.01997 0.06413 20 2PZ -0.17533 0.00964 -0.05316 0.18528 -0.00009 21 3S 1.42105 0.36815 3.82502 0.70044 -3.40225 22 3PX 0.05886 0.05926 -0.99560 0.03117 -0.10742 23 3PY 0.52886 0.12014 1.94242 0.50414 -1.40607 24 3PZ -0.48049 -0.05383 0.06524 1.03001 -0.12719 25 4XX 0.39583 0.04121 0.06312 -0.24351 -0.20140 26 4YY -0.22618 0.04697 0.19070 0.19299 0.02820 27 4ZZ -0.14381 -0.02092 0.07051 0.16842 -0.00659 28 4XY 0.08180 0.09153 -0.25557 0.00230 -0.18731 29 4XZ 0.09174 -0.09813 0.37331 -0.10392 0.32463 30 4YZ -0.10858 -0.00393 0.05743 0.43194 -0.07625 31 3 C 1S 0.05192 -0.00115 0.05905 0.00736 -0.05888 32 2S 0.34748 -0.14940 1.09694 0.22795 -0.79420 33 2PX 0.01311 0.04839 0.19183 -0.01519 0.04614 34 2PY -0.02750 0.02899 -0.12047 -0.01996 0.06413 35 2PZ 0.17533 0.00965 0.05314 -0.18528 0.00010 36 3S -1.42103 0.36742 -3.82507 -0.70048 3.40225 37 3PX -0.05886 0.05953 0.99557 -0.03117 0.10742 38 3PY 0.52883 -0.11978 1.94245 0.50420 -1.40606 39 3PZ 0.48050 -0.05384 -0.06514 -1.02998 0.12713 40 4XX -0.39581 0.04119 -0.06311 0.24351 0.20140 41 4YY 0.22619 0.04694 -0.19072 -0.19302 -0.02820 42 4ZZ 0.14379 -0.02093 -0.07051 -0.16838 0.00659 43 4XY 0.08179 -0.09159 -0.25553 0.00230 -0.18729 44 4XZ -0.09175 -0.09826 -0.37330 0.10392 -0.32464 45 4YZ -0.10857 0.00395 0.05742 0.43194 -0.07626 46 4 C 1S 0.06642 -0.00214 -0.01666 -0.00923 0.00819 47 2S 0.20000 -0.04759 0.04747 -0.26276 -0.14021 48 2PX 0.00919 -0.00149 0.01641 0.01084 -0.03176 49 2PY 0.40145 0.01082 0.07682 0.56548 0.01281 50 2PZ -0.04869 0.00450 -0.12585 -0.13756 0.08243 51 3S -2.37425 -0.01016 1.76956 0.21682 -1.07671 52 3PX 0.02342 -0.01892 0.01362 0.08639 -0.22551 53 3PY 1.14282 -0.02966 -0.29855 0.93933 0.01944 54 3PZ 0.61058 -0.00434 -0.99313 -0.99684 0.67905 55 4XX 0.50710 0.02068 -0.11105 0.04391 0.09636 56 4YY -0.63332 0.00663 -0.11755 -0.89888 -0.03025 57 4ZZ 0.05226 -0.01621 0.14112 0.70394 -0.01218 58 4XY 0.02626 0.01368 0.01713 -0.01135 0.12156 59 4XZ -0.04281 0.01927 -0.11020 -0.04679 0.06409 60 4YZ -0.10051 -0.02366 0.24375 -0.02409 0.13112 61 5 C 1S 0.01857 0.01471 0.08629 -0.00394 -0.06686 62 2S 0.26979 0.00962 0.65839 -0.09819 -0.73328 63 2PX -0.14168 0.16288 -0.08893 0.09899 -0.07647 64 2PY 0.02687 0.10326 0.01432 -0.01268 0.14206 65 2PZ 0.02655 -0.01148 -0.05915 -0.02245 -0.07718 66 3S -1.12972 -0.44572 -4.62284 -0.00345 4.09081 67 3PX -0.23096 0.23671 -0.30657 0.45307 -0.29999 68 3PY -0.02628 0.06143 -0.83183 -0.25026 1.31558 69 3PZ -0.80099 -0.18122 -1.60916 0.11814 1.48457 70 4XX -0.02006 -0.09187 -0.27449 0.08871 -0.14086 71 4YY 0.14456 -0.04664 0.19769 -0.07918 0.43252 72 4ZZ -0.16188 0.14015 0.03522 -0.00221 -0.10832 73 4XY 0.30733 -0.25610 0.21701 -0.19101 0.17590 74 4XZ -0.16666 0.11025 -0.21109 0.19720 -0.25757 75 4YZ 0.07698 0.06423 -0.09836 -0.05517 0.04779 76 6 H 1S -0.01332 -0.04454 0.07685 0.03216 -0.01071 77 2S -0.18543 0.01531 -0.18796 0.03280 0.28693 78 7 C 1S -0.01857 0.01469 -0.08630 0.00394 0.06686 79 2S -0.26980 0.00953 -0.65838 0.09819 0.73326 80 2PX 0.14168 0.16290 0.08891 -0.09900 0.07647 81 2PY 0.02688 -0.10325 0.01433 -0.01268 0.14207 82 2PZ -0.02654 -0.01145 0.05916 0.02245 0.07718 83 3S 1.12970 -0.44490 4.62288 0.00351 -4.09081 84 3PX 0.23095 0.23681 0.30652 -0.45309 0.30002 85 3PY -0.02632 -0.06149 -0.83188 -0.25025 1.31563 86 3PZ 0.80099 -0.18089 1.60913 -0.11814 -1.48449 87 4XX 0.02005 -0.09181 0.27449 -0.08869 0.14085 88 4YY -0.14456 -0.04670 -0.19766 0.07917 -0.43251 89 4ZZ 0.16189 0.14014 -0.03525 0.00220 0.10833 90 4XY 0.30733 0.25617 0.21696 -0.19100 0.17589 91 4XZ 0.16667 0.11030 0.21110 -0.19722 0.25758 92 4YZ 0.07696 -0.06420 -0.09836 -0.05517 0.04778 93 8 H 1S 0.01332 -0.04453 -0.07685 -0.03215 0.01072 94 2S 0.18543 0.01533 0.18795 -0.03280 -0.28692 95 9 H 1S -0.08173 -0.03919 0.05966 0.04566 -0.02137 96 2S -0.14775 0.05741 -0.41790 -0.20893 0.20678 97 10 H 1S 0.08174 -0.03920 -0.05966 -0.04566 0.02137 98 2S 0.14775 0.05748 0.41790 0.20893 -0.20679 99 11 C 1S -0.01061 0.01507 -0.00801 0.00085 0.03114 100 2S -0.22949 0.05185 -0.06203 0.07127 0.12650 101 2PX -0.07793 0.02391 -0.04068 0.00869 0.14541 102 2PY 0.12687 -0.01583 -0.05032 -0.03453 -0.08877 103 2PZ 0.04256 -0.02015 0.02745 0.00681 -0.09643 104 3S 0.94924 -0.28816 1.22511 0.00049 -1.56407 105 3PX -0.47645 0.17729 -0.07995 0.18844 0.67601 106 3PY 0.22085 -0.01599 -0.65925 -0.22093 0.01377 107 3PZ 0.25041 -0.02937 -0.10937 0.02439 -0.21735 108 4XX 0.17800 -0.05362 -0.20460 -0.13774 -0.16192 109 4YY -0.38692 0.04346 0.13309 0.07019 0.24834 110 4ZZ 0.26562 0.03598 0.08272 0.02507 -0.05618 111 4XY -0.10369 0.02646 0.19440 0.08587 0.15222 112 4XZ -0.22625 0.06725 0.10336 0.04713 0.23605 113 4YZ 0.02624 0.00634 -0.13294 -0.04279 -0.02099 114 12 H 1S -0.13981 0.02596 -0.15460 -0.02011 0.11315 115 2S 0.02481 -0.00976 -0.01381 0.00927 0.03792 116 13 H 1S -0.00964 -0.01253 -0.03803 -0.00379 -0.02691 117 2S -0.08114 -0.01775 -0.04360 -0.00308 0.03640 118 14 C 1S 0.01061 0.01507 0.00801 -0.00085 -0.03114 119 2S 0.22950 0.05186 0.06203 -0.07128 -0.12651 120 2PX 0.07793 0.02391 0.04068 -0.00869 -0.14541 121 2PY 0.12688 0.01581 -0.05032 -0.03453 -0.08878 122 2PZ -0.04255 -0.02015 -0.02745 -0.00681 0.09643 123 3S -0.94927 -0.28834 -1.22509 -0.00047 1.56410 124 3PX 0.47646 0.17727 0.07994 -0.18845 -0.67602 125 3PY 0.22087 0.01583 -0.65926 -0.22093 0.01375 126 3PZ -0.25041 -0.02930 0.10934 -0.02440 0.21736 127 4XX -0.17800 -0.05354 0.20460 0.13774 0.16192 128 4YY 0.38692 0.04340 -0.13308 -0.07019 -0.24833 129 4ZZ -0.26561 0.03596 -0.08274 -0.02508 0.05618 130 4XY -0.10371 -0.02642 0.19442 0.08587 0.15224 131 4XZ 0.22626 0.06722 -0.10336 -0.04713 -0.23605 132 4YZ 0.02629 -0.00636 -0.13294 -0.04279 -0.02101 133 15 H 1S 0.13981 0.02599 0.15460 0.02010 -0.11315 134 2S -0.02481 -0.00975 0.01381 -0.00927 -0.03792 135 16 H 1S 0.00963 -0.01252 0.03804 0.00379 0.02691 136 2S 0.08114 -0.01775 0.04360 0.00308 -0.03641 137 17 O 1S 0.00513 -0.05269 -0.01952 0.00460 0.03202 138 2S 0.02931 -0.46873 -0.56851 0.02056 0.62351 139 2PX -0.01675 0.02179 -0.01555 0.00615 0.01770 140 2PY 0.01216 0.04495 -0.03251 -0.00211 -0.01270 141 2PZ 0.00153 0.00028 -0.00657 0.00162 0.02713 142 3S 0.06364 1.77128 1.89326 -0.04824 -2.19774 143 3PX 0.08629 -0.04446 0.23278 0.21059 -0.34098 144 3PY -0.07142 0.47822 0.73611 -0.09962 -0.67105 145 3PZ 0.08286 0.19047 0.22458 -0.16664 -0.28780 146 4XX -0.07907 0.20863 -0.18552 0.16232 -0.08891 147 4YY 0.04978 -0.29126 0.33744 -0.13750 -0.18798 148 4ZZ 0.02952 -0.13643 -0.10568 0.00585 0.29290 149 4XY 0.05428 -0.37484 -0.06996 0.09518 0.26959 150 4XZ 0.18182 -0.47368 -0.12688 -0.02476 0.03964 151 4YZ -0.06049 0.32641 0.20731 -0.05194 -0.31614 152 18 O 1S -0.00513 -0.05268 0.01953 -0.00460 -0.03202 153 2S -0.02929 -0.46863 0.56858 -0.02056 -0.62347 154 2PX 0.01675 0.02180 0.01554 -0.00615 -0.01770 155 2PY 0.01215 -0.04496 -0.03249 -0.00211 -0.01270 156 2PZ -0.00153 0.00028 0.00657 -0.00163 -0.02712 157 3S -0.06370 1.77094 -1.89354 0.04824 2.19759 158 3PX -0.08627 -0.04451 -0.23274 -0.21064 0.34102 159 3PY -0.07138 -0.47809 0.73619 -0.09964 -0.67099 160 3PZ -0.08289 0.19044 -0.22463 0.16667 0.28778 161 4XX 0.07909 0.20866 0.18549 -0.16234 0.08891 162 4YY -0.04979 -0.29132 -0.33737 0.13751 0.18799 163 4ZZ -0.02954 -0.13641 0.10570 -0.00584 -0.29290 164 4XY 0.05429 0.37485 -0.07005 0.09519 0.26955 165 4XZ -0.18181 -0.47365 0.12698 0.02475 -0.03960 166 4YZ -0.06049 -0.32639 0.20739 -0.05195 -0.31611 167 19 C 1S 0.00000 0.06243 -0.00001 0.00000 0.00000 168 2S 0.00000 -0.26078 0.00003 0.00000 0.00000 169 2PX 0.00001 -0.24350 0.00002 0.00000 0.00001 170 2PY -0.10926 0.00004 0.55064 -0.13774 -0.62514 171 2PZ 0.00000 0.24010 -0.00002 0.00001 -0.00001 172 3S 0.00005 -1.65338 0.00015 -0.00005 0.00011 173 3PX 0.00002 -0.17254 -0.00001 -0.00001 0.00004 174 3PY -0.03422 0.00003 0.42675 -0.22505 -0.47171 175 3PZ 0.00000 0.17971 -0.00002 0.00000 0.00000 176 4XX 0.00000 0.50993 -0.00007 0.00001 -0.00001 177 4YY 0.00001 -0.86125 0.00011 -0.00002 0.00003 178 4ZZ -0.00001 0.46028 -0.00005 0.00001 -0.00002 179 4XY -0.00524 0.00006 0.50866 -0.16650 -0.44802 180 4XZ -0.00001 -0.01337 0.00001 0.00000 -0.00001 181 4YZ 0.06009 -0.00002 -0.28492 0.11250 0.41419 182 20 H 1S 0.00000 -0.05435 0.00001 0.00000 0.00000 183 2S 0.00000 0.23924 -0.00004 0.00000 0.00000 184 21 H 1S 0.00000 -0.06194 0.00001 0.00000 0.00000 185 2S 0.00000 0.22819 -0.00002 0.00001 -0.00002 186 22 H 1S 0.11978 0.02766 -0.11668 -0.10161 -0.04896 187 2S -0.29832 -0.00794 0.26160 0.11127 -0.09552 188 23 H 1S -0.11978 0.02769 0.11667 0.10161 0.04896 189 2S 0.29832 -0.00802 -0.26159 -0.11127 0.09551 176 177 178 179 180 V V V V V Eigenvalues -- 2.93728 2.97039 3.14581 4.02867 4.18226 1 1 C 1S -0.00600 0.03737 0.01068 0.04076 -0.16175 2 2S 0.00135 0.05802 -0.22842 -0.39006 1.15670 3 2PX -0.02232 -0.00037 -0.02481 -0.00256 0.00990 4 2PY 0.02468 0.01552 -0.06121 -0.05010 0.06184 5 2PZ 0.01653 0.03294 0.08450 -0.00556 -0.01000 6 3S 0.04399 -1.42071 -1.30957 -0.05864 0.25836 7 3PX -0.01225 -0.06633 -0.09245 -0.06042 -0.01920 8 3PY -0.06070 0.00220 -0.35762 0.06529 -0.10725 9 3PZ -0.00093 1.09511 0.61213 -0.06712 0.14138 10 4XX 0.01598 0.16005 0.12124 0.18073 -0.64816 11 4YY -0.04880 -0.00785 -0.10701 0.19088 -0.62413 12 4ZZ -0.00054 -0.08990 0.09347 0.19968 -0.63636 13 4XY -0.00293 0.07654 -0.03781 -0.00623 -0.00460 14 4XZ 0.03792 0.03677 0.06470 0.04430 0.00244 15 4YZ -0.00255 -0.82988 -0.05904 0.02091 0.04124 16 2 C 1S -0.00728 -0.04249 -0.06413 -0.04908 -0.15475 17 2S -0.13785 -0.08264 -1.05916 0.26778 0.77939 18 2PX 0.01887 -0.05551 -0.06629 -0.02905 0.02053 19 2PY -0.03458 0.04488 -0.11812 -0.01153 -0.00887 20 2PZ 0.02100 0.20129 -0.04505 -0.03319 0.01205 21 3S 0.59087 1.29838 3.93797 0.30307 0.56231 22 3PX 0.09271 -0.19343 -0.53066 0.10196 -0.01500 23 3PY 0.24180 0.52156 1.85053 0.06906 0.16777 24 3PZ -0.19865 0.58030 -0.30739 -0.10435 -0.02489 25 4XX -0.00151 -0.20749 0.20889 -0.12198 -0.46322 26 4YY -0.02836 -0.35581 0.02766 -0.20112 -0.64356 27 4ZZ 0.06007 0.52024 0.11369 -0.17381 -0.45791 28 4XY 0.08828 -0.08041 -0.01978 0.02856 0.01762 29 4XZ -0.11262 0.04639 -0.01197 -0.00003 -0.02174 30 4YZ -0.03757 0.12407 -0.09843 -0.03716 -0.00025 31 3 C 1S -0.00729 0.04249 0.06413 -0.04908 -0.15475 32 2S -0.13785 0.08264 1.05918 0.26778 0.77942 33 2PX 0.01886 0.05551 0.06629 -0.02905 0.02054 34 2PY 0.03458 0.04489 -0.11812 0.01154 0.00886 35 2PZ 0.02099 -0.20129 0.04504 -0.03320 0.01206 36 3S 0.59085 -1.29836 -3.93802 0.30296 0.56218 37 3PX 0.09266 0.19343 0.53066 0.10199 -0.01498 38 3PY -0.24177 0.52160 1.85051 -0.06901 -0.16770 39 3PZ -0.19868 -0.58028 0.30750 -0.10439 -0.02490 40 4XX -0.00150 0.20749 -0.20889 -0.12197 -0.46323 41 4YY -0.02838 0.35580 -0.02765 -0.20112 -0.64355 42 4ZZ 0.06008 -0.52023 -0.11371 -0.17381 -0.45790 43 4XY -0.08825 -0.08041 -0.01979 -0.02856 -0.01762 44 4XZ -0.11259 -0.04640 0.01197 -0.00004 -0.02174 45 4YZ 0.03757 0.12412 -0.09842 0.03717 0.00024 46 4 C 1S -0.00600 -0.03737 -0.01068 0.04077 -0.16175 47 2S 0.00134 -0.05803 0.22840 -0.39017 1.15671 48 2PX -0.02232 0.00037 0.02481 -0.00255 0.00990 49 2PY -0.02468 0.01553 -0.06120 0.05008 -0.06184 50 2PZ 0.01653 -0.03294 -0.08450 -0.00556 -0.01001 51 3S 0.04402 1.42073 1.30959 -0.05851 0.25840 52 3PX -0.01224 0.06633 0.09245 -0.06044 -0.01919 53 3PY 0.06069 0.00226 -0.35759 -0.06532 0.10724 54 3PZ -0.00095 -1.09512 -0.61217 -0.06722 0.14136 55 4XX 0.01598 -0.16005 -0.12125 0.18076 -0.64816 56 4YY -0.04881 0.00793 0.10702 0.19095 -0.62413 57 4ZZ -0.00053 0.08983 -0.09347 0.19974 -0.63636 58 4XY 0.00293 0.07654 -0.03781 0.00624 0.00460 59 4XZ 0.03791 -0.03675 -0.06469 0.04430 0.00243 60 4YZ 0.00256 -0.82988 -0.05903 -0.02092 -0.04123 61 5 C 1S 0.05454 0.01427 0.10417 -0.04910 -0.11095 62 2S -0.13139 0.11770 0.47548 0.45800 0.68061 63 2PX 0.38459 -0.03778 0.33464 0.05574 0.02689 64 2PY 0.11892 0.00205 0.17042 0.05229 0.00521 65 2PZ -0.11257 -0.02460 -0.12743 -0.02192 -0.01051 66 3S -1.40027 -0.85692 -5.27362 -0.88611 0.33916 67 3PX 0.69289 -0.04883 0.79667 0.51899 -0.23924 68 3PY 0.25006 -0.45930 -0.35248 0.09605 -0.02648 69 3PZ -0.44352 0.00936 -2.01406 -0.22474 0.03250 70 4XX -0.40874 -0.08366 -0.64511 -0.25574 -0.47359 71 4YY 0.23226 -0.00251 0.40018 -0.16650 -0.37866 72 4ZZ 0.23781 0.08805 0.17601 -0.17773 -0.44068 73 4XY -0.23911 0.23616 -0.18562 0.04601 -0.06585 74 4XZ 0.39527 -0.00670 0.26565 0.06222 0.01870 75 4YZ 0.09776 -0.05102 0.07601 -0.01627 -0.02289 76 6 H 1S -0.04754 0.03131 -0.01598 0.05834 0.05027 77 2S 0.01959 0.05850 -0.15436 0.01687 -0.08444 78 7 C 1S 0.05454 -0.01427 -0.10418 -0.04910 -0.11095 79 2S -0.13140 -0.11770 -0.47548 0.45799 0.68055 80 2PX 0.38457 0.03780 -0.33465 0.05575 0.02689 81 2PY -0.11892 0.00204 0.17042 -0.05229 -0.00521 82 2PZ -0.11257 0.02460 0.12743 -0.02192 -0.01051 83 3S -1.40024 0.85688 5.27369 -0.88607 0.33940 84 3PX 0.69287 0.04886 -0.79673 0.51903 -0.23934 85 3PY -0.25007 -0.45931 -0.35254 -0.09606 0.02644 86 3PZ -0.44348 -0.00939 2.01403 -0.22473 0.03260 87 4XX -0.40876 0.08364 0.64513 -0.25573 -0.47356 88 4YY 0.23228 0.00252 -0.40019 -0.16650 -0.37864 89 4ZZ 0.23782 -0.08805 -0.17603 -0.17773 -0.44066 90 4XY 0.23906 0.23617 -0.18562 -0.04601 0.06585 91 4XZ 0.39522 0.00673 -0.26564 0.06222 0.01869 92 4YZ -0.09776 -0.05102 0.07599 0.01627 0.02289 93 8 H 1S -0.04754 -0.03131 0.01598 0.05834 0.05027 94 2S 0.01960 -0.05850 0.15435 0.01686 -0.08441 95 9 H 1S 0.01733 -0.14762 -0.00022 0.02835 0.11248 96 2S 0.07223 0.03761 -0.40039 0.00094 -0.10933 97 10 H 1S 0.01733 0.14762 0.00022 0.02835 0.11248 98 2S 0.07224 -0.03761 0.40040 0.00094 -0.10932 99 11 C 1S 0.02523 0.00520 -0.03799 -0.09290 -0.21267 100 2S 0.09060 0.01113 -0.16364 0.71506 1.26038 101 2PX 0.02773 -0.00023 -0.11095 -0.01141 0.02164 102 2PY -0.03269 -0.01101 0.04429 -0.02596 -0.01746 103 2PZ -0.02872 -0.00256 0.08576 -0.01725 0.00205 104 3S -0.50439 0.15619 1.93675 0.04139 0.62342 105 3PX 0.33356 0.16497 -0.79169 0.22252 0.03859 106 3PY -0.00285 -0.22722 -0.40740 0.00999 0.05543 107 3PZ 0.00243 -0.06473 -0.08152 0.02270 -0.06763 108 4XX -0.09654 -0.03835 0.08867 -0.42933 -0.82316 109 4YY 0.06628 0.10605 -0.16438 -0.33731 -0.72621 110 4ZZ 0.08831 -0.04798 0.01323 -0.38990 -0.84233 111 4XY 0.02827 -0.02802 -0.00787 0.00360 -0.04100 112 4XZ 0.04034 0.12775 -0.07727 0.00327 -0.01993 113 4YZ 0.02282 -0.00299 -0.05410 0.01942 0.01128 114 12 H 1S 0.04046 0.01360 -0.18522 0.07809 0.07101 115 2S 0.00341 -0.06083 -0.03997 -0.08882 -0.21073 116 13 H 1S -0.00125 -0.02759 -0.00096 0.03549 0.09796 117 2S -0.06843 -0.01433 0.06624 -0.15384 -0.19975 118 14 C 1S 0.02523 -0.00520 0.03798 -0.09290 -0.21267 119 2S 0.09060 -0.01113 0.16364 0.71506 1.26043 120 2PX 0.02774 0.00023 0.11095 -0.01141 0.02164 121 2PY 0.03270 -0.01101 0.04429 0.02596 0.01746 122 2PZ -0.02872 0.00256 -0.08576 -0.01725 0.00205 123 3S -0.50441 -0.15621 -1.93675 0.04139 0.62334 124 3PX 0.33359 -0.16495 0.79169 0.22251 0.03864 125 3PY 0.00288 -0.22723 -0.40739 -0.00999 -0.05546 126 3PZ 0.00242 0.06472 0.08148 0.02270 -0.06762 127 4XX -0.09655 0.03835 -0.08867 -0.42932 -0.82318 128 4YY 0.06630 -0.10605 0.16438 -0.33730 -0.72623 129 4ZZ 0.08830 0.04799 -0.01324 -0.38990 -0.84235 130 4XY -0.02828 -0.02801 -0.00787 -0.00360 0.04100 131 4XZ 0.04036 -0.12775 0.07727 0.00327 -0.01993 132 4YZ -0.02282 -0.00300 -0.05409 -0.01942 -0.01128 133 15 H 1S 0.04047 -0.01360 0.18521 0.07809 0.07102 134 2S 0.00341 0.06083 0.03996 -0.08882 -0.21073 135 16 H 1S -0.00125 0.02759 0.00096 0.03549 0.09796 136 2S -0.06843 0.01433 -0.06623 -0.15384 -0.19977 137 17 O 1S -0.00925 0.00505 0.01581 -0.36599 0.08710 138 2S -0.19303 -0.05571 -0.61130 -0.39869 0.08842 139 2PX -0.05784 0.01112 -0.03065 -0.05766 0.05123 140 2PY 0.05001 -0.02629 0.02000 -0.11147 0.02813 141 2PZ 0.02175 -0.00574 0.00472 -0.00220 -0.01153 142 3S 0.56841 0.11744 1.85967 4.55138 -1.02916 143 3PX 1.35461 -0.10902 1.72759 0.32611 -0.04964 144 3PY -0.37049 0.21759 0.03396 0.87296 -0.16693 145 3PZ -0.60731 0.05312 -0.57758 0.03566 -0.01028 146 4XX 0.58613 -0.12613 0.69828 -1.08017 0.32581 147 4YY -0.42526 0.15471 -0.25127 -1.11997 0.24852 148 4ZZ -0.12002 0.03934 -0.03106 -1.26170 0.30784 149 4XY 0.57976 0.06583 0.44640 -0.01872 0.05896 150 4XZ -0.19931 -0.01073 -0.20944 -0.08321 -0.02876 151 4YZ -0.31594 0.00452 -0.23466 0.08943 -0.03579 152 18 O 1S -0.00925 -0.00505 -0.01581 -0.36600 0.08712 153 2S -0.19302 0.05569 0.61130 -0.39870 0.08847 154 2PX -0.05784 -0.01112 0.03065 -0.05767 0.05124 155 2PY -0.05001 -0.02629 0.02000 0.11147 -0.02814 156 2PZ 0.02175 0.00574 -0.00472 -0.00220 -0.01153 157 3S 0.56837 -0.11740 -1.85966 4.55148 -1.02955 158 3PX 1.35457 0.10906 -1.72763 0.32613 -0.04971 159 3PY 0.37051 0.21759 0.03392 -0.87296 0.16699 160 3PZ -0.60728 -0.05313 0.57756 0.03567 -0.01027 161 4XX 0.58613 0.12615 -0.69833 -1.08019 0.32588 162 4YY -0.42526 -0.15471 0.25130 -1.12000 0.24861 163 4ZZ -0.12002 -0.03935 0.03107 -1.26173 0.30793 164 4XY -0.57973 0.06582 0.44640 0.01872 -0.05895 165 4XZ -0.19929 0.01073 0.20943 -0.08320 -0.02875 166 4YZ 0.31594 0.00453 -0.23465 -0.08943 0.03579 167 19 C 1S -0.05896 0.00000 0.00000 -0.11557 0.09174 168 2S 0.09367 0.00000 0.00001 0.92833 -0.49119 169 2PX 0.24881 0.00000 0.00000 -0.12781 0.06089 170 2PY 0.00000 0.09007 -0.25957 0.00000 0.00000 171 2PZ -0.24972 0.00000 0.00001 0.08126 -0.02341 172 3S 1.94920 0.00001 -0.00005 -1.94063 0.04126 173 3PX 0.41661 -0.00001 -0.00003 -0.58753 -0.03572 174 3PY -0.00001 0.09992 -0.77047 -0.00001 0.00001 175 3PZ -0.36774 -0.00001 0.00001 0.56854 -0.11486 176 4XX -0.17820 -0.00001 0.00000 -0.54008 0.35234 177 4YY 0.34451 0.00001 0.00000 -0.36539 0.31144 178 4ZZ -0.09855 0.00000 0.00000 -0.51922 0.35173 179 4XY -0.00001 0.10942 -0.26775 0.00000 0.00000 180 4XZ -0.20498 0.00000 0.00000 0.04963 0.01454 181 4YZ 0.00000 -0.02794 0.26384 0.00000 0.00000 182 20 H 1S -0.01817 0.00000 0.00000 0.21014 -0.07841 183 2S -0.09306 0.00000 -0.00001 0.01564 0.00697 184 21 H 1S -0.09699 0.00000 0.00001 0.22329 -0.03547 185 2S -0.08689 0.00000 0.00000 -0.08552 0.06939 186 22 H 1S -0.00393 0.32509 0.04177 -0.01295 0.07227 187 2S -0.01186 0.07054 0.13541 0.08118 -0.20300 188 23 H 1S -0.00393 -0.32509 -0.04177 -0.01294 0.07226 189 2S -0.01188 -0.07054 -0.13540 0.08115 -0.20301 181 182 183 184 185 V V V V V Eigenvalues -- 4.20413 4.27530 4.29375 4.41846 4.42206 1 1 C 1S -0.06590 -0.20703 -0.00595 -0.23727 0.27287 2 2S 0.44283 1.18383 0.00775 1.12120 -1.48805 3 2PX -0.04206 0.00081 -0.00343 0.01451 -0.00376 4 2PY -0.07856 0.03666 -0.01104 -0.00113 0.23395 5 2PZ 0.04620 0.06961 -0.02079 0.11149 -0.09881 6 3S -0.95466 0.56905 0.07191 1.09815 -1.25272 7 3PX -0.03665 -0.01416 0.02179 -0.05108 0.02480 8 3PY -0.21231 0.05989 -0.01683 0.10444 -0.31789 9 3PZ 0.77197 -0.11272 -0.02682 -0.44366 -0.09367 10 4XX -0.20619 -0.77287 -0.01696 -0.87806 1.02784 11 4YY -0.37609 -0.72943 -0.01229 -0.77393 1.27629 12 4ZZ -0.31217 -0.82232 0.01032 -0.89604 1.04303 13 4XY 0.00996 0.00136 0.02269 -0.00268 0.01115 14 4XZ 0.04428 0.00254 -0.04761 0.03923 0.00027 15 4YZ -0.01068 0.00312 0.02865 -0.00095 -0.00584 16 2 C 1S -0.08137 -0.00237 -0.07315 0.09680 0.12921 17 2S -0.48346 -0.10966 0.46199 -0.52156 -0.03068 18 2PX -0.10211 -0.02040 -0.06606 -0.01529 -0.02472 19 2PY -0.04386 0.00055 -0.00756 0.01890 0.08227 20 2PZ -0.01215 0.03046 -0.00257 0.02636 -0.02770 21 3S 2.87900 0.17113 0.27421 -0.60339 -1.21429 22 3PX -0.30024 0.02753 0.26389 0.06579 -0.02442 23 3PY 1.43492 0.11834 -0.07041 -0.11711 -0.80184 24 3PZ 0.03609 -0.00480 -0.12053 -0.20778 0.00955 25 4XX 0.05962 0.00157 -0.29676 0.33802 0.33753 26 4YY -0.06942 0.01660 -0.30745 0.37906 0.30468 27 4ZZ -0.02887 0.10306 -0.26919 0.43760 0.20352 28 4XY -0.03982 -0.02894 -0.05894 0.01853 -0.01359 29 4XZ 0.01136 0.01716 0.10929 -0.01235 0.02765 30 4YZ 0.01012 0.05078 -0.02400 0.04602 -0.05344 31 3 C 1S 0.08139 -0.00239 -0.07315 0.09701 -0.12904 32 2S 0.48335 -0.10971 0.46199 -0.52160 0.02977 33 2PX 0.10210 -0.02041 -0.06606 -0.01533 0.02469 34 2PY -0.04386 -0.00054 0.00756 -0.01903 0.08224 35 2PZ 0.01216 0.03046 -0.00257 0.02631 0.02775 36 3S -2.87902 0.17153 0.27422 -0.60542 1.21324 37 3PX 0.30024 0.02750 0.26389 0.06575 0.02455 38 3PY 1.43488 -0.11854 0.07042 0.11845 -0.80165 39 3PZ -0.03602 -0.00481 -0.12053 -0.20777 -0.00996 40 4XX -0.05957 0.00156 -0.29676 0.33858 -0.33693 41 4YY 0.06950 0.01658 -0.30746 0.37956 -0.30401 42 4ZZ 0.02894 0.10303 -0.26920 0.43791 -0.20276 43 4XY -0.03981 0.02894 0.05893 -0.01851 -0.01362 44 4XZ -0.01135 0.01716 0.10930 -0.01231 -0.02767 45 4YZ 0.01011 -0.05079 0.02400 -0.04593 -0.05352 46 4 C 1S 0.06588 -0.20704 -0.00595 -0.23679 -0.27327 47 2S -0.44269 1.18392 0.00774 1.11856 1.48992 48 2PX 0.04205 0.00080 -0.00343 0.01451 0.00378 49 2PY -0.07856 -0.03665 0.01104 0.00071 0.23395 50 2PZ -0.04619 0.06962 -0.02079 0.11132 0.09901 51 3S 0.95473 0.56897 0.07190 1.09589 1.25458 52 3PX 0.03666 -0.01418 0.02179 -0.05105 -0.02488 53 3PY -0.21229 -0.05986 0.01683 -0.10383 -0.31807 54 3PZ -0.77200 -0.11262 -0.02682 -0.44381 0.09290 55 4XX 0.20610 -0.77292 -0.01695 -0.87626 -1.02931 56 4YY 0.37601 -0.72951 -0.01228 -0.77168 -1.27758 57 4ZZ 0.31206 -0.82238 0.01032 -0.89419 -1.04454 58 4XY 0.00996 -0.00136 -0.02269 0.00266 0.01116 59 4XZ -0.04427 0.00255 -0.04761 0.03924 -0.00020 60 4YZ -0.01067 -0.00311 -0.02866 0.00096 -0.00585 61 5 C 1S -0.05929 -0.00926 -0.26561 0.12460 0.05879 62 2S 1.24977 0.25853 1.29724 -0.56431 -0.42886 63 2PX 0.11885 0.01244 0.03220 0.00837 0.04732 64 2PY -0.04352 0.05275 -0.00658 0.03023 0.01559 65 2PZ -0.03294 0.02190 -0.05704 0.04514 0.00345 66 3S -4.31433 -0.19572 0.89695 -0.87709 -0.32708 67 3PX 1.35083 0.17452 0.20872 0.24727 0.68874 68 3PY -0.64005 -0.12449 0.11635 0.07131 0.13354 69 3PZ -1.76226 -0.30515 0.07522 -0.25129 0.00245 70 4XX -0.65357 -0.12445 -1.02826 0.49733 0.26379 71 4YY -0.50675 -0.06710 -0.86139 0.42866 0.26157 72 4ZZ -0.42262 -0.08882 -1.01764 0.44403 0.25716 73 4XY 0.03742 0.01072 -0.03774 0.05048 0.06099 74 4XZ 0.07725 0.03155 0.03214 -0.03757 -0.01066 75 4YZ -0.02998 0.00699 -0.00603 0.02734 0.03223 76 6 H 1S 0.10134 -0.02149 0.11265 -0.03751 -0.01634 77 2S -0.35890 -0.13314 -0.24138 0.06169 0.09470 78 7 C 1S 0.05930 -0.00927 -0.26561 0.12470 -0.05858 79 2S -1.24978 0.25869 1.29724 -0.56501 0.42792 80 2PX -0.11885 0.01245 0.03221 0.00846 -0.04730 81 2PY -0.04354 -0.05275 0.00658 -0.03025 0.01554 82 2PZ 0.03294 0.02190 -0.05704 0.04514 -0.00337 83 3S 4.31429 -0.19620 0.89692 -0.87774 0.32554 84 3PX -1.35085 0.17468 0.20876 0.24851 -0.68830 85 3PY -0.64010 0.12457 -0.11636 -0.07152 0.13341 86 3PZ 1.76215 -0.30537 0.07520 -0.25127 -0.00290 87 4XX 0.65359 -0.12455 -1.02827 0.49776 -0.26295 88 4YY 0.50676 -0.06717 -0.86139 0.42908 -0.26085 89 4ZZ 0.42262 -0.08888 -1.01764 0.44445 -0.25641 90 4XY 0.03741 -0.01073 0.03774 -0.05059 0.06090 91 4XZ -0.07724 0.03156 0.03214 -0.03758 0.01060 92 4YZ -0.02998 -0.00699 0.00603 -0.02740 0.03219 93 8 H 1S -0.10134 -0.02148 0.11265 -0.03753 0.01628 94 2S 0.35887 -0.13319 -0.24138 0.06187 -0.09461 95 9 H 1S -0.02219 -0.00216 0.02694 -0.03103 0.06428 96 2S -0.28894 0.04880 -0.09928 0.09842 0.17126 97 10 H 1S 0.02218 -0.00216 0.02693 -0.03093 -0.06433 98 2S 0.28898 0.04876 -0.09928 0.09871 -0.17108 99 11 C 1S 0.02257 0.11873 0.22024 0.06620 -0.14775 100 2S -0.60209 -0.52230 -1.07974 -0.19954 0.91455 101 2PX -0.03096 -0.02143 -0.05904 -0.01324 0.05554 102 2PY -0.01273 -0.01115 0.00213 -0.01914 0.04293 103 2PZ 0.06569 0.02202 0.00718 0.03462 0.01037 104 3S 1.48165 -0.62166 -1.19923 -0.33014 0.30906 105 3PX -0.79199 0.11272 0.20835 0.06152 0.04794 106 3PY -0.49799 0.00953 -0.08977 0.00462 0.06152 107 3PZ -0.11090 -0.11644 0.03686 -0.16246 -0.39906 108 4XX 0.24692 0.42514 0.82014 0.20429 -0.57951 109 4YY 0.22045 0.38621 0.72655 0.20147 -0.65543 110 4ZZ 0.22042 0.42152 0.84957 0.20026 -0.58643 111 4XY 0.02342 -0.00528 -0.01788 0.02948 -0.03330 112 4XZ -0.04488 0.02779 -0.03272 0.05621 -0.01655 113 4YZ -0.02371 0.00669 0.01138 -0.00579 0.02601 114 12 H 1S -0.16674 -0.02251 -0.04021 -0.00958 0.00330 115 2S 0.01339 0.05540 0.28651 -0.05575 -0.25710 116 13 H 1S -0.01622 -0.02178 -0.04729 -0.00760 0.10839 117 2S 0.22318 0.11323 0.14387 0.09345 -0.09137 118 14 C 1S -0.02254 0.11874 0.22024 0.06597 0.14786 119 2S 0.60193 -0.52242 -1.07974 -0.19811 -0.91487 120 2PX 0.03096 -0.02144 -0.05904 -0.01315 -0.05556 121 2PY -0.01273 0.01115 -0.00213 0.01907 0.04297 122 2PZ -0.06569 0.02203 0.00718 0.03465 -0.01031 123 3S -1.48179 -0.62148 -1.19922 -0.32975 -0.30962 124 3PX 0.79200 0.11261 0.20835 0.06158 -0.04783 125 3PY -0.49799 -0.00947 0.08977 -0.00474 0.06149 126 3PZ 0.11085 -0.11645 0.03686 -0.16316 0.39879 127 4XX -0.24680 0.42520 0.82014 0.20339 0.57985 128 4YY -0.22034 0.38626 0.72655 0.20046 0.65576 129 4ZZ -0.22031 0.42157 0.84957 0.19935 0.58676 130 4XY 0.02341 0.00527 0.01788 -0.02943 -0.03335 131 4XZ 0.04489 0.02779 -0.03272 0.05618 0.01665 132 4YZ -0.02371 -0.00669 -0.01139 0.00575 0.02603 133 15 H 1S 0.16673 -0.02254 -0.04021 -0.00959 -0.00332 134 2S -0.01337 0.05540 0.28651 -0.05617 0.25700 135 16 H 1S 0.01621 -0.02178 -0.04729 -0.00741 -0.10840 136 2S -0.22314 0.11326 0.14387 0.09333 0.09152 137 17 O 1S -0.39622 -0.00458 -0.05517 -0.18451 -0.16262 138 2S -0.71617 -0.16291 -0.07428 -0.24986 -0.24509 139 2PX -0.08708 -0.03137 0.03840 -0.04223 -0.07092 140 2PY -0.16095 0.03954 -0.01592 -0.10119 -0.07888 141 2PZ -0.00464 0.02442 -0.02092 -0.01374 -0.00492 142 3S 5.72137 0.35046 0.75128 2.67444 2.08995 143 3PX 1.25064 0.08111 0.14673 0.22074 0.29161 144 3PY 0.82593 0.29777 0.07833 0.39386 0.27116 145 3PZ -0.22121 0.06325 -0.04778 0.06275 -0.03575 146 4XX -1.01789 0.03661 -0.03510 -0.64812 -0.53440 147 4YY -1.25846 0.20021 -0.28675 -0.66901 -0.53073 148 4ZZ -1.42770 -0.03596 -0.16546 -0.63322 -0.56807 149 4XY 0.17883 -0.09769 0.11147 0.06001 0.01260 150 4XZ -0.18915 -0.07462 -0.06419 0.07982 -0.02334 151 4YZ -0.02447 0.13495 -0.05393 -0.03576 0.01496 152 18 O 1S 0.39620 -0.00463 -0.05518 -0.18480 0.16229 153 2S 0.71614 -0.16300 -0.07430 -0.25031 0.24463 154 2PX 0.08708 -0.03138 0.03839 -0.04236 0.07085 155 2PY -0.16095 -0.03952 0.01592 0.10133 -0.07870 156 2PZ 0.00464 0.02442 -0.02092 -0.01375 0.00489 157 3S -5.72112 0.35113 0.75138 2.67824 -2.08510 158 3PX -1.25065 0.08127 0.14676 0.22129 -0.29121 159 3PY 0.82583 -0.29787 -0.07834 -0.39435 0.27043 160 3PZ 0.22120 0.06323 -0.04778 0.06268 0.03587 161 4XX 1.01783 0.03649 -0.03511 -0.64909 0.53323 162 4YY 1.25844 0.20007 -0.28677 -0.66998 0.52951 163 4ZZ 1.42765 -0.03613 -0.16549 -0.63426 0.56692 164 4XY 0.17884 0.09767 -0.11146 -0.06004 0.01249 165 4XZ 0.18914 -0.07464 -0.06419 0.07977 0.02347 166 4YZ -0.02448 -0.13495 0.05392 0.03573 0.01502 167 19 C 1S -0.00002 -0.36145 0.16217 0.25189 0.00022 168 2S 0.00013 2.14695 -0.71072 -1.34491 -0.00117 169 2PX -0.00001 -0.11649 0.05186 0.06473 0.00006 170 2PY 0.06499 -0.00001 0.00000 -0.00003 0.03516 171 2PZ 0.00001 0.12080 -0.02591 -0.00372 0.00000 172 3S -0.00002 1.26140 -1.21803 -2.30868 -0.00208 173 3PX -0.00005 -0.24020 -0.28324 -0.49465 -0.00046 174 3PY 0.36040 -0.00002 0.00000 -0.00019 0.20686 175 3PZ 0.00001 0.13965 0.02094 0.14449 0.00013 176 4XX -0.00008 -1.41258 0.53670 0.99047 0.00086 177 4YY -0.00008 -1.57825 0.66320 1.11525 0.00098 178 4ZZ -0.00008 -1.43756 0.59683 0.91521 0.00080 179 4XY -0.02765 0.00000 0.00000 0.00001 -0.00610 180 4XZ 0.00001 0.08789 0.02095 -0.00167 0.00000 181 4YZ 0.12343 -0.00001 0.00000 -0.00005 0.05356 182 20 H 1S 0.00001 0.08881 -0.02002 -0.02759 -0.00002 183 2S -0.00003 -0.41993 0.11435 0.21456 0.00018 184 21 H 1S 0.00002 0.15105 0.00109 0.10740 0.00010 185 2S -0.00002 -0.45948 0.26554 0.26174 0.00024 186 22 H 1S -0.00685 0.10049 0.00506 0.11243 0.10100 187 2S 0.23856 -0.11126 -0.00582 -0.04575 -0.22556 188 23 H 1S 0.00686 0.10049 0.00506 0.11261 -0.10081 189 2S -0.23856 -0.11122 -0.00582 -0.04613 0.22548 186 187 188 189 V V V V Eigenvalues -- 4.56475 4.57010 4.72382 4.98117 1 1 C 1S -0.00132 -0.19725 0.15026 0.02131 2 2S -0.09579 0.74614 -0.45327 0.10885 3 2PX -0.00235 0.00009 0.02110 0.02234 4 2PY -0.03471 -0.12841 0.07216 0.02939 5 2PZ -0.00674 0.09215 -0.07789 -0.09742 6 3S -0.50324 2.76103 -3.05749 1.96729 7 3PX -0.00112 0.09986 -0.03279 0.10341 8 3PY 0.18003 0.95488 -1.09638 0.02659 9 3PZ 0.08864 -0.93595 1.16369 -1.15388 10 4XX 0.03162 -0.65711 0.46388 0.03832 11 4YY 0.01558 -0.84306 0.61435 0.05093 12 4ZZ 0.09210 -0.67790 0.51799 -0.03181 13 4XY -0.01785 0.02843 0.03050 0.02646 14 4XZ 0.00802 -0.02627 -0.05180 -0.02564 15 4YZ 0.09837 -0.05018 0.09252 -0.06862 16 2 C 1S -0.30914 0.05059 -0.19028 0.44509 17 2S 1.55123 -0.13595 0.55585 -0.65448 18 2PX 0.01538 0.00793 0.04577 0.05519 19 2PY -0.07493 0.04094 -0.11888 0.23623 20 2PZ 0.00213 -0.03628 0.07795 0.03147 21 3S 2.46119 -0.62980 1.87857 -7.18169 22 3PX -0.16108 0.14508 0.43385 0.40902 23 3PY 0.20881 -0.44398 0.87927 -2.62703 24 3PZ 0.00722 -0.06622 -0.06751 0.05476 25 4XX -1.22138 0.07815 -0.61179 1.27064 26 4YY -1.15764 0.17196 -0.61796 1.27113 27 4ZZ -1.20530 0.23313 -0.64423 1.31443 28 4XY -0.00545 -0.05386 -0.02022 0.02175 29 4XZ -0.02176 0.07222 0.09055 0.02675 30 4YZ 0.02778 0.05597 -0.05678 -0.03283 31 3 C 1S -0.30917 -0.05037 0.19028 -0.44509 32 2S 1.55133 0.13485 -0.55587 0.65447 33 2PX 0.01538 -0.00794 -0.04577 -0.05519 34 2PY 0.07496 0.04089 -0.11887 0.23623 35 2PZ 0.00216 0.03628 -0.07796 -0.03146 36 3S 2.46161 0.62803 -1.87862 7.18170 37 3PX -0.16118 -0.14497 -0.43387 -0.40900 38 3PY -0.20912 -0.44385 0.87928 -2.62702 39 3PZ 0.00725 0.06622 0.06755 -0.05490 40 4XX -1.22143 -0.07728 0.61181 -1.27064 41 4YY -1.15776 -0.17115 0.61798 -1.27113 42 4ZZ -1.20548 -0.23227 0.64424 -1.31443 43 4XY 0.00541 -0.05386 -0.02022 0.02175 44 4XZ -0.02182 -0.07221 -0.09054 -0.02674 45 4YZ -0.02773 0.05600 -0.05679 -0.03283 46 4 C 1S -0.00118 0.19727 -0.15026 -0.02130 47 2S -0.09633 -0.74614 0.45329 -0.10885 48 2PX -0.00235 -0.00009 -0.02110 -0.02234 49 2PY 0.03462 -0.12843 0.07216 0.02938 50 2PZ -0.00681 -0.09216 0.07790 0.09742 51 3S -0.50519 -2.76076 3.05751 -1.96731 52 3PX -0.00119 -0.09986 0.03281 -0.10341 53 3PY -0.17937 0.95498 -1.09632 0.02654 54 3PZ 0.08928 0.93599 -1.16375 1.15390 55 4XX 0.03208 0.65715 -0.46390 -0.03831 56 4YY 0.01619 0.84311 -0.61437 -0.05092 57 4ZZ 0.09258 0.67790 -0.51800 0.03181 58 4XY 0.01787 0.02841 0.03050 0.02646 59 4XZ 0.00804 0.02626 0.05180 0.02564 60 4YZ -0.09841 -0.05010 0.09252 -0.06863 61 5 C 1S 0.18971 -0.04820 -0.34441 -0.23981 62 2S -0.84662 0.19654 1.07291 0.30330 63 2PX -0.01210 -0.00838 -0.05959 0.03169 64 2PY 0.02257 -0.00344 -0.02396 0.01708 65 2PZ 0.07604 0.04101 -0.12836 -0.02501 66 3S -1.48756 0.70242 3.82254 6.39320 67 3PX -0.05861 0.48658 -0.41509 0.26985 68 3PY 0.04711 0.15286 0.86119 1.06398 69 3PZ -0.36298 -0.42529 0.83471 1.70718 70 4XX 0.78710 -0.15792 -1.14740 -0.63058 71 4YY 0.60909 -0.19808 -1.22474 -0.71059 72 4ZZ 0.74338 -0.17778 -1.10873 -0.67030 73 4XY -0.04525 0.03232 -0.03983 0.05456 74 4XZ 0.05406 -0.01220 0.04676 -0.07826 75 4YZ -0.03708 -0.00019 0.02251 0.08584 76 6 H 1S -0.04863 -0.08001 0.01874 -0.09566 77 2S 0.12410 -0.24789 -0.10757 0.03353 78 7 C 1S 0.18975 0.04805 0.34441 0.23981 79 2S -0.84679 -0.19588 -1.07291 -0.30330 80 2PX -0.01210 0.00838 0.05959 -0.03169 81 2PY -0.02258 -0.00341 -0.02396 0.01708 82 2PZ 0.07602 -0.04107 0.12836 0.02501 83 3S -1.48804 -0.70122 -3.82254 -6.39322 84 3PX -0.05897 -0.48659 0.41510 -0.26982 85 3PY -0.04700 0.15288 0.86122 1.06404 86 3PZ -0.36267 0.42560 -0.83465 -1.70714 87 4XX 0.78724 0.15731 1.14740 0.63058 88 4YY 0.60925 0.19760 1.22473 0.71059 89 4ZZ 0.74353 0.17720 1.10873 0.67031 90 4XY 0.04527 0.03228 -0.03983 0.05455 91 4XZ 0.05407 0.01217 -0.04676 0.07826 92 4YZ 0.03707 -0.00022 0.02252 0.08585 93 8 H 1S -0.04858 0.08006 -0.01874 0.09566 94 2S 0.12428 0.24779 0.10757 -0.03353 95 9 H 1S 0.02045 0.04895 -0.08204 0.04305 96 2S -0.31190 0.07520 -0.07726 0.17871 97 10 H 1S 0.02042 -0.04896 0.08204 -0.04305 98 2S -0.31195 -0.07498 0.07726 -0.17871 99 11 C 1S 0.09717 -0.34238 -0.06192 0.08781 100 2S -0.50960 1.43656 0.21377 -0.13806 101 2PX -0.02185 0.08935 -0.01081 0.09824 102 2PY 0.00503 0.05245 -0.00522 0.00784 103 2PZ 0.02357 -0.04688 0.03358 -0.04891 104 3S -0.85310 2.97261 1.47418 -3.21992 105 3PX 0.12922 -0.21385 -0.47285 0.75146 106 3PY -0.06712 -0.52130 -0.09843 0.54715 107 3PZ -0.13440 0.18596 -0.17862 -0.42274 108 4XX 0.46253 -1.18119 -0.19683 0.28035 109 4YY 0.32134 -1.36376 -0.24637 0.26290 110 4ZZ 0.37742 -1.16431 -0.20594 0.20698 111 4XY -0.06858 0.03885 0.06249 -0.07247 112 4XZ -0.03587 -0.00949 0.06329 -0.02682 113 4YZ 0.04150 -0.02750 -0.00064 0.05901 114 12 H 1S 0.00051 -0.01689 -0.07844 0.12750 115 2S 0.06924 -0.28324 -0.24858 0.05425 116 13 H 1S -0.00739 -0.02685 -0.02259 0.10668 117 2S 0.16134 -0.32912 0.06005 0.14457 118 14 C 1S 0.09742 0.34230 0.06192 -0.08782 119 2S -0.51067 -1.43616 -0.21377 0.13807 120 2PX -0.02192 -0.08933 0.01081 -0.09823 121 2PY -0.00499 0.05245 -0.00522 0.00783 122 2PZ 0.02360 0.04687 -0.03358 0.04891 123 3S -0.85529 -2.97193 -1.47416 3.21995 124 3PX 0.12937 0.21374 0.47284 -0.75148 125 3PY 0.06675 -0.52133 -0.09844 0.54712 126 3PZ -0.13453 -0.18588 0.17862 0.42278 127 4XX 0.46340 1.18083 0.19683 -0.28036 128 4YY 0.32235 1.36350 0.24637 -0.26291 129 4ZZ 0.37827 1.16400 0.20594 -0.20699 130 4XY 0.06861 0.03880 0.06249 -0.07248 131 4XZ -0.03586 0.00951 -0.06329 0.02682 132 4YZ -0.04153 -0.02746 -0.00064 0.05901 133 15 H 1S 0.00052 0.01689 0.07844 -0.12750 134 2S 0.06945 0.28319 0.24858 -0.05425 135 16 H 1S -0.00737 0.02686 0.02259 -0.10668 136 2S 0.16158 0.32899 -0.06006 -0.14458 137 17 O 1S -0.02715 -0.00752 0.11827 0.08628 138 2S -0.02652 -0.03807 0.22530 0.24233 139 2PX -0.01951 -0.00199 0.06034 0.01643 140 2PY -0.02145 0.01331 0.05366 0.02637 141 2PZ 0.01615 0.01324 -0.00688 0.00635 142 3S 0.46025 0.26792 -2.09741 -1.98128 143 3PX 0.06017 0.11477 -0.32516 -0.57496 144 3PY 0.03786 -0.02988 -0.26796 -0.27081 145 3PZ -0.04313 -0.04193 -0.03543 0.00223 146 4XX -0.16497 0.01196 0.45595 0.24016 147 4YY -0.05141 -0.02601 0.38796 0.26479 148 4ZZ -0.11561 -0.03451 0.39034 0.29092 149 4XY -0.02623 0.00817 0.05003 -0.01782 150 4XZ 0.03425 0.00311 -0.08777 -0.02024 151 4YZ 0.02552 -0.01400 -0.03552 -0.03602 152 18 O 1S -0.02714 0.00756 -0.11828 -0.08628 153 2S -0.02648 0.03814 -0.22530 -0.24233 154 2PX -0.01951 0.00201 -0.06035 -0.01643 155 2PY 0.02145 0.01328 0.05366 0.02637 156 2PZ 0.01614 -0.01325 0.00687 -0.00635 157 3S 0.45996 -0.26865 2.09746 1.98126 158 3PX 0.06007 -0.11486 0.32516 0.57497 159 3PY -0.03786 -0.02978 -0.26797 -0.27079 160 3PZ -0.04310 0.04193 0.03545 -0.00222 161 4XX -0.16496 -0.01176 -0.45597 -0.24015 162 4YY -0.05137 0.02613 -0.38798 -0.26479 163 4ZZ -0.11556 0.03468 -0.39035 -0.29092 164 4XY 0.02624 0.00815 0.05003 -0.01782 165 4XZ 0.03425 -0.00314 0.08777 0.02025 166 4YZ -0.02553 -0.01397 -0.03552 -0.03602 167 19 C 1S -0.00793 0.00000 0.00000 0.00000 168 2S -0.19346 0.00010 0.00000 -0.00001 169 2PX -0.03026 0.00001 0.00000 0.00000 170 2PY -0.00001 -0.02767 -0.04651 -0.06361 171 2PZ -0.00657 0.00000 0.00000 0.00000 172 3S 0.20761 0.00006 -0.00002 0.00002 173 3PX 0.27290 -0.00006 0.00000 0.00002 174 3PY 0.00000 -0.01849 -0.22239 -0.01635 175 3PZ 0.06556 -0.00004 0.00001 0.00000 176 4XX 0.07006 -0.00005 0.00000 0.00000 177 4YY 0.02500 -0.00004 0.00000 0.00000 178 4ZZ 0.00860 -0.00003 0.00000 0.00000 179 4XY 0.00000 -0.01004 -0.01066 -0.00709 180 4XZ -0.03486 0.00001 0.00000 0.00000 181 4YZ 0.00000 0.00240 -0.02603 -0.03157 182 20 H 1S 0.01017 -0.00001 0.00000 0.00000 183 2S 0.10659 -0.00004 0.00001 0.00001 184 21 H 1S -0.03518 0.00000 0.00000 0.00000 185 2S -0.06788 0.00001 0.00000 0.00000 186 22 H 1S 0.06408 -0.09823 0.07963 0.00838 187 2S 0.05369 -0.16765 0.26812 -0.16976 188 23 H 1S 0.06415 0.09818 -0.07963 -0.00838 189 2S 0.05380 0.16761 -0.26812 0.16976 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05401 2 2S -0.06265 0.32541 3 2PX -0.00034 -0.00015 0.33893 4 2PY -0.00293 0.00477 0.00068 0.42653 5 2PZ -0.00321 -0.00266 -0.00558 -0.00608 0.40320 6 3S -0.16916 0.26089 0.00903 -0.01897 0.01574 7 3PX -0.00017 -0.00006 0.23322 -0.00086 0.00787 8 3PY 0.00404 -0.02293 -0.00149 0.13636 0.01476 9 3PZ 0.00135 0.00882 0.00387 0.00571 0.13041 10 4XX -0.01087 -0.01584 -0.00023 -0.00029 -0.00048 11 4YY -0.01749 -0.00159 -0.00038 0.01147 0.00423 12 4ZZ -0.01883 0.00061 -0.00024 -0.01819 -0.00027 13 4XY -0.00014 0.00027 0.01311 -0.00030 0.00209 14 4XZ 0.00057 -0.00126 -0.00130 0.00150 -0.00021 15 4YZ 0.00261 -0.00502 0.00221 0.00387 -0.01727 16 2 C 1S 0.01229 -0.02407 -0.00378 0.02725 0.05737 17 2S -0.02036 0.03891 0.00988 -0.05965 -0.11572 18 2PX 0.00416 -0.01098 0.05068 0.01068 0.02137 19 2PY -0.02831 0.05616 0.00804 -0.05420 -0.11414 20 2PZ -0.06377 0.13463 0.02184 -0.13968 -0.25793 21 3S -0.00868 0.02427 -0.00419 -0.04292 -0.13380 22 3PX 0.00087 -0.00265 0.02264 0.00576 0.00617 23 3PY -0.01255 0.02657 -0.00595 -0.01443 -0.05291 24 3PZ -0.01475 0.03743 0.00832 -0.07192 -0.10686 25 4XX 0.00259 -0.00590 -0.00235 0.00249 0.00807 26 4YY 0.00129 -0.00254 0.00010 0.00953 0.00188 27 4ZZ -0.00559 0.01021 0.00201 -0.00905 -0.00320 28 4XY 0.00031 -0.00068 0.00436 -0.00019 0.00097 29 4XZ 0.00074 -0.00146 0.01097 0.00103 0.00194 30 4YZ -0.00435 0.00847 0.00104 0.00346 -0.01089 31 3 C 1S -0.00335 0.00731 0.00058 0.01074 -0.00478 32 2S 0.00821 -0.01878 -0.00116 -0.03094 0.01414 33 2PX -0.00071 0.00265 -0.03771 0.00341 -0.00283 34 2PY -0.01189 0.02706 0.00133 0.03501 -0.00691 35 2PZ 0.01099 -0.03236 -0.00225 -0.03581 0.01999 36 3S 0.00712 -0.01490 -0.00085 -0.03005 0.03444 37 3PX -0.00114 0.00124 -0.02063 0.00424 -0.00109 38 3PY -0.00464 0.01049 0.00228 0.00241 -0.00094 39 3PZ 0.00858 -0.01978 -0.00590 -0.03802 0.02768 40 4XX 0.00025 -0.00036 -0.00191 -0.00170 0.00049 41 4YY -0.00160 0.00369 0.00030 0.00723 -0.00172 42 4ZZ 0.00067 -0.00178 0.00178 -0.00179 0.00111 43 4XY -0.00005 0.00020 -0.00188 0.00040 -0.00038 44 4XZ -0.00008 0.00014 0.01288 -0.00008 0.00072 45 4YZ 0.00140 -0.00256 -0.00024 -0.00703 0.00140 46 4 C 1S 0.01989 -0.03862 -0.00061 -0.08550 -0.00145 47 2S -0.03862 0.06535 0.00006 0.17123 0.00873 48 2PX -0.00061 0.00006 0.31742 -0.00090 0.01915 49 2PY 0.08550 -0.17123 0.00091 -0.31408 -0.01013 50 2PZ -0.00145 0.00872 0.01915 0.01012 0.02816 51 3S -0.00175 0.02836 0.00477 0.13075 -0.01583 52 3PX 0.00020 0.00002 0.22239 -0.00165 0.01236 53 3PY 0.01281 -0.04311 0.00226 -0.08874 0.00202 54 3PZ -0.00142 -0.00152 0.01357 0.01895 0.02767 55 4XX 0.00243 -0.00494 -0.00063 -0.00696 0.00126 56 4YY -0.00592 0.01068 0.00004 0.00498 -0.00086 57 4ZZ 0.00371 -0.00824 -0.00005 -0.01234 0.00023 58 4XY -0.00001 0.00007 -0.01478 -0.00002 -0.00001 59 4XZ -0.00016 0.00033 0.00088 0.00047 0.00004 60 4YZ 0.00030 0.00014 -0.00011 0.00091 -0.01454 61 5 C 1S -0.00271 0.00418 -0.00428 -0.00185 -0.00797 62 2S 0.00444 -0.01394 0.01293 0.00499 0.02608 63 2PX 0.00716 -0.01632 0.00359 0.00481 0.03112 64 2PY -0.00043 0.00374 0.00079 0.00431 -0.00079 65 2PZ 0.01026 -0.02620 -0.00310 0.00996 0.03378 66 3S 0.01131 -0.00891 0.03941 0.00155 0.02608 67 3PX 0.00526 -0.01571 0.01669 -0.00537 0.04007 68 3PY -0.00139 0.00781 -0.01129 -0.00060 -0.01843 69 3PZ 0.00932 -0.00988 -0.00045 0.00694 0.00494 70 4XX 0.00065 -0.00156 0.00152 0.00038 0.00357 71 4YY 0.00022 -0.00110 0.00263 0.00166 0.00339 72 4ZZ -0.00226 0.00383 -0.00322 -0.00375 -0.00911 73 4XY -0.00028 0.00078 0.00129 -0.00140 -0.00224 74 4XZ -0.00037 0.00133 -0.00184 -0.00197 -0.00397 75 4YZ -0.00029 0.00089 0.00088 -0.00066 -0.00117 76 6 H 1S -0.00726 0.01532 0.00179 -0.01302 -0.02934 77 2S -0.00994 0.02389 -0.01573 -0.01941 -0.06159 78 7 C 1S -0.00181 0.00395 -0.01256 0.00135 -0.00608 79 2S 0.00385 -0.00561 0.03328 -0.00431 0.01003 80 2PX 0.00327 -0.00476 0.03936 -0.01028 0.00712 81 2PY -0.00412 0.00771 0.01006 -0.01020 -0.01867 82 2PZ 0.00384 -0.00585 0.04478 -0.01078 0.00947 83 3S 0.00580 -0.01863 0.05050 -0.00343 0.03971 84 3PX 0.00213 -0.00191 0.02638 -0.01530 -0.00061 85 3PY -0.00253 0.00779 0.01784 -0.00473 -0.01560 86 3PZ -0.00003 -0.00453 0.01331 0.00000 0.01248 87 4XX 0.00015 -0.00005 0.00100 -0.00115 -0.00012 88 4YY -0.00014 0.00030 0.00223 0.00162 0.00104 89 4ZZ -0.00007 -0.00003 -0.00412 -0.00124 -0.00123 90 4XY -0.00029 0.00071 0.00104 0.00049 -0.00054 91 4XZ 0.00043 -0.00083 0.00037 -0.00147 0.00015 92 4YZ -0.00010 0.00071 0.00176 -0.00042 -0.00068 93 8 H 1S -0.00069 -0.00036 -0.01887 0.00004 -0.00311 94 2S -0.00107 -0.00211 -0.04360 0.00052 -0.00059 95 9 H 1S -0.00771 0.01679 0.00115 0.02967 -0.00131 96 2S -0.00989 0.02201 0.00013 0.05410 -0.01045 97 10 H 1S 0.00923 -0.01872 -0.00138 0.03348 0.02121 98 2S 0.00950 -0.01897 -0.00492 0.06096 0.03591 99 11 C 1S -0.00194 0.00363 0.01481 0.00140 -0.00405 100 2S 0.00366 -0.00568 -0.03414 -0.00376 0.00605 101 2PX -0.00408 0.00537 0.04378 0.00933 -0.00481 102 2PY -0.00385 0.00829 -0.00897 -0.00815 -0.01888 103 2PZ 0.00278 -0.00578 -0.04285 -0.00933 0.00230 104 3S 0.00652 -0.01553 -0.08040 -0.00761 0.02198 105 3PX -0.00292 0.00408 0.02649 0.01253 -0.00091 106 3PY -0.00236 0.00750 -0.02317 -0.00413 -0.01809 107 3PZ -0.00010 -0.00173 -0.01400 -0.00051 0.00483 108 4XX 0.00023 -0.00031 -0.00177 -0.00173 -0.00028 109 4YY -0.00020 0.00033 -0.00226 0.00138 0.00033 110 4ZZ -0.00017 0.00013 0.00469 -0.00068 -0.00048 111 4XY 0.00019 -0.00074 0.00082 -0.00070 0.00053 112 4XZ -0.00032 0.00063 -0.00076 0.00110 -0.00009 113 4YZ -0.00006 0.00051 -0.00168 -0.00083 -0.00078 114 12 H 1S -0.00020 -0.00011 0.02175 0.00123 0.00026 115 2S -0.00051 -0.00147 0.05072 0.00227 0.00547 116 13 H 1S -0.00059 0.00076 -0.00522 -0.00295 -0.00416 117 2S -0.00095 0.00157 0.01948 -0.00843 -0.00587 118 14 C 1S -0.00294 0.00494 0.00831 -0.00238 -0.00807 119 2S 0.00461 -0.01377 -0.02125 0.00531 0.02158 120 2PX -0.00572 0.01511 -0.00248 -0.00334 -0.02729 121 2PY -0.00105 0.00385 0.00268 0.00169 -0.00278 122 2PZ 0.01001 -0.02649 -0.00724 0.01061 0.02878 123 3S 0.01196 -0.01714 -0.06061 0.00421 0.03284 124 3PX -0.00560 0.01120 0.00053 0.00566 -0.02956 125 3PY -0.00134 0.00719 0.02376 -0.00041 -0.01294 126 3PZ 0.00913 -0.01437 0.00651 0.01037 0.01333 127 4XX 0.00054 -0.00183 -0.00187 -0.00013 0.00236 128 4YY 0.00024 -0.00105 -0.00292 0.00141 0.00268 129 4ZZ -0.00203 0.00391 0.00441 -0.00315 -0.00713 130 4XY 0.00015 -0.00062 0.00171 0.00144 0.00216 131 4XZ 0.00083 -0.00207 -0.00312 0.00239 0.00599 132 4YZ -0.00031 0.00095 -0.00054 -0.00026 -0.00111 133 15 H 1S -0.00783 0.01844 0.00570 -0.01329 -0.02894 134 2S -0.01065 0.02761 0.03784 -0.01923 -0.05635 135 16 H 1S 0.00342 -0.00921 -0.01659 0.00395 0.01151 136 2S 0.00368 -0.00887 0.00153 -0.00204 0.02056 137 17 O 1S -0.00049 0.00173 -0.00323 -0.00089 -0.00292 138 2S 0.00147 -0.00255 0.00694 0.00376 0.00310 139 2PX 0.00258 -0.01443 0.01839 0.00376 0.01363 140 2PY 0.00115 -0.00213 0.00157 -0.00301 0.00365 141 2PZ -0.00136 -0.01335 0.01340 0.00253 -0.00007 142 3S -0.00028 -0.01124 0.02130 -0.00279 0.02804 143 3PX 0.00078 -0.01128 0.01259 -0.00043 0.01410 144 3PY 0.00085 -0.00369 0.01084 -0.00268 0.00844 145 3PZ -0.00190 -0.00751 0.00764 0.00196 -0.00281 146 4XX 0.00017 -0.00026 -0.00028 0.00086 0.00011 147 4YY 0.00006 0.00044 0.00125 0.00082 -0.00063 148 4ZZ -0.00028 0.00154 -0.00130 0.00001 -0.00294 149 4XY 0.00012 -0.00072 0.00051 0.00031 0.00098 150 4XZ -0.00010 -0.00018 -0.00161 0.00001 0.00032 151 4YZ -0.00004 -0.00070 0.00103 -0.00002 0.00003 152 18 O 1S 0.00024 -0.00018 -0.00130 0.00036 0.00030 153 2S -0.00029 0.00076 0.00171 0.00155 -0.00068 154 2PX -0.00098 0.00235 -0.00016 -0.00203 -0.00244 155 2PY 0.00068 -0.00094 -0.00632 0.00419 0.00427 156 2PZ -0.00118 0.00335 0.00138 -0.00048 0.00065 157 3S -0.00210 0.00117 0.01484 -0.01054 -0.00592 158 3PX -0.00074 0.00243 -0.00159 -0.00469 -0.00463 159 3PY 0.00158 -0.00102 -0.01508 0.00497 0.00308 160 3PZ -0.00181 0.00344 -0.00444 0.00085 -0.00037 161 4XX 0.00027 0.00021 0.00073 0.00051 -0.00009 162 4YY -0.00001 0.00026 0.00117 0.00096 0.00009 163 4ZZ 0.00019 0.00019 -0.00245 0.00099 -0.00035 164 4XY -0.00003 0.00011 0.00008 -0.00006 -0.00021 165 4XZ 0.00002 0.00007 -0.00087 -0.00014 -0.00010 166 4YZ 0.00014 -0.00003 -0.00065 0.00024 0.00011 167 19 C 1S -0.00042 0.00109 -0.00580 0.00115 0.00047 168 2S 0.00047 -0.00270 0.01630 -0.00327 -0.00167 169 2PX 0.00010 -0.00213 0.00836 -0.00350 -0.00358 170 2PY 0.00028 0.00094 0.00268 0.00048 0.00200 171 2PZ 0.00265 -0.00612 0.02286 -0.00051 0.00036 172 3S 0.00157 -0.00091 0.02809 -0.00084 -0.00452 173 3PX 0.00163 0.00022 -0.02596 0.00127 -0.00195 174 3PY 0.00084 -0.00119 0.00097 0.00135 0.00242 175 3PZ 0.00050 -0.00288 0.03105 0.00265 -0.00123 176 4XX -0.00038 0.00005 -0.00205 0.00048 0.00030 177 4YY -0.00013 0.00015 -0.00061 -0.00003 -0.00041 178 4ZZ 0.00022 0.00004 0.00086 -0.00029 -0.00030 179 4XY -0.00003 0.00048 -0.00048 -0.00006 -0.00031 180 4XZ -0.00031 0.00023 -0.00167 0.00003 -0.00031 181 4YZ 0.00007 0.00031 -0.00078 0.00000 0.00009 182 20 H 1S -0.00061 0.00071 -0.00826 0.00187 0.00170 183 2S -0.00049 0.00079 -0.02955 0.00480 0.00133 184 21 H 1S 0.00144 -0.00316 0.01136 -0.00175 -0.00004 185 2S 0.00320 -0.00227 -0.03075 -0.00569 0.00382 186 22 H 1S 0.01298 -0.02619 0.00052 -0.04248 -0.02043 187 2S 0.01528 -0.02532 0.00206 -0.07995 -0.05375 188 23 H 1S -0.06212 0.11653 -0.01627 -0.15014 0.21547 189 2S -0.01589 0.03021 -0.01454 -0.12934 0.19511 6 7 8 9 10 6 3S 0.26067 7 3PX 0.00487 0.16356 8 3PY -0.01440 -0.00118 0.05538 9 3PZ -0.00227 0.00763 0.00568 0.05079 10 4XX -0.01175 -0.00028 0.00111 -0.00055 0.00091 11 4YY -0.00237 -0.00013 0.00291 0.00136 0.00013 12 4ZZ 0.00248 0.00008 -0.00491 0.00004 0.00008 13 4XY 0.00044 0.00945 -0.00017 0.00105 -0.00005 14 4XZ -0.00139 -0.00023 0.00039 0.00007 0.00003 15 4YZ -0.00691 0.00093 0.00034 -0.00474 0.00031 16 2 C 1S 0.01870 -0.00074 0.00696 -0.00129 0.00131 17 2S 0.00331 0.00413 -0.01141 -0.02310 -0.00272 18 2PX 0.00873 0.01045 0.01082 -0.00260 0.00158 19 2PY 0.08895 0.00433 0.00251 -0.04013 -0.00211 20 2PZ 0.09974 0.00440 -0.08255 -0.08395 -0.00499 21 3S -0.04647 0.00150 -0.00990 -0.01124 -0.00202 22 3PX 0.00545 0.00629 0.00501 -0.00244 0.00059 23 3PY 0.01531 -0.00219 -0.00258 -0.00838 -0.00106 24 3PZ 0.02864 -0.00123 -0.03676 -0.03587 -0.00105 25 4XX -0.00216 -0.00155 0.00284 0.00205 0.00032 26 4YY -0.00655 0.00002 0.00189 0.00169 0.00009 27 4ZZ 0.01144 0.00145 -0.00424 -0.00203 -0.00044 28 4XY 0.00002 0.00228 0.00006 0.00007 0.00006 29 4XZ -0.00130 0.00853 0.00050 0.00120 0.00003 30 4YZ 0.00687 0.00033 -0.00048 -0.00366 -0.00036 31 3 C 1S -0.00468 0.00000 0.00303 0.00516 -0.00011 32 2S -0.01664 -0.00113 -0.01537 0.00490 0.00022 33 2PX -0.01563 -0.03620 -0.00173 0.00507 0.00016 34 2PY 0.08364 0.00156 0.04550 -0.00341 0.00009 35 2PZ 0.00758 0.00103 0.00931 -0.01937 -0.00078 36 3S -0.00388 -0.00049 -0.01127 0.00999 0.00004 37 3PX -0.00674 -0.01733 0.00009 0.00272 -0.00001 38 3PY 0.03037 0.00165 0.00935 -0.00173 0.00011 39 3PZ -0.00114 -0.00319 -0.00211 -0.00236 -0.00004 40 4XX -0.00166 -0.00139 -0.00197 0.00018 0.00009 41 4YY 0.00578 0.00014 0.00416 -0.00015 -0.00010 42 4ZZ -0.00204 0.00138 -0.00081 -0.00051 -0.00003 43 4XY 0.00023 -0.00101 0.00006 -0.00025 -0.00002 44 4XZ 0.00070 0.00936 -0.00025 0.00049 -0.00002 45 4YZ -0.00318 -0.00020 -0.00238 0.00148 0.00021 46 4 C 1S -0.00175 0.00020 -0.01281 -0.00142 0.00243 47 2S 0.02836 0.00002 0.04311 -0.00152 -0.00494 48 2PX 0.00477 0.22239 -0.00225 0.01357 -0.00063 49 2PY -0.13075 0.00165 -0.08874 -0.01895 0.00696 50 2PZ -0.01584 0.01236 -0.00203 0.02767 0.00126 51 3S -0.01842 0.00401 0.02129 -0.00690 -0.00296 52 3PX 0.00401 0.15694 -0.00236 0.00922 -0.00044 53 3PY -0.02129 0.00236 -0.01728 -0.00681 0.00152 54 3PZ -0.00690 0.00922 0.00681 0.01516 0.00051 55 4XX -0.00296 -0.00044 -0.00152 0.00051 0.00032 56 4YY 0.01002 -0.00002 0.00168 0.00026 -0.00043 57 4ZZ -0.00807 0.00001 -0.00440 -0.00021 0.00033 58 4XY -0.00037 -0.01027 0.00010 -0.00024 0.00001 59 4XZ 0.00083 0.00097 0.00026 -0.00005 -0.00001 60 4YZ -0.00309 -0.00059 -0.00132 -0.00400 0.00005 61 5 C 1S 0.00420 -0.00669 -0.00074 -0.00501 -0.00054 62 2S -0.00214 0.01685 0.00961 0.00881 0.00047 63 2PX -0.01423 0.01417 0.01341 0.01689 -0.00059 64 2PY -0.01736 -0.00582 0.00545 0.01138 0.00054 65 2PZ -0.03858 0.01077 0.02928 0.02890 0.00039 66 3S 0.01763 0.03566 0.01619 0.00621 0.00056 67 3PX 0.00673 0.01395 0.00712 0.00711 0.00023 68 3PY 0.00745 -0.01113 0.00505 -0.00457 0.00002 69 3PZ -0.01067 0.00405 0.01098 0.00585 0.00021 70 4XX -0.00331 0.00154 0.00156 0.00261 0.00005 71 4YY -0.00330 0.00156 -0.00016 0.00202 0.00007 72 4ZZ 0.00672 -0.00305 -0.00258 -0.00522 -0.00015 73 4XY -0.00007 0.00051 -0.00109 -0.00025 0.00002 74 4XZ -0.00253 -0.00017 -0.00058 0.00068 -0.00013 75 4YZ 0.00137 0.00063 -0.00125 -0.00094 -0.00001 76 6 H 1S 0.03764 -0.00326 -0.01885 -0.02642 -0.00041 77 2S 0.04494 -0.01889 -0.02420 -0.03924 -0.00070 78 7 C 1S 0.00499 -0.00939 0.00087 -0.00405 -0.00014 79 2S -0.01767 0.02431 -0.00734 0.00993 0.00049 80 2PX -0.02655 0.03207 -0.01496 0.01446 0.00028 81 2PY 0.02715 0.01120 -0.00610 -0.01579 -0.00071 82 2PZ -0.02455 0.03724 -0.02032 0.00886 0.00044 83 3S -0.03953 0.03714 -0.01286 0.02226 0.00095 84 3PX -0.01517 0.02020 -0.01249 0.00573 0.00016 85 3PY 0.02152 0.01502 0.00103 -0.00968 -0.00041 86 3PZ -0.00743 0.01283 -0.00511 0.00441 0.00021 87 4XX -0.00043 0.00035 -0.00153 -0.00005 0.00001 88 4YY 0.00096 0.00165 0.00173 0.00082 0.00003 89 4ZZ 0.00130 -0.00284 0.00003 -0.00154 -0.00007 90 4XY 0.00085 0.00054 -0.00024 0.00003 0.00003 91 4XZ -0.00141 0.00040 -0.00081 0.00046 0.00002 92 4YZ 0.00120 0.00103 -0.00087 -0.00065 0.00000 93 8 H 1S 0.00980 -0.01375 0.00787 -0.00473 -0.00028 94 2S 0.01218 -0.02985 0.01087 -0.00746 -0.00043 95 9 H 1S 0.05161 0.00096 0.03057 0.00028 -0.00014 96 2S 0.04664 0.00008 0.03876 0.00015 -0.00033 97 10 H 1S -0.06012 -0.00120 -0.00075 0.01703 0.00027 98 2S -0.05736 -0.00374 0.00577 0.02143 0.00059 99 11 C 1S 0.00526 0.01136 0.00113 -0.00163 -0.00038 100 2S -0.01677 -0.02582 -0.00578 0.00523 0.00072 101 2PX 0.05034 0.03862 0.01650 -0.01974 -0.00053 102 2PY 0.01875 -0.00916 -0.00513 -0.01377 -0.00045 103 2PZ -0.01871 -0.03645 -0.01765 0.00042 0.00065 104 3S -0.03920 -0.05950 -0.01292 0.01009 0.00126 105 3PX 0.02650 0.02247 0.01120 -0.00863 -0.00042 106 3PY 0.01533 -0.01882 0.00037 -0.00987 -0.00021 107 3PZ -0.00737 -0.01225 -0.00670 0.00120 0.00024 108 4XX -0.00116 -0.00129 -0.00182 -0.00007 0.00003 109 4YY 0.00101 -0.00162 0.00134 0.00040 0.00003 110 4ZZ 0.00167 0.00354 0.00048 -0.00093 -0.00008 111 4XY 0.00049 0.00043 0.00024 -0.00069 0.00000 112 4XZ 0.00175 -0.00033 0.00060 -0.00038 0.00001 113 4YZ 0.00086 -0.00118 -0.00114 -0.00074 -0.00004 114 12 H 1S 0.00878 0.01774 0.00958 -0.00144 -0.00021 115 2S 0.01188 0.03833 0.01244 -0.00101 -0.00041 116 13 H 1S 0.01732 -0.00325 -0.00234 -0.01155 0.00008 117 2S 0.01734 0.01457 -0.00467 -0.01053 -0.00008 118 14 C 1S 0.00897 0.00937 -0.00168 -0.00732 -0.00084 119 2S -0.00859 -0.02046 0.00900 0.00954 0.00114 120 2PX -0.00460 0.01116 -0.02114 -0.00154 -0.00014 121 2PY -0.00780 0.00675 0.00178 0.00716 0.00003 122 2PZ -0.03425 -0.01378 0.02836 0.02314 0.00235 123 3S 0.01195 -0.05229 0.01811 0.00563 0.00164 124 3PX -0.00859 0.00802 -0.00901 -0.00162 -0.00033 125 3PY 0.00685 0.01964 0.00287 -0.00048 -0.00024 126 3PZ -0.01005 -0.00118 0.01439 0.00695 0.00123 127 4XX -0.00175 -0.00107 0.00158 0.00140 0.00008 128 4YY -0.00237 -0.00187 0.00000 0.00116 0.00006 129 4ZZ 0.00447 0.00299 -0.00275 -0.00324 -0.00020 130 4XY 0.00060 0.00108 0.00120 0.00008 -0.00002 131 4XZ -0.00222 -0.00148 0.00069 0.00228 0.00012 132 4YZ 0.00129 -0.00022 -0.00120 -0.00094 -0.00007 133 15 H 1S 0.02649 0.00515 -0.02077 -0.01922 -0.00130 134 2S 0.03464 0.02663 -0.02657 -0.02920 -0.00169 135 16 H 1S -0.01797 -0.00978 0.00279 0.01223 0.00114 136 2S -0.01880 0.00599 0.00072 0.01560 0.00076 137 17 O 1S 0.00579 -0.00077 -0.00004 -0.00463 -0.00009 138 2S -0.01165 0.00195 0.00050 0.00868 0.00024 139 2PX 0.03180 0.00251 0.01090 -0.01572 0.00147 140 2PY 0.01622 0.00769 0.00752 -0.00938 0.00000 141 2PZ 0.07662 -0.01224 0.01212 -0.04213 0.00063 142 3S -0.02221 0.00885 0.00030 0.01985 0.00051 143 3PX 0.02774 0.00002 0.00688 -0.01296 0.00097 144 3PY 0.00759 0.01233 0.00502 -0.00352 0.00007 145 3PZ 0.05489 -0.01094 0.00718 -0.03090 0.00044 146 4XX 0.00055 0.00004 0.00064 -0.00023 0.00000 147 4YY 0.00064 0.00133 0.00045 -0.00049 -0.00003 148 4ZZ 0.00131 -0.00107 -0.00070 -0.00121 -0.00005 149 4XY 0.00107 -0.00002 0.00080 -0.00037 0.00009 150 4XZ 0.00079 -0.00122 0.00053 -0.00029 -0.00001 151 4YZ 0.00291 0.00002 0.00047 -0.00161 0.00004 152 18 O 1S -0.00246 -0.00015 -0.00027 0.00227 0.00012 153 2S 0.00761 -0.00039 0.00152 -0.00597 -0.00049 154 2PX -0.00005 0.00202 -0.00545 -0.00529 0.00004 155 2PY -0.00388 -0.00304 0.01018 0.00195 0.00004 156 2PZ -0.02022 0.00595 -0.00627 0.00579 -0.00020 157 3S 0.00431 0.00551 -0.00315 -0.00605 -0.00042 158 3PX -0.00446 0.00061 -0.00541 -0.00219 -0.00002 159 3PY -0.00480 -0.00896 0.00758 0.00172 0.00001 160 3PZ -0.01085 -0.00018 -0.00285 0.00238 -0.00024 161 4XX 0.00019 0.00072 -0.00011 -0.00021 -0.00002 162 4YY 0.00097 0.00083 0.00006 -0.00014 -0.00002 163 4ZZ 0.00003 -0.00151 0.00062 0.00001 -0.00001 164 4XY 0.00083 0.00009 0.00032 -0.00022 -0.00003 165 4XZ -0.00044 -0.00044 -0.00041 0.00001 0.00000 166 4YZ 0.00054 -0.00067 0.00040 -0.00004 0.00000 167 19 C 1S -0.00036 -0.00432 -0.00033 0.00069 -0.00030 168 2S 0.00565 0.01183 -0.00023 -0.00397 0.00018 169 2PX 0.00911 0.00687 -0.00261 -0.00511 0.00033 170 2PY -0.01585 0.00280 -0.00400 0.00944 0.00004 171 2PZ -0.01207 0.01491 0.00048 0.00627 0.00132 172 3S 0.00573 0.02163 -0.00048 -0.00376 0.00010 173 3PX 0.00636 -0.01844 -0.00008 -0.00439 0.00012 174 3PY -0.00913 0.00213 0.00110 0.00507 0.00009 175 3PZ 0.00145 0.01905 0.00154 -0.00133 0.00051 176 4XX 0.00156 -0.00185 0.00045 -0.00104 0.00000 177 4YY 0.00068 -0.00069 -0.00010 -0.00043 -0.00006 178 4ZZ -0.00248 0.00126 -0.00029 0.00148 0.00005 179 4XY -0.00267 0.00021 -0.00093 0.00116 -0.00004 180 4XZ 0.00016 -0.00130 0.00003 -0.00019 -0.00001 181 4YZ -0.00201 0.00027 -0.00002 0.00097 -0.00003 182 20 H 1S 0.00369 -0.00759 0.00225 -0.00292 -0.00023 183 2S 0.00828 -0.02479 0.00351 -0.00649 -0.00014 184 21 H 1S -0.01060 0.00959 -0.00053 0.00620 0.00079 185 2S -0.02070 -0.01763 -0.00224 0.01228 0.00065 186 22 H 1S -0.04548 -0.00099 -0.02115 -0.00328 0.00113 187 2S -0.04182 -0.00079 -0.03565 -0.01227 0.00162 188 23 H 1S 0.11618 -0.00416 -0.04551 0.06871 -0.00591 189 2S 0.04691 -0.00343 -0.02993 0.05809 -0.00212 11 12 13 14 15 11 4YY 0.00087 12 4ZZ -0.00052 0.00126 13 4XY 0.00000 0.00002 0.00068 14 4XZ 0.00006 -0.00006 0.00012 0.00030 15 4YZ 0.00003 -0.00021 -0.00006 0.00005 0.00167 16 2 C 1S 0.00115 -0.00453 0.00035 0.00042 -0.00436 17 2S -0.00281 0.00878 -0.00061 -0.00098 0.00804 18 2PX 0.00005 -0.00158 -0.00480 -0.00985 -0.00103 19 2PY -0.01111 0.00902 0.00008 -0.00098 -0.00343 20 2PZ -0.00411 0.00143 -0.00098 -0.00112 0.01047 21 3S -0.00213 0.00877 -0.00024 0.00029 0.00975 22 3PX 0.00013 -0.00058 -0.00230 -0.00403 -0.00019 23 3PY -0.00403 0.00360 0.00008 0.00012 -0.00113 24 3PZ -0.00219 0.00066 -0.00076 -0.00079 0.00523 25 4XX -0.00016 0.00000 -0.00005 0.00002 -0.00049 26 4YY 0.00077 -0.00073 -0.00002 0.00006 0.00041 27 4ZZ -0.00040 0.00034 0.00010 -0.00004 -0.00025 28 4XY 0.00000 -0.00005 0.00002 -0.00033 0.00001 29 4XZ 0.00002 0.00002 0.00065 0.00028 0.00001 30 4YZ 0.00001 -0.00025 -0.00003 -0.00002 0.00034 31 3 C 1S -0.00071 -0.00013 -0.00012 0.00000 0.00189 32 2S 0.00137 0.00003 0.00037 0.00016 -0.00402 33 2PX -0.00019 -0.00039 0.00209 0.00025 0.00088 34 2PY -0.00299 -0.00028 -0.00039 -0.00004 0.00573 35 2PZ 0.00315 0.00087 0.00088 -0.00015 -0.01074 36 3S 0.00083 0.00077 -0.00035 -0.00039 -0.00614 37 3PX -0.00009 -0.00014 0.00104 0.00080 0.00024 38 3PY -0.00075 -0.00069 0.00035 0.00026 0.00302 39 3PZ 0.00083 0.00120 0.00036 -0.00024 -0.00537 40 4XX -0.00010 0.00005 -0.00010 -0.00002 0.00027 41 4YY -0.00008 -0.00023 0.00000 0.00001 0.00021 42 4ZZ 0.00029 -0.00001 0.00009 0.00002 -0.00018 43 4XY 0.00002 -0.00001 -0.00021 0.00004 -0.00004 44 4XZ -0.00004 0.00002 0.00050 0.00004 0.00009 45 4YZ -0.00030 0.00031 -0.00003 -0.00001 0.00036 46 4 C 1S -0.00592 0.00371 0.00001 -0.00016 -0.00030 47 2S 0.01068 -0.00824 -0.00007 0.00033 -0.00014 48 2PX 0.00004 -0.00006 0.01478 0.00088 0.00011 49 2PY -0.00498 0.01234 -0.00002 -0.00047 0.00090 50 2PZ -0.00086 0.00024 0.00001 0.00004 0.01454 51 3S 0.01002 -0.00807 0.00037 0.00083 0.00309 52 3PX -0.00002 0.00001 0.01027 0.00097 0.00059 53 3PY -0.00168 0.00440 0.00010 -0.00026 -0.00132 54 3PZ 0.00026 -0.00021 0.00024 -0.00005 0.00400 55 4XX -0.00043 0.00033 -0.00001 -0.00001 -0.00005 56 4YY -0.00008 -0.00009 -0.00001 -0.00003 0.00006 57 4ZZ -0.00009 0.00046 -0.00001 0.00000 0.00001 58 4XY 0.00001 0.00001 -0.00055 0.00005 -0.00013 59 4XZ -0.00003 0.00000 -0.00005 0.00003 -0.00001 60 4YZ -0.00006 -0.00001 -0.00013 0.00001 0.00128 61 5 C 1S 0.00009 -0.00136 -0.00107 -0.00100 0.00012 62 2S -0.00085 0.00198 0.00213 0.00273 -0.00082 63 2PX -0.00184 0.00476 0.00317 0.00373 -0.00181 64 2PY 0.00086 -0.00196 -0.00182 -0.00115 0.00079 65 2PZ -0.00209 0.00457 0.00345 0.00555 -0.00126 66 3S -0.00199 0.00209 0.00284 0.00253 -0.00018 67 3PX -0.00091 0.00155 0.00166 0.00116 -0.00225 68 3PY -0.00030 -0.00032 -0.00141 -0.00065 0.00120 69 3PZ -0.00097 0.00129 0.00112 0.00223 0.00021 70 4XX -0.00007 0.00034 0.00003 -0.00014 -0.00019 71 4YY 0.00029 -0.00032 0.00005 -0.00003 0.00007 72 4ZZ -0.00015 -0.00004 -0.00018 -0.00008 0.00028 73 4XY -0.00015 -0.00006 -0.00008 -0.00014 -0.00003 74 4XZ -0.00014 0.00047 0.00008 0.00019 0.00013 75 4YZ -0.00006 0.00000 -0.00011 -0.00013 -0.00004 76 6 H 1S 0.00005 -0.00124 -0.00109 -0.00176 0.00093 77 2S -0.00037 -0.00161 -0.00238 -0.00209 0.00224 78 7 C 1S -0.00003 0.00025 -0.00009 -0.00018 -0.00008 79 2S 0.00027 -0.00032 0.00039 0.00009 0.00090 80 2PX 0.00000 0.00030 0.00029 0.00052 0.00091 81 2PY -0.00148 0.00186 0.00094 -0.00018 0.00031 82 2PZ -0.00029 0.00053 -0.00011 0.00055 0.00121 83 3S 0.00178 -0.00161 0.00163 0.00082 0.00060 84 3PX -0.00038 0.00038 0.00088 0.00032 0.00161 85 3PY -0.00148 0.00157 0.00092 0.00007 0.00072 86 3PZ -0.00004 0.00015 0.00011 0.00067 -0.00028 87 4XX -0.00007 0.00007 0.00008 -0.00002 0.00014 88 4YY -0.00003 -0.00003 0.00009 0.00006 0.00012 89 4ZZ 0.00007 0.00001 -0.00012 -0.00006 -0.00032 90 4XY 0.00004 -0.00015 -0.00010 -0.00008 0.00018 91 4XZ 0.00005 0.00003 -0.00010 0.00001 -0.00016 92 4YZ 0.00005 -0.00013 -0.00008 -0.00014 0.00014 93 8 H 1S 0.00000 0.00032 0.00035 -0.00003 -0.00127 94 2S 0.00000 0.00065 -0.00029 0.00027 -0.00287 95 9 H 1S -0.00110 -0.00086 -0.00012 0.00003 0.00192 96 2S -0.00096 -0.00132 -0.00031 -0.00005 0.00247 97 10 H 1S 0.00674 -0.00368 -0.00025 0.00042 0.00567 98 2S 0.00694 -0.00599 -0.00019 0.00060 0.00338 99 11 C 1S -0.00017 0.00011 0.00026 0.00017 -0.00010 100 2S 0.00036 -0.00018 -0.00072 -0.00024 0.00066 101 2PX -0.00002 0.00026 -0.00013 0.00034 -0.00077 102 2PY -0.00128 0.00163 -0.00125 0.00004 0.00018 103 2PZ -0.00053 0.00014 -0.00027 -0.00069 0.00099 104 3S 0.00188 -0.00141 -0.00246 -0.00049 0.00128 105 3PX 0.00009 0.00007 -0.00003 0.00009 -0.00108 106 3PY -0.00156 0.00141 -0.00165 -0.00046 0.00031 107 3PZ -0.00016 -0.00007 0.00038 -0.00023 0.00032 108 4XX -0.00005 0.00006 -0.00009 0.00002 0.00009 109 4YY -0.00007 -0.00003 -0.00010 -0.00005 0.00010 110 4ZZ 0.00007 0.00003 0.00016 0.00005 -0.00026 111 4XY -0.00005 0.00017 -0.00012 -0.00017 -0.00019 112 4XZ -0.00007 0.00001 -0.00014 -0.00001 0.00022 113 4YZ 0.00003 -0.00005 0.00005 0.00010 0.00011 114 12 H 1S 0.00023 0.00041 -0.00001 0.00013 -0.00129 115 2S 0.00020 0.00055 0.00140 0.00007 -0.00262 116 13 H 1S -0.00044 0.00067 -0.00095 -0.00031 0.00041 117 2S -0.00072 0.00102 -0.00019 -0.00024 0.00073 118 14 C 1S 0.00030 -0.00076 0.00094 0.00098 0.00037 119 2S -0.00107 0.00090 -0.00177 -0.00229 -0.00101 120 2PX 0.00177 -0.00442 0.00351 0.00614 0.00189 121 2PY 0.00068 -0.00131 0.00180 0.00098 0.00112 122 2PZ -0.00213 0.00198 -0.00279 -0.00454 -0.00139 123 3S -0.00246 0.00074 -0.00399 -0.00336 -0.00185 124 3PX 0.00096 -0.00179 0.00199 0.00339 0.00193 125 3PY -0.00032 -0.00011 0.00167 0.00055 0.00133 126 3PZ -0.00093 0.00016 -0.00112 -0.00230 -0.00046 127 4XX -0.00018 0.00035 -0.00007 0.00000 -0.00016 128 4YY 0.00028 -0.00025 -0.00005 0.00005 0.00005 129 4ZZ -0.00005 -0.00002 0.00017 0.00011 0.00025 130 4XY 0.00014 0.00003 -0.00009 -0.00015 0.00003 131 4XZ 0.00016 -0.00025 0.00005 0.00024 -0.00024 132 4YZ -0.00002 -0.00001 0.00011 0.00014 0.00000 133 15 H 1S 0.00032 -0.00055 0.00104 0.00171 0.00103 134 2S 0.00007 -0.00077 0.00222 0.00174 0.00245 135 16 H 1S -0.00047 -0.00067 0.00002 0.00099 -0.00067 136 2S -0.00032 -0.00012 0.00133 0.00178 -0.00124 137 17 O 1S 0.00021 0.00043 0.00005 0.00024 0.00018 138 2S -0.00033 -0.00091 -0.00008 -0.00044 -0.00024 139 2PX -0.00080 -0.00178 -0.00039 -0.00086 -0.00029 140 2PY 0.00077 0.00134 0.00048 0.00083 -0.00017 141 2PZ -0.00133 -0.00292 -0.00020 -0.00012 0.00054 142 3S -0.00036 -0.00093 0.00022 -0.00141 -0.00173 143 3PX -0.00054 -0.00122 -0.00039 -0.00090 -0.00064 144 3PY 0.00056 0.00101 0.00082 0.00051 -0.00033 145 3PZ -0.00075 -0.00251 -0.00050 -0.00048 0.00056 146 4XX -0.00006 0.00004 0.00009 0.00016 0.00000 147 4YY 0.00009 0.00004 0.00005 0.00004 0.00007 148 4ZZ 0.00000 -0.00006 -0.00012 -0.00007 0.00010 149 4XY -0.00001 -0.00007 -0.00004 -0.00002 -0.00002 150 4XZ -0.00004 0.00003 -0.00001 0.00008 -0.00002 151 4YZ -0.00008 -0.00007 0.00003 0.00002 0.00000 152 18 O 1S -0.00001 0.00001 -0.00020 0.00007 -0.00015 153 2S -0.00006 -0.00013 0.00045 -0.00003 0.00021 154 2PX -0.00053 0.00058 0.00119 0.00004 0.00072 155 2PY 0.00087 -0.00044 -0.00008 0.00005 -0.00017 156 2PZ 0.00023 -0.00046 0.00096 0.00008 0.00037 157 3S -0.00033 -0.00014 0.00089 -0.00047 0.00138 158 3PX -0.00044 0.00060 0.00082 -0.00007 0.00073 159 3PY 0.00080 -0.00041 -0.00047 0.00016 -0.00032 160 3PZ 0.00024 -0.00039 0.00059 -0.00002 0.00021 161 4XX -0.00001 0.00000 0.00001 0.00002 0.00001 162 4YY -0.00002 0.00000 0.00006 0.00004 -0.00003 163 4ZZ 0.00003 -0.00001 -0.00004 0.00004 -0.00012 164 4XY -0.00001 0.00002 -0.00001 0.00001 -0.00005 165 4XZ 0.00001 0.00000 -0.00007 0.00000 0.00002 166 4YZ 0.00003 -0.00001 -0.00007 -0.00002 -0.00001 167 19 C 1S 0.00004 -0.00009 -0.00027 -0.00017 0.00002 168 2S -0.00030 0.00023 0.00081 0.00035 0.00005 169 2PX -0.00025 0.00028 0.00045 0.00037 0.00001 170 2PY -0.00022 -0.00007 -0.00019 -0.00044 -0.00023 171 2PZ -0.00030 -0.00063 0.00070 -0.00026 0.00008 172 3S -0.00024 0.00031 0.00143 0.00050 0.00003 173 3PX -0.00008 -0.00011 -0.00106 -0.00002 -0.00010 174 3PY 0.00012 0.00009 -0.00008 -0.00016 -0.00018 175 3PZ -0.00014 -0.00076 0.00115 -0.00027 0.00023 176 4XX -0.00001 -0.00007 -0.00009 -0.00002 0.00002 177 4YY 0.00000 -0.00006 -0.00002 0.00001 0.00000 178 4ZZ 0.00002 0.00011 0.00003 0.00002 -0.00003 179 4XY 0.00000 0.00006 0.00005 0.00001 0.00002 180 4XZ -0.00001 -0.00003 -0.00007 -0.00001 -0.00001 181 4YZ 0.00006 0.00010 0.00006 0.00006 -0.00001 182 20 H 1S 0.00001 -0.00027 -0.00036 -0.00019 0.00005 183 2S 0.00002 -0.00078 -0.00136 -0.00052 0.00006 184 21 H 1S -0.00016 0.00014 0.00038 0.00009 -0.00006 185 2S -0.00002 0.00079 -0.00141 0.00009 -0.00035 186 22 H 1S 0.00142 0.00146 -0.00069 -0.00006 0.00932 187 2S -0.00156 0.00314 -0.00068 -0.00012 0.00963 188 23 H 1S -0.00228 0.00728 0.00092 -0.00111 -0.01425 189 2S -0.00188 0.00645 0.00082 -0.00077 -0.01328 16 17 18 19 20 16 2 C 1S 2.05297 17 2S -0.05118 0.30955 18 2PX 0.00238 0.00076 0.38625 19 2PY 0.00475 -0.00177 -0.00001 0.41093 20 2PZ 0.00030 -0.00056 0.00078 0.00040 0.38916 21 3S -0.21887 0.29790 -0.05696 0.00546 -0.00351 22 3PX -0.00066 0.00659 0.16301 -0.00385 0.00234 23 3PY -0.01886 0.00322 -0.02454 0.16094 0.00190 24 3PZ 0.00487 -0.00839 0.01704 0.00080 0.16833 25 4XX -0.01365 -0.00740 0.00171 0.00844 -0.01130 26 4YY -0.01744 0.00096 0.00022 -0.02305 0.00108 27 4ZZ -0.01388 -0.00649 -0.00155 0.01059 0.01052 28 4XY 0.00005 0.00024 0.01046 -0.00093 0.00017 29 4XZ -0.00004 0.00002 -0.01228 0.00012 -0.00316 30 4YZ 0.00007 -0.00029 -0.00017 0.00149 0.01233 31 3 C 1S -0.00523 0.00619 0.00094 0.00897 0.00104 32 2S 0.00619 -0.02383 -0.00470 -0.02923 0.00147 33 2PX 0.00094 -0.00470 -0.04535 -0.00147 0.00297 34 2PY -0.00897 0.02923 0.00147 0.02700 0.00131 35 2PZ 0.00104 0.00147 0.00297 -0.00130 -0.05069 36 3S 0.02966 -0.01989 0.01084 -0.01591 -0.02501 37 3PX -0.00006 -0.00223 -0.03744 0.00197 -0.00318 38 3PY -0.01124 0.00176 -0.00914 -0.02136 0.02096 39 3PZ 0.00209 -0.00235 0.00759 -0.00664 -0.02646 40 4XX -0.00030 -0.00066 0.00058 -0.00165 0.00160 41 4YY -0.00116 0.00100 -0.00011 0.00186 0.00013 42 4ZZ -0.00040 -0.00056 -0.00052 -0.00159 -0.00100 43 4XY 0.00007 0.00001 0.00155 0.00003 0.00008 44 4XZ -0.00005 0.00015 -0.00088 0.00006 0.00014 45 4YZ -0.00022 0.00030 -0.00006 0.00012 0.00224 46 4 C 1S -0.00335 0.00821 -0.00071 0.01189 0.01099 47 2S 0.00731 -0.01878 0.00265 -0.02706 -0.03236 48 2PX 0.00058 -0.00116 -0.03771 -0.00133 -0.00225 49 2PY -0.01074 0.03094 -0.00341 0.03501 0.03582 50 2PZ -0.00478 0.01414 -0.00283 0.00691 0.01999 51 3S -0.00468 -0.01664 -0.01563 -0.08365 0.00758 52 3PX 0.00000 -0.00113 -0.03620 -0.00156 0.00103 53 3PY -0.00303 0.01537 0.00173 0.04550 -0.00930 54 3PZ 0.00516 0.00490 0.00507 0.00341 -0.01937 55 4XX -0.00011 0.00022 0.00016 -0.00009 -0.00078 56 4YY -0.00071 0.00137 -0.00019 0.00298 0.00315 57 4ZZ -0.00013 0.00003 -0.00039 0.00028 0.00087 58 4XY 0.00012 -0.00037 -0.00209 -0.00039 -0.00088 59 4XZ 0.00000 0.00016 0.00025 0.00004 -0.00015 60 4YZ -0.00189 0.00402 -0.00088 0.00573 0.01074 61 5 C 1S 0.01034 -0.02019 0.05102 -0.02225 0.03379 62 2S -0.02091 0.03153 -0.10880 0.04322 -0.07556 63 2PX -0.04312 0.08555 -0.16262 0.08518 -0.13859 64 2PY 0.02028 -0.04300 0.09857 -0.02739 0.06575 65 2PZ -0.03938 0.07801 -0.15879 0.06286 -0.10315 66 3S 0.01726 0.01479 -0.09957 0.06823 -0.05988 67 3PX 0.00098 0.00951 -0.04120 0.03502 -0.06692 68 3PY 0.00529 -0.00735 0.04557 0.00668 0.03587 69 3PZ -0.00304 0.02310 -0.05848 0.02436 -0.02838 70 4XX -0.00311 0.00578 0.00544 0.00456 -0.00856 71 4YY 0.00109 -0.00316 0.00365 -0.01024 0.00272 72 4ZZ 0.00005 -0.00069 -0.00088 0.00132 0.01047 73 4XY 0.00292 -0.00531 0.00550 0.00446 0.00517 74 4XZ -0.00504 0.00918 -0.01096 0.00563 -0.00310 75 4YZ 0.00195 -0.00344 0.00371 0.00386 0.00154 76 6 H 1S 0.01149 -0.02385 0.02467 -0.00271 0.03760 77 2S 0.01621 -0.02898 0.05029 -0.00352 0.08202 78 7 C 1S -0.00250 0.00622 -0.00612 0.01006 -0.00477 79 2S 0.00628 -0.01170 0.01984 -0.02015 0.01593 80 2PX 0.00187 -0.00964 0.00129 -0.00681 0.00901 81 2PY -0.01030 0.02767 -0.03219 0.03819 -0.02183 82 2PZ 0.00355 -0.00990 0.01439 -0.00655 0.01083 83 3S -0.00174 -0.02672 0.00698 -0.07810 0.01066 84 3PX -0.00055 -0.00417 -0.00647 -0.00447 0.01639 85 3PY -0.00496 0.01896 -0.01885 0.04585 -0.01155 86 3PZ -0.00095 -0.00724 -0.00463 -0.00155 -0.00861 87 4XX -0.00035 0.00000 -0.00131 0.00027 0.00019 88 4YY -0.00040 0.00047 -0.00088 0.00094 -0.00086 89 4ZZ -0.00010 0.00047 0.00064 0.00004 -0.00044 90 4XY 0.00084 -0.00169 0.00454 -0.00347 0.00377 91 4XZ 0.00021 -0.00101 0.00080 -0.00078 0.00062 92 4YZ 0.00104 -0.00194 0.00509 -0.00279 0.00362 93 8 H 1S -0.00363 0.01061 -0.01619 0.00948 -0.01529 94 2S -0.00518 0.01287 -0.02587 0.02039 -0.03079 95 9 H 1S -0.00268 0.00904 0.00036 0.00793 -0.00113 96 2S -0.00344 0.01539 0.00442 0.02232 -0.00649 97 10 H 1S -0.05610 0.10573 -0.00381 -0.27019 0.00796 98 2S -0.01339 0.02466 -0.00305 -0.23867 0.01236 99 11 C 1S -0.00208 0.00510 0.00380 0.00993 -0.00364 100 2S 0.00475 -0.00992 -0.01258 -0.01840 0.00986 101 2PX -0.00401 0.01731 0.01257 0.00997 -0.01239 102 2PY -0.00800 0.02441 0.03269 0.03556 -0.01393 103 2PZ 0.00169 -0.00839 -0.00627 -0.00430 0.00485 104 3S -0.00137 -0.02016 -0.00387 -0.08173 0.02189 105 3PX -0.00048 0.01138 0.00993 0.00977 -0.01516 106 3PY -0.00412 0.01726 0.03073 0.04888 -0.00991 107 3PZ 0.00033 -0.00500 -0.00705 -0.00334 -0.00246 108 4XX 0.00000 -0.00050 -0.00030 -0.00043 0.00099 109 4YY -0.00051 0.00068 0.00142 0.00138 -0.00081 110 4ZZ -0.00021 0.00070 -0.00012 0.00031 -0.00067 111 4XY -0.00116 0.00262 0.00676 0.00364 -0.00357 112 4XZ -0.00028 0.00101 0.00111 0.00075 -0.00025 113 4YZ 0.00062 -0.00138 -0.00333 -0.00199 0.00195 114 12 H 1S -0.00231 0.00988 0.01297 0.00803 -0.01077 115 2S -0.00336 0.01151 0.01381 0.01768 -0.02343 116 13 H 1S -0.00283 0.01032 0.01719 0.00854 -0.00581 117 2S -0.00450 0.01231 0.02112 0.01771 -0.00481 118 14 C 1S 0.00983 -0.01677 -0.05116 -0.02174 0.02633 119 2S -0.01889 0.02710 0.09974 0.03999 -0.05438 120 2PX 0.05075 -0.10780 -0.22422 -0.08681 0.11780 121 2PY 0.01727 -0.03804 -0.09293 -0.02437 0.04759 122 2PZ -0.02572 0.05398 0.12018 0.04526 -0.05369 123 3S 0.01880 -0.00032 0.14167 0.07643 -0.05984 124 3PX 0.00581 -0.02974 -0.12689 -0.04044 0.05702 125 3PY 0.00392 -0.00635 -0.04895 0.00465 0.02535 126 3PZ -0.00209 0.01231 0.06711 0.01872 -0.02018 127 4XX -0.00361 0.00668 -0.00116 0.00566 -0.00858 128 4YY 0.00090 -0.00250 -0.00352 -0.00941 0.00180 129 4ZZ 0.00054 -0.00161 -0.00111 0.00046 0.00937 130 4XY -0.00311 0.00578 0.00649 -0.00443 -0.00418 131 4XZ 0.00335 -0.00682 -0.00818 -0.00376 -0.00307 132 4YZ 0.00156 -0.00283 -0.00430 0.00246 0.00068 133 15 H 1S 0.00735 -0.01926 -0.01976 -0.00083 0.02936 134 2S 0.01074 -0.02313 -0.03345 -0.00314 0.06888 135 16 H 1S 0.00744 -0.02038 -0.03405 0.00018 -0.00134 136 2S 0.00946 -0.02187 -0.06976 0.00050 -0.00933 137 17 O 1S -0.00205 0.00602 -0.01202 -0.00124 0.00028 138 2S 0.00420 -0.01145 0.02594 0.00301 0.00136 139 2PX 0.01804 -0.03191 0.07268 -0.01158 0.02060 140 2PY -0.00523 0.01365 -0.01464 -0.00471 -0.01141 141 2PZ 0.01901 -0.02584 0.05309 -0.02004 0.02747 142 3S 0.00708 -0.02334 0.06710 0.00721 -0.01491 143 3PX 0.01311 -0.02569 0.06122 -0.00699 0.01023 144 3PY -0.00434 0.01001 -0.00949 -0.00341 -0.01400 145 3PZ 0.01698 -0.02530 0.05091 -0.02166 0.03115 146 4XX -0.00084 0.00124 -0.00594 0.00156 -0.00204 147 4YY -0.00072 0.00153 -0.00080 -0.00137 0.00008 148 4ZZ 0.00016 0.00001 0.00103 -0.00039 0.00313 149 4XY 0.00075 -0.00170 0.00393 -0.00080 0.00118 150 4XZ -0.00013 0.00075 -0.00173 0.00026 -0.00051 151 4YZ 0.00045 -0.00054 0.00091 0.00039 -0.00001 152 18 O 1S -0.00016 -0.00071 0.00098 -0.00072 -0.00069 153 2S -0.00049 0.00228 -0.00687 0.00349 -0.00195 154 2PX -0.00165 0.00971 -0.01378 0.00915 -0.00702 155 2PY 0.00136 -0.00487 0.00630 -0.00940 0.00642 156 2PZ 0.00266 -0.00142 0.00298 -0.00715 0.00666 157 3S 0.00402 -0.00189 0.00510 0.00181 0.01903 158 3PX -0.00110 0.00853 -0.01015 0.00905 -0.00175 159 3PY 0.00046 -0.00378 0.00140 -0.00973 0.00321 160 3PZ 0.00198 0.00010 0.00239 -0.00600 0.00468 161 4XX 0.00011 0.00000 -0.00017 0.00052 -0.00019 162 4YY -0.00027 0.00031 -0.00129 0.00041 -0.00125 163 4ZZ -0.00046 0.00049 -0.00228 0.00096 -0.00163 164 4XY -0.00033 0.00035 -0.00093 0.00085 -0.00068 165 4XZ 0.00010 -0.00016 0.00048 -0.00032 0.00039 166 4YZ 0.00007 -0.00037 0.00079 -0.00052 0.00038 167 19 C 1S 0.00086 -0.00202 0.00411 -0.00060 0.00266 168 2S -0.00191 0.00647 -0.01134 0.00287 -0.00663 169 2PX -0.00265 0.00743 -0.01068 0.00200 -0.00826 170 2PY 0.00103 -0.00388 0.01143 0.00476 0.00144 171 2PZ 0.00193 -0.00556 0.01078 -0.00265 0.00410 172 3S -0.00422 0.00732 -0.02372 0.00625 -0.00804 173 3PX -0.00083 0.00055 0.00008 0.00012 -0.00359 174 3PY -0.00030 0.00081 0.00835 0.00056 -0.00189 175 3PZ 0.00340 -0.00686 0.01659 -0.00450 0.00852 176 4XX 0.00085 -0.00122 0.00300 -0.00059 0.00151 177 4YY 0.00028 -0.00034 -0.00005 -0.00025 0.00054 178 4ZZ -0.00083 0.00117 -0.00252 0.00088 -0.00122 179 4XY -0.00055 0.00094 -0.00273 0.00085 -0.00087 180 4XZ 0.00013 -0.00019 -0.00005 0.00032 0.00040 181 4YZ -0.00077 0.00136 -0.00282 0.00041 -0.00145 182 20 H 1S 0.00303 -0.00476 0.01069 -0.00195 0.00571 183 2S 0.00611 -0.01070 0.02739 -0.00593 0.01110 184 21 H 1S -0.00254 0.00342 -0.00692 0.00233 -0.00548 185 2S -0.00545 0.00713 -0.01370 0.00492 -0.01259 186 22 H 1S -0.00729 0.01717 -0.00256 0.01850 0.03755 187 2S -0.01089 0.02137 -0.00652 0.03312 0.07437 188 23 H 1S 0.01137 -0.02453 0.00242 -0.00039 -0.05276 189 2S 0.01490 -0.02506 0.00709 0.00445 -0.09692 21 22 23 24 25 21 3S 0.38163 22 3PX -0.02089 0.07566 23 3PY 0.04078 -0.01388 0.08385 24 3PZ -0.02362 0.00693 -0.00413 0.08323 25 4XX -0.00773 0.00058 0.00235 -0.00394 0.00139 26 4YY 0.00363 0.00034 -0.00801 0.00032 -0.00064 27 4ZZ -0.00659 -0.00080 0.00342 0.00408 0.00000 28 4XY -0.00135 0.00371 -0.00126 0.00039 -0.00001 29 4XZ 0.00105 -0.00456 0.00029 -0.00183 0.00003 30 4YZ -0.00032 0.00009 0.00068 0.00427 -0.00031 31 3 C 1S 0.02966 -0.00006 0.01124 0.00209 -0.00030 32 2S -0.01989 -0.00223 -0.00176 -0.00235 -0.00066 33 2PX 0.01084 -0.03744 0.00914 0.00759 0.00058 34 2PY 0.01591 -0.00197 -0.02136 0.00664 0.00165 35 2PZ -0.02501 -0.00318 -0.02096 -0.02646 0.00160 36 3S -0.01427 0.00724 0.01069 -0.02036 -0.00109 37 3PX 0.00724 -0.02424 0.00699 0.00002 0.00057 38 3PY -0.01069 -0.00699 -0.02588 0.01432 0.00059 39 3PZ -0.02036 0.00002 -0.01432 -0.00844 0.00039 40 4XX -0.00109 0.00057 -0.00059 0.00039 0.00002 41 4YY 0.00023 -0.00028 -0.00030 0.00044 -0.00003 42 4ZZ -0.00088 -0.00027 -0.00126 -0.00033 0.00010 43 4XY -0.00064 0.00180 0.00009 0.00008 0.00000 44 4XZ 0.00030 -0.00028 -0.00011 -0.00056 -0.00011 45 4YZ 0.00117 -0.00001 0.00061 0.00222 -0.00008 46 4 C 1S 0.00712 -0.00114 0.00464 0.00858 0.00025 47 2S -0.01490 0.00124 -0.01049 -0.01978 -0.00036 48 2PX -0.00085 -0.02063 -0.00228 -0.00590 -0.00191 49 2PY 0.03005 -0.00424 0.00241 0.03801 0.00170 50 2PZ 0.03445 -0.00109 0.00094 0.02768 0.00049 51 3S -0.00388 -0.00674 -0.03037 -0.00114 -0.00166 52 3PX -0.00049 -0.01733 -0.00165 -0.00319 -0.00139 53 3PY 0.01127 -0.00009 0.00935 0.00211 0.00197 54 3PZ 0.00999 0.00272 0.00173 -0.00236 0.00018 55 4XX 0.00004 -0.00001 -0.00011 -0.00004 0.00009 56 4YY 0.00083 -0.00009 0.00075 0.00083 -0.00010 57 4ZZ 0.00077 -0.00014 0.00069 0.00120 0.00005 58 4XY 0.00035 -0.00104 0.00035 -0.00036 0.00010 59 4XZ -0.00039 0.00080 -0.00026 -0.00024 -0.00002 60 4YZ 0.00614 -0.00024 0.00302 0.00537 -0.00027 61 5 C 1S 0.00722 0.00517 -0.00227 0.00957 -0.00282 62 2S 0.00649 -0.02651 0.01025 -0.02422 0.00505 63 2PX 0.09030 -0.07396 0.04094 -0.06001 -0.00149 64 2PY -0.03956 0.04871 -0.00595 0.05114 -0.00409 65 2PZ 0.12330 -0.06912 0.04311 -0.05109 0.00592 66 3S -0.02614 -0.01525 0.00654 -0.01313 0.00521 67 3PX -0.01980 -0.01764 0.00154 -0.02179 0.00184 68 3PY -0.01062 0.02522 -0.00193 0.02447 -0.00153 69 3PZ 0.02769 -0.02296 0.01055 -0.01298 0.00250 70 4XX 0.01378 0.00202 0.00434 -0.00613 0.00042 71 4YY -0.00342 0.00114 -0.00336 0.00244 -0.00047 72 4ZZ -0.00772 -0.00040 -0.00260 0.00517 -0.00023 73 4XY -0.00463 0.00167 0.00309 0.00317 0.00021 74 4XZ 0.01624 -0.00480 0.00566 -0.00286 -0.00046 75 4YZ -0.00438 0.00279 0.00129 0.00031 -0.00006 76 6 H 1S -0.07634 0.01858 -0.02208 0.02020 -0.00088 77 2S -0.08584 0.02561 -0.02467 0.03975 -0.00201 78 7 C 1S 0.00383 -0.00357 0.00294 -0.00441 0.00034 79 2S -0.01436 0.01256 -0.00889 0.01076 -0.00111 80 2PX 0.00661 0.00843 0.01296 0.00840 -0.00184 81 2PY 0.04190 -0.02393 0.00742 -0.03643 0.00230 82 2PZ -0.02426 0.02972 0.00984 0.00370 -0.00140 83 3S -0.02303 -0.00094 -0.02350 0.01098 -0.00178 84 3PX -0.00144 -0.00186 0.00104 0.01187 -0.00108 85 3PY 0.02437 -0.00760 0.01133 -0.01694 0.00152 86 3PZ -0.01659 0.00756 0.00102 -0.00451 0.00056 87 4XX 0.00089 -0.00084 0.00172 -0.00109 -0.00006 88 4YY -0.00042 0.00060 -0.00009 0.00108 0.00008 89 4ZZ -0.00028 -0.00089 -0.00157 -0.00061 0.00011 90 4XY -0.00157 0.00213 -0.00172 0.00150 -0.00003 91 4XZ 0.00102 0.00085 0.00160 0.00001 -0.00011 92 4YZ -0.00442 0.00298 -0.00184 0.00210 -0.00022 93 8 H 1S 0.02058 -0.02136 -0.00660 -0.01121 0.00149 94 2S 0.01645 -0.02336 -0.00466 -0.01834 0.00267 95 9 H 1S 0.00200 -0.00186 -0.01244 0.00269 0.00041 96 2S 0.01366 0.00049 -0.00314 0.00151 -0.00005 97 10 H 1S 0.10675 0.00279 -0.10034 0.00006 -0.00876 98 2S 0.03118 -0.00027 -0.08286 0.00576 -0.00718 99 11 C 1S 0.00215 0.00361 0.00467 -0.00247 0.00031 100 2S -0.00462 -0.00893 -0.00866 0.00545 -0.00088 101 2PX -0.00698 0.01632 -0.02353 -0.02002 0.00064 102 2PY 0.01415 0.03079 0.00995 -0.01501 0.00266 103 2PZ 0.00279 -0.01835 0.01284 -0.00662 -0.00052 104 3S -0.01653 -0.00422 -0.03344 0.01539 -0.00192 105 3PX 0.00021 0.01006 -0.00717 -0.01573 0.00007 106 3PY 0.00898 0.01985 0.01570 -0.00621 0.00218 107 3PZ -0.00041 -0.01094 0.00328 -0.00546 0.00002 108 4XX 0.00008 0.00017 0.00083 -0.00019 -0.00006 109 4YY 0.00034 -0.00039 0.00028 0.00037 0.00017 110 4ZZ -0.00062 0.00095 -0.00111 -0.00051 0.00006 111 4XY 0.00125 0.00316 0.00051 -0.00197 -0.00003 112 4XZ 0.00048 0.00087 -0.00059 -0.00053 0.00002 113 4YZ -0.00116 -0.00225 -0.00057 0.00039 -0.00025 114 12 H 1S 0.00016 0.01801 -0.00885 -0.00145 0.00123 115 2S -0.00033 0.01657 -0.00549 -0.00854 0.00209 116 13 H 1S 0.00051 0.01078 -0.00696 -0.01444 0.00005 117 2S 0.00478 0.01281 -0.00007 -0.01264 -0.00027 118 14 C 1S 0.00254 -0.00970 -0.00807 0.00339 -0.00407 119 2S 0.00629 0.02583 0.01510 -0.01170 0.00714 120 2PX -0.08029 -0.09268 -0.01687 0.04712 0.00256 121 2PY -0.01326 -0.05045 -0.00817 0.02461 -0.00585 122 2PZ 0.04844 0.05953 0.01548 -0.01290 0.00763 123 3S -0.04647 0.03874 0.01497 -0.00445 0.00902 124 3PX -0.00219 -0.05109 -0.00080 0.01894 0.00044 125 3PY 0.00488 -0.02509 0.00000 0.01150 -0.00302 126 3PZ -0.00332 0.03220 -0.00006 -0.00160 0.00389 127 4XX 0.00695 0.00023 0.00249 -0.00376 0.00050 128 4YY -0.00152 -0.00154 -0.00371 0.00079 -0.00040 129 4ZZ -0.00287 -0.00050 -0.00014 0.00356 -0.00028 130 4XY 0.00422 0.00316 -0.00310 -0.00230 -0.00032 131 4XZ -0.00571 -0.00348 -0.00074 -0.00119 0.00047 132 4YZ -0.00218 -0.00266 0.00150 -0.00042 -0.00015 133 15 H 1S -0.02989 -0.01757 0.00079 0.00919 -0.00127 134 2S -0.03484 -0.01871 -0.00308 0.02391 -0.00358 135 16 H 1S -0.01805 -0.01388 0.00932 0.00458 0.00817 136 2S -0.00923 -0.02561 0.01128 -0.00259 0.00582 137 17 O 1S -0.00378 0.00261 -0.00936 -0.00346 -0.00109 138 2S 0.01227 -0.00377 0.02024 0.00587 0.00239 139 2PX -0.12311 0.04175 -0.04587 0.02453 0.01078 140 2PY 0.03910 0.02341 -0.02376 -0.03382 0.00115 141 2PZ -0.22632 0.01812 -0.09214 0.05856 0.00248 142 3S -0.00180 0.00133 0.02771 0.01015 0.00206 143 3PX -0.09796 0.03137 -0.03606 0.01688 0.00659 144 3PY 0.02837 0.01519 -0.01492 -0.02534 0.00123 145 3PZ -0.16973 0.01863 -0.06858 0.04801 0.00209 146 4XX -0.00132 -0.00214 -0.00021 -0.00035 0.00043 147 4YY 0.00402 0.00150 -0.00145 -0.00219 -0.00009 148 4ZZ -0.00054 0.00063 -0.00008 0.00110 -0.00023 149 4XY -0.00490 0.00293 -0.00213 0.00114 0.00041 150 4XZ -0.00134 -0.00097 -0.00097 0.00021 0.00004 151 4YZ -0.00755 0.00025 -0.00289 0.00134 0.00015 152 18 O 1S 0.00838 -0.00072 0.00181 -0.00194 0.00031 153 2S -0.01741 -0.00072 -0.00305 0.00090 -0.00062 154 2PX -0.00723 -0.00589 -0.01267 -0.00962 0.00122 155 2PY -0.00236 0.01384 -0.00674 0.01491 -0.00021 156 2PZ -0.02074 0.00116 -0.02091 0.01741 -0.00016 157 3S -0.03298 0.00455 -0.00421 0.02241 -0.00195 158 3PX 0.00281 -0.00532 -0.00565 -0.00421 0.00057 159 3PY 0.00105 0.00900 -0.00498 0.00873 -0.00024 160 3PZ -0.01593 -0.00058 -0.01749 0.01257 -0.00006 161 4XX -0.00141 0.00011 -0.00047 -0.00011 0.00010 162 4YY 0.00069 -0.00087 0.00017 -0.00178 0.00004 163 4ZZ 0.00256 -0.00144 0.00110 -0.00124 0.00007 164 4XY 0.00099 -0.00056 0.00063 -0.00033 0.00002 165 4XZ -0.00072 0.00063 -0.00032 0.00036 -0.00003 166 4YZ 0.00053 0.00035 0.00045 -0.00009 -0.00002 167 19 C 1S -0.00328 0.00051 0.00090 0.00243 0.00008 168 2S 0.00332 -0.00122 -0.00509 -0.00880 -0.00012 169 2PX 0.01738 -0.00004 -0.00207 -0.01846 -0.00121 170 2PY 0.00732 -0.00218 0.01521 0.00280 0.00118 171 2PZ 0.00776 0.00723 0.01423 0.00342 -0.00006 172 3S 0.00846 -0.00673 -0.00216 -0.01096 -0.00046 173 3PX -0.00273 0.00091 -0.00492 -0.00543 -0.00012 174 3PY 0.01510 0.00321 0.00529 -0.00224 0.00068 175 3PZ -0.02199 0.00779 -0.00590 0.00923 0.00039 176 4XX -0.00742 0.00169 -0.00342 0.00198 0.00047 177 4YY -0.00288 -0.00088 -0.00090 0.00166 -0.00026 178 4ZZ 0.01019 -0.00060 0.00476 -0.00308 -0.00016 179 4XY 0.00404 -0.00186 0.00231 -0.00085 -0.00018 180 4XZ -0.00240 -0.00038 -0.00029 0.00146 0.00002 181 4YZ 0.00705 -0.00079 0.00137 -0.00192 -0.00016 182 20 H 1S -0.03103 0.00356 -0.01264 0.01209 0.00164 183 2S -0.05419 0.00979 -0.02187 0.01957 0.00231 184 21 H 1S 0.03485 0.00089 0.01877 -0.01100 -0.00060 185 2S 0.06597 -0.00319 0.03389 -0.01845 -0.00105 186 22 H 1S 0.03201 -0.00138 0.00565 0.03140 -0.00001 187 2S 0.03730 -0.00281 0.01546 0.04551 -0.00094 188 23 H 1S -0.04594 -0.00038 -0.00462 -0.02596 0.00200 189 2S -0.04296 0.00163 -0.00435 -0.04190 0.00392 26 27 28 29 30 26 4YY 0.00185 27 4ZZ -0.00073 0.00140 28 4XY 0.00006 -0.00005 0.00063 29 4XZ -0.00002 0.00000 -0.00021 0.00119 30 4YZ -0.00004 0.00039 -0.00001 -0.00007 0.00074 31 3 C 1S -0.00116 -0.00040 -0.00007 -0.00005 0.00022 32 2S 0.00100 -0.00056 -0.00001 0.00015 -0.00030 33 2PX -0.00011 -0.00052 -0.00155 -0.00088 0.00006 34 2PY -0.00186 0.00159 0.00003 -0.00006 0.00012 35 2PZ 0.00013 -0.00100 -0.00008 0.00014 -0.00224 36 3S 0.00023 -0.00088 0.00064 0.00030 -0.00117 37 3PX -0.00028 -0.00027 -0.00180 -0.00028 0.00001 38 3PY 0.00030 0.00126 0.00009 0.00011 0.00061 39 3PZ 0.00044 -0.00033 -0.00008 -0.00056 -0.00222 40 4XX -0.00003 0.00010 0.00000 -0.00011 0.00008 41 4YY 0.00019 -0.00004 0.00000 0.00000 0.00002 42 4ZZ -0.00004 0.00002 0.00000 0.00010 -0.00002 43 4XY 0.00000 0.00000 -0.00028 -0.00011 0.00001 44 4XZ 0.00000 0.00010 0.00011 0.00051 0.00002 45 4YZ -0.00002 0.00002 0.00001 -0.00002 -0.00025 46 4 C 1S -0.00160 0.00067 0.00005 -0.00008 -0.00140 47 2S 0.00369 -0.00178 -0.00020 0.00014 0.00256 48 2PX 0.00030 0.00178 0.00188 0.01288 0.00024 49 2PY -0.00722 0.00179 0.00040 0.00008 -0.00703 50 2PZ -0.00172 0.00111 0.00038 0.00072 -0.00140 51 3S 0.00578 -0.00204 -0.00023 0.00070 0.00318 52 3PX 0.00014 0.00138 0.00100 0.00936 0.00020 53 3PY -0.00416 0.00081 0.00006 0.00025 -0.00238 54 3PZ -0.00015 -0.00051 0.00025 0.00049 -0.00148 55 4XX -0.00010 -0.00003 0.00002 -0.00002 -0.00021 56 4YY -0.00008 0.00029 -0.00002 -0.00004 0.00030 57 4ZZ -0.00023 -0.00001 0.00001 0.00002 -0.00031 58 4XY 0.00000 -0.00009 -0.00021 -0.00050 -0.00003 59 4XZ 0.00001 0.00002 -0.00004 0.00004 0.00001 60 4YZ -0.00021 0.00018 -0.00004 -0.00009 0.00036 61 5 C 1S 0.00112 -0.00101 0.00252 -0.00477 0.00204 62 2S -0.00309 0.00065 -0.00544 0.00966 -0.00422 63 2PX -0.00423 -0.00039 -0.00469 0.00793 -0.00491 64 2PY 0.00802 -0.00275 -0.00387 -0.00615 -0.00285 65 2PZ -0.00140 -0.00879 -0.00612 0.00226 -0.00360 66 3S -0.00476 0.00134 -0.00547 0.01046 -0.00365 67 3PX -0.00287 0.00052 -0.00129 0.00336 -0.00267 68 3PY 0.00222 -0.00031 -0.00162 -0.00332 -0.00078 69 3PZ -0.00099 -0.00304 -0.00247 0.00080 -0.00067 70 4XX -0.00026 -0.00043 0.00029 -0.00033 -0.00014 71 4YY 0.00088 -0.00032 -0.00009 -0.00015 -0.00015 72 4ZZ -0.00036 0.00073 0.00020 0.00003 0.00051 73 4XY -0.00026 0.00017 0.00013 -0.00020 0.00015 74 4XZ -0.00013 -0.00005 -0.00037 0.00034 -0.00013 75 4YZ -0.00031 0.00046 0.00010 0.00009 0.00008 76 6 H 1S -0.00299 0.00693 0.00230 0.00340 0.00201 77 2S -0.00261 0.00697 0.00302 -0.00041 0.00394 78 7 C 1S -0.00128 0.00037 0.00079 -0.00029 0.00066 79 2S 0.00284 -0.00066 -0.00115 0.00057 -0.00116 80 2PX 0.00107 -0.00018 -0.00101 0.00177 -0.00065 81 2PY -0.00724 0.00295 0.00562 0.00127 0.00439 82 2PZ 0.00069 -0.00011 -0.00035 0.00167 -0.00021 83 3S 0.00588 -0.00193 -0.00181 0.00075 -0.00171 84 3PX 0.00027 0.00063 -0.00032 0.00109 -0.00003 85 3PY -0.00453 0.00191 0.00186 0.00136 0.00166 86 3PZ -0.00017 -0.00004 -0.00080 0.00080 -0.00021 87 4XX -0.00023 0.00010 0.00025 0.00005 0.00015 88 4YY 0.00014 -0.00006 -0.00032 0.00024 -0.00026 89 4ZZ -0.00015 0.00008 0.00018 -0.00022 0.00015 90 4XY 0.00017 0.00002 0.00012 -0.00015 0.00014 91 4XZ 0.00010 -0.00010 -0.00010 0.00002 -0.00006 92 4YZ 0.00012 0.00022 0.00017 -0.00002 0.00008 93 8 H 1S -0.00129 0.00013 0.00073 -0.00056 0.00050 94 2S -0.00230 -0.00008 0.00032 -0.00103 0.00045 95 9 H 1S 0.00016 0.00029 0.00009 0.00002 -0.00016 96 2S 0.00091 -0.00058 -0.00006 -0.00019 -0.00042 97 10 H 1S 0.01704 -0.00944 0.00061 -0.00007 -0.00085 98 2S 0.01602 -0.00789 0.00037 -0.00030 -0.00071 99 11 C 1S -0.00136 0.00047 -0.00097 0.00048 0.00055 100 2S 0.00282 -0.00094 0.00181 -0.00093 -0.00103 101 2PX -0.00088 0.00160 -0.00109 0.00175 0.00053 102 2PY -0.00679 0.00263 -0.00671 -0.00093 0.00351 103 2PZ 0.00027 -0.00057 0.00051 -0.00210 -0.00016 104 3S 0.00626 -0.00236 0.00183 -0.00275 -0.00115 105 3PX -0.00036 0.00045 -0.00039 0.00108 0.00016 106 3PY -0.00496 0.00167 -0.00285 -0.00183 0.00151 107 3PZ -0.00002 -0.00005 0.00035 -0.00065 0.00002 108 4XX -0.00011 0.00008 -0.00019 -0.00004 0.00009 109 4YY 0.00002 -0.00009 0.00029 -0.00024 -0.00016 110 4ZZ -0.00015 0.00012 -0.00020 0.00024 0.00012 111 4XY -0.00013 0.00003 0.00015 -0.00021 -0.00013 112 4XZ -0.00005 0.00006 -0.00004 -0.00004 0.00001 113 4YZ 0.00009 0.00023 -0.00011 -0.00018 0.00001 114 12 H 1S -0.00097 0.00017 -0.00096 0.00131 0.00041 115 2S -0.00193 0.00011 -0.00080 0.00263 0.00046 116 13 H 1S -0.00106 0.00119 -0.00108 -0.00091 0.00052 117 2S -0.00186 0.00181 -0.00111 -0.00046 0.00047 118 14 C 1S 0.00150 0.00051 -0.00283 0.00403 0.00156 119 2S -0.00328 -0.00196 0.00531 -0.00758 -0.00312 120 2PX 0.00221 0.00141 -0.00676 0.00855 0.00489 121 2PY 0.00756 -0.00098 0.00476 0.00435 -0.00227 122 2PZ -0.00154 -0.00901 0.00429 0.00292 -0.00126 123 3S -0.00591 -0.00104 0.00618 -0.01044 -0.00346 124 3PX 0.00168 0.00005 -0.00384 0.00479 0.00255 125 3PY 0.00256 0.00036 0.00220 0.00313 -0.00077 126 3PZ -0.00099 -0.00358 0.00253 0.00137 -0.00021 127 4XX -0.00043 -0.00037 -0.00021 0.00031 -0.00018 128 4YY 0.00080 -0.00027 0.00014 0.00011 -0.00010 129 4ZZ -0.00024 0.00070 -0.00022 -0.00021 0.00042 130 4XY 0.00035 -0.00019 0.00018 -0.00015 -0.00015 131 4XZ 0.00004 -0.00016 -0.00026 0.00033 -0.00007 132 4YZ -0.00020 0.00040 -0.00013 -0.00017 0.00003 133 15 H 1S -0.00243 0.00610 -0.00183 -0.00525 0.00118 134 2S -0.00181 0.00713 -0.00214 -0.00229 0.00295 135 16 H 1S -0.00290 -0.00273 -0.00173 0.00225 0.00103 136 2S -0.00238 -0.00199 -0.00299 0.00496 0.00071 137 17 O 1S 0.00001 0.00020 -0.00006 0.00023 0.00018 138 2S 0.00008 -0.00037 0.00040 -0.00059 -0.00012 139 2PX -0.00266 -0.00224 0.00287 -0.00157 0.00168 140 2PY 0.00015 0.00008 -0.00027 0.00017 0.00042 141 2PZ -0.00041 0.00073 0.00197 -0.00150 0.00048 142 3S 0.00052 -0.00063 0.00097 -0.00232 -0.00182 143 3PX -0.00188 -0.00088 0.00246 -0.00164 0.00088 144 3PY -0.00015 -0.00013 0.00007 0.00052 0.00016 145 3PZ -0.00006 0.00058 0.00177 -0.00142 0.00073 146 4XX -0.00023 -0.00009 -0.00014 0.00035 0.00001 147 4YY 0.00013 -0.00003 0.00001 0.00004 0.00009 148 4ZZ -0.00002 0.00018 0.00009 -0.00003 0.00018 149 4XY 0.00005 -0.00016 -0.00003 -0.00013 -0.00004 150 4XZ 0.00001 -0.00015 -0.00006 -0.00012 -0.00001 151 4YZ -0.00013 0.00006 0.00011 0.00001 0.00004 152 18 O 1S 0.00003 -0.00013 -0.00011 -0.00005 0.00004 153 2S -0.00036 0.00035 0.00029 0.00030 -0.00001 154 2PX -0.00177 0.00147 0.00172 0.00026 0.00123 155 2PY 0.00199 -0.00150 -0.00201 -0.00083 -0.00109 156 2PZ 0.00112 0.00082 -0.00016 -0.00043 -0.00012 157 3S 0.00028 0.00067 0.00002 0.00046 -0.00050 158 3PX -0.00128 0.00107 0.00121 0.00018 0.00082 159 3PY 0.00178 -0.00125 -0.00172 -0.00086 -0.00087 160 3PZ 0.00082 0.00060 -0.00006 -0.00056 -0.00005 161 4XX -0.00008 0.00002 0.00005 0.00004 0.00007 162 4YY -0.00008 0.00006 0.00007 0.00010 0.00007 163 4ZZ -0.00007 -0.00002 -0.00006 -0.00002 0.00002 164 4XY -0.00012 0.00002 0.00003 0.00006 0.00003 165 4XZ 0.00002 0.00002 -0.00001 -0.00004 0.00000 166 4YZ 0.00006 -0.00008 -0.00004 -0.00005 -0.00003 167 19 C 1S 0.00023 -0.00026 -0.00018 -0.00031 -0.00021 168 2S -0.00069 0.00084 0.00064 0.00109 0.00045 169 2PX -0.00005 0.00146 0.00047 0.00074 0.00009 170 2PY -0.00060 -0.00066 0.00055 -0.00031 0.00016 171 2PZ 0.00068 -0.00042 -0.00012 0.00042 -0.00037 172 3S -0.00102 0.00111 0.00073 0.00218 0.00065 173 3PX -0.00022 0.00055 0.00039 -0.00090 0.00020 174 3PY 0.00017 -0.00076 0.00005 -0.00054 -0.00007 175 3PZ 0.00043 0.00003 0.00045 0.00046 0.00011 176 4XX -0.00009 -0.00011 0.00008 -0.00022 0.00010 177 4YY 0.00012 0.00009 -0.00008 -0.00002 -0.00008 178 4ZZ 0.00001 -0.00004 -0.00008 0.00014 -0.00002 179 4XY -0.00004 0.00006 -0.00001 0.00010 -0.00001 180 4XZ -0.00004 -0.00001 -0.00003 -0.00005 0.00000 181 4YZ 0.00010 0.00002 -0.00013 0.00003 -0.00005 182 20 H 1S -0.00049 -0.00056 0.00035 -0.00076 0.00041 183 2S -0.00029 -0.00071 0.00059 -0.00225 0.00048 184 21 H 1S 0.00020 -0.00008 -0.00020 0.00069 -0.00020 185 2S 0.00034 -0.00068 -0.00106 -0.00060 -0.00080 186 22 H 1S -0.00245 0.00107 0.00012 -0.00016 -0.00112 187 2S -0.00337 0.00242 0.00003 -0.00038 -0.00012 188 23 H 1S -0.00433 0.00523 0.00011 -0.00020 -0.00403 189 2S -0.00413 0.00195 0.00022 0.00029 -0.00577 31 32 33 34 35 31 3 C 1S 2.05297 32 2S -0.05118 0.30955 33 2PX 0.00238 0.00076 0.38625 34 2PY -0.00475 0.00177 0.00001 0.41093 35 2PZ 0.00030 -0.00056 0.00078 -0.00039 0.38916 36 3S -0.21887 0.29790 -0.05696 -0.00546 -0.00351 37 3PX -0.00066 0.00659 0.16301 0.00385 0.00234 38 3PY 0.01886 -0.00322 0.02454 0.16094 -0.00190 39 3PZ 0.00487 -0.00839 0.01704 -0.00080 0.16833 40 4XX -0.01365 -0.00740 0.00171 -0.00844 -0.01130 41 4YY -0.01744 0.00096 0.00022 0.02305 0.00108 42 4ZZ -0.01388 -0.00649 -0.00155 -0.01059 0.01051 43 4XY -0.00005 -0.00024 -0.01046 -0.00093 -0.00017 44 4XZ -0.00004 0.00002 -0.01228 -0.00012 -0.00316 45 4YZ -0.00007 0.00029 0.00017 0.00149 -0.01234 46 4 C 1S 0.01229 -0.02036 0.00416 0.02831 -0.06377 47 2S -0.02407 0.03891 -0.01098 -0.05617 0.13463 48 2PX -0.00378 0.00988 0.05068 -0.00804 0.02184 49 2PY -0.02725 0.05966 -0.01068 -0.05422 0.13969 50 2PZ 0.05737 -0.11571 0.02137 0.11415 -0.25792 51 3S 0.01870 0.00331 0.00873 -0.08895 0.09974 52 3PX -0.00074 0.00413 0.01046 -0.00433 0.00440 53 3PY -0.00696 0.01141 -0.01082 0.00250 0.08256 54 3PZ -0.00129 -0.02310 -0.00260 0.04014 -0.08394 55 4XX 0.00131 -0.00272 0.00158 0.00211 -0.00499 56 4YY 0.00115 -0.00281 0.00005 0.01111 -0.00411 57 4ZZ -0.00453 0.00878 -0.00158 -0.00902 0.00143 58 4XY -0.00035 0.00061 0.00480 0.00008 0.00098 59 4XZ 0.00042 -0.00098 -0.00985 0.00098 -0.00112 60 4YZ 0.00436 -0.00804 0.00103 -0.00343 -0.01047 61 5 C 1S -0.00250 0.00622 -0.00612 -0.01006 -0.00477 62 2S 0.00628 -0.01170 0.01984 0.02015 0.01593 63 2PX 0.00187 -0.00964 0.00129 0.00681 0.00901 64 2PY 0.01030 -0.02767 0.03219 0.03819 0.02183 65 2PZ 0.00355 -0.00990 0.01439 0.00655 0.01083 66 3S -0.00174 -0.02672 0.00697 0.07810 0.01066 67 3PX -0.00055 -0.00417 -0.00647 0.00447 0.01639 68 3PY 0.00496 -0.01896 0.01885 0.04585 0.01155 69 3PZ -0.00095 -0.00724 -0.00463 0.00155 -0.00861 70 4XX -0.00035 0.00000 -0.00131 -0.00027 0.00019 71 4YY -0.00040 0.00047 -0.00088 -0.00094 -0.00086 72 4ZZ -0.00010 0.00047 0.00064 -0.00004 -0.00044 73 4XY -0.00084 0.00169 -0.00454 -0.00347 -0.00377 74 4XZ 0.00021 -0.00101 0.00080 0.00078 0.00062 75 4YZ -0.00104 0.00194 -0.00509 -0.00279 -0.00362 76 6 H 1S -0.00363 0.01061 -0.01619 -0.00948 -0.01529 77 2S -0.00518 0.01287 -0.02587 -0.02039 -0.03080 78 7 C 1S 0.01034 -0.02019 0.05102 0.02225 0.03379 79 2S -0.02091 0.03153 -0.10880 -0.04322 -0.07556 80 2PX -0.04312 0.08554 -0.16262 -0.08517 -0.13859 81 2PY -0.02028 0.04300 -0.09856 -0.02738 -0.06575 82 2PZ -0.03938 0.07801 -0.15880 -0.06286 -0.10316 83 3S 0.01726 0.01479 -0.09957 -0.06823 -0.05989 84 3PX 0.00098 0.00951 -0.04120 -0.03502 -0.06692 85 3PY -0.00529 0.00735 -0.04556 0.00668 -0.03586 86 3PZ -0.00304 0.02310 -0.05848 -0.02436 -0.02838 87 4XX -0.00311 0.00578 0.00544 -0.00456 -0.00856 88 4YY 0.00109 -0.00316 0.00365 0.01024 0.00272 89 4ZZ 0.00005 -0.00069 -0.00088 -0.00132 0.01047 90 4XY -0.00292 0.00531 -0.00550 0.00446 -0.00517 91 4XZ -0.00504 0.00918 -0.01096 -0.00563 -0.00310 92 4YZ -0.00195 0.00344 -0.00371 0.00386 -0.00154 93 8 H 1S 0.01149 -0.02385 0.02467 0.00271 0.03760 94 2S 0.01621 -0.02898 0.05029 0.00352 0.08202 95 9 H 1S -0.05610 0.10573 -0.00381 0.27019 0.00797 96 2S -0.01339 0.02466 -0.00305 0.23867 0.01237 97 10 H 1S -0.00268 0.00904 0.00036 -0.00793 -0.00113 98 2S -0.00344 0.01539 0.00442 -0.02232 -0.00649 99 11 C 1S 0.00983 -0.01677 -0.05116 0.02174 0.02634 100 2S -0.01889 0.02710 0.09974 -0.03998 -0.05439 101 2PX 0.05075 -0.10780 -0.22422 0.08680 0.11781 102 2PY -0.01727 0.03803 0.09292 -0.02436 -0.04759 103 2PZ -0.02572 0.05398 0.12019 -0.04526 -0.05370 104 3S 0.01880 -0.00032 0.14167 -0.07642 -0.05984 105 3PX 0.00581 -0.02974 -0.12689 0.04044 0.05702 106 3PY -0.00392 0.00635 0.04894 0.00466 -0.02534 107 3PZ -0.00209 0.01231 0.06711 -0.01872 -0.02018 108 4XX -0.00361 0.00668 -0.00116 -0.00566 -0.00858 109 4YY 0.00090 -0.00250 -0.00352 0.00941 0.00180 110 4ZZ 0.00054 -0.00161 -0.00111 -0.00046 0.00937 111 4XY 0.00311 -0.00578 -0.00649 -0.00443 0.00418 112 4XZ 0.00335 -0.00682 -0.00818 0.00376 -0.00307 113 4YZ -0.00156 0.00283 0.00430 0.00246 -0.00068 114 12 H 1S 0.00735 -0.01926 -0.01976 0.00083 0.02936 115 2S 0.01074 -0.02313 -0.03345 0.00314 0.06888 116 13 H 1S 0.00744 -0.02038 -0.03405 -0.00018 -0.00134 117 2S 0.00946 -0.02187 -0.06976 -0.00050 -0.00933 118 14 C 1S -0.00208 0.00510 0.00380 -0.00993 -0.00364 119 2S 0.00475 -0.00992 -0.01258 0.01840 0.00986 120 2PX -0.00401 0.01731 0.01258 -0.00997 -0.01239 121 2PY 0.00800 -0.02441 -0.03269 0.03555 0.01393 122 2PZ 0.00169 -0.00839 -0.00628 0.00431 0.00485 123 3S -0.00137 -0.02016 -0.00387 0.08173 0.02190 124 3PX -0.00048 0.01138 0.00993 -0.00977 -0.01516 125 3PY 0.00412 -0.01726 -0.03073 0.04888 0.00991 126 3PZ 0.00033 -0.00500 -0.00705 0.00334 -0.00246 127 4XX 0.00000 -0.00050 -0.00030 0.00043 0.00099 128 4YY -0.00051 0.00068 0.00142 -0.00138 -0.00081 129 4ZZ -0.00021 0.00070 -0.00012 -0.00031 -0.00067 130 4XY 0.00116 -0.00262 -0.00676 0.00364 0.00357 131 4XZ -0.00028 0.00101 0.00111 -0.00075 -0.00025 132 4YZ -0.00062 0.00138 0.00333 -0.00199 -0.00195 133 15 H 1S -0.00231 0.00988 0.01297 -0.00803 -0.01077 134 2S -0.00336 0.01151 0.01381 -0.01768 -0.02343 135 16 H 1S -0.00283 0.01032 0.01719 -0.00854 -0.00581 136 2S -0.00450 0.01231 0.02112 -0.01771 -0.00481 137 17 O 1S -0.00016 -0.00071 0.00098 0.00072 -0.00069 138 2S -0.00049 0.00228 -0.00687 -0.00349 -0.00195 139 2PX -0.00165 0.00971 -0.01378 -0.00914 -0.00702 140 2PY -0.00136 0.00487 -0.00630 -0.00940 -0.00642 141 2PZ 0.00266 -0.00142 0.00298 0.00715 0.00666 142 3S 0.00403 -0.00189 0.00510 -0.00181 0.01903 143 3PX -0.00110 0.00853 -0.01015 -0.00905 -0.00175 144 3PY -0.00046 0.00378 -0.00140 -0.00973 -0.00321 145 3PZ 0.00198 0.00010 0.00239 0.00600 0.00467 146 4XX 0.00011 0.00000 -0.00017 -0.00052 -0.00019 147 4YY -0.00027 0.00031 -0.00129 -0.00041 -0.00125 148 4ZZ -0.00046 0.00049 -0.00228 -0.00096 -0.00163 149 4XY 0.00033 -0.00035 0.00093 0.00085 0.00068 150 4XZ 0.00010 -0.00016 0.00048 0.00032 0.00039 151 4YZ -0.00007 0.00037 -0.00079 -0.00052 -0.00038 152 18 O 1S -0.00205 0.00602 -0.01202 0.00124 0.00028 153 2S 0.00420 -0.01145 0.02594 -0.00301 0.00136 154 2PX 0.01804 -0.03191 0.07268 0.01158 0.02060 155 2PY 0.00523 -0.01365 0.01464 -0.00471 0.01141 156 2PZ 0.01901 -0.02584 0.05310 0.02004 0.02747 157 3S 0.00708 -0.02334 0.06710 -0.00721 -0.01491 158 3PX 0.01311 -0.02569 0.06122 0.00699 0.01023 159 3PY 0.00434 -0.01001 0.00949 -0.00341 0.01400 160 3PZ 0.01698 -0.02530 0.05092 0.02166 0.03115 161 4XX -0.00084 0.00124 -0.00594 -0.00156 -0.00204 162 4YY -0.00072 0.00153 -0.00080 0.00137 0.00008 163 4ZZ 0.00016 0.00001 0.00103 0.00039 0.00313 164 4XY -0.00075 0.00170 -0.00393 -0.00080 -0.00118 165 4XZ -0.00013 0.00075 -0.00173 -0.00026 -0.00051 166 4YZ -0.00045 0.00054 -0.00091 0.00039 0.00001 167 19 C 1S 0.00086 -0.00202 0.00411 0.00060 0.00266 168 2S -0.00191 0.00647 -0.01134 -0.00287 -0.00663 169 2PX -0.00265 0.00743 -0.01068 -0.00200 -0.00826 170 2PY -0.00103 0.00388 -0.01143 0.00476 -0.00143 171 2PZ 0.00193 -0.00556 0.01078 0.00265 0.00410 172 3S -0.00422 0.00732 -0.02372 -0.00625 -0.00804 173 3PX -0.00083 0.00055 0.00008 -0.00012 -0.00359 174 3PY 0.00030 -0.00081 -0.00835 0.00056 0.00189 175 3PZ 0.00340 -0.00686 0.01659 0.00450 0.00852 176 4XX 0.00085 -0.00122 0.00300 0.00059 0.00151 177 4YY 0.00028 -0.00034 -0.00005 0.00025 0.00054 178 4ZZ -0.00083 0.00117 -0.00252 -0.00088 -0.00122 179 4XY 0.00055 -0.00094 0.00273 0.00085 0.00087 180 4XZ 0.00013 -0.00019 -0.00005 -0.00032 0.00040 181 4YZ 0.00077 -0.00136 0.00282 0.00041 0.00145 182 20 H 1S 0.00303 -0.00476 0.01069 0.00195 0.00571 183 2S 0.00611 -0.01070 0.02739 0.00593 0.01110 184 21 H 1S -0.00254 0.00342 -0.00692 -0.00233 -0.00548 185 2S -0.00545 0.00713 -0.01370 -0.00492 -0.01259 186 22 H 1S 0.01137 -0.02453 0.00242 0.00039 -0.05276 187 2S 0.01490 -0.02506 0.00709 -0.00444 -0.09692 188 23 H 1S -0.00729 0.01717 -0.00256 -0.01850 0.03755 189 2S -0.01089 0.02137 -0.00652 -0.03313 0.07437 36 37 38 39 40 36 3S 0.38163 37 3PX -0.02089 0.07566 38 3PY -0.04078 0.01388 0.08385 39 3PZ -0.02362 0.00693 0.00413 0.08323 40 4XX -0.00773 0.00058 -0.00235 -0.00394 0.00139 41 4YY 0.00363 0.00034 0.00801 0.00032 -0.00064 42 4ZZ -0.00659 -0.00080 -0.00342 0.00408 0.00000 43 4XY 0.00135 -0.00371 -0.00126 -0.00039 0.00001 44 4XZ 0.00105 -0.00456 -0.00029 -0.00183 0.00003 45 4YZ 0.00032 -0.00009 0.00068 -0.00427 0.00031 46 4 C 1S -0.00868 0.00087 0.01255 -0.01475 0.00259 47 2S 0.02427 -0.00265 -0.02657 0.03742 -0.00590 48 2PX -0.00419 0.02264 0.00595 0.00832 -0.00235 49 2PY 0.04293 -0.00576 -0.01443 0.07192 -0.00249 50 2PZ -0.13379 0.00617 0.05291 -0.10685 0.00807 51 3S -0.04647 0.00544 -0.01531 0.02864 -0.00216 52 3PX 0.00150 0.00629 0.00219 -0.00123 -0.00155 53 3PY 0.00990 -0.00501 -0.00258 0.03676 -0.00284 54 3PZ -0.01124 -0.00244 0.00838 -0.03587 0.00205 55 4XX -0.00202 0.00059 0.00106 -0.00105 0.00032 56 4YY -0.00213 0.00013 0.00403 -0.00219 -0.00016 57 4ZZ 0.00877 -0.00058 -0.00360 0.00065 0.00000 58 4XY 0.00024 0.00230 0.00008 0.00076 0.00005 59 4XZ 0.00029 -0.00403 -0.00012 -0.00079 0.00002 60 4YZ -0.00975 0.00019 -0.00112 -0.00523 0.00049 61 5 C 1S 0.00383 -0.00357 -0.00294 -0.00441 0.00034 62 2S -0.01436 0.01256 0.00888 0.01076 -0.00111 63 2PX 0.00661 0.00843 -0.01296 0.00840 -0.00184 64 2PY -0.04190 0.02393 0.00742 0.03643 -0.00230 65 2PZ -0.02426 0.02972 -0.00984 0.00370 -0.00140 66 3S -0.02303 -0.00095 0.02350 0.01098 -0.00178 67 3PX -0.00145 -0.00186 -0.00104 0.01187 -0.00108 68 3PY -0.02437 0.00760 0.01133 0.01694 -0.00152 69 3PZ -0.01659 0.00756 -0.00102 -0.00451 0.00056 70 4XX 0.00089 -0.00084 -0.00172 -0.00109 -0.00006 71 4YY -0.00042 0.00060 0.00009 0.00108 0.00008 72 4ZZ -0.00028 -0.00090 0.00157 -0.00061 0.00011 73 4XY 0.00157 -0.00213 -0.00172 -0.00150 0.00003 74 4XZ 0.00102 0.00085 -0.00160 0.00001 -0.00011 75 4YZ 0.00442 -0.00298 -0.00184 -0.00210 0.00022 76 6 H 1S 0.02058 -0.02136 0.00660 -0.01121 0.00149 77 2S 0.01645 -0.02336 0.00466 -0.01834 0.00267 78 7 C 1S 0.00722 0.00517 0.00227 0.00957 -0.00282 79 2S 0.00649 -0.02651 -0.01025 -0.02422 0.00505 80 2PX 0.09030 -0.07396 -0.04094 -0.06001 -0.00149 81 2PY 0.03955 -0.04870 -0.00594 -0.05114 0.00409 82 2PZ 0.12330 -0.06912 -0.04311 -0.05109 0.00592 83 3S -0.02614 -0.01525 -0.00654 -0.01313 0.00521 84 3PX -0.01980 -0.01764 -0.00154 -0.02179 0.00184 85 3PY 0.01062 -0.02522 -0.00193 -0.02447 0.00153 86 3PZ 0.02769 -0.02297 -0.01055 -0.01298 0.00250 87 4XX 0.01378 0.00202 -0.00434 -0.00613 0.00042 88 4YY -0.00342 0.00114 0.00336 0.00244 -0.00047 89 4ZZ -0.00772 -0.00040 0.00260 0.00517 -0.00023 90 4XY 0.00463 -0.00167 0.00310 -0.00317 -0.00021 91 4XZ 0.01624 -0.00480 -0.00566 -0.00286 -0.00046 92 4YZ 0.00438 -0.00279 0.00129 -0.00031 0.00006 93 8 H 1S -0.07634 0.01858 0.02208 0.02020 -0.00088 94 2S -0.08584 0.02560 0.02467 0.03976 -0.00201 95 9 H 1S 0.10675 0.00279 0.10034 0.00007 -0.00876 96 2S 0.03118 -0.00027 0.08286 0.00576 -0.00718 97 10 H 1S 0.00200 -0.00186 0.01244 0.00269 0.00041 98 2S 0.01366 0.00049 0.00314 0.00151 -0.00005 99 11 C 1S 0.00254 -0.00970 0.00807 0.00340 -0.00407 100 2S 0.00629 0.02583 -0.01510 -0.01170 0.00714 101 2PX -0.08029 -0.09269 0.01687 0.04712 0.00256 102 2PY 0.01326 0.05045 -0.00817 -0.02461 0.00585 103 2PZ 0.04844 0.05953 -0.01548 -0.01290 0.00763 104 3S -0.04647 0.03874 -0.01497 -0.00445 0.00902 105 3PX -0.00219 -0.05109 0.00080 0.01894 0.00044 106 3PY -0.00488 0.02509 0.00000 -0.01150 0.00302 107 3PZ -0.00332 0.03220 0.00006 -0.00160 0.00389 108 4XX 0.00695 0.00023 -0.00249 -0.00376 0.00050 109 4YY -0.00152 -0.00154 0.00371 0.00079 -0.00040 110 4ZZ -0.00287 -0.00050 0.00014 0.00356 -0.00028 111 4XY -0.00422 -0.00316 -0.00310 0.00230 0.00032 112 4XZ -0.00571 -0.00348 0.00074 -0.00119 0.00047 113 4YZ 0.00218 0.00266 0.00150 0.00042 0.00015 114 12 H 1S -0.02989 -0.01757 -0.00079 0.00919 -0.00127 115 2S -0.03484 -0.01871 0.00308 0.02391 -0.00358 116 13 H 1S -0.01805 -0.01388 -0.00932 0.00458 0.00817 117 2S -0.00923 -0.02561 -0.01128 -0.00259 0.00582 118 14 C 1S 0.00215 0.00361 -0.00467 -0.00247 0.00031 119 2S -0.00462 -0.00893 0.00866 0.00545 -0.00088 120 2PX -0.00698 0.01632 0.02353 -0.02002 0.00064 121 2PY -0.01415 -0.03079 0.00995 0.01501 -0.00266 122 2PZ 0.00279 -0.01835 -0.01284 -0.00662 -0.00052 123 3S -0.01653 -0.00422 0.03344 0.01540 -0.00192 124 3PX 0.00022 0.01006 0.00717 -0.01573 0.00007 125 3PY -0.00898 -0.01985 0.01569 0.00621 -0.00218 126 3PZ -0.00041 -0.01094 -0.00328 -0.00546 0.00002 127 4XX 0.00008 0.00017 -0.00083 -0.00019 -0.00006 128 4YY 0.00034 -0.00039 -0.00028 0.00037 0.00017 129 4ZZ -0.00062 0.00095 0.00111 -0.00051 0.00006 130 4XY -0.00125 -0.00316 0.00051 0.00197 0.00003 131 4XZ 0.00048 0.00087 0.00059 -0.00053 0.00002 132 4YZ 0.00116 0.00225 -0.00057 -0.00039 0.00025 133 15 H 1S 0.00016 0.01801 0.00885 -0.00145 0.00123 134 2S -0.00033 0.01657 0.00549 -0.00854 0.00209 135 16 H 1S 0.00051 0.01078 0.00696 -0.01444 0.00005 136 2S 0.00478 0.01281 0.00007 -0.01264 -0.00027 137 17 O 1S 0.00838 -0.00072 -0.00181 -0.00194 0.00031 138 2S -0.01741 -0.00072 0.00305 0.00090 -0.00062 139 2PX -0.00723 -0.00589 0.01267 -0.00962 0.00122 140 2PY 0.00235 -0.01384 -0.00674 -0.01491 0.00021 141 2PZ -0.02074 0.00116 0.02090 0.01741 -0.00016 142 3S -0.03298 0.00455 0.00421 0.02241 -0.00195 143 3PX 0.00281 -0.00532 0.00566 -0.00421 0.00057 144 3PY -0.00105 -0.00900 -0.00498 -0.00873 0.00024 145 3PZ -0.01592 -0.00058 0.01749 0.01257 -0.00006 146 4XX -0.00141 0.00011 0.00047 -0.00011 0.00010 147 4YY 0.00069 -0.00087 -0.00017 -0.00178 0.00004 148 4ZZ 0.00256 -0.00144 -0.00110 -0.00124 0.00007 149 4XY -0.00099 0.00056 0.00063 0.00033 -0.00002 150 4XZ -0.00072 0.00063 0.00032 0.00036 -0.00003 151 4YZ -0.00053 -0.00035 0.00045 0.00009 0.00002 152 18 O 1S -0.00378 0.00261 0.00936 -0.00346 -0.00109 153 2S 0.01227 -0.00377 -0.02024 0.00587 0.00239 154 2PX -0.12310 0.04175 0.04587 0.02453 0.01078 155 2PY -0.03910 -0.02341 -0.02377 0.03382 -0.00115 156 2PZ -0.22632 0.01812 0.09214 0.05856 0.00248 157 3S -0.00179 0.00133 -0.02772 0.01014 0.00206 158 3PX -0.09796 0.03137 0.03606 0.01689 0.00659 159 3PY -0.02837 -0.01519 -0.01492 0.02534 -0.00123 160 3PZ -0.16973 0.01863 0.06857 0.04801 0.00209 161 4XX -0.00132 -0.00214 0.00021 -0.00035 0.00043 162 4YY 0.00402 0.00150 0.00145 -0.00219 -0.00009 163 4ZZ -0.00054 0.00063 0.00008 0.00110 -0.00023 164 4XY 0.00490 -0.00293 -0.00213 -0.00114 -0.00041 165 4XZ -0.00134 -0.00097 0.00097 0.00021 0.00004 166 4YZ 0.00755 -0.00025 -0.00289 -0.00134 -0.00015 167 19 C 1S -0.00328 0.00051 -0.00090 0.00243 0.00008 168 2S 0.00331 -0.00122 0.00509 -0.00880 -0.00012 169 2PX 0.01738 -0.00004 0.00207 -0.01846 -0.00121 170 2PY -0.00733 0.00218 0.01521 -0.00280 -0.00118 171 2PZ 0.00776 0.00723 -0.01423 0.00342 -0.00006 172 3S 0.00846 -0.00672 0.00217 -0.01096 -0.00046 173 3PX -0.00273 0.00091 0.00492 -0.00543 -0.00012 174 3PY -0.01511 -0.00321 0.00529 0.00224 -0.00068 175 3PZ -0.02199 0.00779 0.00590 0.00923 0.00039 176 4XX -0.00742 0.00169 0.00342 0.00198 0.00047 177 4YY -0.00288 -0.00088 0.00090 0.00166 -0.00026 178 4ZZ 0.01019 -0.00060 -0.00476 -0.00308 -0.00016 179 4XY -0.00404 0.00186 0.00231 0.00085 0.00018 180 4XZ -0.00240 -0.00038 0.00029 0.00146 0.00002 181 4YZ -0.00705 0.00079 0.00137 0.00192 0.00016 182 20 H 1S -0.03103 0.00356 0.01264 0.01209 0.00164 183 2S -0.05419 0.00979 0.02186 0.01957 0.00231 184 21 H 1S 0.03485 0.00089 -0.01877 -0.01100 -0.00060 185 2S 0.06597 -0.00319 -0.03389 -0.01845 -0.00105 186 22 H 1S -0.04594 -0.00038 0.00462 -0.02596 0.00200 187 2S -0.04296 0.00163 0.00435 -0.04190 0.00392 188 23 H 1S 0.03201 -0.00138 -0.00565 0.03140 -0.00001 189 2S 0.03730 -0.00281 -0.01546 0.04551 -0.00094 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00073 0.00140 43 4XY -0.00006 0.00005 0.00063 44 4XZ -0.00002 0.00000 0.00021 0.00119 45 4YZ 0.00004 -0.00039 -0.00001 0.00007 0.00074 46 4 C 1S 0.00129 -0.00559 -0.00031 0.00074 0.00435 47 2S -0.00254 0.01021 0.00068 -0.00146 -0.00847 48 2PX 0.00010 0.00201 -0.00436 0.01097 -0.00104 49 2PY -0.00953 0.00905 -0.00019 -0.00103 0.00346 50 2PZ 0.00188 -0.00320 -0.00097 0.00194 0.01089 51 3S -0.00655 0.01144 -0.00002 -0.00130 -0.00687 52 3PX 0.00002 0.00145 -0.00228 0.00853 -0.00033 53 3PY -0.00189 0.00424 0.00006 -0.00050 -0.00048 54 3PZ 0.00169 -0.00203 -0.00007 0.00120 0.00366 55 4XX 0.00009 -0.00044 -0.00006 0.00003 0.00036 56 4YY 0.00077 -0.00040 0.00000 0.00002 -0.00001 57 4ZZ -0.00073 0.00034 0.00005 0.00002 0.00025 58 4XY 0.00002 -0.00010 0.00002 -0.00065 -0.00003 59 4XZ 0.00006 -0.00004 0.00033 0.00028 0.00002 60 4YZ -0.00041 0.00025 0.00001 -0.00001 0.00034 61 5 C 1S -0.00128 0.00037 -0.00079 -0.00029 -0.00067 62 2S 0.00284 -0.00066 0.00115 0.00057 0.00116 63 2PX 0.00107 -0.00018 0.00101 0.00177 0.00065 64 2PY 0.00724 -0.00295 0.00562 -0.00127 0.00439 65 2PZ 0.00069 -0.00011 0.00035 0.00167 0.00021 66 3S 0.00588 -0.00193 0.00181 0.00075 0.00172 67 3PX 0.00027 0.00063 0.00032 0.00109 0.00003 68 3PY 0.00453 -0.00191 0.00186 -0.00136 0.00166 69 3PZ -0.00017 -0.00004 0.00080 0.00080 0.00021 70 4XX -0.00023 0.00010 -0.00025 0.00005 -0.00015 71 4YY 0.00014 -0.00006 0.00032 0.00024 0.00026 72 4ZZ -0.00015 0.00008 -0.00018 -0.00022 -0.00015 73 4XY -0.00017 -0.00002 0.00012 0.00015 0.00014 74 4XZ 0.00010 -0.00010 0.00010 0.00002 0.00006 75 4YZ -0.00012 -0.00022 0.00017 0.00002 0.00008 76 6 H 1S -0.00129 0.00013 -0.00073 -0.00056 -0.00050 77 2S -0.00230 -0.00008 -0.00032 -0.00103 -0.00045 78 7 C 1S 0.00112 -0.00101 -0.00252 -0.00477 -0.00204 79 2S -0.00309 0.00065 0.00544 0.00966 0.00422 80 2PX -0.00423 -0.00039 0.00469 0.00793 0.00491 81 2PY -0.00802 0.00275 -0.00387 0.00615 -0.00285 82 2PZ -0.00140 -0.00879 0.00612 0.00226 0.00360 83 3S -0.00476 0.00134 0.00547 0.01046 0.00365 84 3PX -0.00287 0.00052 0.00129 0.00336 0.00267 85 3PY -0.00222 0.00031 -0.00162 0.00332 -0.00078 86 3PZ -0.00099 -0.00304 0.00247 0.00080 0.00067 87 4XX -0.00026 -0.00043 -0.00029 -0.00033 0.00014 88 4YY 0.00088 -0.00032 0.00009 -0.00015 0.00015 89 4ZZ -0.00036 0.00073 -0.00020 0.00003 -0.00051 90 4XY 0.00026 -0.00017 0.00013 0.00020 0.00015 91 4XZ -0.00013 -0.00005 0.00037 0.00034 0.00013 92 4YZ 0.00031 -0.00046 0.00010 -0.00009 0.00008 93 8 H 1S -0.00299 0.00693 -0.00230 0.00340 -0.00201 94 2S -0.00261 0.00697 -0.00302 -0.00041 -0.00394 95 9 H 1S 0.01704 -0.00944 -0.00061 -0.00007 0.00085 96 2S 0.01602 -0.00789 -0.00037 -0.00030 0.00071 97 10 H 1S 0.00016 0.00029 -0.00009 0.00002 0.00016 98 2S 0.00091 -0.00058 0.00006 -0.00019 0.00042 99 11 C 1S 0.00150 0.00051 0.00283 0.00403 -0.00156 100 2S -0.00328 -0.00196 -0.00531 -0.00758 0.00312 101 2PX 0.00221 0.00140 0.00676 0.00855 -0.00489 102 2PY -0.00756 0.00098 0.00476 -0.00435 -0.00227 103 2PZ -0.00154 -0.00901 -0.00429 0.00292 0.00126 104 3S -0.00591 -0.00104 -0.00618 -0.01044 0.00346 105 3PX 0.00168 0.00005 0.00384 0.00479 -0.00255 106 3PY -0.00256 -0.00036 0.00220 -0.00313 -0.00077 107 3PZ -0.00099 -0.00358 -0.00253 0.00137 0.00021 108 4XX -0.00043 -0.00037 0.00021 0.00031 0.00018 109 4YY 0.00080 -0.00027 -0.00014 0.00011 0.00010 110 4ZZ -0.00024 0.00070 0.00022 -0.00021 -0.00042 111 4XY -0.00035 0.00019 0.00018 0.00015 -0.00015 112 4XZ 0.00004 -0.00016 0.00026 0.00033 0.00007 113 4YZ 0.00020 -0.00040 -0.00013 0.00017 0.00003 114 12 H 1S -0.00243 0.00610 0.00183 -0.00525 -0.00118 115 2S -0.00181 0.00713 0.00214 -0.00229 -0.00295 116 13 H 1S -0.00290 -0.00273 0.00173 0.00225 -0.00103 117 2S -0.00238 -0.00199 0.00299 0.00496 -0.00071 118 14 C 1S -0.00136 0.00047 0.00097 0.00048 -0.00055 119 2S 0.00282 -0.00094 -0.00181 -0.00093 0.00103 120 2PX -0.00088 0.00160 0.00109 0.00175 -0.00053 121 2PY 0.00679 -0.00262 -0.00671 0.00093 0.00351 122 2PZ 0.00027 -0.00057 -0.00051 -0.00210 0.00016 123 3S 0.00626 -0.00236 -0.00183 -0.00275 0.00115 124 3PX -0.00036 0.00045 0.00039 0.00108 -0.00016 125 3PY 0.00496 -0.00167 -0.00285 0.00183 0.00151 126 3PZ -0.00002 -0.00005 -0.00035 -0.00065 -0.00002 127 4XX -0.00011 0.00008 0.00019 -0.00004 -0.00009 128 4YY 0.00002 -0.00009 -0.00029 -0.00024 0.00016 129 4ZZ -0.00015 0.00012 0.00020 0.00024 -0.00012 130 4XY 0.00013 -0.00003 0.00015 0.00021 -0.00013 131 4XZ -0.00005 0.00006 0.00004 -0.00004 -0.00001 132 4YZ -0.00009 -0.00023 -0.00011 0.00018 0.00001 133 15 H 1S -0.00097 0.00017 0.00096 0.00131 -0.00041 134 2S -0.00193 0.00011 0.00080 0.00263 -0.00046 135 16 H 1S -0.00106 0.00119 0.00108 -0.00091 -0.00052 136 2S -0.00186 0.00181 0.00111 -0.00046 -0.00047 137 17 O 1S 0.00003 -0.00013 0.00011 -0.00005 -0.00004 138 2S -0.00036 0.00035 -0.00029 0.00030 0.00001 139 2PX -0.00177 0.00147 -0.00172 0.00026 -0.00123 140 2PY -0.00199 0.00150 -0.00201 0.00083 -0.00109 141 2PZ 0.00112 0.00082 0.00016 -0.00043 0.00012 142 3S 0.00028 0.00067 -0.00002 0.00046 0.00050 143 3PX -0.00128 0.00107 -0.00121 0.00018 -0.00082 144 3PY -0.00178 0.00125 -0.00172 0.00086 -0.00087 145 3PZ 0.00082 0.00060 0.00006 -0.00056 0.00005 146 4XX -0.00008 0.00002 -0.00005 0.00004 -0.00007 147 4YY -0.00008 0.00006 -0.00007 0.00010 -0.00007 148 4ZZ -0.00007 -0.00002 0.00006 -0.00002 -0.00002 149 4XY 0.00012 -0.00002 0.00003 -0.00006 0.00003 150 4XZ 0.00002 0.00002 0.00001 -0.00004 0.00000 151 4YZ -0.00006 0.00008 -0.00004 0.00005 -0.00003 152 18 O 1S 0.00001 0.00020 0.00006 0.00023 -0.00018 153 2S 0.00008 -0.00037 -0.00040 -0.00059 0.00012 154 2PX -0.00266 -0.00224 -0.00287 -0.00157 -0.00169 155 2PY -0.00015 -0.00008 -0.00027 -0.00017 0.00042 156 2PZ -0.00041 0.00073 -0.00197 -0.00150 -0.00048 157 3S 0.00052 -0.00063 -0.00097 -0.00232 0.00182 158 3PX -0.00188 -0.00088 -0.00246 -0.00164 -0.00088 159 3PY 0.00015 0.00013 0.00007 -0.00052 0.00016 160 3PZ -0.00006 0.00058 -0.00177 -0.00142 -0.00073 161 4XX -0.00023 -0.00009 0.00014 0.00035 -0.00001 162 4YY 0.00013 -0.00003 -0.00001 0.00004 -0.00009 163 4ZZ -0.00002 0.00018 -0.00009 -0.00003 -0.00018 164 4XY -0.00005 0.00016 -0.00003 0.00013 -0.00004 165 4XZ 0.00001 -0.00015 0.00006 -0.00012 0.00001 166 4YZ 0.00013 -0.00006 0.00011 -0.00001 0.00004 167 19 C 1S 0.00023 -0.00026 0.00018 -0.00031 0.00021 168 2S -0.00069 0.00084 -0.00064 0.00109 -0.00045 169 2PX -0.00005 0.00146 -0.00047 0.00074 -0.00009 170 2PY 0.00060 0.00066 0.00055 0.00031 0.00016 171 2PZ 0.00068 -0.00042 0.00012 0.00042 0.00037 172 3S -0.00102 0.00111 -0.00073 0.00218 -0.00065 173 3PX -0.00022 0.00055 -0.00039 -0.00090 -0.00020 174 3PY -0.00017 0.00076 0.00005 0.00054 -0.00007 175 3PZ 0.00043 0.00003 -0.00045 0.00046 -0.00011 176 4XX -0.00009 -0.00011 -0.00008 -0.00022 -0.00010 177 4YY 0.00012 0.00009 0.00008 -0.00002 0.00008 178 4ZZ 0.00001 -0.00004 0.00008 0.00014 0.00002 179 4XY 0.00004 -0.00006 -0.00001 -0.00010 -0.00001 180 4XZ -0.00004 -0.00001 0.00003 -0.00005 0.00000 181 4YZ -0.00010 -0.00002 -0.00013 -0.00003 -0.00005 182 20 H 1S -0.00049 -0.00056 -0.00035 -0.00076 -0.00041 183 2S -0.00029 -0.00071 -0.00059 -0.00225 -0.00048 184 21 H 1S 0.00020 -0.00008 0.00020 0.00069 0.00020 185 2S 0.00034 -0.00068 0.00106 -0.00060 0.00080 186 22 H 1S -0.00433 0.00523 -0.00011 -0.00020 0.00403 187 2S -0.00413 0.00195 -0.00022 0.00029 0.00577 188 23 H 1S -0.00245 0.00107 -0.00012 -0.00016 0.00112 189 2S -0.00337 0.00242 -0.00003 -0.00038 0.00012 46 47 48 49 50 46 4 C 1S 2.05401 47 2S -0.06265 0.32541 48 2PX -0.00034 -0.00015 0.33893 49 2PY 0.00293 -0.00477 -0.00068 0.42653 50 2PZ -0.00321 -0.00266 -0.00558 0.00608 0.40320 51 3S -0.16916 0.26089 0.00902 0.01897 0.01574 52 3PX -0.00017 -0.00006 0.23322 0.00086 0.00787 53 3PY -0.00404 0.02293 0.00149 0.13636 -0.01476 54 3PZ 0.00135 0.00882 0.00387 -0.00571 0.13040 55 4XX -0.01087 -0.01584 -0.00023 0.00029 -0.00048 56 4YY -0.01749 -0.00159 -0.00038 -0.01147 0.00422 57 4ZZ -0.01883 0.00061 -0.00024 0.01819 -0.00027 58 4XY 0.00014 -0.00028 -0.01311 -0.00030 -0.00209 59 4XZ 0.00057 -0.00126 -0.00130 -0.00150 -0.00021 60 4YZ -0.00261 0.00502 -0.00221 0.00387 0.01727 61 5 C 1S -0.00181 0.00395 -0.01256 -0.00135 -0.00608 62 2S 0.00385 -0.00561 0.03328 0.00431 0.01003 63 2PX 0.00327 -0.00476 0.03936 0.01028 0.00712 64 2PY 0.00412 -0.00771 -0.01006 -0.01020 0.01867 65 2PZ 0.00384 -0.00585 0.04478 0.01078 0.00947 66 3S 0.00580 -0.01863 0.05050 0.00343 0.03971 67 3PX 0.00213 -0.00191 0.02638 0.01530 -0.00061 68 3PY 0.00253 -0.00779 -0.01784 -0.00473 0.01559 69 3PZ -0.00003 -0.00453 0.01331 -0.00001 0.01248 70 4XX 0.00015 -0.00005 0.00100 0.00115 -0.00012 71 4YY -0.00014 0.00030 0.00223 -0.00162 0.00104 72 4ZZ -0.00007 -0.00003 -0.00412 0.00124 -0.00123 73 4XY 0.00029 -0.00071 -0.00104 0.00049 0.00054 74 4XZ 0.00043 -0.00083 0.00037 0.00147 0.00015 75 4YZ 0.00010 -0.00071 -0.00176 -0.00042 0.00068 76 6 H 1S -0.00069 -0.00036 -0.01887 -0.00004 -0.00311 77 2S -0.00107 -0.00211 -0.04360 -0.00052 -0.00059 78 7 C 1S -0.00271 0.00418 -0.00428 0.00185 -0.00797 79 2S 0.00444 -0.01394 0.01293 -0.00499 0.02608 80 2PX 0.00716 -0.01632 0.00359 -0.00481 0.03112 81 2PY 0.00043 -0.00374 -0.00079 0.00431 0.00079 82 2PZ 0.01026 -0.02620 -0.00310 -0.00996 0.03379 83 3S 0.01131 -0.00891 0.03941 -0.00155 0.02608 84 3PX 0.00526 -0.01571 0.01669 0.00537 0.04007 85 3PY 0.00139 -0.00780 0.01129 -0.00060 0.01843 86 3PZ 0.00932 -0.00988 -0.00045 -0.00694 0.00494 87 4XX 0.00065 -0.00156 0.00152 -0.00038 0.00357 88 4YY 0.00022 -0.00110 0.00263 -0.00166 0.00339 89 4ZZ -0.00226 0.00383 -0.00322 0.00375 -0.00911 90 4XY 0.00028 -0.00078 -0.00129 -0.00140 0.00224 91 4XZ -0.00037 0.00133 -0.00184 0.00197 -0.00397 92 4YZ 0.00029 -0.00089 -0.00088 -0.00066 0.00117 93 8 H 1S -0.00726 0.01532 0.00179 0.01302 -0.02934 94 2S -0.00994 0.02389 -0.01573 0.01942 -0.06159 95 9 H 1S 0.00923 -0.01872 -0.00138 -0.03348 0.02121 96 2S 0.00950 -0.01897 -0.00492 -0.06096 0.03591 97 10 H 1S -0.00771 0.01679 0.00115 -0.02967 -0.00132 98 2S -0.00989 0.02201 0.00013 -0.05410 -0.01045 99 11 C 1S -0.00294 0.00494 0.00831 0.00238 -0.00807 100 2S 0.00461 -0.01377 -0.02125 -0.00531 0.02158 101 2PX -0.00572 0.01511 -0.00248 0.00334 -0.02729 102 2PY 0.00105 -0.00385 -0.00268 0.00169 0.00278 103 2PZ 0.01001 -0.02649 -0.00724 -0.01061 0.02878 104 3S 0.01196 -0.01714 -0.06061 -0.00421 0.03284 105 3PX -0.00560 0.01120 0.00053 -0.00566 -0.02956 106 3PY 0.00134 -0.00719 -0.02376 -0.00041 0.01294 107 3PZ 0.00913 -0.01437 0.00651 -0.01037 0.01333 108 4XX 0.00054 -0.00183 -0.00187 0.00013 0.00236 109 4YY 0.00024 -0.00105 -0.00292 -0.00141 0.00268 110 4ZZ -0.00203 0.00391 0.00441 0.00315 -0.00713 111 4XY -0.00015 0.00062 -0.00171 0.00144 -0.00216 112 4XZ 0.00083 -0.00207 -0.00312 -0.00239 0.00599 113 4YZ 0.00031 -0.00095 0.00054 -0.00026 0.00111 114 12 H 1S -0.00783 0.01844 0.00570 0.01329 -0.02894 115 2S -0.01065 0.02761 0.03784 0.01923 -0.05635 116 13 H 1S 0.00342 -0.00921 -0.01659 -0.00395 0.01151 117 2S 0.00368 -0.00887 0.00153 0.00204 0.02056 118 14 C 1S -0.00194 0.00363 0.01481 -0.00140 -0.00405 119 2S 0.00366 -0.00568 -0.03414 0.00376 0.00605 120 2PX -0.00408 0.00537 0.04378 -0.00933 -0.00481 121 2PY 0.00385 -0.00829 0.00897 -0.00815 0.01888 122 2PZ 0.00278 -0.00579 -0.04285 0.00933 0.00230 123 3S 0.00652 -0.01553 -0.08039 0.00760 0.02198 124 3PX -0.00292 0.00408 0.02649 -0.01253 -0.00091 125 3PY 0.00236 -0.00750 0.02317 -0.00413 0.01809 126 3PZ -0.00010 -0.00173 -0.01400 0.00051 0.00483 127 4XX 0.00023 -0.00031 -0.00177 0.00173 -0.00028 128 4YY -0.00020 0.00033 -0.00226 -0.00138 0.00033 129 4ZZ -0.00017 0.00013 0.00469 0.00068 -0.00048 130 4XY -0.00019 0.00074 -0.00082 -0.00070 -0.00053 131 4XZ -0.00032 0.00063 -0.00076 -0.00110 -0.00009 132 4YZ 0.00006 -0.00051 0.00168 -0.00083 0.00078 133 15 H 1S -0.00020 -0.00011 0.02175 -0.00123 0.00026 134 2S -0.00051 -0.00147 0.05072 -0.00227 0.00547 135 16 H 1S -0.00059 0.00076 -0.00522 0.00295 -0.00416 136 2S -0.00095 0.00157 0.01948 0.00843 -0.00587 137 17 O 1S 0.00024 -0.00018 -0.00130 -0.00036 0.00030 138 2S -0.00029 0.00076 0.00171 -0.00155 -0.00068 139 2PX -0.00098 0.00234 -0.00016 0.00203 -0.00244 140 2PY -0.00068 0.00094 0.00632 0.00419 -0.00427 141 2PZ -0.00118 0.00335 0.00138 0.00048 0.00065 142 3S -0.00210 0.00117 0.01484 0.01054 -0.00592 143 3PX -0.00074 0.00243 -0.00159 0.00469 -0.00463 144 3PY -0.00158 0.00102 0.01508 0.00497 -0.00308 145 3PZ -0.00181 0.00344 -0.00444 -0.00085 -0.00037 146 4XX 0.00027 0.00021 0.00073 -0.00051 -0.00009 147 4YY -0.00001 0.00026 0.00117 -0.00096 0.00009 148 4ZZ 0.00019 0.00019 -0.00245 -0.00099 -0.00035 149 4XY 0.00003 -0.00011 -0.00008 -0.00006 0.00021 150 4XZ 0.00002 0.00007 -0.00087 0.00014 -0.00010 151 4YZ -0.00014 0.00003 0.00065 0.00024 -0.00011 152 18 O 1S -0.00049 0.00173 -0.00323 0.00089 -0.00292 153 2S 0.00147 -0.00255 0.00694 -0.00376 0.00310 154 2PX 0.00258 -0.01443 0.01839 -0.00376 0.01363 155 2PY -0.00115 0.00214 -0.00157 -0.00301 -0.00365 156 2PZ -0.00136 -0.01334 0.01340 -0.00253 -0.00007 157 3S -0.00028 -0.01124 0.02130 0.00279 0.02804 158 3PX 0.00078 -0.01128 0.01259 0.00043 0.01409 159 3PY -0.00085 0.00369 -0.01084 -0.00268 -0.00844 160 3PZ -0.00190 -0.00751 0.00764 -0.00196 -0.00281 161 4XX 0.00017 -0.00026 -0.00028 -0.00086 0.00011 162 4YY 0.00006 0.00044 0.00125 -0.00082 -0.00064 163 4ZZ -0.00028 0.00154 -0.00130 -0.00001 -0.00294 164 4XY -0.00012 0.00072 -0.00051 0.00031 -0.00098 165 4XZ -0.00010 -0.00018 -0.00161 -0.00001 0.00032 166 4YZ 0.00004 0.00070 -0.00103 -0.00002 -0.00003 167 19 C 1S -0.00042 0.00109 -0.00580 -0.00115 0.00047 168 2S 0.00047 -0.00270 0.01630 0.00327 -0.00167 169 2PX 0.00010 -0.00213 0.00836 0.00350 -0.00358 170 2PY -0.00028 -0.00094 -0.00268 0.00048 -0.00200 171 2PZ 0.00265 -0.00612 0.02286 0.00051 0.00036 172 3S 0.00157 -0.00091 0.02810 0.00084 -0.00452 173 3PX 0.00163 0.00022 -0.02596 -0.00127 -0.00195 174 3PY -0.00084 0.00119 -0.00097 0.00135 -0.00242 175 3PZ 0.00050 -0.00288 0.03105 -0.00265 -0.00123 176 4XX -0.00038 0.00005 -0.00205 -0.00048 0.00030 177 4YY -0.00013 0.00015 -0.00061 0.00003 -0.00041 178 4ZZ 0.00022 0.00004 0.00086 0.00029 -0.00030 179 4XY 0.00003 -0.00048 0.00048 -0.00006 0.00031 180 4XZ -0.00031 0.00023 -0.00167 -0.00003 -0.00031 181 4YZ -0.00007 -0.00031 0.00078 0.00000 -0.00009 182 20 H 1S -0.00061 0.00071 -0.00826 -0.00187 0.00170 183 2S -0.00049 0.00079 -0.02955 -0.00480 0.00133 184 21 H 1S 0.00144 -0.00316 0.01136 0.00175 -0.00004 185 2S 0.00320 -0.00228 -0.03075 0.00569 0.00382 186 22 H 1S -0.06212 0.11653 -0.01627 0.15012 0.21548 187 2S -0.01589 0.03021 -0.01454 0.12933 0.19512 188 23 H 1S 0.01298 -0.02619 0.00052 0.04248 -0.02043 189 2S 0.01528 -0.02532 0.00206 0.07995 -0.05375 51 52 53 54 55 51 3S 0.26067 52 3PX 0.00486 0.16356 53 3PY 0.01440 0.00118 0.05538 54 3PZ -0.00227 0.00763 -0.00568 0.05078 55 4XX -0.01175 -0.00028 -0.00111 -0.00055 0.00091 56 4YY -0.00237 -0.00013 -0.00291 0.00136 0.00013 57 4ZZ 0.00248 0.00008 0.00491 0.00004 0.00008 58 4XY -0.00044 -0.00945 -0.00017 -0.00105 0.00005 59 4XZ -0.00139 -0.00023 -0.00039 0.00007 0.00003 60 4YZ 0.00691 -0.00093 0.00034 0.00474 -0.00031 61 5 C 1S 0.00499 -0.00939 -0.00087 -0.00405 -0.00014 62 2S -0.01767 0.02431 0.00734 0.00993 0.00049 63 2PX -0.02655 0.03207 0.01496 0.01446 0.00028 64 2PY -0.02714 -0.01120 -0.00610 0.01579 0.00071 65 2PZ -0.02455 0.03724 0.02032 0.00886 0.00044 66 3S -0.03953 0.03714 0.01286 0.02226 0.00095 67 3PX -0.01517 0.02020 0.01249 0.00573 0.00016 68 3PY -0.02152 -0.01502 0.00103 0.00968 0.00041 69 3PZ -0.00743 0.01283 0.00511 0.00441 0.00021 70 4XX -0.00043 0.00035 0.00153 -0.00005 0.00001 71 4YY 0.00096 0.00165 -0.00173 0.00082 0.00003 72 4ZZ 0.00130 -0.00284 -0.00003 -0.00154 -0.00007 73 4XY -0.00085 -0.00054 -0.00024 -0.00003 -0.00003 74 4XZ -0.00141 0.00040 0.00081 0.00046 0.00002 75 4YZ -0.00120 -0.00103 -0.00087 0.00065 0.00000 76 6 H 1S 0.00980 -0.01375 -0.00786 -0.00473 -0.00028 77 2S 0.01218 -0.02985 -0.01087 -0.00746 -0.00043 78 7 C 1S 0.00420 -0.00669 0.00074 -0.00501 -0.00054 79 2S -0.00214 0.01685 -0.00961 0.00881 0.00047 80 2PX -0.01423 0.01417 -0.01341 0.01689 -0.00059 81 2PY 0.01736 0.00582 0.00545 -0.01138 -0.00054 82 2PZ -0.03857 0.01077 -0.02929 0.02890 0.00039 83 3S 0.01763 0.03566 -0.01619 0.00621 0.00056 84 3PX 0.00673 0.01395 -0.00712 0.00711 0.00023 85 3PY -0.00745 0.01113 0.00505 0.00457 -0.00002 86 3PZ -0.01066 0.00405 -0.01098 0.00585 0.00021 87 4XX -0.00331 0.00154 -0.00156 0.00261 0.00005 88 4YY -0.00330 0.00156 0.00016 0.00202 0.00007 89 4ZZ 0.00672 -0.00305 0.00258 -0.00522 -0.00015 90 4XY 0.00007 -0.00051 -0.00109 0.00025 -0.00002 91 4XZ -0.00253 -0.00017 0.00058 0.00068 -0.00013 92 4YZ -0.00137 -0.00063 -0.00125 0.00094 0.00001 93 8 H 1S 0.03764 -0.00326 0.01886 -0.02642 -0.00041 94 2S 0.04494 -0.01889 0.02420 -0.03924 -0.00070 95 9 H 1S -0.06012 -0.00120 0.00075 0.01703 0.00027 96 2S -0.05736 -0.00374 -0.00577 0.02143 0.00059 97 10 H 1S 0.05161 0.00096 -0.03057 0.00028 -0.00014 98 2S 0.04664 0.00008 -0.03876 0.00015 -0.00033 99 11 C 1S 0.00897 0.00937 0.00168 -0.00732 -0.00084 100 2S -0.00859 -0.02046 -0.00900 0.00954 0.00114 101 2PX -0.00460 0.01116 0.02114 -0.00154 -0.00014 102 2PY 0.00780 -0.00675 0.00178 -0.00716 -0.00003 103 2PZ -0.03425 -0.01378 -0.02836 0.02314 0.00235 104 3S 0.01195 -0.05229 -0.01812 0.00563 0.00164 105 3PX -0.00859 0.00802 0.00901 -0.00162 -0.00033 106 3PY -0.00685 -0.01964 0.00287 0.00048 0.00024 107 3PZ -0.01005 -0.00118 -0.01439 0.00695 0.00123 108 4XX -0.00175 -0.00107 -0.00158 0.00140 0.00008 109 4YY -0.00237 -0.00187 0.00000 0.00116 0.00006 110 4ZZ 0.00447 0.00299 0.00275 -0.00324 -0.00020 111 4XY -0.00060 -0.00108 0.00120 -0.00008 0.00002 112 4XZ -0.00222 -0.00148 -0.00069 0.00228 0.00012 113 4YZ -0.00129 0.00022 -0.00120 0.00094 0.00007 114 12 H 1S 0.02649 0.00515 0.02077 -0.01922 -0.00130 115 2S 0.03464 0.02663 0.02657 -0.02920 -0.00169 116 13 H 1S -0.01797 -0.00978 -0.00279 0.01223 0.00114 117 2S -0.01880 0.00599 -0.00072 0.01560 0.00076 118 14 C 1S 0.00526 0.01136 -0.00113 -0.00163 -0.00038 119 2S -0.01677 -0.02582 0.00578 0.00523 0.00072 120 2PX 0.05034 0.03862 -0.01650 -0.01974 -0.00053 121 2PY -0.01875 0.00916 -0.00513 0.01377 0.00045 122 2PZ -0.01871 -0.03645 0.01765 0.00042 0.00065 123 3S -0.03920 -0.05950 0.01292 0.01009 0.00126 124 3PX 0.02650 0.02247 -0.01120 -0.00863 -0.00042 125 3PY -0.01532 0.01882 0.00037 0.00987 0.00021 126 3PZ -0.00737 -0.01224 0.00670 0.00120 0.00024 127 4XX -0.00116 -0.00129 0.00182 -0.00007 0.00003 128 4YY 0.00101 -0.00162 -0.00134 0.00040 0.00003 129 4ZZ 0.00167 0.00354 -0.00048 -0.00093 -0.00008 130 4XY -0.00049 -0.00043 0.00024 0.00069 0.00000 131 4XZ 0.00175 -0.00033 -0.00060 -0.00038 0.00001 132 4YZ -0.00086 0.00118 -0.00114 0.00074 0.00004 133 15 H 1S 0.00878 0.01774 -0.00958 -0.00144 -0.00021 134 2S 0.01188 0.03833 -0.01244 -0.00101 -0.00041 135 16 H 1S 0.01732 -0.00325 0.00234 -0.01155 0.00008 136 2S 0.01734 0.01457 0.00467 -0.01053 -0.00008 137 17 O 1S -0.00246 -0.00015 0.00027 0.00227 0.00012 138 2S 0.00761 -0.00039 -0.00152 -0.00598 -0.00049 139 2PX -0.00005 0.00202 0.00545 -0.00529 0.00004 140 2PY 0.00388 0.00303 0.01018 -0.00195 -0.00004 141 2PZ -0.02022 0.00595 0.00627 0.00579 -0.00020 142 3S 0.00431 0.00551 0.00315 -0.00605 -0.00042 143 3PX -0.00446 0.00061 0.00541 -0.00219 -0.00002 144 3PY 0.00480 0.00896 0.00758 -0.00172 -0.00001 145 3PZ -0.01085 -0.00018 0.00285 0.00238 -0.00024 146 4XX 0.00019 0.00072 0.00011 -0.00021 -0.00002 147 4YY 0.00097 0.00083 -0.00006 -0.00014 -0.00002 148 4ZZ 0.00003 -0.00151 -0.00062 0.00001 -0.00001 149 4XY -0.00083 -0.00009 0.00032 0.00022 0.00003 150 4XZ -0.00044 -0.00044 0.00041 0.00001 0.00000 151 4YZ -0.00054 0.00067 0.00040 0.00004 0.00000 152 18 O 1S 0.00579 -0.00077 0.00004 -0.00463 -0.00009 153 2S -0.01165 0.00195 -0.00050 0.00867 0.00024 154 2PX 0.03180 0.00251 -0.01090 -0.01572 0.00147 155 2PY -0.01623 -0.00769 0.00752 0.00938 0.00000 156 2PZ 0.07662 -0.01224 -0.01212 -0.04213 0.00063 157 3S -0.02221 0.00885 -0.00030 0.01985 0.00051 158 3PX 0.02774 0.00002 -0.00687 -0.01296 0.00097 159 3PY -0.00759 -0.01233 0.00502 0.00352 -0.00007 160 3PZ 0.05489 -0.01094 -0.00718 -0.03090 0.00044 161 4XX 0.00055 0.00004 -0.00064 -0.00023 0.00000 162 4YY 0.00064 0.00133 -0.00045 -0.00049 -0.00003 163 4ZZ 0.00131 -0.00107 0.00070 -0.00121 -0.00005 164 4XY -0.00107 0.00002 0.00080 0.00037 -0.00009 165 4XZ 0.00079 -0.00122 -0.00053 -0.00029 -0.00001 166 4YZ -0.00291 -0.00002 0.00047 0.00161 -0.00004 167 19 C 1S -0.00036 -0.00432 0.00033 0.00069 -0.00030 168 2S 0.00565 0.01183 0.00023 -0.00398 0.00018 169 2PX 0.00911 0.00687 0.00261 -0.00511 0.00033 170 2PY 0.01585 -0.00280 -0.00400 -0.00944 -0.00004 171 2PZ -0.01207 0.01490 -0.00048 0.00627 0.00132 172 3S 0.00573 0.02163 0.00049 -0.00376 0.00010 173 3PX 0.00636 -0.01844 0.00008 -0.00439 0.00012 174 3PY 0.00913 -0.00213 0.00110 -0.00507 -0.00009 175 3PZ 0.00145 0.01905 -0.00154 -0.00133 0.00051 176 4XX 0.00156 -0.00185 -0.00045 -0.00104 0.00000 177 4YY 0.00068 -0.00069 0.00010 -0.00043 -0.00006 178 4ZZ -0.00247 0.00126 0.00028 0.00148 0.00005 179 4XY 0.00267 -0.00021 -0.00093 -0.00116 0.00004 180 4XZ 0.00016 -0.00130 -0.00003 -0.00019 -0.00001 181 4YZ 0.00201 -0.00027 -0.00002 -0.00097 0.00003 182 20 H 1S 0.00369 -0.00759 -0.00225 -0.00292 -0.00023 183 2S 0.00828 -0.02479 -0.00351 -0.00649 -0.00014 184 21 H 1S -0.01060 0.00959 0.00053 0.00619 0.00080 185 2S -0.02069 -0.01764 0.00223 0.01228 0.00065 186 22 H 1S 0.11618 -0.00416 0.04551 0.06871 -0.00591 187 2S 0.04691 -0.00343 0.02993 0.05809 -0.00212 188 23 H 1S -0.04548 -0.00099 0.02115 -0.00327 0.00113 189 2S -0.04182 -0.00080 0.03565 -0.01227 0.00162 56 57 58 59 60 56 4YY 0.00087 57 4ZZ -0.00052 0.00126 58 4XY 0.00000 -0.00002 0.00068 59 4XZ 0.00006 -0.00006 -0.00012 0.00030 60 4YZ -0.00003 0.00021 -0.00006 -0.00005 0.00167 61 5 C 1S -0.00003 0.00025 0.00009 -0.00018 0.00008 62 2S 0.00027 -0.00032 -0.00039 0.00009 -0.00090 63 2PX 0.00000 0.00030 -0.00029 0.00052 -0.00091 64 2PY 0.00148 -0.00186 0.00094 0.00018 0.00031 65 2PZ -0.00029 0.00053 0.00011 0.00055 -0.00121 66 3S 0.00178 -0.00161 -0.00163 0.00082 -0.00060 67 3PX -0.00038 0.00038 -0.00088 0.00032 -0.00161 68 3PY 0.00148 -0.00157 0.00092 -0.00007 0.00072 69 3PZ -0.00004 0.00015 -0.00011 0.00067 0.00028 70 4XX -0.00007 0.00007 -0.00008 -0.00002 -0.00014 71 4YY -0.00003 -0.00003 -0.00009 0.00006 -0.00012 72 4ZZ 0.00007 0.00001 0.00012 -0.00006 0.00032 73 4XY -0.00004 0.00015 -0.00010 0.00008 0.00018 74 4XZ 0.00005 0.00003 0.00010 0.00001 0.00016 75 4YZ -0.00005 0.00013 -0.00008 0.00014 0.00014 76 6 H 1S 0.00000 0.00032 -0.00035 -0.00003 0.00127 77 2S 0.00000 0.00065 0.00029 0.00027 0.00287 78 7 C 1S 0.00009 -0.00136 0.00107 -0.00100 -0.00012 79 2S -0.00085 0.00198 -0.00213 0.00273 0.00082 80 2PX -0.00184 0.00476 -0.00317 0.00373 0.00181 81 2PY -0.00086 0.00196 -0.00182 0.00115 0.00079 82 2PZ -0.00209 0.00457 -0.00345 0.00555 0.00126 83 3S -0.00199 0.00209 -0.00284 0.00253 0.00018 84 3PX -0.00091 0.00155 -0.00166 0.00116 0.00225 85 3PY 0.00030 0.00032 -0.00141 0.00065 0.00120 86 3PZ -0.00097 0.00129 -0.00113 0.00223 -0.00021 87 4XX -0.00007 0.00034 -0.00003 -0.00014 0.00019 88 4YY 0.00029 -0.00032 -0.00005 -0.00003 -0.00007 89 4ZZ -0.00015 -0.00004 0.00018 -0.00008 -0.00028 90 4XY 0.00015 0.00006 -0.00008 0.00014 -0.00003 91 4XZ -0.00014 0.00047 -0.00008 0.00019 -0.00013 92 4YZ 0.00006 0.00000 -0.00011 0.00013 -0.00004 93 8 H 1S 0.00005 -0.00124 0.00109 -0.00176 -0.00093 94 2S -0.00037 -0.00161 0.00238 -0.00209 -0.00224 95 9 H 1S 0.00674 -0.00368 0.00025 0.00042 -0.00567 96 2S 0.00694 -0.00599 0.00019 0.00060 -0.00337 97 10 H 1S -0.00110 -0.00086 0.00012 0.00003 -0.00192 98 2S -0.00096 -0.00132 0.00031 -0.00005 -0.00247 99 11 C 1S 0.00030 -0.00076 -0.00094 0.00098 -0.00037 100 2S -0.00107 0.00090 0.00177 -0.00229 0.00101 101 2PX 0.00177 -0.00442 -0.00351 0.00614 -0.00189 102 2PY -0.00068 0.00131 0.00180 -0.00098 0.00112 103 2PZ -0.00213 0.00198 0.00279 -0.00454 0.00139 104 3S -0.00246 0.00074 0.00399 -0.00336 0.00185 105 3PX 0.00096 -0.00179 -0.00199 0.00339 -0.00193 106 3PY 0.00032 0.00011 0.00167 -0.00055 0.00133 107 3PZ -0.00093 0.00016 0.00112 -0.00230 0.00046 108 4XX -0.00018 0.00035 0.00007 0.00000 0.00016 109 4YY 0.00028 -0.00025 0.00005 0.00005 -0.00005 110 4ZZ -0.00005 -0.00002 -0.00017 0.00011 -0.00025 111 4XY -0.00014 -0.00003 -0.00009 0.00015 0.00003 112 4XZ 0.00016 -0.00025 -0.00005 0.00024 0.00024 113 4YZ 0.00002 0.00001 0.00011 -0.00014 0.00000 114 12 H 1S 0.00032 -0.00055 -0.00104 0.00171 -0.00103 115 2S 0.00007 -0.00077 -0.00222 0.00174 -0.00245 116 13 H 1S -0.00047 -0.00067 -0.00002 0.00099 0.00067 117 2S -0.00032 -0.00012 -0.00133 0.00178 0.00124 118 14 C 1S -0.00017 0.00011 -0.00026 0.00017 0.00010 119 2S 0.00036 -0.00018 0.00072 -0.00024 -0.00066 120 2PX -0.00002 0.00026 0.00013 0.00034 0.00077 121 2PY 0.00128 -0.00163 -0.00125 -0.00004 0.00018 122 2PZ -0.00053 0.00014 0.00027 -0.00069 -0.00099 123 3S 0.00188 -0.00141 0.00246 -0.00049 -0.00128 124 3PX 0.00009 0.00007 0.00003 0.00009 0.00108 125 3PY 0.00156 -0.00141 -0.00165 0.00046 0.00031 126 3PZ -0.00016 -0.00007 -0.00038 -0.00023 -0.00032 127 4XX -0.00005 0.00006 0.00009 0.00002 -0.00009 128 4YY -0.00007 -0.00003 0.00010 -0.00005 -0.00010 129 4ZZ 0.00007 0.00003 -0.00016 0.00005 0.00026 130 4XY 0.00005 -0.00017 -0.00012 0.00017 -0.00019 131 4XZ -0.00007 0.00001 0.00014 -0.00001 -0.00022 132 4YZ -0.00003 0.00005 0.00005 -0.00010 0.00011 133 15 H 1S 0.00023 0.00041 0.00001 0.00013 0.00129 134 2S 0.00020 0.00055 -0.00140 0.00007 0.00262 135 16 H 1S -0.00044 0.00067 0.00095 -0.00031 -0.00041 136 2S -0.00072 0.00102 0.00019 -0.00024 -0.00073 137 17 O 1S -0.00001 0.00001 0.00020 0.00007 0.00015 138 2S -0.00006 -0.00013 -0.00045 -0.00003 -0.00021 139 2PX -0.00053 0.00058 -0.00119 0.00004 -0.00072 140 2PY -0.00087 0.00044 -0.00008 -0.00005 -0.00017 141 2PZ 0.00023 -0.00046 -0.00096 0.00008 -0.00037 142 3S -0.00033 -0.00014 -0.00089 -0.00047 -0.00138 143 3PX -0.00044 0.00060 -0.00082 -0.00007 -0.00073 144 3PY -0.00080 0.00041 -0.00047 -0.00016 -0.00032 145 3PZ 0.00024 -0.00039 -0.00059 -0.00002 -0.00021 146 4XX -0.00001 0.00000 -0.00001 0.00002 -0.00001 147 4YY -0.00002 0.00000 -0.00006 0.00004 0.00003 148 4ZZ 0.00003 -0.00001 0.00004 0.00004 0.00012 149 4XY 0.00001 -0.00002 -0.00001 -0.00001 -0.00005 150 4XZ 0.00001 0.00000 0.00007 0.00000 -0.00002 151 4YZ -0.00003 0.00001 -0.00007 0.00002 -0.00001 152 18 O 1S 0.00021 0.00043 -0.00005 0.00024 -0.00018 153 2S -0.00033 -0.00091 0.00008 -0.00044 0.00024 154 2PX -0.00080 -0.00178 0.00039 -0.00086 0.00029 155 2PY -0.00077 -0.00134 0.00048 -0.00083 -0.00017 156 2PZ -0.00133 -0.00292 0.00020 -0.00012 -0.00054 157 3S -0.00036 -0.00093 -0.00022 -0.00141 0.00173 158 3PX -0.00054 -0.00122 0.00039 -0.00090 0.00064 159 3PY -0.00056 -0.00101 0.00082 -0.00051 -0.00033 160 3PZ -0.00075 -0.00251 0.00050 -0.00048 -0.00056 161 4XX -0.00006 0.00004 -0.00009 0.00016 0.00000 162 4YY 0.00009 0.00004 -0.00005 0.00004 -0.00007 163 4ZZ 0.00000 -0.00006 0.00012 -0.00007 -0.00010 164 4XY 0.00001 0.00007 -0.00004 0.00002 -0.00002 165 4XZ -0.00004 0.00003 0.00001 0.00008 0.00002 166 4YZ 0.00008 0.00007 0.00003 -0.00002 0.00000 167 19 C 1S 0.00004 -0.00009 0.00027 -0.00017 -0.00002 168 2S -0.00030 0.00023 -0.00081 0.00035 -0.00005 169 2PX -0.00025 0.00028 -0.00045 0.00037 -0.00001 170 2PY 0.00022 0.00007 -0.00019 0.00044 -0.00023 171 2PZ -0.00030 -0.00063 -0.00070 -0.00026 -0.00008 172 3S -0.00024 0.00031 -0.00143 0.00050 -0.00003 173 3PX -0.00008 -0.00011 0.00106 -0.00002 0.00010 174 3PY -0.00012 -0.00009 -0.00008 0.00016 -0.00018 175 3PZ -0.00014 -0.00076 -0.00115 -0.00027 -0.00023 176 4XX -0.00001 -0.00007 0.00009 -0.00002 -0.00002 177 4YY 0.00000 -0.00006 0.00002 0.00001 0.00000 178 4ZZ 0.00002 0.00011 -0.00003 0.00002 0.00003 179 4XY 0.00000 -0.00006 0.00005 -0.00001 0.00002 180 4XZ -0.00001 -0.00003 0.00007 -0.00001 0.00001 181 4YZ -0.00006 -0.00010 0.00006 -0.00006 -0.00001 182 20 H 1S 0.00001 -0.00027 0.00036 -0.00019 -0.00005 183 2S 0.00002 -0.00078 0.00136 -0.00052 -0.00006 184 21 H 1S -0.00016 0.00014 -0.00038 0.00009 0.00006 185 2S -0.00002 0.00079 0.00141 0.00009 0.00035 186 22 H 1S -0.00228 0.00728 -0.00092 -0.00111 0.01425 187 2S -0.00188 0.00645 -0.00082 -0.00077 0.01328 188 23 H 1S 0.00142 0.00146 0.00069 -0.00006 -0.00932 189 2S -0.00156 0.00314 0.00068 -0.00012 -0.00963 61 62 63 64 65 61 5 C 1S 2.05238 62 2S -0.05884 0.32791 63 2PX -0.01374 0.02727 0.33701 64 2PY -0.00319 0.00507 -0.03180 0.41023 65 2PZ 0.00833 -0.00991 0.03425 0.02194 0.41201 66 3S -0.19261 0.28714 0.05949 0.03748 -0.01649 67 3PX -0.02077 0.04056 0.10514 -0.01735 0.00759 68 3PY -0.01430 0.01576 -0.02828 0.16455 0.00492 69 3PZ -0.00174 -0.01128 0.01596 0.00821 0.15165 70 4XX -0.01375 -0.00686 -0.01271 -0.00912 0.01693 71 4YY -0.01450 -0.00637 0.00266 0.01865 -0.00129 72 4ZZ -0.01634 -0.00178 0.00436 -0.01210 -0.01762 73 4XY 0.00068 -0.00119 -0.00945 -0.00039 0.00096 74 4XZ 0.00015 -0.00068 0.01719 0.00087 0.00316 75 4YZ -0.00199 0.00403 0.00085 -0.00217 -0.01343 76 6 H 1S -0.05762 0.11326 0.01070 -0.10861 -0.25167 77 2S -0.01098 0.02555 -0.01145 -0.09535 -0.22184 78 7 C 1S 0.01020 -0.02109 -0.00001 -0.06273 -0.00436 79 2S -0.02109 0.03193 -0.00231 0.12939 0.00640 80 2PX -0.00001 -0.00231 0.02865 0.00152 -0.00295 81 2PY 0.06273 -0.12939 -0.00152 -0.33886 0.00783 82 2PZ -0.00436 0.00640 -0.00295 -0.00784 0.01054 83 3S 0.01527 0.00883 -0.00297 0.13753 0.03282 84 3PX 0.00410 -0.00982 0.01945 0.00601 -0.00094 85 3PY 0.00474 -0.02622 -0.00030 -0.13460 0.01400 86 3PZ -0.00298 0.01349 -0.00306 -0.00891 0.02097 87 4XX 0.00270 -0.00631 0.00046 -0.01313 -0.00101 88 4YY -0.00748 0.01367 -0.00024 0.01291 0.00016 89 4ZZ 0.00250 -0.00609 -0.00040 -0.00858 -0.00156 90 4XY 0.00044 -0.00127 -0.00737 0.00091 -0.00175 91 4XZ -0.00013 0.00030 -0.00049 0.00097 0.00004 92 4YZ -0.00072 0.00099 -0.00172 -0.00005 -0.01108 93 8 H 1S 0.01071 -0.02412 0.00428 -0.03225 0.01731 94 2S 0.01181 -0.02268 0.00562 -0.05883 0.03159 95 9 H 1S -0.00681 0.01375 0.00413 0.03427 0.00224 96 2S -0.00966 0.01975 0.01159 0.06708 0.01322 97 10 H 1S 0.00759 -0.01768 -0.02608 0.02498 -0.01021 98 2S 0.01082 -0.02156 -0.03836 0.05954 -0.02248 99 11 C 1S -0.00201 0.00390 0.00729 0.00199 0.00417 100 2S 0.00397 -0.00723 -0.01333 -0.00525 -0.00737 101 2PX -0.00509 0.00906 0.01771 0.01241 0.00815 102 2PY -0.00309 0.00551 0.01210 -0.00171 0.00751 103 2PZ 0.00355 -0.00458 -0.00922 -0.00306 -0.00736 104 3S 0.00640 -0.01286 -0.04811 0.00273 -0.03183 105 3PX -0.00107 0.00281 0.01537 0.00378 0.00654 106 3PY -0.00178 0.00199 0.00985 0.00450 0.00085 107 3PZ 0.00186 -0.00115 -0.00349 -0.00887 -0.00366 108 4XX 0.00011 -0.00032 0.00049 -0.00131 -0.00080 109 4YY -0.00002 0.00006 -0.00077 0.00139 0.00014 110 4ZZ -0.00038 0.00094 0.00083 -0.00047 0.00092 111 4XY 0.00019 -0.00070 -0.00041 0.00073 -0.00040 112 4XZ -0.00015 0.00009 0.00071 0.00075 -0.00027 113 4YZ 0.00001 0.00002 -0.00050 0.00145 -0.00021 114 12 H 1S -0.00192 0.00302 0.00587 -0.00290 0.00586 115 2S -0.00378 0.00786 0.01396 -0.01052 0.01261 116 13 H 1S 0.00060 -0.00170 0.00207 0.00298 -0.00187 117 2S 0.00039 -0.00216 0.00629 0.00334 0.00182 118 14 C 1S -0.00404 0.00789 0.00774 -0.00357 0.00121 119 2S 0.00640 -0.01540 -0.02111 0.00684 -0.00079 120 2PX -0.01480 0.03497 0.02716 -0.01678 0.01965 121 2PY -0.00214 0.00609 0.00203 -0.00384 -0.00375 122 2PZ -0.00331 0.00519 0.00395 -0.00779 -0.01315 123 3S 0.01910 -0.03643 -0.03239 0.02207 -0.01178 124 3PX -0.01468 0.02744 0.01862 -0.01142 0.02600 125 3PY -0.00435 0.00839 0.01555 -0.00591 -0.00275 126 3PZ -0.00348 0.00266 -0.00878 -0.01280 -0.01971 127 4XX -0.00197 0.00397 0.00847 -0.00300 0.00481 128 4YY 0.00019 -0.00072 -0.00296 0.00079 -0.00115 129 4ZZ 0.00035 -0.00120 -0.00395 0.00095 -0.00194 130 4XY 0.00048 -0.00118 -0.00091 0.00056 -0.00089 131 4XZ -0.00108 0.00272 0.00312 -0.00129 0.00101 132 4YZ 0.00008 -0.00021 0.00053 -0.00099 0.00114 133 15 H 1S 0.00584 -0.01210 -0.01738 0.00725 0.00051 134 2S 0.00243 -0.00763 -0.01935 -0.00269 -0.01779 135 16 H 1S -0.00926 0.01998 0.02346 -0.01361 0.01459 136 2S -0.01161 0.02856 0.05011 -0.01963 0.02377 137 17 O 1S 0.00392 -0.00629 0.03179 0.00583 -0.01559 138 2S -0.00721 0.00841 -0.07341 -0.02082 0.03598 139 2PX -0.05967 0.12129 -0.28294 -0.09821 0.12241 140 2PY -0.02288 0.04311 -0.09511 -0.00867 0.03517 141 2PZ 0.01916 -0.04351 0.10398 0.02706 -0.03306 142 3S 0.01798 -0.02268 -0.05500 0.02712 0.03735 143 3PX -0.02730 0.06065 -0.16236 -0.05929 0.05764 144 3PY -0.01740 0.03414 -0.07311 -0.02019 0.03157 145 3PZ 0.00772 -0.01949 0.04212 0.01652 -0.03383 146 4XX -0.00608 0.00975 -0.00278 -0.00766 0.00613 147 4YY -0.00065 -0.00033 -0.00396 0.00035 0.00140 148 4ZZ 0.00062 -0.00270 0.00294 -0.00310 -0.00809 149 4XY -0.00446 0.00842 -0.01358 0.00522 0.00633 150 4XZ 0.00314 -0.00487 0.00354 0.00158 0.00651 151 4YZ 0.00130 -0.00259 0.00455 -0.00297 -0.00025 152 18 O 1S -0.00086 0.00427 -0.00794 0.00019 0.00445 153 2S 0.00404 -0.01108 0.02068 -0.01192 -0.00755 154 2PX 0.00421 -0.01012 -0.00845 -0.04908 0.00162 155 2PY -0.02079 0.04522 -0.03000 0.07065 0.01044 156 2PZ -0.00235 0.00475 0.00612 0.02811 -0.00637 157 3S -0.00529 -0.00583 0.04098 0.03020 -0.03653 158 3PX 0.00281 -0.00863 -0.00392 -0.03450 -0.00302 159 3PY -0.01434 0.03401 -0.02142 0.05794 0.00832 160 3PZ -0.00244 0.00379 0.00474 0.02397 -0.00816 161 4XX 0.00019 0.00012 -0.00090 -0.00318 0.00130 162 4YY 0.00136 -0.00163 0.00103 -0.00367 0.00096 163 4ZZ 0.00052 -0.00017 0.00045 -0.00323 0.00133 164 4XY 0.00064 -0.00124 0.00114 -0.00627 -0.00046 165 4XZ -0.00006 -0.00005 0.00023 -0.00031 -0.00109 166 4YZ -0.00042 0.00118 -0.00152 0.00322 0.00005 167 19 C 1S -0.00296 0.00560 -0.00840 0.01118 0.00412 168 2S 0.00524 -0.01440 0.02015 -0.03426 -0.00935 169 2PX 0.01170 -0.02943 0.03371 -0.02050 -0.01863 170 2PY -0.00161 0.00538 -0.04428 -0.02471 0.02959 171 2PZ -0.00709 0.01631 -0.01960 0.02027 0.00271 172 3S 0.00920 -0.00949 0.03413 -0.05247 -0.01717 173 3PX 0.01072 -0.01857 0.01346 -0.01791 -0.01740 174 3PY -0.00140 0.00364 -0.03774 0.00063 0.02771 175 3PZ -0.00555 0.01094 -0.01675 0.01631 0.00115 176 4XX -0.00206 0.00455 -0.01083 -0.00048 0.00564 177 4YY 0.00182 -0.00419 0.01057 0.00482 -0.00446 178 4ZZ -0.00054 0.00100 -0.00263 -0.00154 0.00093 179 4XY 0.00085 -0.00158 0.00439 -0.00171 -0.00169 180 4XZ -0.00015 -0.00004 0.00281 -0.00030 -0.00120 181 4YZ 0.00003 0.00005 0.00073 0.00277 0.00035 182 20 H 1S -0.00636 0.01491 -0.02999 -0.00568 0.01331 183 2S -0.00581 0.01407 -0.04536 0.00498 0.01083 184 21 H 1S -0.00121 0.00256 -0.00538 -0.00330 0.00129 185 2S 0.00074 -0.00236 -0.00409 0.00569 0.00375 186 22 H 1S -0.00034 -0.00055 0.00035 0.00023 0.00012 187 2S 0.00065 -0.00454 -0.00649 -0.00180 -0.00730 188 23 H 1S -0.00266 0.00913 0.01674 -0.00632 0.01336 189 2S -0.00384 0.01407 0.02716 -0.01239 0.02999 66 67 68 69 70 66 3S 0.33546 67 3PX 0.05035 0.05702 68 3PY 0.04230 -0.00672 0.08169 69 3PZ -0.00025 0.00459 0.00108 0.06335 70 4XX -0.01004 -0.00539 -0.00236 0.00399 0.00341 71 4YY -0.00405 -0.00078 0.00484 0.00016 -0.00091 72 4ZZ 0.00158 0.00338 -0.00377 -0.00503 -0.00139 73 4XY -0.00398 -0.00291 -0.00083 -0.00029 0.00048 74 4XZ 0.00132 0.00108 -0.00053 0.00059 -0.00011 75 4YZ 0.00560 0.00060 -0.00034 -0.00445 -0.00047 76 6 H 1S 0.10683 0.02409 -0.03462 -0.08960 -0.01286 77 2S 0.02571 0.01259 -0.03137 -0.07219 -0.01191 78 7 C 1S 0.01527 0.00410 -0.00474 -0.00298 0.00270 79 2S 0.00883 -0.00982 0.02622 0.01349 -0.00631 80 2PX -0.00297 0.01945 0.00030 -0.00306 0.00046 81 2PY -0.13753 -0.00601 -0.13460 0.00890 0.01313 82 2PZ 0.03281 -0.00094 -0.01400 0.02097 -0.00101 83 3S -0.04772 -0.00810 0.01309 0.01745 -0.00666 84 3PX -0.00810 0.00709 -0.00325 0.00411 -0.00127 85 3PY -0.01309 0.00325 -0.04107 0.00746 0.00657 86 3PZ 0.01745 0.00411 -0.00746 0.01473 0.00013 87 4XX -0.00666 -0.00127 -0.00657 0.00013 0.00033 88 4YY 0.01589 0.00180 0.00755 -0.00094 -0.00035 89 4ZZ -0.00805 0.00018 -0.00337 -0.00082 0.00030 90 4XY -0.00380 -0.00256 -0.00031 -0.00048 0.00023 91 4XZ -0.00067 -0.00003 0.00033 -0.00092 0.00011 92 4YZ 0.00404 0.00002 0.00094 -0.00370 -0.00049 93 8 H 1S -0.05426 -0.00183 -0.01714 0.00248 0.00233 94 2S -0.04568 0.00338 -0.02142 0.00777 0.00393 95 9 H 1S 0.04639 0.00167 0.03071 -0.00249 -0.00078 96 2S 0.05582 0.00255 0.04596 0.00024 -0.00069 97 10 H 1S -0.04052 -0.02331 0.00183 -0.00797 -0.00131 98 2S -0.04236 -0.02497 0.01147 -0.01300 -0.00328 99 11 C 1S 0.00650 0.00473 0.00015 0.00338 -0.00012 100 2S -0.01532 -0.01212 -0.00220 -0.00393 0.00009 101 2PX 0.03117 0.01527 0.01316 0.00748 -0.00020 102 2PY 0.01696 0.00555 0.00104 0.01591 0.00090 103 2PZ -0.03990 -0.00786 -0.00018 -0.01180 -0.00090 104 3S -0.02409 -0.02163 0.00464 -0.01306 -0.00074 105 3PX 0.01008 0.00772 0.00211 0.00414 0.00004 106 3PY 0.01165 0.00347 0.00605 0.00708 0.00050 107 3PZ -0.01614 -0.00294 -0.00261 -0.00477 -0.00014 108 4XX -0.00180 0.00002 -0.00096 -0.00003 -0.00009 109 4YY 0.00041 -0.00030 0.00120 -0.00040 0.00005 110 4ZZ 0.00238 0.00084 -0.00047 0.00088 0.00003 111 4XY -0.00173 0.00045 0.00063 -0.00037 0.00032 112 4XZ 0.00082 0.00033 0.00080 0.00025 -0.00003 113 4YZ -0.00178 -0.00023 0.00114 -0.00056 -0.00015 114 12 H 1S 0.02596 0.00403 -0.00246 0.00997 0.00111 115 2S 0.03024 0.01037 -0.00750 0.01119 0.00151 116 13 H 1S -0.00532 0.00222 0.00638 0.00118 0.00029 117 2S -0.00528 0.00592 0.00565 0.00208 0.00084 118 14 C 1S 0.01382 0.00453 -0.00197 -0.00091 -0.00207 119 2S -0.02488 -0.00302 0.00622 -0.00359 0.00420 120 2PX 0.06265 -0.00046 -0.02372 0.02091 -0.01158 121 2PY 0.00297 -0.00644 -0.00020 -0.01373 -0.00253 122 2PZ 0.04179 -0.00015 -0.01076 -0.00201 0.00207 123 3S -0.03691 0.00073 0.01569 -0.00439 0.00216 124 3PX 0.03699 -0.00344 -0.01088 0.01374 -0.00377 125 3PY 0.01465 0.00144 0.00009 -0.00616 -0.00140 126 3PZ 0.01934 0.00275 -0.00853 -0.00379 -0.00020 127 4XX 0.00546 0.00282 -0.00152 0.00205 0.00014 128 4YY -0.00158 -0.00155 0.00008 -0.00080 -0.00014 129 4ZZ -0.00187 -0.00103 0.00094 -0.00017 -0.00015 130 4XY -0.00194 0.00006 0.00083 -0.00075 0.00031 131 4XZ 0.00383 0.00115 -0.00151 0.00080 -0.00041 132 4YZ -0.00237 0.00022 -0.00001 0.00010 0.00002 133 15 H 1S -0.03669 -0.00226 0.00878 0.00105 -0.00006 134 2S -0.02622 -0.00199 0.00402 -0.00337 -0.00224 135 16 H 1S 0.04394 0.00545 -0.01661 0.01478 -0.00323 136 2S 0.05305 0.01324 -0.02068 0.01654 -0.00345 137 17 O 1S 0.04038 -0.00242 0.00770 0.00881 -0.00624 138 2S -0.10125 0.01027 -0.01670 -0.02008 0.01522 139 2PX 0.08929 -0.04528 -0.02005 0.05826 0.00850 140 2PY 0.08210 -0.00657 0.05227 0.01400 0.01495 141 2PZ 0.00251 0.12210 0.01203 0.02283 -0.02835 142 3S -0.15044 0.02122 -0.00629 -0.02895 0.01526 143 3PX 0.04383 -0.01534 -0.01113 0.03105 0.00305 144 3PY 0.05909 -0.00784 0.02936 0.01151 0.01130 145 3PZ 0.00882 0.07570 0.00836 0.01214 -0.01964 146 4XX 0.00855 0.00059 -0.00275 0.00271 0.00001 147 4YY 0.00252 -0.00130 0.00243 0.00105 0.00080 148 4ZZ -0.00023 -0.00041 -0.00140 -0.00238 -0.00064 149 4XY 0.00806 -0.00221 0.00391 0.00275 0.00036 150 4XZ -0.00276 0.00141 0.00046 0.00347 -0.00032 151 4YZ -0.00115 0.00501 -0.00110 0.00106 -0.00080 152 18 O 1S -0.02110 -0.00356 -0.00755 -0.00126 0.00011 153 2S 0.04309 0.00619 0.01138 0.00474 -0.00021 154 2PX -0.01339 -0.01391 -0.03382 0.01817 -0.00103 155 2PY 0.12773 0.01815 0.08873 -0.00847 0.00251 156 2PZ 0.01997 0.01015 0.01797 0.00669 -0.00037 157 3S 0.07949 0.02263 0.04112 -0.00778 -0.00363 158 3PX -0.00957 -0.01161 -0.02266 0.01004 -0.00012 159 3PY 0.08763 0.01031 0.06421 -0.00558 0.00183 160 3PZ 0.01415 0.00818 0.01546 0.00302 -0.00075 161 4XX 0.00027 -0.00040 -0.00195 0.00149 -0.00011 162 4YY -0.00659 -0.00064 -0.00436 0.00079 0.00008 163 4ZZ -0.00163 -0.00029 -0.00107 -0.00043 0.00027 164 4XY 0.00026 0.00140 -0.00089 -0.00096 0.00031 165 4XZ 0.00027 0.00062 0.00016 -0.00018 -0.00003 166 4YZ 0.00062 -0.00078 0.00133 -0.00045 -0.00006 167 19 C 1S 0.00680 -0.00495 0.00847 0.00162 0.00015 168 2S -0.00937 0.00754 -0.01992 0.00100 0.00016 169 2PX -0.04968 0.01911 -0.00629 -0.01107 0.00383 170 2PY -0.02064 -0.04204 -0.03222 0.01359 0.00226 171 2PZ 0.02954 -0.02151 0.00463 -0.00631 -0.00141 172 3S 0.00274 0.00550 -0.02806 -0.00048 -0.00206 173 3PX -0.02439 0.00767 -0.00489 -0.00564 0.00000 174 3PY -0.00440 -0.01848 0.00096 0.00753 0.00453 175 3PZ 0.01786 -0.00115 0.00552 0.00113 -0.00186 176 4XX 0.00452 -0.00176 0.00001 0.00415 -0.00018 177 4YY -0.00389 0.00625 0.00252 -0.00214 -0.00054 178 4ZZ -0.00034 -0.00522 -0.00118 -0.00154 0.00092 179 4XY -0.00200 -0.00312 -0.00341 -0.00002 -0.00018 180 4XZ 0.00217 0.00103 -0.00016 0.00001 -0.00067 181 4YZ -0.00011 0.00016 0.00292 -0.00133 0.00091 182 20 H 1S 0.02611 -0.00576 -0.00389 0.01456 -0.00273 183 2S 0.02234 -0.00304 0.00418 0.01565 -0.00377 184 21 H 1S 0.00528 -0.02013 -0.00620 -0.00717 0.00217 185 2S -0.00879 -0.03010 -0.00048 -0.01293 0.00509 186 22 H 1S 0.00693 -0.00088 0.00280 0.00380 -0.00005 187 2S 0.00183 -0.00668 0.00222 0.00231 -0.00052 188 23 H 1S 0.00905 0.02052 -0.00884 -0.00150 0.00189 189 2S 0.01223 0.02636 -0.01177 0.00445 0.00300 71 72 73 74 75 71 4YY 0.00183 72 4ZZ -0.00036 0.00220 73 4XY 0.00003 -0.00031 0.00133 74 4XZ 0.00025 -0.00036 -0.00048 0.00187 75 4YZ -0.00030 0.00056 -0.00019 0.00006 0.00102 76 6 H 1S -0.00580 0.01563 -0.00184 -0.00318 0.01056 77 2S -0.00432 0.01631 -0.00106 -0.00490 0.00888 78 7 C 1S -0.00748 0.00250 -0.00044 -0.00013 0.00072 79 2S 0.01367 -0.00609 0.00127 0.00030 -0.00099 80 2PX -0.00024 -0.00040 0.00737 -0.00049 0.00172 81 2PY -0.01291 0.00858 0.00091 -0.00098 -0.00006 82 2PZ 0.00016 -0.00156 0.00175 0.00004 0.01108 83 3S 0.01590 -0.00805 0.00380 -0.00067 -0.00404 84 3PX 0.00180 0.00018 0.00256 -0.00003 -0.00002 85 3PY -0.00755 0.00337 -0.00031 -0.00033 0.00094 86 3PZ -0.00094 -0.00081 0.00048 -0.00092 0.00370 87 4XX -0.00035 0.00030 -0.00023 0.00011 0.00049 88 4YY 0.00004 -0.00034 0.00003 -0.00002 0.00003 89 4ZZ -0.00034 0.00050 0.00009 -0.00020 -0.00048 90 4XY -0.00003 -0.00009 0.00022 -0.00049 0.00002 91 4XZ -0.00002 -0.00020 0.00049 0.00009 0.00013 92 4YZ -0.00003 0.00048 0.00002 -0.00013 0.00067 93 8 H 1S 0.00118 0.00033 -0.00023 -0.00034 -0.00747 94 2S -0.00273 0.00150 -0.00118 -0.00077 -0.00679 95 9 H 1S 0.00036 -0.00056 -0.00162 0.00046 -0.00116 96 2S 0.00120 -0.00209 -0.00149 0.00153 -0.00162 97 10 H 1S 0.00663 -0.00195 -0.00461 0.00011 -0.00389 98 2S 0.00828 -0.00277 -0.00183 -0.00124 -0.00297 99 11 C 1S -0.00002 -0.00031 -0.00008 0.00045 0.00014 100 2S 0.00014 0.00070 -0.00014 -0.00064 -0.00016 101 2PX 0.00074 -0.00081 0.00023 0.00086 0.00053 102 2PY -0.00145 0.00036 -0.00040 0.00087 0.00107 103 2PZ 0.00016 0.00098 0.00020 -0.00022 0.00009 104 3S 0.00038 0.00199 -0.00056 -0.00289 -0.00050 105 3PX 0.00080 -0.00099 0.00033 0.00092 0.00066 106 3PY -0.00129 0.00052 -0.00004 0.00083 0.00090 107 3PZ -0.00025 0.00062 -0.00046 -0.00019 -0.00027 108 4XX 0.00004 0.00008 0.00019 0.00000 0.00021 109 4YY -0.00002 -0.00006 -0.00005 -0.00001 -0.00007 110 4ZZ -0.00003 -0.00002 -0.00012 0.00002 -0.00008 111 4XY -0.00007 -0.00014 0.00012 -0.00007 0.00009 112 4XZ 0.00005 -0.00001 0.00007 0.00003 0.00006 113 4YZ 0.00008 0.00005 -0.00004 -0.00002 -0.00006 114 12 H 1S -0.00053 -0.00043 -0.00046 0.00014 -0.00010 115 2S -0.00081 -0.00075 -0.00081 0.00027 -0.00061 116 13 H 1S 0.00013 0.00011 0.00062 0.00007 0.00086 117 2S 0.00011 -0.00049 0.00134 0.00018 0.00114 118 14 C 1S 0.00038 0.00052 -0.00032 0.00077 0.00019 119 2S -0.00133 -0.00168 0.00069 -0.00155 -0.00021 120 2PX 0.00288 0.00427 -0.00151 0.00270 -0.00067 121 2PY 0.00104 0.00096 -0.00011 0.00046 -0.00093 122 2PZ -0.00081 -0.00047 0.00011 0.00054 0.00088 123 3S -0.00080 0.00007 0.00211 -0.00432 -0.00119 124 3PX 0.00059 0.00088 -0.00128 0.00295 -0.00039 125 3PY 0.00012 0.00072 -0.00073 0.00129 -0.00004 126 3PZ -0.00058 0.00130 0.00053 -0.00186 0.00064 127 4XX -0.00023 -0.00012 -0.00025 0.00050 -0.00002 128 4YY 0.00023 0.00000 -0.00006 -0.00017 -0.00010 129 4ZZ -0.00001 0.00025 0.00014 -0.00021 0.00007 130 4XY 0.00007 -0.00017 -0.00007 -0.00009 -0.00006 131 4XZ 0.00009 0.00002 -0.00014 0.00010 0.00000 132 4YZ -0.00010 0.00003 0.00004 0.00001 0.00003 133 15 H 1S -0.00027 0.00051 0.00067 -0.00131 -0.00007 134 2S -0.00020 0.00267 0.00082 -0.00182 0.00076 135 16 H 1S 0.00012 0.00105 -0.00087 0.00174 0.00004 136 2S 0.00024 0.00050 -0.00151 0.00339 0.00012 137 17 O 1S 0.00128 0.00241 -0.00478 0.00368 0.00184 138 2S -0.00293 -0.00501 0.01075 -0.00827 -0.00408 139 2PX -0.00989 -0.00109 0.01091 -0.02380 -0.00552 140 2PY -0.01449 -0.00079 -0.01570 -0.00556 0.00668 141 2PZ 0.00500 0.02245 -0.00538 -0.01773 -0.00233 142 3S 0.00158 -0.00762 0.01618 -0.00844 -0.00739 143 3PX -0.00595 0.00168 0.00543 -0.01608 -0.00289 144 3PY -0.01024 -0.00127 -0.00933 -0.00395 0.00393 145 3PZ 0.00336 0.01562 -0.00204 -0.01391 -0.00181 146 4XX -0.00043 0.00007 0.00031 -0.00035 -0.00019 147 4YY -0.00067 -0.00010 -0.00115 -0.00009 0.00048 148 4ZZ 0.00009 0.00056 -0.00006 0.00030 0.00030 149 4XY -0.00026 -0.00037 0.00017 -0.00102 -0.00013 150 4XZ 0.00019 0.00010 -0.00020 -0.00005 -0.00031 151 4YZ -0.00006 0.00092 -0.00021 -0.00069 -0.00006 152 18 O 1S -0.00090 -0.00047 -0.00008 -0.00013 -0.00018 153 2S 0.00121 0.00114 0.00019 0.00046 0.00032 154 2PX 0.00190 0.00148 -0.00722 0.00075 0.00304 155 2PY -0.00264 -0.00080 0.00356 -0.00067 -0.00127 156 2PZ -0.00129 0.00198 0.00151 -0.00274 -0.00147 157 3S 0.00276 0.00300 0.00172 0.00045 0.00042 158 3PX 0.00057 0.00101 -0.00443 0.00098 0.00165 159 3PY -0.00185 -0.00098 0.00199 -0.00030 -0.00086 160 3PZ -0.00039 0.00166 0.00030 -0.00181 -0.00137 161 4XX 0.00018 0.00001 0.00012 -0.00004 0.00006 162 4YY -0.00010 -0.00001 -0.00047 -0.00006 0.00014 163 4ZZ -0.00024 -0.00003 0.00014 0.00016 -0.00024 164 4XY -0.00053 0.00025 0.00033 -0.00002 -0.00012 165 4XZ -0.00020 0.00015 -0.00003 -0.00008 0.00024 166 4YZ 0.00020 -0.00023 -0.00005 0.00011 0.00001 167 19 C 1S 0.00102 -0.00123 0.00207 -0.00012 -0.00083 168 2S -0.00288 0.00268 -0.00486 -0.00022 0.00195 169 2PX -0.00385 0.00296 -0.00584 -0.00235 0.00274 170 2PY 0.00185 -0.00502 0.00874 0.00061 -0.00387 171 2PZ 0.00290 -0.00252 0.00543 0.00185 -0.00121 172 3S -0.00266 0.00329 -0.00444 0.00190 0.00203 173 3PX -0.00195 0.00289 -0.00246 -0.00132 0.00102 174 3PY -0.00081 -0.00343 0.00303 -0.00056 -0.00185 175 3PZ 0.00147 0.00017 0.00187 -0.00208 -0.00087 176 4XX -0.00009 0.00005 -0.00001 -0.00090 -0.00014 177 4YY 0.00025 0.00058 0.00005 -0.00013 -0.00011 178 4ZZ -0.00007 -0.00088 0.00018 0.00091 0.00017 179 4XY 0.00044 -0.00033 0.00022 0.00086 -0.00002 180 4XZ 0.00022 0.00030 0.00035 0.00013 -0.00017 181 4YZ -0.00033 -0.00037 -0.00050 0.00043 0.00022 182 20 H 1S 0.00041 0.00062 0.00062 -0.00163 -0.00099 183 2S 0.00069 0.00192 0.00129 -0.00447 -0.00163 184 21 H 1S 0.00012 -0.00270 0.00114 0.00334 0.00066 185 2S 0.00029 -0.00535 0.00215 0.00632 0.00077 186 22 H 1S -0.00032 0.00084 0.00083 0.00053 0.00055 187 2S -0.00062 0.00182 0.00166 0.00080 0.00136 188 23 H 1S -0.00002 -0.00225 -0.00047 -0.00043 -0.00013 189 2S -0.00056 -0.00329 -0.00092 -0.00033 -0.00060 76 77 78 79 80 76 6 H 1S 0.22177 77 2S 0.17846 0.17058 78 7 C 1S 0.01071 0.01181 2.05238 79 2S -0.02412 -0.02268 -0.05884 0.32791 80 2PX 0.00428 0.00562 -0.01374 0.02727 0.33701 81 2PY 0.03225 0.05883 0.00319 -0.00507 0.03179 82 2PZ 0.01731 0.03159 0.00833 -0.00991 0.03425 83 3S -0.05426 -0.04568 -0.19261 0.28714 0.05949 84 3PX -0.00183 0.00337 -0.02077 0.04056 0.10514 85 3PY 0.01714 0.02142 0.01430 -0.01576 0.02828 86 3PZ 0.00249 0.00777 -0.00174 -0.01128 0.01596 87 4XX 0.00233 0.00393 -0.01375 -0.00686 -0.01271 88 4YY 0.00118 -0.00273 -0.01450 -0.00637 0.00266 89 4ZZ 0.00033 0.00151 -0.01634 -0.00178 0.00436 90 4XY 0.00023 0.00118 -0.00068 0.00119 0.00945 91 4XZ -0.00034 -0.00077 0.00015 -0.00068 0.01719 92 4YZ 0.00747 0.00679 0.00199 -0.00403 -0.00085 93 8 H 1S -0.02178 -0.02067 -0.05762 0.11326 0.01071 94 2S -0.02067 -0.01830 -0.01098 0.02555 -0.01144 95 9 H 1S -0.00661 -0.01461 0.00759 -0.01768 -0.02608 96 2S -0.02014 -0.02958 0.01082 -0.02156 -0.03836 97 10 H 1S -0.01465 -0.01550 -0.00681 0.01375 0.00413 98 2S -0.01717 -0.01673 -0.00966 0.01975 0.01159 99 11 C 1S -0.00116 -0.00228 -0.00404 0.00789 0.00774 100 2S 0.00282 0.00543 0.00640 -0.01540 -0.02111 101 2PX -0.00386 -0.00532 -0.01480 0.03497 0.02716 102 2PY 0.00157 0.00839 0.00214 -0.00609 -0.00203 103 2PZ 0.00448 0.00951 -0.00331 0.00519 0.00395 104 3S 0.01260 0.01785 0.01910 -0.03643 -0.03239 105 3PX -0.00352 -0.00445 -0.01468 0.02744 0.01862 106 3PY 0.00204 0.00695 0.00435 -0.00839 -0.01555 107 3PZ 0.00335 0.00441 -0.00348 0.00265 -0.00878 108 4XX 0.00117 0.00189 -0.00197 0.00397 0.00847 109 4YY -0.00057 -0.00072 0.00019 -0.00072 -0.00296 110 4ZZ -0.00026 -0.00075 0.00035 -0.00120 -0.00395 111 4XY -0.00030 0.00005 -0.00048 0.00118 0.00091 112 4XZ 0.00019 0.00049 -0.00108 0.00272 0.00312 113 4YZ -0.00012 0.00036 -0.00008 0.00021 -0.00053 114 12 H 1S -0.00254 -0.00532 0.00584 -0.01210 -0.01738 115 2S -0.00453 -0.01149 0.00243 -0.00763 -0.01935 116 13 H 1S 0.00172 0.00722 -0.00926 0.01998 0.02346 117 2S -0.00052 0.00480 -0.01161 0.02856 0.05011 118 14 C 1S 0.00416 0.00046 -0.00201 0.00390 0.00729 119 2S -0.00962 -0.00469 0.00397 -0.00723 -0.01333 120 2PX 0.01323 0.00563 -0.00509 0.00906 0.01771 121 2PY 0.00375 -0.00590 0.00309 -0.00551 -0.01210 122 2PZ 0.00763 -0.00817 0.00355 -0.00458 -0.00922 123 3S -0.01062 0.00470 0.00640 -0.01287 -0.04811 124 3PX -0.00064 -0.00791 -0.00107 0.00281 0.01537 125 3PY 0.00583 -0.00164 0.00178 -0.00199 -0.00985 126 3PZ 0.01638 0.01098 0.00186 -0.00115 -0.00349 127 4XX -0.00073 -0.00236 0.00011 -0.00032 0.00049 128 4YY -0.00004 -0.00012 -0.00002 0.00006 -0.00077 129 4ZZ 0.00114 0.00273 -0.00038 0.00094 0.00083 130 4XY -0.00050 -0.00045 -0.00019 0.00070 0.00041 131 4XZ 0.00063 -0.00063 -0.00015 0.00009 0.00071 132 4YZ -0.00027 0.00044 -0.00001 -0.00002 0.00050 133 15 H 1S -0.00275 0.01325 -0.00192 0.00302 0.00587 134 2S 0.01545 0.03044 -0.00378 0.00786 0.01396 135 16 H 1S 0.00395 -0.00416 0.00060 -0.00170 0.00207 136 2S 0.00209 -0.01148 0.00039 -0.00216 0.00629 137 17 O 1S 0.01237 0.01228 -0.00086 0.00427 -0.00794 138 2S -0.02763 -0.02605 0.00404 -0.01108 0.02068 139 2PX -0.00182 0.00227 0.00421 -0.01012 -0.00846 140 2PY 0.00815 0.00420 0.02079 -0.04522 0.03000 141 2PZ 0.06447 0.12104 -0.00235 0.00475 0.00612 142 3S -0.05814 -0.05156 -0.00529 -0.00583 0.04098 143 3PX 0.01003 0.01843 0.00281 -0.00863 -0.00392 144 3PY 0.00299 -0.00263 0.01434 -0.03401 0.02142 145 3PZ 0.05334 0.09047 -0.00244 0.00379 0.00474 146 4XX 0.00179 0.00008 0.00019 0.00012 -0.00090 147 4YY -0.00028 0.00008 0.00136 -0.00163 0.00103 148 4ZZ 0.00493 0.00490 0.00052 -0.00017 0.00045 149 4XY -0.00174 -0.00210 -0.00064 0.00124 -0.00114 150 4XZ -0.00468 -0.00219 -0.00006 -0.00005 0.00023 151 4YZ 0.00251 0.00475 0.00042 -0.00118 0.00152 152 18 O 1S -0.00242 -0.00224 0.00392 -0.00629 0.03179 153 2S 0.00608 0.00633 -0.00721 0.00841 -0.07342 154 2PX 0.01364 0.02545 -0.05967 0.12129 -0.28295 155 2PY -0.01135 -0.03143 0.02288 -0.04311 0.09510 156 2PZ -0.00116 0.00397 0.01916 -0.04350 0.10397 157 3S 0.01777 0.01370 0.01798 -0.02268 -0.05500 158 3PX 0.00913 0.01549 -0.02730 0.06065 -0.16237 159 3PY -0.01017 -0.02430 0.01740 -0.03414 0.07311 160 3PZ 0.00038 0.00376 0.00772 -0.01948 0.04212 161 4XX 0.00034 0.00095 -0.00608 0.00975 -0.00278 162 4YY 0.00018 0.00121 -0.00065 -0.00033 -0.00396 163 4ZZ -0.00092 -0.00159 0.00062 -0.00270 0.00294 164 4XY 0.00111 0.00060 0.00446 -0.00842 0.01358 165 4XZ 0.00126 0.00169 0.00314 -0.00487 0.00354 166 4YZ -0.00061 -0.00109 -0.00130 0.00259 -0.00455 167 19 C 1S -0.00566 -0.00681 -0.00296 0.00560 -0.00840 168 2S 0.01514 0.01841 0.00524 -0.01440 0.02015 169 2PX 0.01460 0.02327 0.01170 -0.02943 0.03371 170 2PY -0.02686 -0.03082 0.00161 -0.00538 0.04429 171 2PZ -0.01265 -0.02862 -0.00709 0.01631 -0.01960 172 3S 0.02386 0.02140 0.00920 -0.00949 0.03413 173 3PX 0.01372 0.02074 0.01072 -0.01857 0.01346 174 3PY -0.02386 -0.02575 0.00140 -0.00364 0.03774 175 3PZ -0.00101 -0.00340 -0.00555 0.01094 -0.01675 176 4XX -0.00048 0.00104 -0.00206 0.00455 -0.01083 177 4YY 0.00131 0.00268 0.00182 -0.00419 0.01057 178 4ZZ -0.00250 -0.00530 -0.00054 0.00100 -0.00263 179 4XY -0.00071 -0.00153 -0.00085 0.00158 -0.00439 180 4XZ 0.00095 0.00088 -0.00015 -0.00004 0.00281 181 4YZ -0.00172 -0.00268 -0.00003 -0.00005 -0.00073 182 20 H 1S 0.00153 0.00502 -0.00636 0.01491 -0.02999 183 2S 0.00384 0.01380 -0.00581 0.01407 -0.04536 184 21 H 1S -0.00918 -0.02198 -0.00121 0.00256 -0.00538 185 2S -0.02120 -0.03701 0.00074 -0.00236 -0.00409 186 22 H 1S 0.00356 0.00898 -0.00266 0.00913 0.01674 187 2S 0.00980 0.01946 -0.00384 0.01407 0.02716 188 23 H 1S -0.00846 -0.02087 -0.00034 -0.00055 0.00035 189 2S -0.01633 -0.03090 0.00065 -0.00454 -0.00649 81 82 83 84 85 81 2PY 0.41023 82 2PZ -0.02194 0.41201 83 3S -0.03748 -0.01649 0.33546 84 3PX 0.01735 0.00759 0.05035 0.05702 85 3PY 0.16455 -0.00492 -0.04229 0.00672 0.08169 86 3PZ -0.00820 0.15165 -0.00025 0.00459 -0.00108 87 4XX 0.00912 0.01693 -0.01004 -0.00539 0.00236 88 4YY -0.01865 -0.00129 -0.00405 -0.00078 -0.00484 89 4ZZ 0.01210 -0.01762 0.00158 0.00338 0.00377 90 4XY -0.00039 -0.00097 0.00398 0.00291 -0.00083 91 4XZ -0.00087 0.00316 0.00132 0.00108 0.00053 92 4YZ -0.00218 0.01343 -0.00560 -0.00060 -0.00034 93 8 H 1S 0.10862 -0.25167 0.10683 0.02410 0.03462 94 2S 0.09536 -0.22183 0.02572 0.01259 0.03137 95 9 H 1S -0.02498 -0.01022 -0.04052 -0.02331 -0.00183 96 2S -0.05954 -0.02249 -0.04236 -0.02497 -0.01147 97 10 H 1S -0.03428 0.00224 0.04639 0.00167 -0.03071 98 2S -0.06708 0.01322 0.05582 0.00255 -0.04596 99 11 C 1S 0.00357 0.00121 0.01382 0.00453 0.00197 100 2S -0.00684 -0.00079 -0.02488 -0.00302 -0.00622 101 2PX 0.01678 0.01965 0.06265 -0.00046 0.02372 102 2PY -0.00384 0.00375 -0.00297 0.00644 -0.00020 103 2PZ 0.00779 -0.01315 0.04179 -0.00015 0.01076 104 3S -0.02207 -0.01178 -0.03691 0.00073 -0.01569 105 3PX 0.01142 0.02600 0.03699 -0.00344 0.01088 106 3PY -0.00591 0.00275 -0.01465 -0.00144 0.00009 107 3PZ 0.01280 -0.01970 0.01934 0.00275 0.00853 108 4XX 0.00300 0.00481 0.00546 0.00282 0.00152 109 4YY -0.00079 -0.00115 -0.00158 -0.00155 -0.00008 110 4ZZ -0.00095 -0.00194 -0.00187 -0.00103 -0.00094 111 4XY 0.00056 0.00089 0.00194 -0.00006 0.00083 112 4XZ 0.00129 0.00101 0.00383 0.00115 0.00151 113 4YZ -0.00099 -0.00114 0.00237 -0.00022 -0.00001 114 12 H 1S -0.00725 0.00051 -0.03669 -0.00226 -0.00878 115 2S 0.00269 -0.01779 -0.02622 -0.00199 -0.00402 116 13 H 1S 0.01361 0.01459 0.04394 0.00545 0.01661 117 2S 0.01963 0.02377 0.05305 0.01324 0.02068 118 14 C 1S -0.00199 0.00417 0.00650 0.00473 -0.00015 119 2S 0.00525 -0.00737 -0.01532 -0.01212 0.00220 120 2PX -0.01241 0.00815 0.03117 0.01527 -0.01316 121 2PY -0.00171 -0.00751 -0.01696 -0.00555 0.00104 122 2PZ 0.00306 -0.00736 -0.03990 -0.00786 0.00018 123 3S -0.00273 -0.03183 -0.02409 -0.02163 -0.00464 124 3PX -0.00378 0.00654 0.01008 0.00772 -0.00211 125 3PY 0.00450 -0.00085 -0.01165 -0.00347 0.00605 126 3PZ 0.00887 -0.00366 -0.01614 -0.00294 0.00261 127 4XX 0.00131 -0.00080 -0.00180 0.00002 0.00096 128 4YY -0.00139 0.00014 0.00041 -0.00030 -0.00120 129 4ZZ 0.00047 0.00092 0.00238 0.00084 0.00047 130 4XY 0.00073 0.00040 0.00173 -0.00045 0.00063 131 4XZ -0.00075 -0.00027 0.00082 0.00033 -0.00080 132 4YZ 0.00145 0.00021 0.00178 0.00023 0.00114 133 15 H 1S 0.00290 0.00586 0.02596 0.00403 0.00246 134 2S 0.01052 0.01261 0.03024 0.01037 0.00750 135 16 H 1S -0.00298 -0.00187 -0.00532 0.00222 -0.00638 136 2S -0.00335 0.00182 -0.00528 0.00592 -0.00566 137 17 O 1S -0.00019 0.00445 -0.02110 -0.00356 0.00755 138 2S 0.01192 -0.00755 0.04309 0.00619 -0.01138 139 2PX 0.04908 0.00162 -0.01339 -0.01391 0.03382 140 2PY 0.07065 -0.01044 -0.12773 -0.01815 0.08873 141 2PZ -0.02811 -0.00637 0.01997 0.01014 -0.01797 142 3S -0.03020 -0.03653 0.07949 0.02263 -0.04112 143 3PX 0.03450 -0.00302 -0.00957 -0.01161 0.02265 144 3PY 0.05794 -0.00832 -0.08763 -0.01031 0.06421 145 3PZ -0.02396 -0.00816 0.01415 0.00818 -0.01546 146 4XX 0.00318 0.00130 0.00027 -0.00040 0.00195 147 4YY 0.00367 0.00096 -0.00659 -0.00064 0.00436 148 4ZZ 0.00323 0.00133 -0.00163 -0.00029 0.00107 149 4XY -0.00627 0.00046 -0.00026 -0.00140 -0.00089 150 4XZ 0.00031 -0.00109 0.00027 0.00062 -0.00016 151 4YZ 0.00322 -0.00005 -0.00062 0.00078 0.00133 152 18 O 1S -0.00582 -0.01559 0.04038 -0.00242 -0.00770 153 2S 0.02082 0.03598 -0.10125 0.01027 0.01670 154 2PX 0.09820 0.12241 0.08930 -0.04528 0.02005 155 2PY -0.00867 -0.03516 -0.08210 0.00657 0.05227 156 2PZ -0.02706 -0.03306 0.00251 0.12209 -0.01203 157 3S -0.02712 0.03735 -0.15044 0.02122 0.00629 158 3PX 0.05929 0.05763 0.04383 -0.01535 0.01113 159 3PY -0.02019 -0.03157 -0.05909 0.00783 0.02936 160 3PZ -0.01652 -0.03382 0.00882 0.07570 -0.00836 161 4XX 0.00766 0.00613 0.00855 0.00059 0.00275 162 4YY -0.00035 0.00140 0.00252 -0.00130 -0.00243 163 4ZZ 0.00310 -0.00809 -0.00023 -0.00041 0.00140 164 4XY 0.00522 -0.00633 -0.00806 0.00221 0.00391 165 4XZ -0.00158 0.00651 -0.00276 0.00141 -0.00046 166 4YZ -0.00297 0.00025 0.00115 -0.00501 -0.00110 167 19 C 1S -0.01118 0.00412 0.00680 -0.00495 -0.00847 168 2S 0.03426 -0.00935 -0.00937 0.00754 0.01992 169 2PX 0.02050 -0.01863 -0.04968 0.01911 0.00629 170 2PY -0.02471 -0.02959 0.02064 0.04204 -0.03222 171 2PZ -0.02027 0.00271 0.02954 -0.02151 -0.00463 172 3S 0.05247 -0.01717 0.00274 0.00550 0.02806 173 3PX 0.01791 -0.01739 -0.02439 0.00767 0.00489 174 3PY 0.00063 -0.02771 0.00440 0.01848 0.00096 175 3PZ -0.01631 0.00115 0.01786 -0.00115 -0.00552 176 4XX 0.00048 0.00564 0.00452 -0.00176 -0.00001 177 4YY -0.00482 -0.00446 -0.00389 0.00625 -0.00252 178 4ZZ 0.00154 0.00093 -0.00034 -0.00522 0.00118 179 4XY -0.00171 0.00169 0.00200 0.00312 -0.00341 180 4XZ 0.00030 -0.00120 0.00217 0.00103 0.00016 181 4YZ 0.00277 -0.00035 0.00011 -0.00016 0.00292 182 20 H 1S 0.00568 0.01331 0.02611 -0.00576 0.00389 183 2S -0.00497 0.01083 0.02234 -0.00304 -0.00417 184 21 H 1S 0.00330 0.00129 0.00528 -0.02013 0.00620 185 2S -0.00569 0.00375 -0.00879 -0.03010 0.00048 186 22 H 1S 0.00632 0.01336 0.00905 0.02052 0.00884 187 2S 0.01238 0.02999 0.01223 0.02636 0.01177 188 23 H 1S -0.00023 0.00012 0.00693 -0.00088 -0.00280 189 2S 0.00180 -0.00730 0.00183 -0.00668 -0.00222 86 87 88 89 90 86 3PZ 0.06335 87 4XX 0.00399 0.00341 88 4YY 0.00016 -0.00091 0.00183 89 4ZZ -0.00503 -0.00139 -0.00036 0.00220 90 4XY 0.00029 -0.00048 -0.00003 0.00031 0.00133 91 4XZ 0.00059 -0.00011 0.00025 -0.00036 0.00048 92 4YZ 0.00445 0.00047 0.00030 -0.00056 -0.00019 93 8 H 1S -0.08960 -0.01286 -0.00580 0.01563 0.00184 94 2S -0.07219 -0.01191 -0.00432 0.01631 0.00106 95 9 H 1S -0.00797 -0.00131 0.00663 -0.00195 0.00461 96 2S -0.01300 -0.00328 0.00828 -0.00277 0.00183 97 10 H 1S -0.00249 -0.00078 0.00036 -0.00056 0.00162 98 2S 0.00024 -0.00069 0.00120 -0.00209 0.00149 99 11 C 1S -0.00091 -0.00207 0.00038 0.00052 0.00032 100 2S -0.00358 0.00420 -0.00133 -0.00168 -0.00069 101 2PX 0.02091 -0.01158 0.00288 0.00427 0.00151 102 2PY 0.01373 0.00253 -0.00104 -0.00096 -0.00011 103 2PZ -0.00201 0.00207 -0.00081 -0.00047 -0.00011 104 3S -0.00439 0.00216 -0.00080 0.00007 -0.00211 105 3PX 0.01374 -0.00377 0.00059 0.00088 0.00128 106 3PY 0.00616 0.00140 -0.00012 -0.00072 -0.00073 107 3PZ -0.00379 -0.00020 -0.00058 0.00130 -0.00053 108 4XX 0.00205 0.00014 -0.00023 -0.00012 0.00025 109 4YY -0.00080 -0.00014 0.00023 0.00000 0.00006 110 4ZZ -0.00017 -0.00015 -0.00001 0.00025 -0.00014 111 4XY 0.00075 -0.00031 -0.00007 0.00017 -0.00007 112 4XZ 0.00080 -0.00041 0.00009 0.00002 0.00014 113 4YZ -0.00010 -0.00002 0.00010 -0.00003 0.00004 114 12 H 1S 0.00105 -0.00006 -0.00027 0.00051 -0.00067 115 2S -0.00337 -0.00224 -0.00020 0.00267 -0.00082 116 13 H 1S 0.01478 -0.00323 0.00012 0.00105 0.00087 117 2S 0.01654 -0.00345 0.00024 0.00050 0.00151 118 14 C 1S 0.00338 -0.00012 -0.00002 -0.00031 0.00008 119 2S -0.00393 0.00009 0.00014 0.00070 0.00014 120 2PX 0.00748 -0.00020 0.00074 -0.00081 -0.00023 121 2PY -0.01591 -0.00090 0.00145 -0.00036 -0.00040 122 2PZ -0.01180 -0.00090 0.00016 0.00098 -0.00020 123 3S -0.01306 -0.00074 0.00038 0.00199 0.00056 124 3PX 0.00414 0.00004 0.00080 -0.00099 -0.00033 125 3PY -0.00708 -0.00050 0.00129 -0.00052 -0.00004 126 3PZ -0.00477 -0.00014 -0.00025 0.00062 0.00046 127 4XX -0.00003 -0.00009 0.00004 0.00008 -0.00019 128 4YY -0.00040 0.00005 -0.00002 -0.00006 0.00005 129 4ZZ 0.00088 0.00003 -0.00003 -0.00002 0.00012 130 4XY 0.00037 -0.00032 0.00007 0.00014 0.00012 131 4XZ 0.00025 -0.00003 0.00005 -0.00001 -0.00007 132 4YZ 0.00056 0.00015 -0.00008 -0.00005 -0.00004 133 15 H 1S 0.00997 0.00111 -0.00053 -0.00043 0.00046 134 2S 0.01119 0.00151 -0.00081 -0.00075 0.00081 135 16 H 1S 0.00118 0.00029 0.00013 0.00011 -0.00062 136 2S 0.00208 0.00084 0.00011 -0.00049 -0.00134 137 17 O 1S -0.00126 0.00011 -0.00090 -0.00047 0.00008 138 2S 0.00474 -0.00021 0.00121 0.00114 -0.00019 139 2PX 0.01818 -0.00103 0.00190 0.00148 0.00722 140 2PY 0.00848 -0.00251 0.00264 0.00080 0.00356 141 2PZ 0.00669 -0.00037 -0.00129 0.00198 -0.00151 142 3S -0.00779 -0.00363 0.00276 0.00300 -0.00172 143 3PX 0.01004 -0.00012 0.00057 0.00101 0.00443 144 3PY 0.00558 -0.00183 0.00185 0.00098 0.00199 145 3PZ 0.00302 -0.00075 -0.00039 0.00166 -0.00030 146 4XX 0.00149 -0.00011 0.00018 0.00001 -0.00012 147 4YY 0.00079 0.00008 -0.00010 -0.00001 0.00047 148 4ZZ -0.00043 0.00027 -0.00024 -0.00003 -0.00014 149 4XY 0.00096 -0.00031 0.00053 -0.00025 0.00033 150 4XZ -0.00018 -0.00003 -0.00020 0.00015 0.00003 151 4YZ 0.00045 0.00006 -0.00020 0.00023 -0.00005 152 18 O 1S 0.00881 -0.00624 0.00128 0.00241 0.00478 153 2S -0.02008 0.01522 -0.00293 -0.00501 -0.01075 154 2PX 0.05826 0.00850 -0.00989 -0.00110 -0.01091 155 2PY -0.01400 -0.01495 0.01449 0.00079 -0.01570 156 2PZ 0.02283 -0.02835 0.00500 0.02245 0.00538 157 3S -0.02895 0.01526 0.00158 -0.00762 -0.01618 158 3PX 0.03105 0.00306 -0.00595 0.00168 -0.00543 159 3PY -0.01151 -0.01130 0.01024 0.00127 -0.00933 160 3PZ 0.01214 -0.01964 0.00336 0.01561 0.00204 161 4XX 0.00271 0.00001 -0.00043 0.00007 -0.00031 162 4YY 0.00105 0.00080 -0.00067 -0.00010 0.00115 163 4ZZ -0.00238 -0.00064 0.00009 0.00056 0.00006 164 4XY -0.00275 -0.00036 0.00026 0.00037 0.00017 165 4XZ 0.00347 -0.00032 0.00019 0.00010 0.00020 166 4YZ -0.00106 0.00080 0.00006 -0.00092 -0.00021 167 19 C 1S 0.00161 0.00015 0.00102 -0.00123 -0.00207 168 2S 0.00100 0.00015 -0.00288 0.00268 0.00486 169 2PX -0.01107 0.00383 -0.00385 0.00296 0.00584 170 2PY -0.01359 -0.00226 -0.00185 0.00502 0.00874 171 2PZ -0.00631 -0.00141 0.00290 -0.00252 -0.00543 172 3S -0.00048 -0.00206 -0.00266 0.00329 0.00444 173 3PX -0.00564 0.00000 -0.00195 0.00289 0.00246 174 3PY -0.00753 -0.00453 0.00081 0.00343 0.00303 175 3PZ 0.00113 -0.00186 0.00147 0.00017 -0.00187 176 4XX 0.00415 -0.00018 -0.00009 0.00005 0.00001 177 4YY -0.00214 -0.00054 0.00025 0.00058 -0.00005 178 4ZZ -0.00155 0.00092 -0.00007 -0.00088 -0.00018 179 4XY 0.00002 0.00018 -0.00044 0.00033 0.00022 180 4XZ 0.00001 -0.00067 0.00022 0.00030 -0.00035 181 4YZ 0.00133 -0.00091 0.00033 0.00037 -0.00050 182 20 H 1S 0.01456 -0.00273 0.00041 0.00062 -0.00062 183 2S 0.01565 -0.00377 0.00069 0.00192 -0.00129 184 21 H 1S -0.00717 0.00217 0.00012 -0.00270 -0.00114 185 2S -0.01293 0.00509 0.00029 -0.00535 -0.00215 186 22 H 1S -0.00150 0.00189 -0.00002 -0.00225 0.00047 187 2S 0.00445 0.00300 -0.00056 -0.00329 0.00092 188 23 H 1S 0.00380 -0.00005 -0.00032 0.00084 -0.00083 189 2S 0.00231 -0.00052 -0.00062 0.00182 -0.00166 91 92 93 94 95 91 4XZ 0.00187 92 4YZ -0.00006 0.00102 93 8 H 1S -0.00318 -0.01056 0.22177 94 2S -0.00491 -0.00888 0.17845 0.17058 95 9 H 1S 0.00011 0.00389 -0.01465 -0.01550 0.21796 96 2S -0.00124 0.00297 -0.01717 -0.01673 0.17369 97 10 H 1S 0.00046 0.00116 -0.00661 -0.01461 0.00057 98 2S 0.00153 0.00162 -0.02014 -0.02958 -0.00174 99 11 C 1S 0.00077 -0.00019 0.00416 0.00046 0.00869 100 2S -0.00155 0.00021 -0.00962 -0.00469 -0.01779 101 2PX 0.00270 0.00067 0.01323 0.00563 0.01916 102 2PY -0.00046 -0.00093 -0.00375 0.00590 -0.02584 103 2PZ 0.00054 -0.00088 0.00763 -0.00817 -0.01202 104 3S -0.00432 0.00119 -0.01062 0.00470 -0.05336 105 3PX 0.00295 0.00039 -0.00064 -0.00791 0.01809 106 3PY -0.00129 -0.00004 -0.00583 0.00164 -0.00520 107 3PZ -0.00186 -0.00065 0.01638 0.01098 -0.00984 108 4XX 0.00050 0.00002 -0.00073 -0.00236 -0.00208 109 4YY -0.00017 0.00010 -0.00004 -0.00012 0.00621 110 4ZZ -0.00021 -0.00007 0.00114 0.00273 -0.00137 111 4XY 0.00009 -0.00006 0.00050 0.00045 -0.00485 112 4XZ 0.00010 0.00000 0.00063 -0.00063 -0.00014 113 4YZ -0.00001 0.00003 0.00027 -0.00044 0.00258 114 12 H 1S -0.00131 0.00007 -0.00275 0.01325 -0.01089 115 2S -0.00182 -0.00076 0.01545 0.03044 -0.00988 116 13 H 1S 0.00174 -0.00004 0.00395 -0.00416 -0.01352 117 2S 0.00339 -0.00012 0.00209 -0.01148 -0.01336 118 14 C 1S 0.00045 -0.00014 -0.00116 -0.00228 -0.00740 119 2S -0.00064 0.00016 0.00282 0.00543 0.01396 120 2PX 0.00086 -0.00053 -0.00386 -0.00532 -0.00435 121 2PY -0.00087 0.00107 -0.00157 -0.00839 0.03465 122 2PZ -0.00022 -0.00009 0.00448 0.00951 0.00166 123 3S -0.00289 0.00050 0.01260 0.01785 0.05192 124 3PX 0.00092 -0.00066 -0.00352 -0.00445 -0.00357 125 3PY -0.00083 0.00090 -0.00204 -0.00695 0.03527 126 3PZ -0.00019 0.00027 0.00335 0.00441 0.00049 127 4XX 0.00000 -0.00021 0.00117 0.00189 -0.00033 128 4YY -0.00001 0.00007 -0.00057 -0.00072 -0.00010 129 4ZZ 0.00002 0.00008 -0.00026 -0.00075 -0.00064 130 4XY 0.00007 0.00009 0.00030 -0.00005 0.00157 131 4XZ 0.00003 -0.00006 0.00019 0.00049 -0.00025 132 4YZ 0.00002 -0.00006 0.00012 -0.00036 -0.00094 133 15 H 1S 0.00014 0.00010 -0.00254 -0.00532 -0.00620 134 2S 0.00027 0.00061 -0.00453 -0.01149 -0.01338 135 16 H 1S 0.00007 -0.00086 0.00172 0.00722 -0.00607 136 2S 0.00018 -0.00114 -0.00052 0.00480 -0.01181 137 17 O 1S -0.00013 0.00018 -0.00242 -0.00224 0.00017 138 2S 0.00046 -0.00032 0.00608 0.00633 -0.00189 139 2PX 0.00075 -0.00304 0.01364 0.02546 -0.00876 140 2PY 0.00067 -0.00127 0.01135 0.03143 -0.01093 141 2PZ -0.00274 0.00147 -0.00116 0.00397 0.00496 142 3S 0.00045 -0.00042 0.01778 0.01370 0.00059 143 3PX 0.00098 -0.00165 0.00913 0.01549 -0.00675 144 3PY 0.00030 -0.00086 0.01017 0.02430 -0.01021 145 3PZ -0.00181 0.00137 0.00038 0.00376 0.00437 146 4XX -0.00004 -0.00006 0.00034 0.00095 -0.00061 147 4YY -0.00006 -0.00014 0.00018 0.00121 -0.00047 148 4ZZ 0.00016 0.00024 -0.00092 -0.00159 -0.00050 149 4XY 0.00002 -0.00012 -0.00111 -0.00060 0.00060 150 4XZ -0.00008 -0.00024 0.00126 0.00169 0.00017 151 4YZ -0.00011 0.00001 0.00061 0.00109 -0.00042 152 18 O 1S 0.00368 -0.00184 0.01237 0.01228 0.00233 153 2S -0.00827 0.00408 -0.02763 -0.02605 -0.00486 154 2PX -0.02379 0.00552 -0.00182 0.00227 -0.01522 155 2PY 0.00556 0.00668 -0.00815 -0.00420 -0.00565 156 2PZ -0.01773 0.00233 0.06447 0.12104 -0.00451 157 3S -0.00844 0.00739 -0.05814 -0.05156 -0.00955 158 3PX -0.01608 0.00289 0.01003 0.01843 -0.01271 159 3PY 0.00395 0.00393 -0.00299 0.00263 -0.00342 160 3PZ -0.01391 0.00181 0.05334 0.09047 -0.00095 161 4XX -0.00035 0.00019 0.00179 0.00008 -0.00103 162 4YY -0.00009 -0.00048 -0.00028 0.00008 0.00143 163 4ZZ 0.00030 -0.00030 0.00493 0.00490 0.00017 164 4XY 0.00102 -0.00013 0.00174 0.00210 0.00007 165 4XZ -0.00005 0.00031 -0.00468 -0.00219 0.00006 166 4YZ 0.00069 -0.00006 -0.00251 -0.00475 0.00096 167 19 C 1S -0.00012 0.00083 -0.00566 -0.00681 0.00072 168 2S -0.00022 -0.00195 0.01515 0.01841 -0.00265 169 2PX -0.00235 -0.00274 0.01460 0.02327 0.00018 170 2PY -0.00061 -0.00387 0.02686 0.03082 0.00501 171 2PZ 0.00185 0.00121 -0.01265 -0.02862 0.00263 172 3S 0.00190 -0.00203 0.02386 0.02140 -0.00458 173 3PX -0.00132 -0.00102 0.01372 0.02074 -0.00116 174 3PY 0.00056 -0.00185 0.02386 0.02575 -0.00052 175 3PZ -0.00208 0.00087 -0.00101 -0.00340 0.00104 176 4XX -0.00090 0.00014 -0.00048 0.00104 -0.00057 177 4YY -0.00013 0.00011 0.00131 0.00268 0.00037 178 4ZZ 0.00091 -0.00017 -0.00250 -0.00530 0.00024 179 4XY -0.00086 -0.00002 0.00071 0.00153 0.00014 180 4XZ 0.00013 0.00017 0.00095 0.00088 -0.00031 181 4YZ -0.00043 0.00022 0.00172 0.00268 -0.00060 182 20 H 1S -0.00163 0.00099 0.00153 0.00502 -0.00267 183 2S -0.00447 0.00163 0.00384 0.01380 -0.00242 184 21 H 1S 0.00334 -0.00066 -0.00918 -0.02197 0.00137 185 2S 0.00632 -0.00077 -0.02120 -0.03701 0.00278 186 22 H 1S -0.00043 0.00013 -0.00846 -0.02087 -0.02040 187 2S -0.00033 0.00060 -0.01633 -0.03090 -0.02383 188 23 H 1S 0.00053 -0.00055 0.00356 0.00898 -0.00996 189 2S 0.00080 -0.00136 0.00980 0.01946 -0.01776 96 97 98 99 100 96 2S 0.16020 97 10 H 1S -0.00174 0.21796 98 2S 0.00050 0.17369 0.16020 99 11 C 1S 0.00882 -0.00740 -0.00879 2.05162 100 2S -0.01732 0.01396 0.01752 -0.05387 0.30577 101 2PX 0.03924 -0.00434 -0.01934 -0.00226 0.00445 102 2PY -0.05010 -0.03465 -0.05644 -0.00214 0.00106 103 2PZ -0.02172 0.00165 0.00949 0.00053 0.00085 104 3S -0.04330 0.05192 0.05267 -0.19026 0.28969 105 3PX 0.02310 -0.00357 -0.00913 0.00418 -0.00054 106 3PY -0.01328 -0.03527 -0.04399 0.00050 0.00392 107 3PZ -0.01244 0.00049 0.00223 0.00047 -0.00235 108 4XX -0.00391 -0.00033 -0.00035 -0.01665 -0.00262 109 4YY 0.00669 -0.00010 0.00041 -0.01546 -0.00526 110 4ZZ -0.00148 -0.00064 -0.00177 -0.01753 -0.00064 111 4XY -0.00269 -0.00157 -0.00217 -0.00153 0.00317 112 4XZ 0.00126 -0.00025 -0.00086 -0.00108 0.00274 113 4YZ 0.00158 0.00095 0.00132 0.00072 -0.00137 114 12 H 1S -0.00851 -0.00620 -0.01600 -0.05281 0.10156 115 2S -0.00792 -0.01338 -0.02391 -0.00546 0.01887 116 13 H 1S -0.01064 -0.00607 -0.01495 -0.05405 0.10614 117 2S -0.01061 -0.01181 -0.01961 -0.00822 0.02620 118 14 C 1S -0.00879 0.00869 0.00882 0.01054 -0.02029 119 2S 0.01752 -0.01779 -0.01732 -0.02029 0.03222 120 2PX -0.01934 0.01916 0.03924 0.00361 -0.00748 121 2PY 0.05644 0.02584 0.05010 -0.06219 0.12718 122 2PZ 0.00950 -0.01202 -0.02172 -0.00285 0.00619 123 3S 0.05267 -0.05336 -0.04330 0.00457 0.01357 124 3PX -0.00913 0.01809 0.02310 0.00226 -0.00695 125 3PY 0.04399 0.00520 0.01329 -0.01300 0.03934 126 3PZ 0.00223 -0.00984 -0.01244 -0.00190 0.00436 127 4XX -0.00035 -0.00208 -0.00391 0.00194 -0.00461 128 4YY 0.00041 0.00621 0.00669 -0.00698 0.01202 129 4ZZ -0.00177 -0.00137 -0.00148 0.00232 -0.00546 130 4XY 0.00217 0.00485 0.00269 -0.00026 0.00029 131 4XZ -0.00086 -0.00014 0.00126 0.00002 -0.00011 132 4YZ -0.00132 -0.00258 -0.00158 0.00022 -0.00033 133 15 H 1S -0.01600 -0.01089 -0.00851 0.00894 -0.02199 134 2S -0.02391 -0.00988 -0.00793 0.01078 -0.02343 135 16 H 1S -0.01495 -0.01352 -0.01064 0.00772 -0.01921 136 2S -0.01961 -0.01336 -0.01061 0.00965 -0.02081 137 17 O 1S -0.00120 0.00233 -0.00525 -0.00034 0.00111 138 2S 0.00070 -0.00486 0.01018 0.00064 -0.00247 139 2PX -0.02390 -0.01522 -0.01957 -0.00265 0.00455 140 2PY -0.01366 0.00565 -0.02879 -0.00188 0.00037 141 2PZ -0.00317 -0.00451 -0.00259 -0.00015 -0.00063 142 3S 0.01026 -0.00955 0.01910 0.00284 -0.00839 143 3PX -0.01757 -0.01271 -0.01506 -0.00171 0.00246 144 3PY -0.01216 0.00342 -0.02026 -0.00101 -0.00012 145 3PZ -0.00231 -0.00095 0.00205 -0.00083 0.00108 146 4XX -0.00094 -0.00103 -0.00154 -0.00003 0.00002 147 4YY -0.00092 0.00143 -0.00087 -0.00009 0.00007 148 4ZZ -0.00068 0.00017 0.00012 -0.00006 0.00012 149 4XY 0.00075 -0.00007 -0.00001 -0.00005 0.00008 150 4XZ 0.00010 0.00006 -0.00024 -0.00005 0.00009 151 4YZ -0.00097 -0.00096 -0.00121 0.00004 -0.00012 152 18 O 1S -0.00525 0.00017 -0.00120 0.00138 -0.00286 153 2S 0.01018 -0.00189 0.00070 -0.00355 0.00617 154 2PX -0.01957 -0.00876 -0.02390 -0.01012 0.02370 155 2PY 0.02880 0.01093 0.01366 -0.00155 -0.00570 156 2PZ -0.00258 0.00496 -0.00316 -0.00120 -0.00281 157 3S 0.01910 0.00059 0.01026 -0.00474 0.01662 158 3PX -0.01506 -0.00675 -0.01757 -0.00672 0.01873 159 3PY 0.02026 0.01021 0.01216 -0.00081 -0.00443 160 3PZ 0.00205 0.00437 -0.00231 -0.00165 -0.00086 161 4XX -0.00154 -0.00061 -0.00094 0.00009 -0.00071 162 4YY -0.00087 -0.00047 -0.00092 -0.00018 -0.00030 163 4ZZ 0.00012 -0.00050 -0.00068 -0.00020 -0.00080 164 4XY 0.00001 -0.00060 -0.00075 0.00040 -0.00124 165 4XZ -0.00024 0.00017 0.00010 -0.00003 -0.00004 166 4YZ 0.00121 0.00042 0.00097 0.00002 0.00016 167 19 C 1S 0.00382 0.00072 0.00382 -0.00051 0.00063 168 2S -0.01176 -0.00265 -0.01176 0.00136 -0.00245 169 2PX -0.00855 0.00018 -0.00855 0.00216 -0.00352 170 2PY -0.00272 -0.00501 0.00272 0.00305 -0.00426 171 2PZ 0.01293 0.00263 0.01293 0.00002 -0.00052 172 3S -0.01446 -0.00458 -0.01446 0.00266 -0.00502 173 3PX -0.00538 -0.00116 -0.00538 -0.00115 0.00260 174 3PY -0.00029 0.00053 0.00029 0.00157 -0.00337 175 3PZ 0.00478 0.00104 0.00478 -0.00016 -0.00078 176 4XX -0.00119 -0.00057 -0.00119 -0.00058 0.00124 177 4YY 0.00118 0.00037 0.00118 0.00035 -0.00087 178 4ZZ 0.00062 0.00024 0.00062 0.00018 -0.00021 179 4XY -0.00017 -0.00014 0.00017 -0.00007 0.00046 180 4XZ 0.00012 -0.00031 0.00012 -0.00001 -0.00013 181 4YZ 0.00039 0.00060 -0.00039 -0.00025 0.00009 182 20 H 1S -0.00404 -0.00267 -0.00404 -0.00231 0.00442 183 2S -0.00243 -0.00242 -0.00243 -0.00467 0.00897 184 21 H 1S 0.00430 0.00137 0.00430 0.00087 -0.00115 185 2S 0.00868 0.00278 0.00868 -0.00021 0.00203 186 22 H 1S -0.02086 -0.00996 -0.02070 -0.00265 0.00756 187 2S -0.02463 -0.01776 -0.02685 -0.00323 0.01108 188 23 H 1S -0.02070 -0.02040 -0.02086 -0.00049 0.00033 189 2S -0.02685 -0.02384 -0.02463 0.00042 -0.00294 101 102 103 104 105 101 2PX 0.39274 102 2PY 0.00769 0.38064 103 2PZ 0.01095 -0.00326 0.40359 104 3S -0.04299 -0.00143 0.01765 0.32721 105 3PX 0.19122 0.00183 0.00279 -0.03411 0.09913 106 3PY 0.00380 0.17639 0.00154 0.00115 0.00011 107 3PZ 0.00029 -0.00062 0.17972 0.01056 -0.00421 108 4XX 0.00146 0.00886 0.01483 -0.00135 0.00112 109 4YY -0.00003 -0.01569 0.00043 -0.00454 -0.00014 110 4ZZ 0.00277 0.01029 -0.01731 -0.00041 0.00129 111 4XY 0.01212 0.00121 0.00194 0.00222 0.00604 112 4XZ 0.01576 0.00126 0.00437 0.00133 0.00741 113 4YZ 0.00166 -0.00097 0.01444 -0.00110 0.00064 114 12 H 1S 0.00879 0.09030 -0.25156 0.08660 0.00422 115 2S 0.01040 0.07537 -0.22901 0.00460 0.00517 116 13 H 1S 0.21062 0.09041 0.13870 0.08317 0.10110 117 2S 0.18635 0.07388 0.12013 0.00251 0.09148 118 14 C 1S 0.00361 0.06219 -0.00285 0.00457 0.00226 119 2S -0.00748 -0.12718 0.00619 0.01357 -0.00695 120 2PX 0.01049 -0.00438 -0.00908 -0.00621 -0.00548 121 2PY 0.00438 -0.31564 -0.00255 0.12698 0.00381 122 2PZ -0.00908 0.00253 0.00554 0.01218 -0.00155 123 3S -0.00621 -0.12698 0.01217 -0.00469 -0.00651 124 3PX -0.00548 -0.00381 -0.00155 -0.00651 -0.00732 125 3PY 0.01943 -0.14999 -0.01091 0.02982 0.01118 126 3PZ -0.00125 0.00359 -0.00121 0.00665 0.00071 127 4XX 0.00073 0.00802 -0.00063 -0.00541 0.00057 128 4YY 0.00021 -0.00854 0.00017 0.01357 0.00009 129 4ZZ 0.00119 0.00754 -0.00049 -0.00625 0.00023 130 4XY 0.01072 0.00029 0.00053 -0.00010 0.00559 131 4XZ -0.00079 -0.00050 0.00010 0.00032 -0.00078 132 4YZ 0.00077 0.00025 0.01113 -0.00083 0.00028 133 15 H 1S 0.00349 0.02900 0.02023 -0.03327 -0.00228 134 2S 0.01093 0.05346 0.03340 -0.03207 0.00217 135 16 H 1S -0.01933 0.02839 -0.01278 -0.02354 -0.01520 136 2S -0.02579 0.05021 -0.03035 -0.02443 -0.01604 137 17 O 1S -0.00097 -0.00031 -0.00001 -0.00081 0.00027 138 2S 0.00324 0.00127 -0.00129 0.00248 -0.00064 139 2PX -0.00740 -0.00269 0.00229 0.01723 -0.00598 140 2PY -0.00359 -0.00288 0.00250 0.02036 -0.01342 141 2PZ 0.00129 -0.00248 0.00141 0.00801 -0.00176 142 3S 0.00669 -0.00018 0.00480 -0.00253 0.00025 143 3PX -0.00523 -0.00436 0.00530 0.01011 -0.00347 144 3PY -0.00509 -0.00085 0.00178 0.01439 -0.01092 145 3PZ -0.00028 -0.00284 0.00154 0.01075 -0.00244 146 4XX -0.00004 0.00021 -0.00008 0.00042 -0.00023 147 4YY 0.00020 -0.00007 -0.00058 0.00034 -0.00018 148 4ZZ 0.00045 0.00035 -0.00039 -0.00016 0.00055 149 4XY -0.00025 -0.00004 0.00012 0.00091 -0.00040 150 4XZ 0.00004 -0.00007 0.00011 -0.00015 0.00005 151 4YZ 0.00017 0.00010 0.00003 -0.00006 -0.00001 152 18 O 1S 0.00803 -0.00230 -0.00008 -0.00666 0.00418 153 2S -0.01629 0.00542 0.00289 0.00858 -0.00552 154 2PX -0.04904 0.01266 0.01105 0.05485 -0.03477 155 2PY 0.00129 0.00159 0.00248 0.05049 -0.02313 156 2PZ -0.01060 0.00190 0.01357 0.06750 -0.04152 157 3S -0.05517 0.01222 -0.01042 0.03563 -0.03091 158 3PX -0.04362 0.00808 0.00345 0.04372 -0.03136 159 3PY 0.00469 -0.00083 0.00265 0.03422 -0.01394 160 3PZ -0.00853 0.00093 0.01292 0.05176 -0.03107 161 4XX 0.00250 -0.00025 0.00059 -0.00041 0.00127 162 4YY 0.00082 -0.00022 0.00069 -0.00402 0.00184 163 4ZZ 0.00126 0.00007 0.00106 -0.00075 0.00035 164 4XY 0.00219 -0.00064 -0.00019 -0.00177 0.00109 165 4XZ 0.00038 -0.00011 -0.00010 0.00130 -0.00029 166 4YZ 0.00037 -0.00024 -0.00066 -0.00191 0.00133 167 19 C 1S -0.00143 0.00128 0.00033 0.00441 -0.00195 168 2S 0.00425 -0.00190 -0.00039 -0.01066 0.00371 169 2PX 0.00596 -0.00306 -0.00087 -0.02252 0.00720 170 2PY 0.01099 -0.00262 0.00013 -0.01986 0.01115 171 2PZ -0.00188 0.00155 -0.00366 -0.00499 0.00110 172 3S 0.01119 -0.00896 -0.00436 -0.01702 0.00755 173 3PX -0.00251 -0.00301 0.00509 0.00293 -0.00166 174 3PY 0.00924 -0.00172 -0.00073 -0.00174 0.00256 175 3PZ -0.00440 0.00159 -0.00220 0.00303 -0.00449 176 4XX -0.00223 0.00067 0.00079 0.00438 -0.00203 177 4YY 0.00128 -0.00026 0.00011 0.00007 -0.00003 178 4ZZ 0.00097 -0.00011 -0.00080 -0.00393 0.00212 179 4XY -0.00114 0.00035 0.00021 -0.00012 -0.00035 180 4XZ 0.00015 0.00025 0.00027 0.00141 -0.00049 181 4YZ -0.00091 0.00031 0.00055 0.00333 -0.00212 182 20 H 1S -0.00839 0.00219 0.00339 0.02124 -0.00911 183 2S -0.01793 0.00386 0.00842 0.03727 -0.01743 184 21 H 1S 0.00296 -0.00036 -0.00368 -0.01644 0.00772 185 2S 0.00242 0.00098 0.00024 -0.01638 0.01097 186 22 H 1S -0.01670 0.00567 0.00833 0.01381 -0.01771 187 2S -0.02985 0.01182 0.02430 0.01763 -0.02376 188 23 H 1S -0.00113 -0.00115 0.00014 0.00392 -0.00043 189 2S 0.00675 0.00046 -0.00702 -0.00176 0.00476 106 107 108 109 110 106 3PY 0.08829 107 3PZ 0.00114 0.08414 108 4XX 0.00368 0.00610 0.00126 109 4YY -0.00625 0.00028 -0.00030 0.00125 110 4ZZ 0.00415 -0.00739 -0.00038 -0.00040 0.00143 111 4XY 0.00100 0.00065 0.00010 -0.00020 0.00006 112 4XZ 0.00099 0.00169 0.00029 -0.00002 -0.00021 113 4YZ -0.00050 0.00652 0.00050 0.00013 -0.00063 114 12 H 1S 0.04060 -0.11197 -0.00817 -0.00563 0.01394 115 2S 0.03146 -0.09862 -0.00784 -0.00413 0.01340 116 13 H 1S 0.04433 0.05781 0.00767 -0.00517 -0.00226 117 2S 0.03464 0.04909 0.00767 -0.00369 -0.00259 118 14 C 1S 0.01300 -0.00190 0.00194 -0.00698 0.00232 119 2S -0.03934 0.00435 -0.00461 0.01202 -0.00546 120 2PX -0.01943 -0.00125 0.00074 0.00021 0.00119 121 2PY -0.14999 -0.00360 -0.00802 0.00854 -0.00754 122 2PZ 0.01091 -0.00121 -0.00064 0.00017 -0.00049 123 3S -0.02982 0.00665 -0.00541 0.01357 -0.00625 124 3PX -0.01117 0.00070 0.00057 0.00009 0.00023 125 3PY -0.07061 -0.00566 -0.00427 0.00470 -0.00315 126 3PZ 0.00565 -0.00223 -0.00029 -0.00016 0.00003 127 4XX 0.00427 -0.00029 0.00017 -0.00019 0.00023 128 4YY -0.00470 -0.00016 -0.00019 -0.00004 -0.00017 129 4ZZ 0.00315 0.00003 0.00023 -0.00017 0.00026 130 4XY 0.00001 0.00002 0.00004 -0.00008 0.00006 131 4XZ -0.00068 0.00023 0.00002 0.00009 -0.00003 132 4YZ 0.00016 0.00512 0.00044 0.00002 -0.00047 133 15 H 1S 0.01503 0.01238 0.00155 0.00194 -0.00061 134 2S 0.02064 0.01766 0.00320 -0.00138 0.00013 135 16 H 1S 0.01562 -0.00382 -0.00012 0.00231 0.00077 136 2S 0.02014 -0.01175 0.00015 -0.00085 0.00269 137 17 O 1S 0.00041 0.00099 -0.00007 -0.00001 0.00003 138 2S -0.00141 -0.00299 0.00025 -0.00003 -0.00001 139 2PX -0.00487 0.00035 -0.00016 0.00035 0.00025 140 2PY -0.00969 0.00863 0.00004 -0.00029 -0.00033 141 2PZ 0.00157 -0.00398 0.00014 -0.00029 0.00027 142 3S 0.00022 -0.00050 0.00006 0.00015 -0.00008 143 3PX -0.00385 0.00092 0.00003 0.00027 -0.00009 144 3PY -0.00656 0.00701 -0.00005 -0.00036 -0.00004 145 3PZ 0.00062 -0.00246 0.00007 -0.00012 0.00014 146 4XX 0.00005 0.00022 0.00000 -0.00002 0.00005 147 4YY -0.00067 0.00014 0.00000 -0.00003 0.00002 148 4ZZ 0.00030 -0.00047 0.00007 -0.00005 -0.00003 149 4XY -0.00014 -0.00009 -0.00006 0.00005 0.00000 150 4XZ 0.00004 0.00001 -0.00001 0.00001 0.00000 151 4YZ 0.00003 -0.00006 0.00004 -0.00004 0.00001 152 18 O 1S -0.00412 -0.00090 0.00039 0.00019 0.00002 153 2S 0.00928 0.00350 -0.00067 -0.00018 0.00018 154 2PX 0.01849 0.03032 -0.00362 0.00100 0.00218 155 2PY 0.00310 0.00673 -0.00040 -0.00080 -0.00084 156 2PZ 0.00474 0.04287 -0.00057 0.00021 0.00072 157 3S 0.01503 -0.00248 -0.00156 -0.00095 0.00030 158 3PX 0.01192 0.02063 -0.00261 0.00054 0.00148 159 3PY 0.00086 0.00484 -0.00022 -0.00042 -0.00065 160 3PZ 0.00466 0.03317 -0.00102 0.00044 0.00068 161 4XX 0.00010 0.00083 0.00013 0.00001 -0.00002 162 4YY -0.00055 -0.00020 0.00005 0.00007 0.00002 163 4ZZ -0.00016 0.00057 0.00001 0.00001 0.00001 164 4XY -0.00079 -0.00073 0.00017 -0.00006 -0.00011 165 4XZ 0.00006 0.00015 0.00006 0.00001 -0.00004 166 4YZ -0.00016 -0.00166 -0.00004 0.00003 -0.00002 167 19 C 1S 0.00174 -0.00055 -0.00013 -0.00001 -0.00008 168 2S -0.00450 0.00153 0.00046 -0.00019 0.00018 169 2PX -0.00801 -0.00182 0.00085 -0.00028 -0.00014 170 2PY -0.00185 0.00037 0.00069 0.00036 -0.00001 171 2PZ 0.00019 -0.00543 -0.00078 -0.00014 0.00028 172 3S -0.00930 -0.00024 0.00043 -0.00025 0.00023 173 3PX -0.00166 0.00282 0.00040 0.00020 -0.00058 174 3PY -0.00222 0.00177 0.00023 0.00006 -0.00003 175 3PZ 0.00037 0.00136 -0.00081 -0.00013 0.00070 176 4XX 0.00105 0.00150 -0.00016 0.00009 0.00008 177 4YY -0.00010 0.00019 0.00011 -0.00005 -0.00005 178 4ZZ -0.00056 -0.00179 0.00002 -0.00002 -0.00003 179 4XY 0.00061 0.00099 -0.00006 0.00004 0.00007 180 4XZ 0.00049 0.00036 0.00002 -0.00002 -0.00002 181 4YZ 0.00020 0.00163 -0.00010 0.00000 0.00002 182 20 H 1S 0.00519 0.00660 -0.00057 0.00030 0.00025 183 2S 0.00884 0.01116 -0.00089 0.00059 0.00008 184 21 H 1S -0.00280 -0.00734 -0.00002 -0.00013 -0.00006 185 2S -0.00007 -0.01112 0.00057 0.00010 -0.00102 186 22 H 1S 0.00747 -0.00003 0.00141 0.00008 -0.00170 187 2S 0.01098 0.00756 0.00265 -0.00024 -0.00298 188 23 H 1S -0.00273 0.00103 0.00010 -0.00036 0.00065 189 2S -0.00209 -0.00241 -0.00046 -0.00067 0.00171 111 112 113 114 115 111 4XY 0.00086 112 4XZ 0.00056 0.00088 113 4YZ 0.00003 0.00017 0.00089 114 12 H 1S 0.00071 -0.00148 -0.01029 0.21524 115 2S -0.00005 -0.00262 -0.00953 0.17341 0.16241 116 13 H 1S 0.00898 0.01120 0.00515 -0.02463 -0.05031 117 2S 0.00767 0.00964 0.00511 -0.04646 -0.05212 118 14 C 1S 0.00026 0.00002 -0.00022 0.00894 0.01078 119 2S -0.00029 -0.00011 0.00033 -0.02199 -0.02343 120 2PX -0.01072 -0.00079 -0.00077 0.00349 0.01093 121 2PY 0.00029 0.00050 0.00025 -0.02900 -0.05346 122 2PZ -0.00053 0.00010 -0.01113 0.02023 0.03339 123 3S 0.00010 0.00032 0.00083 -0.03327 -0.03207 124 3PX -0.00559 -0.00078 -0.00028 -0.00228 0.00217 125 3PY 0.00001 0.00068 0.00017 -0.01503 -0.02064 126 3PZ -0.00002 0.00023 -0.00512 0.01238 0.01766 127 4XX -0.00004 0.00002 -0.00044 0.00155 0.00320 128 4YY 0.00008 0.00009 -0.00002 0.00194 -0.00138 129 4ZZ -0.00006 -0.00003 0.00047 -0.00061 0.00013 130 4XY 0.00063 0.00046 0.00013 0.00002 -0.00031 131 4XZ -0.00046 -0.00006 -0.00013 0.00002 0.00046 132 4YZ 0.00013 0.00013 0.00079 -0.00770 -0.00741 133 15 H 1S -0.00002 0.00002 0.00770 -0.02615 -0.02780 134 2S 0.00031 0.00046 0.00741 -0.02780 -0.02799 135 16 H 1S -0.00647 -0.00138 -0.00457 0.01565 0.02851 136 2S -0.00594 -0.00189 -0.00482 0.03049 0.04201 137 17 O 1S -0.00028 -0.00003 -0.00001 0.00024 0.00007 138 2S 0.00068 0.00011 -0.00014 0.00045 0.00080 139 2PX 0.00141 -0.00041 -0.00055 0.00099 0.00197 140 2PY 0.00006 -0.00037 -0.00026 -0.00073 0.00388 141 2PZ 0.00025 0.00031 0.00011 -0.00083 -0.00083 142 3S 0.00191 0.00013 0.00074 -0.00496 -0.00168 143 3PX 0.00129 -0.00025 -0.00011 -0.00260 -0.00191 144 3PY 0.00009 -0.00047 -0.00020 0.00012 0.00458 145 3PZ 0.00016 0.00020 0.00005 -0.00067 -0.00136 146 4XX -0.00006 -0.00002 -0.00004 0.00024 0.00049 147 4YY -0.00002 0.00000 -0.00007 0.00044 0.00070 148 4ZZ -0.00002 0.00005 -0.00006 0.00024 -0.00021 149 4XY 0.00006 -0.00002 0.00001 -0.00004 -0.00012 150 4XZ -0.00002 0.00001 0.00001 -0.00004 -0.00002 151 4YZ 0.00002 0.00002 -0.00002 0.00004 0.00021 152 18 O 1S 0.00027 0.00029 -0.00006 -0.00134 0.00092 153 2S -0.00052 -0.00057 0.00025 0.00148 -0.00297 154 2PX -0.00127 -0.00288 0.00027 0.00818 0.01341 155 2PY 0.00000 -0.00018 0.00059 -0.00157 -0.00309 156 2PZ -0.00065 -0.00067 0.00103 -0.00317 0.01847 157 3S -0.00170 -0.00187 -0.00032 0.01341 0.00221 158 3PX -0.00115 -0.00220 -0.00010 0.00884 0.01279 159 3PY 0.00008 0.00003 0.00048 -0.00220 -0.00301 160 3PZ -0.00052 -0.00064 0.00096 -0.00330 0.01266 161 4XX 0.00009 0.00011 0.00001 -0.00060 -0.00021 162 4YY -0.00001 0.00002 0.00002 -0.00065 -0.00028 163 4ZZ 0.00002 0.00002 0.00006 -0.00069 -0.00009 164 4XY 0.00005 0.00012 -0.00002 -0.00052 -0.00043 165 4XZ 0.00001 0.00001 -0.00001 -0.00005 -0.00015 166 4YZ 0.00001 0.00001 -0.00002 0.00020 -0.00068 167 19 C 1S 0.00004 -0.00011 0.00006 0.00012 -0.00124 168 2S -0.00004 0.00014 -0.00024 -0.00037 0.00357 169 2PX 0.00000 0.00044 -0.00022 -0.00178 0.00198 170 2PY 0.00055 0.00072 0.00002 -0.00226 0.00128 171 2PZ -0.00003 -0.00041 0.00003 0.00253 0.00004 172 3S -0.00004 0.00029 -0.00035 -0.00012 0.00559 173 3PX 0.00002 0.00026 -0.00001 -0.00346 -0.00360 174 3PY 0.00053 0.00043 -0.00004 -0.00039 0.00253 175 3PZ -0.00007 -0.00056 0.00008 0.00278 0.00531 176 4XX 0.00001 -0.00012 0.00002 0.00029 0.00039 177 4YY 0.00000 0.00009 0.00004 -0.00042 -0.00007 178 4ZZ 0.00001 0.00002 -0.00005 0.00016 -0.00059 179 4XY -0.00008 -0.00005 0.00002 0.00017 0.00054 180 4XZ 0.00000 0.00001 0.00002 -0.00010 -0.00012 181 4YZ -0.00006 -0.00008 0.00004 0.00000 0.00061 182 20 H 1S -0.00001 -0.00044 0.00010 0.00089 0.00108 183 2S 0.00000 -0.00068 0.00028 -0.00024 -0.00110 184 21 H 1S 0.00001 0.00001 -0.00019 0.00102 -0.00170 185 2S 0.00011 0.00046 -0.00016 -0.00213 -0.01147 186 22 H 1S -0.00038 0.00152 0.00020 -0.00690 -0.01854 187 2S -0.00080 0.00162 0.00079 -0.01680 -0.03055 188 23 H 1S 0.00086 -0.00063 -0.00028 0.00318 0.00761 189 2S 0.00174 -0.00107 -0.00103 0.01053 0.01882 116 117 118 119 120 116 13 H 1S 0.21494 117 2S 0.16739 0.14807 118 14 C 1S 0.00772 0.00965 2.05162 119 2S -0.01921 -0.02081 -0.05387 0.30577 120 2PX -0.01933 -0.02579 -0.00226 0.00445 0.39274 121 2PY -0.02839 -0.05021 0.00214 -0.00106 -0.00769 122 2PZ -0.01278 -0.03035 0.00053 0.00085 0.01095 123 3S -0.02354 -0.02443 -0.19026 0.28969 -0.04299 124 3PX -0.01520 -0.01604 0.00418 -0.00054 0.19122 125 3PY -0.01562 -0.02014 -0.00050 -0.00392 -0.00380 126 3PZ -0.00382 -0.01175 0.00047 -0.00235 0.00029 127 4XX -0.00012 0.00015 -0.01665 -0.00262 0.00146 128 4YY 0.00231 -0.00085 -0.01546 -0.00526 -0.00003 129 4ZZ 0.00077 0.00269 -0.01753 -0.00064 0.00277 130 4XY 0.00647 0.00594 0.00153 -0.00317 -0.01212 131 4XZ -0.00138 -0.00189 -0.00108 0.00274 0.01576 132 4YZ 0.00457 0.00482 -0.00072 0.00137 -0.00166 133 15 H 1S 0.01565 0.03049 -0.05281 0.10156 0.00879 134 2S 0.02851 0.04201 -0.00546 0.01887 0.01040 135 16 H 1S -0.02765 -0.03112 -0.05405 0.10614 0.21062 136 2S -0.03112 -0.03222 -0.00822 0.02620 0.18635 137 17 O 1S -0.00093 -0.00225 0.00138 -0.00286 0.00803 138 2S 0.00252 0.00571 -0.00355 0.00617 -0.01629 139 2PX 0.00076 0.00016 -0.01012 0.02370 -0.04904 140 2PY -0.00080 0.00101 0.00155 0.00570 -0.00129 141 2PZ 0.00130 -0.00092 -0.00120 -0.00281 -0.01060 142 3S 0.00584 0.01217 -0.00474 0.01662 -0.05517 143 3PX 0.00164 0.00196 -0.00672 0.01873 -0.04362 144 3PY -0.00170 0.00006 0.00081 0.00443 -0.00469 145 3PZ 0.00078 -0.00171 -0.00165 -0.00086 -0.00853 146 4XX -0.00017 -0.00043 0.00009 -0.00071 0.00250 147 4YY -0.00009 0.00000 -0.00018 -0.00030 0.00082 148 4ZZ 0.00030 0.00026 -0.00020 -0.00080 0.00126 149 4XY -0.00003 -0.00007 -0.00040 0.00124 -0.00219 150 4XZ 0.00003 -0.00009 -0.00003 -0.00004 0.00038 151 4YZ 0.00017 0.00024 -0.00002 -0.00016 -0.00037 152 18 O 1S 0.00309 0.00397 -0.00034 0.00111 -0.00097 153 2S -0.00538 -0.00811 0.00064 -0.00247 0.00324 154 2PX -0.01946 -0.04265 -0.00265 0.00455 -0.00740 155 2PY 0.00079 0.00304 0.00188 -0.00037 0.00359 156 2PZ -0.00417 -0.01516 -0.00015 -0.00063 0.00129 157 3S -0.02486 -0.02633 0.00284 -0.00839 0.00669 158 3PX -0.01889 -0.03412 -0.00171 0.00246 -0.00523 159 3PY 0.00208 0.00305 0.00101 0.00012 0.00509 160 3PZ -0.00343 -0.01385 -0.00083 0.00108 -0.00028 161 4XX 0.00135 0.00120 -0.00003 0.00002 -0.00004 162 4YY 0.00041 0.00047 -0.00009 0.00007 0.00020 163 4ZZ 0.00064 0.00063 -0.00006 0.00012 0.00045 164 4XY 0.00091 0.00194 0.00005 -0.00008 0.00025 165 4XZ 0.00021 0.00013 -0.00005 0.00009 0.00004 166 4YZ -0.00001 0.00024 -0.00004 0.00012 -0.00017 167 19 C 1S -0.00020 -0.00061 -0.00051 0.00063 -0.00143 168 2S 0.00106 0.00266 0.00136 -0.00245 0.00425 169 2PX 0.00223 0.00783 0.00216 -0.00352 0.00596 170 2PY 0.00514 0.00713 -0.00305 0.00426 -0.01099 171 2PZ -0.00280 -0.00016 0.00002 -0.00052 -0.00188 172 3S 0.00105 0.00456 0.00266 -0.00502 0.01119 173 3PX 0.00119 0.00033 -0.00115 0.00260 -0.00251 174 3PY 0.00408 0.00556 -0.00157 0.00337 -0.00924 175 3PZ -0.00394 -0.00394 -0.00016 -0.00078 -0.00440 176 4XX -0.00061 -0.00204 -0.00058 0.00124 -0.00223 177 4YY 0.00052 0.00091 0.00035 -0.00087 0.00128 178 4ZZ 0.00020 0.00101 0.00018 -0.00021 0.00097 179 4XY -0.00058 -0.00118 0.00007 -0.00046 0.00114 180 4XZ 0.00020 -0.00002 -0.00001 -0.00013 0.00015 181 4YZ -0.00045 -0.00090 0.00025 -0.00009 0.00091 182 20 H 1S -0.00236 -0.00864 -0.00231 0.00442 -0.00839 183 2S -0.00407 -0.01413 -0.00467 0.00897 -0.01793 184 21 H 1S -0.00003 0.00403 0.00087 -0.00115 0.00296 185 2S 0.00329 0.00715 -0.00021 0.00203 0.00242 186 22 H 1S 0.00224 0.00936 -0.00049 0.00033 -0.00113 187 2S 0.00443 0.01175 0.00042 -0.00294 0.00675 188 23 H 1S -0.00077 -0.00068 -0.00265 0.00756 -0.01670 189 2S -0.00060 -0.00127 -0.00323 0.01108 -0.02985 121 122 123 124 125 121 2PY 0.38064 122 2PZ 0.00326 0.40359 123 3S 0.00142 0.01765 0.32721 124 3PX -0.00183 0.00279 -0.03411 0.09913 125 3PY 0.17639 -0.00154 -0.00115 -0.00011 0.08829 126 3PZ 0.00062 0.17972 0.01056 -0.00421 -0.00114 127 4XX -0.00886 0.01483 -0.00135 0.00112 -0.00368 128 4YY 0.01569 0.00043 -0.00454 -0.00014 0.00625 129 4ZZ -0.01029 -0.01731 -0.00041 0.00129 -0.00415 130 4XY 0.00121 -0.00194 -0.00222 -0.00604 0.00100 131 4XZ -0.00126 0.00437 0.00133 0.00741 -0.00099 132 4YZ -0.00097 -0.01444 0.00110 -0.00064 -0.00050 133 15 H 1S -0.09029 -0.25156 0.08660 0.00423 -0.04060 134 2S -0.07536 -0.22901 0.00460 0.00517 -0.03146 135 16 H 1S -0.09041 0.13870 0.08317 0.10110 -0.04433 136 2S -0.07388 0.12012 0.00251 0.09148 -0.03464 137 17 O 1S 0.00230 -0.00008 -0.00666 0.00418 0.00412 138 2S -0.00542 0.00289 0.00858 -0.00552 -0.00928 139 2PX -0.01267 0.01105 0.05485 -0.03477 -0.01849 140 2PY 0.00159 -0.00248 -0.05049 0.02313 0.00310 141 2PZ -0.00190 0.01357 0.06750 -0.04152 -0.00474 142 3S -0.01222 -0.01042 0.03563 -0.03091 -0.01503 143 3PX -0.00808 0.00345 0.04373 -0.03136 -0.01192 144 3PY -0.00083 -0.00265 -0.03422 0.01394 0.00086 145 3PZ -0.00093 0.01292 0.05176 -0.03106 -0.00466 146 4XX 0.00025 0.00059 -0.00041 0.00127 -0.00010 147 4YY 0.00022 0.00069 -0.00402 0.00184 0.00055 148 4ZZ -0.00007 0.00106 -0.00075 0.00035 0.00016 149 4XY -0.00064 0.00019 0.00177 -0.00109 -0.00079 150 4XZ 0.00011 -0.00010 0.00130 -0.00029 -0.00006 151 4YZ -0.00024 0.00066 0.00191 -0.00133 -0.00016 152 18 O 1S 0.00031 -0.00001 -0.00081 0.00027 -0.00041 153 2S -0.00127 -0.00129 0.00248 -0.00064 0.00141 154 2PX 0.00269 0.00229 0.01723 -0.00598 0.00487 155 2PY -0.00288 -0.00250 -0.02037 0.01342 -0.00969 156 2PZ 0.00248 0.00141 0.00801 -0.00176 -0.00157 157 3S 0.00018 0.00480 -0.00253 0.00025 -0.00021 158 3PX 0.00436 0.00530 0.01011 -0.00347 0.00385 159 3PY -0.00085 -0.00178 -0.01439 0.01092 -0.00656 160 3PZ 0.00284 0.00154 0.01075 -0.00244 -0.00062 161 4XX -0.00021 -0.00008 0.00042 -0.00023 -0.00005 162 4YY 0.00007 -0.00058 0.00034 -0.00018 0.00067 163 4ZZ -0.00035 -0.00039 -0.00016 0.00055 -0.00030 164 4XY -0.00004 -0.00012 -0.00091 0.00040 -0.00014 165 4XZ 0.00007 0.00011 -0.00015 0.00005 -0.00004 166 4YZ 0.00010 -0.00003 0.00006 0.00001 0.00003 167 19 C 1S -0.00128 0.00033 0.00441 -0.00195 -0.00174 168 2S 0.00190 -0.00039 -0.01066 0.00371 0.00450 169 2PX 0.00306 -0.00087 -0.02253 0.00720 0.00801 170 2PY -0.00262 -0.00013 0.01986 -0.01115 -0.00186 171 2PZ -0.00155 -0.00366 -0.00499 0.00110 -0.00019 172 3S 0.00896 -0.00436 -0.01702 0.00755 0.00930 173 3PX 0.00301 0.00509 0.00293 -0.00166 0.00166 174 3PY -0.00172 0.00073 0.00174 -0.00256 -0.00222 175 3PZ -0.00159 -0.00220 0.00303 -0.00449 -0.00037 176 4XX -0.00067 0.00079 0.00438 -0.00203 -0.00105 177 4YY 0.00026 0.00011 0.00007 -0.00003 0.00010 178 4ZZ 0.00011 -0.00080 -0.00393 0.00212 0.00056 179 4XY 0.00035 -0.00021 0.00012 0.00035 0.00061 180 4XZ -0.00025 0.00027 0.00141 -0.00049 -0.00049 181 4YZ 0.00031 -0.00055 -0.00333 0.00212 0.00020 182 20 H 1S -0.00219 0.00339 0.02124 -0.00911 -0.00519 183 2S -0.00386 0.00842 0.03727 -0.01743 -0.00884 184 21 H 1S 0.00036 -0.00368 -0.01644 0.00772 0.00280 185 2S -0.00098 0.00024 -0.01638 0.01097 0.00007 186 22 H 1S 0.00115 0.00014 0.00392 -0.00043 0.00273 187 2S -0.00046 -0.00702 -0.00176 0.00476 0.00209 188 23 H 1S -0.00567 0.00833 0.01381 -0.01771 -0.00747 189 2S -0.01182 0.02430 0.01763 -0.02376 -0.01098 126 127 128 129 130 126 3PZ 0.08414 127 4XX 0.00610 0.00126 128 4YY 0.00028 -0.00030 0.00125 129 4ZZ -0.00739 -0.00038 -0.00040 0.00143 130 4XY -0.00065 -0.00010 0.00020 -0.00006 0.00086 131 4XZ 0.00169 0.00029 -0.00002 -0.00021 -0.00056 132 4YZ -0.00652 -0.00050 -0.00013 0.00063 0.00003 133 15 H 1S -0.11197 -0.00817 -0.00563 0.01394 -0.00071 134 2S -0.09863 -0.00784 -0.00413 0.01341 0.00005 135 16 H 1S 0.05781 0.00767 -0.00517 -0.00226 -0.00898 136 2S 0.04908 0.00767 -0.00369 -0.00259 -0.00767 137 17 O 1S -0.00090 0.00039 0.00019 0.00002 -0.00027 138 2S 0.00350 -0.00067 -0.00018 0.00018 0.00052 139 2PX 0.03032 -0.00362 0.00100 0.00218 0.00127 140 2PY -0.00673 0.00040 0.00080 0.00084 0.00000 141 2PZ 0.04287 -0.00057 0.00021 0.00072 0.00065 142 3S -0.00248 -0.00156 -0.00095 0.00030 0.00170 143 3PX 0.02063 -0.00261 0.00054 0.00148 0.00115 144 3PY -0.00484 0.00022 0.00042 0.00065 0.00008 145 3PZ 0.03317 -0.00102 0.00044 0.00068 0.00052 146 4XX 0.00083 0.00013 0.00001 -0.00002 -0.00009 147 4YY -0.00020 0.00005 0.00007 0.00002 0.00001 148 4ZZ 0.00057 0.00001 0.00001 0.00001 -0.00002 149 4XY 0.00073 -0.00017 0.00006 0.00011 0.00005 150 4XZ 0.00015 0.00006 0.00001 -0.00004 -0.00001 151 4YZ 0.00166 0.00004 -0.00003 0.00002 0.00001 152 18 O 1S 0.00099 -0.00007 -0.00001 0.00003 0.00028 153 2S -0.00299 0.00025 -0.00003 -0.00001 -0.00068 154 2PX 0.00035 -0.00016 0.00035 0.00025 -0.00141 155 2PY -0.00863 -0.00004 0.00029 0.00033 0.00006 156 2PZ -0.00398 0.00014 -0.00029 0.00027 -0.00025 157 3S -0.00050 0.00006 0.00015 -0.00008 -0.00191 158 3PX 0.00092 0.00003 0.00027 -0.00009 -0.00129 159 3PY -0.00701 0.00005 0.00036 0.00004 0.00009 160 3PZ -0.00246 0.00007 -0.00012 0.00014 -0.00016 161 4XX 0.00022 0.00000 -0.00002 0.00005 0.00006 162 4YY 0.00014 0.00000 -0.00003 0.00002 0.00002 163 4ZZ -0.00047 0.00007 -0.00005 -0.00003 0.00002 164 4XY 0.00009 0.00006 -0.00005 0.00000 0.00006 165 4XZ 0.00001 -0.00001 0.00001 0.00000 0.00002 166 4YZ 0.00006 -0.00004 0.00004 -0.00001 0.00002 167 19 C 1S -0.00055 -0.00013 -0.00001 -0.00008 -0.00004 168 2S 0.00153 0.00046 -0.00019 0.00018 0.00004 169 2PX -0.00182 0.00085 -0.00028 -0.00014 0.00000 170 2PY -0.00036 -0.00069 -0.00036 0.00001 0.00055 171 2PZ -0.00543 -0.00078 -0.00014 0.00028 0.00003 172 3S -0.00024 0.00043 -0.00025 0.00023 0.00004 173 3PX 0.00282 0.00040 0.00020 -0.00058 -0.00002 174 3PY -0.00177 -0.00023 -0.00006 0.00003 0.00053 175 3PZ 0.00136 -0.00081 -0.00013 0.00070 0.00007 176 4XX 0.00150 -0.00016 0.00009 0.00008 -0.00001 177 4YY 0.00019 0.00011 -0.00005 -0.00005 0.00000 178 4ZZ -0.00179 0.00002 -0.00002 -0.00003 -0.00001 179 4XY -0.00099 0.00006 -0.00004 -0.00007 -0.00008 180 4XZ 0.00036 0.00002 -0.00002 -0.00002 0.00000 181 4YZ -0.00163 0.00010 0.00000 -0.00002 -0.00006 182 20 H 1S 0.00660 -0.00057 0.00030 0.00025 0.00001 183 2S 0.01116 -0.00089 0.00059 0.00008 0.00000 184 21 H 1S -0.00734 -0.00002 -0.00013 -0.00006 -0.00001 185 2S -0.01112 0.00057 0.00010 -0.00102 -0.00011 186 22 H 1S 0.00103 0.00010 -0.00036 0.00065 -0.00086 187 2S -0.00241 -0.00046 -0.00067 0.00171 -0.00174 188 23 H 1S -0.00003 0.00141 0.00008 -0.00170 0.00038 189 2S 0.00756 0.00265 -0.00024 -0.00298 0.00080 131 132 133 134 135 131 4XZ 0.00088 132 4YZ -0.00017 0.00089 133 15 H 1S -0.00148 0.01029 0.21524 134 2S -0.00262 0.00953 0.17341 0.16241 135 16 H 1S 0.01120 -0.00515 -0.02463 -0.05031 0.21494 136 2S 0.00964 -0.00511 -0.04646 -0.05212 0.16739 137 17 O 1S 0.00029 0.00006 -0.00134 0.00092 0.00309 138 2S -0.00057 -0.00025 0.00148 -0.00297 -0.00538 139 2PX -0.00288 -0.00027 0.00818 0.01341 -0.01946 140 2PY 0.00018 0.00059 0.00157 0.00309 -0.00079 141 2PZ -0.00067 -0.00103 -0.00317 0.01847 -0.00417 142 3S -0.00187 0.00032 0.01341 0.00221 -0.02486 143 3PX -0.00220 0.00010 0.00884 0.01279 -0.01889 144 3PY -0.00003 0.00048 0.00220 0.00301 -0.00208 145 3PZ -0.00064 -0.00096 -0.00330 0.01266 -0.00343 146 4XX 0.00011 -0.00001 -0.00060 -0.00021 0.00135 147 4YY 0.00002 -0.00002 -0.00065 -0.00028 0.00041 148 4ZZ 0.00002 -0.00006 -0.00069 -0.00009 0.00064 149 4XY -0.00012 -0.00002 0.00052 0.00043 -0.00091 150 4XZ 0.00001 0.00001 -0.00005 -0.00015 0.00021 151 4YZ -0.00001 -0.00002 -0.00020 0.00068 0.00001 152 18 O 1S -0.00003 0.00001 0.00024 0.00007 -0.00093 153 2S 0.00011 0.00014 0.00045 0.00080 0.00252 154 2PX -0.00041 0.00055 0.00099 0.00197 0.00076 155 2PY 0.00037 -0.00026 0.00073 -0.00388 0.00080 156 2PZ 0.00031 -0.00011 -0.00083 -0.00083 0.00130 157 3S 0.00013 -0.00074 -0.00496 -0.00168 0.00584 158 3PX -0.00025 0.00011 -0.00260 -0.00191 0.00164 159 3PY 0.00047 -0.00020 -0.00012 -0.00458 0.00170 160 3PZ 0.00020 -0.00005 -0.00067 -0.00136 0.00078 161 4XX -0.00002 0.00004 0.00024 0.00049 -0.00017 162 4YY 0.00000 0.00007 0.00044 0.00070 -0.00009 163 4ZZ 0.00005 0.00006 0.00024 -0.00021 0.00030 164 4XY 0.00002 0.00001 0.00004 0.00012 0.00003 165 4XZ 0.00001 -0.00001 -0.00004 -0.00002 0.00003 166 4YZ -0.00002 -0.00002 -0.00004 -0.00021 -0.00017 167 19 C 1S -0.00011 -0.00006 0.00012 -0.00124 -0.00020 168 2S 0.00014 0.00024 -0.00037 0.00357 0.00106 169 2PX 0.00044 0.00022 -0.00178 0.00198 0.00223 170 2PY -0.00072 0.00002 0.00225 -0.00128 -0.00514 171 2PZ -0.00041 -0.00003 0.00253 0.00004 -0.00280 172 3S 0.00029 0.00035 -0.00012 0.00559 0.00105 173 3PX 0.00026 0.00001 -0.00346 -0.00360 0.00119 174 3PY -0.00043 -0.00004 0.00039 -0.00253 -0.00408 175 3PZ -0.00056 -0.00008 0.00278 0.00531 -0.00394 176 4XX -0.00012 -0.00002 0.00029 0.00039 -0.00061 177 4YY 0.00009 -0.00004 -0.00042 -0.00007 0.00052 178 4ZZ 0.00002 0.00005 0.00016 -0.00059 0.00020 179 4XY 0.00005 0.00002 -0.00017 -0.00054 0.00058 180 4XZ 0.00001 -0.00002 -0.00010 -0.00012 0.00020 181 4YZ 0.00008 0.00004 0.00000 -0.00061 0.00045 182 20 H 1S -0.00044 -0.00010 0.00089 0.00108 -0.00236 183 2S -0.00068 -0.00028 -0.00024 -0.00110 -0.00407 184 21 H 1S 0.00001 0.00019 0.00102 -0.00170 -0.00003 185 2S 0.00046 0.00016 -0.00213 -0.01147 0.00329 186 22 H 1S -0.00063 0.00028 0.00318 0.00761 -0.00077 187 2S -0.00107 0.00103 0.01053 0.01882 -0.00060 188 23 H 1S 0.00152 -0.00020 -0.00690 -0.01854 0.00224 189 2S 0.00162 -0.00079 -0.01680 -0.03055 0.00443 136 137 138 139 140 136 2S 0.14807 137 17 O 1S 0.00397 2.07570 138 2S -0.00811 -0.17688 0.49751 139 2PX -0.04265 0.01627 -0.03434 0.59357 140 2PY -0.00304 0.03766 -0.06776 0.02540 0.66305 141 2PZ -0.01516 0.00290 -0.01141 0.11814 -0.05579 142 3S -0.02633 -0.24903 0.59811 -0.07564 -0.21877 143 3PX -0.03412 0.00957 -0.01952 0.35455 0.03282 144 3PY -0.00305 0.02548 -0.04635 0.04031 0.42792 145 3PZ -0.01384 0.00233 -0.00964 0.12264 -0.05870 146 4XX 0.00120 -0.01640 -0.00052 0.01634 -0.00371 147 4YY 0.00047 -0.01246 -0.00864 -0.00272 0.03950 148 4ZZ 0.00063 -0.01228 -0.00924 -0.00385 -0.00485 149 4XY -0.00194 0.00180 -0.00393 0.02422 0.01052 150 4XZ 0.00013 0.00327 -0.00697 0.00248 -0.00097 151 4YZ -0.00024 -0.00120 0.00237 0.00393 0.00103 152 18 O 1S -0.00225 0.00084 -0.00143 0.00624 0.01202 153 2S 0.00571 -0.00143 0.00289 -0.01205 -0.03130 154 2PX 0.00015 0.00624 -0.01205 -0.02507 -0.00014 155 2PY -0.00101 -0.01202 0.03130 0.00014 0.13287 156 2PZ -0.00092 -0.00839 0.01723 -0.01257 0.01061 157 3S 0.01217 -0.01291 0.02675 -0.04603 -0.06305 158 3PX 0.00196 0.00828 -0.01765 -0.02110 0.00275 159 3PY -0.00006 -0.00556 0.01471 -0.00267 0.10340 160 3PZ -0.00171 -0.00919 0.01916 -0.01809 0.00632 161 4XX -0.00044 0.00051 -0.00093 0.00306 -0.00349 162 4YY 0.00000 0.00034 -0.00120 -0.00030 0.00273 163 4ZZ 0.00026 -0.00035 0.00087 0.00013 -0.00092 164 4XY 0.00007 -0.00082 0.00201 0.00080 0.00381 165 4XZ -0.00009 -0.00009 0.00042 -0.00103 0.00259 166 4YZ -0.00024 0.00052 -0.00111 0.00026 -0.00045 167 19 C 1S -0.00061 0.00397 -0.00774 0.02541 -0.06090 168 2S 0.00266 -0.00236 0.00410 -0.04974 0.13437 169 2PX 0.00783 -0.01745 0.04221 -0.05366 0.15187 170 2PY -0.00713 0.02912 -0.06900 0.12904 -0.21887 171 2PZ -0.00016 0.01395 -0.03390 0.05185 -0.13301 172 3S 0.00456 0.02858 -0.07252 -0.03274 0.09708 173 3PX 0.00033 0.00331 -0.00746 -0.00970 0.05180 174 3PY -0.00556 0.00283 -0.00226 0.04936 -0.00860 175 3PZ -0.00394 -0.00129 0.00310 0.04360 -0.04471 176 4XX -0.00204 0.00270 -0.00576 0.02115 0.00190 177 4YY 0.00091 -0.00629 0.01487 -0.01470 -0.00449 178 4ZZ 0.00101 0.00215 -0.00425 -0.00397 -0.00058 179 4XY 0.00118 0.00420 -0.00988 -0.00513 -0.02067 180 4XZ -0.00002 0.00165 -0.00405 0.00129 -0.01213 181 4YZ 0.00090 -0.00478 0.01139 -0.01696 0.02102 182 20 H 1S -0.00864 0.01173 -0.02766 0.05271 -0.01437 183 2S -0.01413 0.00785 -0.01903 0.09032 -0.03587 184 21 H 1S 0.00403 0.00787 -0.01819 -0.01273 -0.01169 185 2S 0.00715 0.00167 -0.00373 -0.04795 -0.03008 186 22 H 1S -0.00068 0.00014 -0.00045 -0.00028 -0.00076 187 2S -0.00127 -0.00013 0.00067 -0.00151 -0.00292 188 23 H 1S 0.00936 -0.00056 -0.00061 -0.00039 0.00419 189 2S 0.01175 -0.00002 -0.00149 0.00553 0.00997 141 142 143 144 145 141 2PZ 0.77395 142 3S 0.00918 0.77606 143 3PX 0.14227 -0.04601 0.22228 144 3PY -0.05721 -0.14359 0.03266 0.27957 145 3PZ 0.52624 0.00767 0.12081 -0.05029 0.36458 146 4XX 0.00215 -0.00189 0.00936 -0.00140 0.00280 147 4YY -0.00557 -0.01890 -0.00073 0.02510 -0.00536 148 4ZZ 0.00109 -0.01040 -0.00228 -0.00331 0.00057 149 4XY 0.00325 -0.00688 0.01428 0.00753 0.00360 150 4XZ 0.01143 -0.00708 0.00224 -0.00090 0.00763 151 4YZ 0.02937 0.00239 0.00511 -0.00008 0.01933 152 18 O 1S -0.00839 -0.01291 0.00828 0.00557 -0.00919 153 2S 0.01723 0.02675 -0.01765 -0.01471 0.01916 154 2PX -0.01256 -0.04602 -0.02110 0.00267 -0.01809 155 2PY -0.01061 0.06305 -0.00276 0.10340 -0.00632 156 2PZ -0.00753 0.06492 -0.02900 0.01718 0.00078 157 3S 0.06491 0.08478 -0.03777 -0.03335 0.05441 158 3PX -0.02900 -0.03777 -0.01944 0.00463 -0.02431 159 3PY -0.01718 0.03335 -0.00464 0.07772 -0.01105 160 3PZ 0.00078 0.05441 -0.02431 0.01105 0.00481 161 4XX 0.00036 -0.00171 0.00174 -0.00183 0.00058 162 4YY 0.00124 -0.00544 0.00064 0.00049 0.00023 163 4ZZ -0.00455 0.00139 -0.00032 -0.00031 -0.00343 164 4XY 0.00076 0.00266 0.00113 0.00288 0.00083 165 4XZ 0.00109 0.00033 -0.00062 0.00160 0.00065 166 4YZ -0.00157 -0.00216 0.00087 -0.00067 -0.00084 167 19 C 1S -0.02394 0.02067 0.00636 -0.03613 -0.00802 168 2S 0.05018 -0.05451 -0.01370 0.07921 0.01795 169 2PX 0.05329 0.03070 -0.03196 0.08749 0.01652 170 2PY -0.13401 -0.03730 0.04912 -0.13187 -0.06851 171 2PZ -0.04671 -0.02255 0.01344 -0.07848 -0.04246 172 3S 0.02513 -0.13453 -0.00750 0.05880 0.00317 173 3PX 0.04143 -0.01441 -0.00380 0.02918 0.02237 174 3PY -0.07449 0.00515 0.01903 -0.00002 -0.04452 175 3PZ 0.03922 0.01164 0.02372 -0.02595 0.02488 176 4XX 0.00899 -0.00946 0.01353 0.00196 0.00823 177 4YY 0.01723 0.02382 -0.00784 -0.00389 0.01154 178 4ZZ -0.02855 -0.00750 -0.00484 0.00005 -0.02083 179 4XY -0.01807 -0.00758 -0.00624 -0.01288 -0.01147 180 4XZ 0.00561 -0.00198 0.00099 -0.00740 0.00436 181 4YZ -0.01393 0.01046 -0.01060 0.01366 -0.01154 182 20 H 1S 0.03301 -0.04820 0.04195 -0.00598 0.03308 183 2S 0.07927 -0.02268 0.06367 -0.01932 0.06937 184 21 H 1S -0.08069 -0.03986 -0.01706 -0.00657 -0.07018 185 2S -0.16545 -0.01270 -0.04529 -0.01877 -0.12558 186 22 H 1S 0.00062 -0.00229 -0.00053 -0.00046 0.00042 187 2S -0.00504 -0.00447 -0.00230 -0.00240 -0.00329 188 23 H 1S -0.00892 0.01228 0.00312 0.00536 -0.00782 189 2S -0.00393 0.01188 0.00744 0.00978 -0.00568 146 147 148 149 150 146 4XX 0.00111 147 4YY -0.00030 0.00279 148 4ZZ -0.00002 -0.00008 0.00070 149 4XY 0.00044 0.00041 -0.00027 0.00149 150 4XZ -0.00002 0.00000 0.00000 0.00013 0.00051 151 4YZ 0.00004 0.00000 0.00008 0.00003 0.00037 152 18 O 1S 0.00051 0.00034 -0.00035 0.00082 -0.00009 153 2S -0.00093 -0.00120 0.00087 -0.00201 0.00042 154 2PX 0.00306 -0.00030 0.00013 -0.00080 -0.00103 155 2PY 0.00349 -0.00273 0.00092 0.00381 -0.00259 156 2PZ 0.00036 0.00124 -0.00455 -0.00076 0.00109 157 3S -0.00171 -0.00544 0.00139 -0.00266 0.00033 158 3PX 0.00174 0.00064 -0.00032 -0.00113 -0.00062 159 3PY 0.00183 -0.00049 0.00031 0.00288 -0.00160 160 3PZ 0.00058 0.00023 -0.00343 -0.00083 0.00065 161 4XX 0.00044 -0.00028 0.00003 -0.00010 -0.00003 162 4YY -0.00028 0.00083 -0.00018 -0.00010 0.00013 163 4ZZ 0.00003 -0.00018 0.00011 -0.00004 -0.00006 164 4XY 0.00010 0.00010 0.00004 -0.00026 -0.00004 165 4XZ -0.00003 0.00013 -0.00006 0.00004 0.00003 166 4YZ 0.00002 -0.00013 0.00005 0.00014 -0.00004 167 19 C 1S 0.00013 -0.00698 0.00013 0.00297 0.00131 168 2S -0.00095 0.01299 -0.00008 -0.00549 -0.00187 169 2PX -0.01081 0.01112 0.00063 0.00393 0.00210 170 2PY 0.00280 -0.00921 0.00016 0.00156 0.00108 171 2PZ -0.00034 -0.00992 0.00766 0.00322 -0.00266 172 3S 0.00012 0.00983 0.00222 -0.00439 -0.00101 173 3PX -0.00365 0.00358 0.00086 0.00168 0.00158 174 3PY 0.00087 -0.00024 -0.00112 0.00182 -0.00024 175 3PZ 0.00070 -0.00342 0.00164 0.00197 -0.00054 176 4XX 0.00109 0.00004 -0.00044 0.00069 0.00020 177 4YY -0.00068 -0.00040 -0.00029 -0.00052 0.00029 178 4ZZ -0.00036 0.00005 0.00059 0.00005 -0.00051 179 4XY -0.00007 -0.00073 0.00020 -0.00054 0.00000 180 4XZ 0.00044 -0.00091 0.00024 -0.00029 0.00004 181 4YZ -0.00034 0.00097 -0.00031 -0.00033 -0.00045 182 20 H 1S 0.00742 -0.00028 -0.00215 -0.00261 -0.00066 183 2S 0.00734 -0.00301 -0.00255 0.00038 0.00082 184 21 H 1S -0.00216 0.00037 0.00500 -0.00026 -0.00311 185 2S -0.00351 -0.00155 0.00488 -0.00065 -0.00350 186 22 H 1S -0.00016 -0.00014 0.00000 -0.00013 -0.00004 187 2S -0.00024 -0.00013 0.00041 -0.00029 -0.00027 188 23 H 1S -0.00016 -0.00049 -0.00109 0.00006 0.00025 189 2S 0.00012 -0.00030 -0.00146 0.00033 0.00046 151 152 153 154 155 151 4YZ 0.00133 152 18 O 1S -0.00052 2.07570 153 2S 0.00111 -0.17688 0.49751 154 2PX -0.00026 0.01627 -0.03434 0.59357 155 2PY -0.00045 -0.03766 0.06776 -0.02540 0.66305 156 2PZ 0.00157 0.00290 -0.01141 0.11813 0.05579 157 3S 0.00216 -0.24903 0.59811 -0.07565 0.21876 158 3PX -0.00087 0.00958 -0.01953 0.35455 -0.03282 159 3PY -0.00067 -0.02548 0.04635 -0.04031 0.42792 160 3PZ 0.00084 0.00233 -0.00964 0.12263 0.05871 161 4XX -0.00002 -0.01640 -0.00052 0.01634 0.00371 162 4YY 0.00013 -0.01246 -0.00864 -0.00272 -0.03949 163 4ZZ -0.00005 -0.01228 -0.00924 -0.00385 0.00485 164 4XY 0.00014 -0.00180 0.00393 -0.02422 0.01052 165 4XZ 0.00004 0.00327 -0.00697 0.00248 0.00097 166 4YZ -0.00031 0.00120 -0.00237 -0.00393 0.00104 167 19 C 1S -0.00382 0.00397 -0.00774 0.02541 0.06090 168 2S 0.00706 -0.00236 0.00410 -0.04974 -0.13437 169 2PX 0.00560 -0.01745 0.04221 -0.05366 -0.15186 170 2PY -0.00617 -0.02912 0.06900 -0.12904 -0.21887 171 2PZ 0.00263 0.01395 -0.03390 0.05184 0.13301 172 3S 0.00495 0.02858 -0.07252 -0.03273 -0.09708 173 3PX 0.00263 0.00331 -0.00746 -0.00970 -0.05180 174 3PY -0.00277 -0.00283 0.00226 -0.04936 -0.00860 175 3PZ 0.00318 -0.00129 0.00310 0.04360 0.04471 176 4XX 0.00005 0.00271 -0.00576 0.02115 -0.00190 177 4YY 0.00058 -0.00629 0.01487 -0.01470 0.00449 178 4ZZ -0.00083 0.00215 -0.00425 -0.00397 0.00058 179 4XY -0.00078 -0.00420 0.00988 0.00513 -0.02067 180 4XZ 0.00018 0.00165 -0.00405 0.00129 0.01213 181 4YZ -0.00035 0.00478 -0.01139 0.01696 0.02102 182 20 H 1S 0.00008 0.01173 -0.02766 0.05271 0.01437 183 2S 0.00085 0.00785 -0.01903 0.09031 0.03587 184 21 H 1S 0.00151 0.00787 -0.01819 -0.01273 0.01169 185 2S -0.00339 0.00167 -0.00373 -0.04795 0.03008 186 22 H 1S 0.00004 -0.00056 -0.00061 -0.00039 -0.00419 187 2S -0.00006 -0.00002 -0.00149 0.00553 -0.00997 188 23 H 1S -0.00025 0.00014 -0.00045 -0.00028 0.00076 189 2S 0.00014 -0.00013 0.00067 -0.00151 0.00292 156 157 158 159 160 156 2PZ 0.77395 157 3S 0.00917 0.77606 158 3PX 0.14226 -0.04601 0.22228 159 3PY 0.05722 0.14359 -0.03266 0.27957 160 3PZ 0.52625 0.00766 0.12081 0.05029 0.36459 161 4XX 0.00215 -0.00189 0.00936 0.00140 0.00280 162 4YY -0.00557 -0.01890 -0.00073 -0.02510 -0.00536 163 4ZZ 0.00109 -0.01040 -0.00228 0.00331 0.00057 164 4XY -0.00325 0.00688 -0.01428 0.00753 -0.00360 165 4XZ 0.01143 -0.00708 0.00224 0.00090 0.00763 166 4YZ -0.02937 -0.00239 -0.00511 -0.00008 -0.01933 167 19 C 1S -0.02394 0.02067 0.00636 0.03613 -0.00802 168 2S 0.05018 -0.05451 -0.01370 -0.07921 0.01795 169 2PX 0.05329 0.03070 -0.03196 -0.08749 0.01652 170 2PY 0.13402 0.03730 -0.04911 -0.13188 0.06851 171 2PZ -0.04671 -0.02255 0.01344 0.07848 -0.04246 172 3S 0.02513 -0.13453 -0.00750 -0.05880 0.00317 173 3PX 0.04142 -0.01441 -0.00380 -0.02918 0.02237 174 3PY 0.07449 -0.00515 -0.01903 -0.00002 0.04452 175 3PZ 0.03922 0.01164 0.02372 0.02595 0.02488 176 4XX 0.00899 -0.00947 0.01353 -0.00196 0.00823 177 4YY 0.01723 0.02382 -0.00784 0.00389 0.01154 178 4ZZ -0.02855 -0.00750 -0.00484 -0.00005 -0.02083 179 4XY 0.01807 0.00758 0.00624 -0.01288 0.01147 180 4XZ 0.00561 -0.00198 0.00099 0.00740 0.00436 181 4YZ 0.01393 -0.01046 0.01060 0.01366 0.01154 182 20 H 1S 0.03301 -0.04820 0.04194 0.00598 0.03308 183 2S 0.07926 -0.02268 0.06367 0.01932 0.06937 184 21 H 1S -0.08069 -0.03986 -0.01706 0.00656 -0.07018 185 2S -0.16545 -0.01269 -0.04529 0.01877 -0.12558 186 22 H 1S -0.00892 0.01228 0.00312 -0.00536 -0.00782 187 2S -0.00393 0.01188 0.00743 -0.00978 -0.00568 188 23 H 1S 0.00062 -0.00229 -0.00053 0.00046 0.00042 189 2S -0.00504 -0.00447 -0.00230 0.00240 -0.00329 161 162 163 164 165 161 4XX 0.00111 162 4YY -0.00030 0.00279 163 4ZZ -0.00002 -0.00008 0.00070 164 4XY -0.00044 -0.00041 0.00027 0.00149 165 4XZ -0.00002 0.00000 0.00000 -0.00013 0.00051 166 4YZ -0.00004 0.00000 -0.00008 0.00003 -0.00037 167 19 C 1S 0.00013 -0.00698 0.00013 -0.00297 0.00131 168 2S -0.00095 0.01299 -0.00008 0.00549 -0.00187 169 2PX -0.01081 0.01112 0.00063 -0.00393 0.00210 170 2PY -0.00280 0.00921 -0.00016 0.00155 -0.00108 171 2PZ -0.00034 -0.00992 0.00766 -0.00322 -0.00266 172 3S 0.00012 0.00983 0.00222 0.00439 -0.00101 173 3PX -0.00365 0.00358 0.00086 -0.00168 0.00158 174 3PY -0.00087 0.00024 0.00112 0.00182 0.00024 175 3PZ 0.00070 -0.00342 0.00164 -0.00197 -0.00054 176 4XX 0.00109 0.00004 -0.00044 -0.00069 0.00020 177 4YY -0.00068 -0.00040 -0.00029 0.00052 0.00029 178 4ZZ -0.00036 0.00005 0.00059 -0.00005 -0.00051 179 4XY 0.00007 0.00073 -0.00020 -0.00054 0.00000 180 4XZ 0.00044 -0.00091 0.00024 0.00029 0.00004 181 4YZ 0.00034 -0.00097 0.00031 -0.00033 0.00045 182 20 H 1S 0.00742 -0.00028 -0.00215 0.00261 -0.00066 183 2S 0.00734 -0.00301 -0.00255 -0.00038 0.00082 184 21 H 1S -0.00216 0.00037 0.00500 0.00026 -0.00311 185 2S -0.00351 -0.00155 0.00488 0.00065 -0.00350 186 22 H 1S -0.00016 -0.00049 -0.00109 -0.00006 0.00025 187 2S 0.00012 -0.00030 -0.00146 -0.00033 0.00046 188 23 H 1S -0.00016 -0.00014 0.00000 0.00013 -0.00004 189 2S -0.00024 -0.00013 0.00041 0.00029 -0.00027 166 167 168 169 170 166 4YZ 0.00133 167 19 C 1S 0.00382 2.04972 168 2S -0.00706 -0.06482 0.34268 169 2PX -0.00560 0.01460 -0.02614 0.41914 170 2PY -0.00617 0.00000 0.00000 0.00000 0.29689 171 2PZ -0.00263 -0.01414 0.02245 0.04206 0.00000 172 3S -0.00495 -0.14797 0.25497 -0.04046 0.00000 173 3PX -0.00263 0.00976 -0.02219 0.15123 0.00000 174 3PY -0.00277 0.00000 0.00000 0.00000 0.07159 175 3PZ -0.00318 -0.01437 0.02728 0.00944 0.00000 176 4XX -0.00005 -0.01762 0.00005 -0.02166 0.00000 177 4YY -0.00058 -0.01310 -0.01029 0.01696 0.00000 178 4ZZ 0.00083 -0.01747 -0.00091 0.00583 0.00000 179 4XY -0.00078 0.00000 0.00000 0.00000 0.02237 180 4XZ -0.00018 -0.00064 0.00111 -0.01570 0.00000 181 4YZ -0.00035 0.00000 0.00000 0.00000 -0.01899 182 20 H 1S -0.00008 -0.05920 0.12394 -0.26460 0.00000 183 2S -0.00085 -0.01293 0.03740 -0.21598 0.00000 184 21 H 1S -0.00151 -0.05961 0.12181 0.04704 0.00000 185 2S 0.00339 -0.00965 0.02876 0.05832 0.00000 186 22 H 1S 0.00025 0.00033 -0.00073 -0.00105 -0.00131 187 2S -0.00014 -0.00065 0.00149 0.00152 0.00094 188 23 H 1S -0.00004 0.00033 -0.00073 -0.00105 0.00131 189 2S 0.00006 -0.00065 0.00149 0.00152 -0.00094 171 172 173 174 175 171 2PZ 0.42928 172 3S 0.05800 0.22567 173 3PX 0.01127 -0.01826 0.06214 174 3PY 0.00000 0.00000 0.00000 0.03024 175 3PZ 0.13954 0.02807 0.00138 0.00000 0.05862 176 4XX -0.01243 0.00103 -0.00653 0.00000 -0.00117 177 4YY -0.01500 -0.01258 0.00627 0.00000 -0.00380 178 4ZZ 0.02593 0.00382 0.00050 0.00000 0.00425 179 4XY 0.00000 0.00000 0.00000 0.00421 0.00000 180 4XZ 0.00664 0.00325 -0.00473 0.00000 0.00287 181 4YZ 0.00000 0.00000 0.00000 -0.00151 0.00000 182 20 H 1S -0.09054 0.09924 -0.09481 0.00000 -0.01221 183 2S -0.09897 0.02577 -0.06922 0.00000 -0.01149 184 21 H 1S 0.27258 0.11753 0.00636 0.00000 0.08298 185 2S 0.23233 0.03963 0.01078 0.00000 0.04968 186 22 H 1S -0.00356 -0.00250 -0.00031 -0.00091 -0.00436 187 2S -0.00032 -0.00019 0.00030 -0.00138 -0.00292 188 23 H 1S -0.00356 -0.00250 -0.00031 0.00091 -0.00436 189 2S -0.00032 -0.00018 0.00030 0.00138 -0.00292 176 177 178 179 180 176 4XX 0.00322 177 4YY -0.00115 0.00366 178 4ZZ -0.00157 -0.00168 0.00368 179 4XY 0.00000 0.00000 0.00000 0.00265 180 4XZ 0.00057 -0.00045 -0.00030 0.00000 0.00109 181 4YZ 0.00000 0.00000 0.00000 -0.00096 0.00000 182 20 H 1S 0.01939 -0.01169 -0.01091 0.00000 0.00894 183 2S 0.02021 -0.00627 -0.01480 0.00000 0.00784 184 21 H 1S -0.01148 -0.01356 0.02155 0.00000 0.00175 185 2S -0.01526 -0.01051 0.02502 0.00000 -0.00068 186 22 H 1S 0.00001 -0.00016 0.00005 -0.00005 -0.00002 187 2S -0.00008 -0.00037 0.00031 0.00036 -0.00012 188 23 H 1S 0.00001 -0.00016 0.00005 0.00005 -0.00002 189 2S -0.00008 -0.00037 0.00031 -0.00036 -0.00012 181 182 183 184 185 181 4YZ 0.00284 182 20 H 1S 0.00000 0.22445 183 2S 0.00000 0.17771 0.16893 184 21 H 1S 0.00000 -0.04303 -0.08403 0.22463 185 2S 0.00000 -0.08615 -0.11336 0.18743 0.20222 186 22 H 1S -0.00031 0.00047 -0.00043 -0.00087 0.00444 187 2S -0.00027 -0.00066 -0.00196 0.00183 0.00585 188 23 H 1S 0.00031 0.00047 -0.00043 -0.00087 0.00444 189 2S 0.00027 -0.00066 -0.00196 0.00183 0.00585 186 187 188 189 186 22 H 1S 0.21556 187 2S 0.16947 0.15352 188 23 H 1S -0.02176 -0.02617 0.21556 189 2S -0.02617 -0.03360 0.16947 0.15352 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05401 2 2S -0.01372 0.32541 3 2PX 0.00000 0.00000 0.33893 4 2PY 0.00000 0.00000 0.00000 0.42653 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40320 6 3S -0.03117 0.21191 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13288 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07769 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07430 10 4XX -0.00086 -0.01125 0.00000 0.00000 0.00000 11 4YY -0.00138 -0.00113 0.00000 0.00000 0.00000 12 4ZZ -0.00149 0.00043 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 -0.00021 -0.00001 -0.00024 -0.00110 17 2S -0.00018 0.00513 0.00013 0.00492 0.02095 18 2PX -0.00001 0.00014 0.00348 0.00010 0.00043 19 2PY -0.00025 0.00463 0.00007 -0.00068 0.01442 20 2PZ -0.00122 0.02437 0.00044 0.01765 0.05343 21 3S -0.00042 0.00705 -0.00006 0.00405 0.02769 22 3PX -0.00001 0.00009 0.00436 0.00007 0.00015 23 3PY -0.00057 0.00561 -0.00007 -0.00177 0.00829 24 3PZ -0.00148 0.01735 0.00021 0.01127 0.01599 25 4XX 0.00000 -0.00032 0.00001 -0.00010 -0.00068 26 4YY 0.00001 -0.00022 0.00000 -0.00009 -0.00026 27 4ZZ -0.00010 0.00209 0.00005 0.00148 0.00077 28 4XY 0.00000 0.00001 0.00020 0.00000 0.00002 29 4XZ 0.00000 0.00003 0.00111 0.00002 0.00005 30 4YZ -0.00006 0.00101 0.00002 0.00001 0.00187 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 0.00000 -0.00027 -0.00009 33 2PX 0.00000 0.00000 -0.00008 0.00000 0.00000 34 2PY 0.00000 -0.00024 0.00000 -0.00049 -0.00008 35 2PZ 0.00000 -0.00020 0.00000 -0.00040 -0.00012 36 3S 0.00005 -0.00090 0.00000 -0.00175 -0.00140 37 3PX 0.00000 -0.00001 -0.00078 -0.00003 -0.00001 38 3PY 0.00009 -0.00145 -0.00002 -0.00024 -0.00009 39 3PZ 0.00012 -0.00192 -0.00003 -0.00367 -0.00081 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00003 0.00000 0.00009 0.00002 42 4ZZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 45 4YZ 0.00000 0.00002 0.00000 0.00010 0.00001 46 4 C 1S 0.00000 -0.00078 0.00000 -0.00375 0.00000 47 2S -0.00078 0.01351 0.00000 0.04894 0.00000 48 2PX 0.00000 0.00000 0.03748 0.00000 0.00000 49 2PY -0.00375 0.04894 0.00000 0.10552 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00333 51 3S -0.00011 0.01027 0.00000 0.03326 0.00000 52 3PX 0.00000 0.00000 0.05444 0.00000 0.00000 53 3PY -0.00167 0.02432 0.00000 0.01491 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00677 55 4XX 0.00000 -0.00047 0.00000 -0.00101 0.00000 56 4YY -0.00032 0.00361 0.00000 0.00208 0.00000 57 4ZZ 0.00000 -0.00078 0.00000 -0.00178 0.00000 58 4XY 0.00000 0.00000 0.00276 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 0.00271 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 63 2PX 0.00000 -0.00005 -0.00001 0.00000 -0.00020 64 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 65 2PZ 0.00000 -0.00017 0.00002 -0.00001 -0.00041 66 3S 0.00006 -0.00044 -0.00102 0.00000 -0.00141 67 3PX 0.00004 -0.00097 -0.00004 0.00002 -0.00280 68 3PY 0.00000 0.00005 0.00004 -0.00002 0.00013 69 3PZ 0.00016 -0.00128 0.00003 -0.00005 -0.00057 70 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00002 0.00002 0.00000 0.00010 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00001 0.00001 0.00000 0.00003 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00011 0.00003 0.00002 0.00040 78 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 80 2PX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 81 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 82 2PZ 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 83 3S 0.00001 -0.00036 -0.00050 -0.00005 -0.00081 84 3PX 0.00001 -0.00005 -0.00002 -0.00026 0.00002 85 3PY 0.00001 -0.00025 0.00030 0.00005 -0.00056 86 3PZ 0.00000 -0.00023 -0.00035 0.00000 -0.00054 87 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00002 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00013 0.00000 0.00045 0.00004 97 10 H 1S 0.00000 -0.00012 0.00000 -0.00037 -0.00018 98 2S 0.00012 -0.00190 -0.00002 -0.00508 -0.00233 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 101 2PX 0.00000 0.00000 -0.00002 -0.00001 0.00000 102 2PY 0.00000 0.00000 0.00001 0.00000 -0.00002 103 2PZ 0.00000 0.00000 -0.00004 -0.00001 0.00000 104 3S 0.00001 -0.00030 -0.00104 -0.00010 -0.00041 105 3PX 0.00001 -0.00013 -0.00026 -0.00028 -0.00003 106 3PY 0.00001 -0.00024 0.00052 0.00005 -0.00059 107 3PZ 0.00000 -0.00008 -0.00044 -0.00002 -0.00017 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00004 0.00000 -0.00001 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00001 0.00014 -0.00005 0.00003 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00004 -0.00009 0.00000 -0.00013 120 2PX 0.00000 -0.00006 0.00001 0.00000 -0.00021 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 -0.00016 -0.00006 -0.00001 -0.00029 123 3S 0.00006 -0.00085 -0.00206 -0.00001 -0.00163 124 3PX 0.00006 -0.00091 -0.00001 0.00003 -0.00248 125 3PY 0.00000 0.00005 0.00011 -0.00001 0.00008 126 3PZ 0.00014 -0.00171 0.00055 -0.00007 -0.00122 127 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00002 0.00003 0.00000 0.00006 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00001 0.00002 0.00000 0.00006 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00012 0.00011 0.00002 0.00035 135 16 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 136 2S 0.00001 -0.00025 0.00004 0.00001 -0.00040 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00004 -0.00011 0.00000 -0.00011 143 3PX 0.00000 -0.00012 -0.00017 0.00000 -0.00017 144 3PY 0.00000 -0.00001 -0.00003 0.00000 -0.00002 145 3PZ 0.00000 -0.00006 -0.00009 0.00000 0.00002 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 -0.00001 -0.00001 0.00000 158 3PX 0.00000 0.00000 0.00000 -0.00001 0.00001 159 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S 0.00000 -0.00001 -0.00024 0.00000 0.00002 173 3PX 0.00000 0.00000 0.00070 0.00001 0.00002 174 3PY 0.00000 0.00001 0.00001 0.00000 0.00001 175 3PZ 0.00000 -0.00003 -0.00038 0.00001 0.00000 176 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00001 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00004 0.00071 -0.00003 0.00000 186 22 H 1S 0.00000 -0.00019 0.00000 -0.00062 -0.00014 187 2S 0.00021 -0.00271 -0.00001 -0.00808 -0.00250 188 23 H 1S -0.00206 0.03214 0.00037 0.03123 0.06614 189 2S -0.00147 0.01443 0.00023 0.01925 0.04286 6 7 8 9 10 6 3S 0.26067 7 3PX 0.00000 0.16356 8 3PY 0.00000 0.00000 0.05538 9 3PZ 0.00000 0.00000 0.00000 0.05079 10 4XX -0.00740 0.00000 0.00000 0.00000 0.00091 11 4YY -0.00149 0.00000 0.00000 0.00000 0.00004 12 4ZZ 0.00156 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00091 -0.00001 -0.00032 0.00013 0.00000 17 2S 0.00096 0.00014 0.00241 0.01071 -0.00015 18 2PX -0.00013 0.00201 0.00012 -0.00006 0.00000 19 2PY 0.00839 0.00005 0.00031 0.00629 -0.00008 20 2PZ 0.02064 0.00011 0.01294 0.01256 -0.00042 21 3S -0.02336 0.00006 0.00241 0.00602 -0.00041 22 3PX -0.00021 0.00314 0.00009 -0.00010 -0.00001 23 3PY 0.00373 -0.00004 -0.00099 0.00218 -0.00017 24 3PZ 0.01533 -0.00005 0.00955 0.00242 -0.00037 25 4XX -0.00044 -0.00002 -0.00046 -0.00073 0.00001 26 4YY -0.00143 0.00000 -0.00020 -0.00065 0.00000 27 4ZZ 0.00323 0.00005 0.00096 0.00070 -0.00004 28 4XY 0.00000 0.00013 0.00000 0.00000 0.00000 29 4XZ 0.00001 0.00110 0.00000 0.00001 0.00000 30 4YZ 0.00043 0.00000 -0.00004 0.00019 -0.00002 31 3 C 1S -0.00003 0.00000 0.00006 -0.00007 0.00000 32 2S -0.00100 -0.00001 -0.00213 -0.00048 0.00000 33 2PX 0.00005 -0.00137 0.00001 0.00002 0.00000 34 2PY -0.00488 -0.00001 -0.00454 -0.00033 0.00000 35 2PZ 0.00031 0.00001 0.00090 0.00056 0.00000 36 3S -0.00069 -0.00001 -0.00304 -0.00188 0.00000 37 3PX 0.00009 -0.00305 0.00000 0.00004 0.00000 38 3PY -0.00819 -0.00003 -0.00219 -0.00050 -0.00001 39 3PZ -0.00021 -0.00005 -0.00061 0.00006 0.00000 40 4XX -0.00006 0.00000 -0.00018 -0.00001 0.00000 41 4YY 0.00038 0.00000 0.00052 0.00002 0.00000 42 4ZZ -0.00010 0.00001 -0.00010 0.00003 0.00000 43 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00021 0.00000 0.00000 0.00000 45 4YZ 0.00011 0.00000 0.00016 0.00004 0.00000 46 4 C 1S -0.00011 0.00000 -0.00167 0.00000 0.00000 47 2S 0.01027 0.00000 0.02432 0.00000 -0.00047 48 2PX 0.00000 0.05444 0.00000 0.00000 0.00000 49 2PY 0.03326 0.00000 0.01491 0.00000 -0.00101 50 2PZ 0.00000 0.00000 0.00000 0.00677 0.00000 51 3S -0.01073 0.00000 0.01289 0.00000 -0.00076 52 3PX 0.00000 0.09147 0.00000 0.00000 0.00000 53 3PY 0.01289 0.00000 0.00080 0.00000 -0.00068 54 3PZ 0.00000 0.00000 0.00000 0.00883 0.00000 55 4XX -0.00076 0.00000 -0.00068 0.00000 0.00002 56 4YY 0.00356 0.00000 0.00071 0.00000 -0.00007 57 4ZZ -0.00208 0.00000 -0.00195 0.00000 0.00001 58 4XY 0.00000 0.00166 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 0.00065 0.00000 61 5 C 1S 0.00002 0.00005 0.00000 0.00008 0.00000 62 2S -0.00011 -0.00104 -0.00006 -0.00114 0.00000 63 2PX -0.00037 -0.00003 -0.00004 -0.00118 0.00000 64 2PY -0.00005 0.00002 0.00017 -0.00008 0.00000 65 2PZ -0.00209 -0.00075 -0.00021 -0.00333 0.00000 66 3S 0.00273 -0.00459 -0.00021 -0.00167 0.00002 67 3PX 0.00087 0.00066 -0.00008 -0.00159 0.00001 68 3PY 0.00010 0.00012 0.00078 0.00010 0.00000 69 3PZ -0.00287 -0.00091 -0.00025 -0.00184 0.00002 70 4XX -0.00012 -0.00005 -0.00001 -0.00027 0.00000 71 4YY -0.00010 -0.00006 0.00000 -0.00017 0.00000 72 4ZZ 0.00040 0.00025 0.00002 0.00071 0.00000 73 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 74 4XZ -0.00006 0.00000 0.00000 -0.00004 0.00000 75 4YZ 0.00000 0.00000 -0.00004 0.00001 0.00000 76 6 H 1S 0.00008 0.00001 0.00003 0.00023 0.00000 77 2S 0.00138 0.00043 0.00029 0.00297 0.00000 78 7 C 1S 0.00001 0.00002 0.00000 0.00002 0.00000 79 2S -0.00034 -0.00059 -0.00024 -0.00050 0.00000 80 2PX -0.00026 -0.00003 -0.00025 -0.00038 0.00000 81 2PY -0.00036 0.00019 0.00007 -0.00056 0.00000 82 2PZ -0.00050 -0.00098 -0.00072 -0.00039 0.00000 83 3S -0.00327 -0.00256 -0.00119 -0.00320 0.00001 84 3PX -0.00104 0.00051 -0.00096 -0.00069 0.00000 85 3PY -0.00200 0.00116 -0.00002 -0.00156 0.00001 86 3PZ -0.00107 -0.00154 -0.00083 -0.00074 0.00001 87 4XX -0.00001 0.00000 -0.00004 0.00000 0.00000 88 4YY 0.00001 -0.00003 0.00003 -0.00003 0.00000 89 4ZZ 0.00003 0.00008 0.00000 0.00007 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 92 4YZ -0.00001 0.00002 0.00001 -0.00002 0.00000 93 8 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 94 2S 0.00015 0.00027 0.00018 0.00022 0.00000 95 9 H 1S 0.00016 0.00000 0.00036 0.00000 0.00000 96 2S 0.00175 0.00000 0.00338 -0.00001 0.00000 97 10 H 1S -0.00403 -0.00001 0.00011 -0.00190 0.00000 98 2S -0.01416 -0.00006 -0.00186 -0.00537 0.00004 99 11 C 1S 0.00001 0.00004 0.00000 0.00001 0.00000 100 2S -0.00032 -0.00082 -0.00019 -0.00024 0.00000 101 2PX -0.00065 -0.00038 -0.00037 -0.00063 0.00000 102 2PY -0.00025 0.00020 0.00006 -0.00045 0.00000 103 2PZ -0.00035 -0.00116 -0.00058 -0.00001 0.00000 104 3S -0.00325 -0.00537 -0.00120 -0.00133 0.00002 105 3PX -0.00239 -0.00034 -0.00114 -0.00124 0.00001 106 3PY -0.00143 0.00191 -0.00001 -0.00146 0.00001 107 3PZ -0.00097 -0.00176 -0.00099 -0.00015 0.00001 108 4XX -0.00002 -0.00002 -0.00005 0.00000 0.00000 109 4YY 0.00002 -0.00004 0.00003 -0.00002 0.00000 110 4ZZ 0.00003 0.00012 0.00002 0.00004 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 112 4XZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 113 4YZ -0.00001 0.00002 0.00001 -0.00002 0.00000 114 12 H 1S 0.00000 0.00002 0.00001 0.00000 0.00000 115 2S 0.00014 0.00052 0.00021 0.00003 0.00000 116 13 H 1S 0.00006 -0.00003 -0.00002 0.00008 0.00000 117 2S 0.00072 0.00104 -0.00027 0.00050 0.00000 118 14 C 1S 0.00005 0.00010 0.00000 0.00011 0.00000 119 2S -0.00043 -0.00166 -0.00006 -0.00114 0.00000 120 2PX 0.00016 -0.00029 -0.00009 -0.00013 0.00000 121 2PY -0.00002 0.00003 0.00005 -0.00005 0.00000 122 2PZ -0.00170 -0.00116 -0.00018 -0.00212 0.00001 123 3S 0.00186 -0.00884 -0.00024 -0.00139 0.00007 124 3PX 0.00145 -0.00023 -0.00013 -0.00043 0.00002 125 3PY 0.00009 0.00028 0.00044 0.00001 0.00000 126 3PZ -0.00248 -0.00032 -0.00030 -0.00166 0.00013 127 4XX -0.00007 -0.00006 -0.00001 -0.00015 0.00000 128 4YY -0.00007 -0.00010 0.00000 -0.00009 0.00000 129 4ZZ 0.00024 0.00029 0.00002 0.00036 0.00000 130 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 131 4XZ 0.00007 0.00004 0.00000 0.00014 0.00000 132 4YZ 0.00000 0.00000 -0.00003 0.00000 0.00000 133 15 H 1S 0.00006 0.00002 0.00003 0.00016 0.00000 134 2S 0.00106 0.00090 0.00031 0.00208 -0.00001 135 16 H 1S -0.00029 -0.00045 -0.00003 -0.00037 0.00000 136 2S -0.00196 0.00107 -0.00003 -0.00186 0.00002 137 17 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 138 2S -0.00008 -0.00004 0.00000 -0.00013 0.00000 139 2PX 0.00019 -0.00004 -0.00004 0.00022 0.00000 140 2PY 0.00002 -0.00003 0.00002 0.00003 0.00000 141 2PZ 0.00034 0.00017 -0.00003 0.00031 0.00000 142 3S -0.00080 -0.00072 0.00000 -0.00119 0.00000 143 3PX 0.00178 0.00000 -0.00020 0.00139 0.00001 144 3PY 0.00010 -0.00036 0.00015 0.00008 0.00000 145 3PZ 0.00261 0.00117 -0.00015 0.00138 0.00000 146 4XX 0.00001 0.00000 -0.00001 0.00001 0.00000 147 4YY 0.00001 -0.00003 0.00000 0.00001 0.00000 148 4ZZ 0.00002 0.00004 0.00001 0.00003 0.00000 149 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 150 4XZ 0.00001 0.00003 0.00000 0.00000 0.00000 151 4YZ 0.00001 0.00000 0.00000 0.00001 0.00000 152 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00001 0.00000 0.00000 0.00002 0.00000 154 2PX 0.00000 -0.00001 -0.00002 0.00002 0.00000 155 2PY 0.00000 -0.00001 -0.00002 0.00000 0.00000 156 2PZ -0.00002 -0.00002 -0.00001 -0.00001 0.00000 157 3S 0.00005 -0.00014 -0.00006 0.00012 0.00000 158 3PX -0.00009 -0.00002 -0.00019 0.00008 0.00000 159 3PY 0.00008 -0.00032 -0.00012 0.00005 0.00000 160 3PZ -0.00017 0.00001 -0.00008 -0.00003 0.00000 161 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 162 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 168 2S 0.00004 -0.00026 0.00000 0.00003 0.00000 169 2PX 0.00008 -0.00019 -0.00002 0.00006 0.00000 170 2PY 0.00003 0.00002 -0.00001 0.00003 0.00000 171 2PZ -0.00004 -0.00018 0.00000 -0.00001 0.00000 172 3S 0.00023 -0.00196 -0.00001 0.00014 0.00000 173 3PX 0.00058 0.00314 0.00000 0.00037 0.00000 174 3PY 0.00019 0.00010 0.00003 0.00010 0.00000 175 3PZ 0.00005 -0.00161 0.00003 -0.00001 0.00001 176 4XX 0.00001 0.00005 0.00000 0.00001 0.00000 177 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 178 4ZZ -0.00001 -0.00002 0.00000 -0.00001 0.00000 179 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00003 0.00029 0.00001 0.00003 0.00000 184 21 H 1S -0.00010 -0.00034 0.00000 -0.00001 0.00000 185 2S -0.00158 0.00294 -0.00009 -0.00007 0.00002 186 22 H 1S -0.00327 0.00001 -0.00370 -0.00026 0.00000 187 2S -0.01078 0.00001 -0.01358 -0.00216 0.00011 188 23 H 1S 0.04396 0.00013 0.01313 0.02926 -0.00071 189 2S 0.03312 0.00012 0.00975 0.02794 -0.00075 11 12 13 14 15 11 4YY 0.00087 12 4ZZ -0.00017 0.00126 13 4XY 0.00000 0.00000 0.00068 14 4XZ 0.00000 0.00000 0.00000 0.00030 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00167 16 2 C 1S 0.00000 -0.00008 0.00000 0.00000 -0.00006 17 2S -0.00024 0.00180 0.00001 0.00002 0.00096 18 2PX 0.00000 0.00004 0.00022 0.00100 0.00002 19 2PY -0.00010 0.00148 0.00000 0.00002 0.00001 20 2PZ -0.00058 0.00034 0.00002 0.00003 0.00180 21 3S -0.00047 0.00247 0.00000 0.00000 0.00061 22 3PX 0.00000 0.00002 0.00013 0.00052 0.00000 23 3PY -0.00043 0.00082 0.00000 0.00000 0.00009 24 3PZ -0.00084 0.00023 0.00001 0.00001 0.00027 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 26 4YY 0.00002 -0.00013 0.00000 0.00000 0.00000 27 4ZZ -0.00007 0.00009 0.00000 0.00000 -0.00006 28 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 29 4XZ 0.00000 0.00000 -0.00006 -0.00005 0.00000 30 4YZ 0.00000 -0.00006 0.00000 0.00000 0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00000 0.00000 0.00003 33 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 34 2PY 0.00004 0.00000 0.00000 0.00000 0.00008 35 2PZ 0.00003 0.00000 0.00000 0.00000 0.00009 36 3S 0.00005 0.00004 0.00000 0.00000 0.00022 37 3PX 0.00000 0.00000 0.00003 -0.00002 0.00000 38 3PY 0.00010 0.00009 0.00000 0.00000 0.00020 39 3PZ 0.00010 0.00007 0.00000 0.00000 0.00016 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00032 0.00000 0.00000 0.00000 0.00000 47 2S 0.00361 -0.00078 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00276 0.00000 0.00000 49 2PY 0.00208 -0.00178 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00271 51 3S 0.00356 -0.00208 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00166 0.00000 0.00000 53 3PY 0.00071 -0.00195 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00065 55 4XX -0.00007 0.00001 0.00000 0.00000 0.00000 56 4YY -0.00004 -0.00001 0.00000 0.00000 0.00000 57 4ZZ -0.00001 0.00004 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00018 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 -0.00041 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00001 0.00000 63 2PX 0.00000 0.00003 0.00000 0.00001 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00005 0.00000 0.00005 0.00000 66 3S -0.00006 0.00012 0.00000 0.00006 0.00000 67 3PX -0.00004 0.00013 0.00000 0.00001 -0.00001 68 3PY 0.00000 0.00000 0.00002 0.00000 -0.00004 69 3PZ -0.00008 0.00017 0.00000 0.00013 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 78 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S 0.00003 -0.00003 -0.00001 0.00001 -0.00001 84 3PX -0.00001 0.00001 0.00000 0.00000 -0.00003 85 3PY 0.00003 -0.00006 0.00001 0.00000 0.00001 86 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 87 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 -0.00001 0.00000 0.00000 -0.00001 97 10 H 1S 0.00006 -0.00002 0.00000 0.00000 0.00006 98 2S 0.00069 -0.00051 0.00000 0.00000 0.00017 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00003 -0.00003 -0.00002 0.00001 -0.00001 105 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 106 3PY 0.00003 -0.00005 0.00001 -0.00001 0.00000 107 3PZ -0.00001 0.00000 0.00001 0.00000 -0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00001 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00001 0.00000 120 2PX 0.00000 0.00003 0.00000 0.00003 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00002 0.00000 0.00004 0.00000 123 3S -0.00007 0.00004 0.00001 0.00010 0.00000 124 3PX -0.00005 0.00018 0.00000 0.00009 -0.00001 125 3PY 0.00000 0.00000 0.00003 0.00000 -0.00004 126 3PZ -0.00007 0.00002 0.00000 0.00014 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00001 0.00000 -0.00001 -0.00003 0.00000 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 143 3PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 174 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00001 0.00001 0.00000 0.00000 186 22 H 1S 0.00002 0.00001 0.00000 0.00000 0.00009 187 2S -0.00019 0.00025 0.00000 0.00000 0.00039 188 23 H 1S -0.00051 0.00255 0.00002 0.00003 0.00388 189 2S -0.00071 0.00263 0.00000 0.00001 0.00086 16 17 18 19 20 16 2 C 1S 2.05297 17 2S -0.01121 0.30955 18 2PX 0.00000 0.00000 0.38625 19 2PY 0.00000 0.00000 0.00000 0.41093 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38916 21 3S -0.04033 0.24198 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09287 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09169 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09591 25 4XX -0.00108 -0.00526 0.00000 0.00000 0.00000 26 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 27 4ZZ -0.00110 -0.00461 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00005 0.00000 -0.00013 0.00000 33 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 34 2PY 0.00000 -0.00013 0.00000 -0.00027 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 36 3S 0.00011 -0.00078 0.00000 -0.00078 0.00000 37 3PX 0.00000 0.00000 -0.00092 0.00000 0.00000 38 3PY 0.00016 -0.00021 0.00000 0.00275 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00065 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00020 48 2PX 0.00000 0.00000 -0.00008 0.00000 0.00000 49 2PY 0.00000 -0.00027 0.00000 -0.00049 -0.00040 50 2PZ 0.00000 -0.00009 0.00000 -0.00008 -0.00012 51 3S -0.00003 -0.00100 0.00005 -0.00488 0.00031 52 3PX 0.00000 -0.00001 -0.00137 -0.00001 0.00001 53 3PY 0.00006 -0.00213 0.00001 -0.00454 0.00090 54 3PZ -0.00007 -0.00048 0.00002 -0.00033 0.00056 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00001 0.00000 0.00004 0.00003 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 0.00003 0.00000 0.00008 0.00009 61 5 C 1S 0.00000 -0.00014 -0.00068 -0.00013 -0.00033 62 2S -0.00015 0.00373 0.01500 0.00263 0.00774 63 2PX -0.00057 0.01179 0.01888 0.00670 0.01836 64 2PY -0.00012 0.00262 0.00776 -0.00075 0.00385 65 2PZ -0.00039 0.00800 0.02103 0.00368 0.00376 66 3S 0.00079 0.00407 0.01666 0.00504 0.00745 67 3PX 0.00008 0.00357 0.00220 0.00367 0.01181 68 3PY -0.00019 0.00122 0.00478 0.00092 0.00280 69 3PZ -0.00018 0.00645 0.01032 0.00190 -0.00149 70 4XX -0.00003 0.00083 -0.00066 0.00042 0.00134 71 4YY 0.00000 -0.00021 -0.00033 -0.00001 -0.00018 72 4ZZ 0.00000 -0.00007 0.00013 0.00008 -0.00043 73 4XY -0.00002 0.00039 0.00044 0.00012 0.00044 74 4XZ -0.00006 0.00115 0.00148 0.00048 0.00020 75 4YZ -0.00001 0.00019 0.00031 0.00008 0.00004 76 6 H 1S 0.00000 -0.00015 -0.00017 0.00000 -0.00046 77 2S 0.00021 -0.00293 -0.00266 -0.00002 -0.00757 78 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 -0.00003 -0.00005 -0.00010 -0.00003 80 2PX 0.00000 -0.00003 0.00000 -0.00004 -0.00002 81 2PY 0.00000 -0.00013 -0.00017 -0.00031 -0.00008 82 2PZ 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 83 3S -0.00001 -0.00119 -0.00018 -0.00351 -0.00020 84 3PX 0.00000 -0.00025 0.00005 -0.00028 -0.00044 85 3PY 0.00007 -0.00204 -0.00119 -0.00385 -0.00054 86 3PZ -0.00001 -0.00033 0.00012 -0.00007 -0.00007 87 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00009 0.00009 0.00016 0.00018 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00003 0.00000 0.00008 0.00000 97 10 H 1S -0.00181 0.02868 0.00002 0.09906 0.00009 98 2S -0.00123 0.01170 0.00001 0.06337 0.00010 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00002 -0.00004 -0.00009 -0.00002 101 2PX 0.00000 -0.00005 -0.00003 -0.00006 -0.00002 102 2PY 0.00000 -0.00011 -0.00018 -0.00028 -0.00004 103 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 104 3S -0.00001 -0.00088 -0.00011 -0.00362 -0.00032 105 3PX 0.00000 -0.00076 -0.00016 -0.00068 -0.00034 106 3PY 0.00006 -0.00184 -0.00214 -0.00406 -0.00036 107 3PZ 0.00000 -0.00017 -0.00016 -0.00012 -0.00004 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00008 0.00006 0.00014 0.00013 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00009 0.00015 0.00014 0.00000 118 14 C 1S 0.00000 -0.00011 -0.00073 -0.00012 -0.00019 119 2S -0.00013 0.00313 0.01492 0.00237 0.00424 120 2PX -0.00072 0.01613 0.03453 0.00738 0.01316 121 2PY -0.00010 0.00226 0.00790 -0.00065 0.00211 122 2PZ -0.00019 0.00421 0.01342 0.00200 -0.00012 123 3S 0.00085 -0.00009 0.02605 0.00557 0.00573 124 3PX -0.00051 0.01228 0.01374 0.00465 0.00861 125 3PY -0.00014 0.00104 0.00563 0.00063 0.00152 126 3PZ -0.00010 0.00265 0.01014 0.00112 -0.00208 127 4XX -0.00004 0.00109 -0.00020 0.00060 0.00118 128 4YY 0.00000 -0.00016 -0.00034 -0.00001 -0.00009 129 4ZZ 0.00000 -0.00012 -0.00013 0.00002 -0.00012 130 4XY -0.00002 0.00046 0.00067 0.00013 0.00030 131 4XZ -0.00003 0.00072 0.00111 0.00027 -0.00003 132 4YZ -0.00001 0.00012 0.00030 0.00004 0.00000 133 15 H 1S 0.00000 -0.00012 -0.00017 0.00000 -0.00031 134 2S 0.00013 -0.00230 -0.00219 -0.00002 -0.00563 135 16 H 1S 0.00000 -0.00013 -0.00047 0.00000 0.00000 136 2S 0.00012 -0.00220 -0.00737 0.00000 0.00006 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 139 2PX 0.00000 -0.00003 -0.00020 0.00000 -0.00001 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 142 3S 0.00001 -0.00043 -0.00200 0.00001 0.00007 143 3PX 0.00005 -0.00152 -0.00521 -0.00004 -0.00015 144 3PY 0.00000 -0.00004 -0.00006 -0.00004 -0.00001 145 3PZ 0.00001 -0.00023 -0.00077 -0.00002 0.00031 146 4XX 0.00000 0.00001 0.00008 0.00000 0.00001 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 159 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S 0.00000 0.00004 0.00017 0.00002 0.00000 173 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 174 3PY 0.00000 -0.00001 0.00009 0.00000 0.00000 175 3PZ 0.00000 0.00001 0.00003 0.00000 0.00003 176 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00003 0.00007 0.00001 -0.00003 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00010 0.00000 0.00017 0.00034 188 23 H 1S 0.00000 -0.00010 0.00000 0.00000 -0.00048 189 2S 0.00015 -0.00208 -0.00005 0.00000 -0.00879 21 22 23 24 25 21 3S 0.38163 22 3PX 0.00000 0.07566 23 3PY 0.00000 0.00000 0.08385 24 3PZ 0.00000 0.00000 0.00000 0.08323 25 4XX -0.00487 0.00000 0.00000 0.00000 0.00139 26 4YY 0.00229 0.00000 0.00000 0.00000 -0.00021 27 4ZZ -0.00415 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00011 0.00000 0.00016 0.00000 0.00000 32 2S -0.00078 0.00000 -0.00021 0.00000 0.00000 33 2PX 0.00000 -0.00092 0.00000 0.00000 0.00000 34 2PY -0.00078 0.00000 0.00275 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00065 0.00000 36 3S -0.00189 0.00000 0.00285 0.00000 -0.00002 37 3PX 0.00000 -0.00322 0.00000 0.00000 0.00000 38 3PY 0.00285 0.00000 0.01044 0.00000 -0.00004 39 3PZ 0.00000 0.00000 0.00000 -0.00112 0.00000 40 4XX -0.00002 0.00000 -0.00004 0.00000 0.00000 41 4YY 0.00001 0.00000 -0.00004 0.00000 0.00000 42 4ZZ -0.00002 0.00000 -0.00009 0.00000 0.00000 43 4XY 0.00000 -0.00005 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 -0.00006 0.00000 46 4 C 1S 0.00005 0.00000 0.00009 0.00012 0.00000 47 2S -0.00090 -0.00001 -0.00145 -0.00192 0.00000 48 2PX 0.00000 -0.00078 -0.00002 -0.00003 0.00000 49 2PY -0.00175 -0.00003 -0.00024 -0.00367 0.00000 50 2PZ -0.00140 -0.00001 -0.00009 -0.00081 0.00000 51 3S -0.00069 0.00009 -0.00819 -0.00021 -0.00006 52 3PX -0.00001 -0.00305 -0.00003 -0.00005 0.00000 53 3PY -0.00304 0.00000 -0.00219 -0.00061 -0.00018 54 3PZ -0.00188 0.00004 -0.00050 0.00006 -0.00001 55 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 56 4YY 0.00005 0.00000 0.00010 0.00010 0.00000 57 4ZZ 0.00004 0.00000 0.00009 0.00007 0.00000 58 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 60 4YZ 0.00022 0.00000 0.00020 0.00016 0.00000 61 5 C 1S 0.00033 -0.00041 -0.00008 -0.00057 -0.00003 62 2S 0.00179 0.00996 0.00170 0.00677 0.00073 63 2PX 0.01511 0.00395 0.00429 0.01059 -0.00018 64 2PY 0.00292 0.00511 -0.00082 0.00399 0.00038 65 2PZ 0.01534 0.01220 0.00336 -0.00269 0.00093 66 3S -0.01268 0.00673 0.00127 0.00431 0.00128 67 3PX -0.00874 -0.00148 0.00027 0.00650 0.00046 68 3PY 0.00207 0.00447 -0.00079 0.00323 0.00025 69 3PZ 0.00909 0.00686 0.00139 -0.00342 0.00069 70 4XX 0.00339 -0.00050 0.00071 0.00168 0.00005 71 4YY -0.00069 -0.00035 -0.00027 -0.00055 -0.00004 72 4ZZ -0.00171 0.00013 -0.00038 -0.00081 -0.00004 73 4XY 0.00019 0.00003 0.00024 0.00015 -0.00002 74 4XZ 0.00115 0.00014 0.00027 -0.00007 -0.00007 75 4YZ 0.00014 0.00013 0.00007 0.00000 0.00001 76 6 H 1S -0.00516 -0.00169 -0.00020 -0.00321 0.00000 77 2S -0.02131 -0.00521 -0.00050 -0.01411 -0.00016 78 7 C 1S 0.00002 0.00003 0.00004 0.00003 0.00000 79 2S -0.00064 -0.00077 -0.00096 -0.00049 0.00000 80 2PX 0.00017 -0.00007 0.00082 -0.00022 0.00000 81 2PY -0.00188 -0.00152 -0.00062 -0.00172 -0.00001 82 2PZ -0.00046 -0.00079 0.00046 0.00003 0.00000 83 3S -0.00333 0.00012 -0.00546 -0.00107 -0.00006 84 3PX -0.00019 -0.00005 0.00022 -0.00105 -0.00004 85 3PY -0.00566 -0.00161 -0.00259 -0.00266 -0.00013 86 3PZ -0.00162 -0.00067 0.00016 -0.00035 0.00002 87 4XX 0.00003 0.00003 0.00015 0.00004 0.00000 88 4YY -0.00002 -0.00004 -0.00001 -0.00006 0.00000 89 4ZZ -0.00001 0.00004 -0.00012 0.00001 0.00000 90 4XY 0.00004 0.00002 0.00008 0.00004 0.00000 91 4XZ 0.00001 0.00000 0.00004 0.00000 0.00000 92 4YZ 0.00007 0.00008 0.00006 -0.00001 0.00000 93 8 H 1S 0.00007 0.00010 -0.00007 0.00009 0.00000 94 2S 0.00067 0.00078 -0.00036 0.00106 0.00001 95 9 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 96 2S 0.00025 0.00000 -0.00016 0.00000 0.00000 97 10 H 1S 0.04008 -0.00002 0.05161 0.00000 -0.00102 98 2S 0.02191 0.00000 0.04830 0.00010 -0.00251 99 11 C 1S 0.00001 0.00003 0.00006 0.00001 0.00000 100 2S -0.00020 -0.00060 -0.00092 -0.00019 0.00000 101 2PX 0.00019 -0.00026 0.00163 -0.00046 0.00000 102 2PY -0.00063 -0.00214 -0.00083 -0.00054 -0.00001 103 2PZ 0.00004 -0.00042 0.00046 -0.00010 0.00000 104 3S -0.00237 -0.00061 -0.00770 -0.00116 -0.00007 105 3PX -0.00003 -0.00003 0.00167 -0.00120 0.00000 106 3PY -0.00207 -0.00462 -0.00357 -0.00075 -0.00020 107 3PZ -0.00003 -0.00083 0.00040 -0.00056 0.00000 108 4XX 0.00000 0.00001 0.00008 0.00001 0.00000 109 4YY 0.00002 -0.00003 0.00003 -0.00002 0.00000 110 4ZZ -0.00002 0.00004 -0.00008 0.00001 0.00000 111 4XY 0.00003 0.00005 0.00003 0.00004 0.00000 112 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 113 4YZ 0.00002 0.00005 0.00001 -0.00001 0.00000 114 12 H 1S 0.00000 0.00011 -0.00010 0.00001 0.00000 115 2S -0.00001 0.00071 -0.00042 0.00046 0.00001 116 13 H 1S 0.00000 0.00010 -0.00008 0.00001 0.00000 117 2S 0.00020 0.00088 -0.00001 0.00006 0.00000 118 14 C 1S 0.00011 -0.00085 -0.00028 -0.00016 -0.00005 119 2S 0.00171 0.01067 0.00247 0.00252 0.00116 120 2PX 0.01476 0.01004 0.00194 0.00712 -0.00043 121 2PY 0.00097 0.00580 -0.00111 0.00147 0.00061 122 2PZ 0.00464 0.00899 0.00093 -0.00133 0.00105 123 3S -0.02238 0.01887 0.00289 0.00113 0.00231 124 3PX 0.00107 0.00056 0.00016 0.00486 -0.00013 125 3PY -0.00094 0.00490 0.00000 0.00117 0.00051 126 3PZ -0.00084 0.00826 -0.00001 -0.00056 0.00086 127 4XX 0.00178 0.00007 0.00042 0.00084 0.00009 128 4YY -0.00030 -0.00051 -0.00029 -0.00014 -0.00004 129 4ZZ -0.00059 -0.00017 -0.00002 -0.00039 -0.00004 130 4XY 0.00019 0.00010 0.00026 0.00009 -0.00004 131 4XZ 0.00035 0.00014 0.00003 0.00007 -0.00008 132 4YZ 0.00005 0.00011 0.00007 0.00001 0.00002 133 15 H 1S -0.00198 -0.00198 0.00001 -0.00129 -0.00001 134 2S -0.00854 -0.00474 -0.00007 -0.00757 -0.00031 135 16 H 1S -0.00121 -0.00252 0.00010 -0.00005 0.00011 136 2S -0.00228 -0.01042 0.00026 0.00007 0.00071 137 17 O 1S -0.00001 -0.00003 -0.00001 0.00001 0.00000 138 2S 0.00031 0.00031 0.00010 -0.00007 0.00000 139 2PX -0.00308 -0.00290 -0.00023 -0.00031 0.00002 140 2PY -0.00006 0.00012 -0.00030 -0.00003 0.00000 141 2PZ -0.00088 -0.00023 -0.00007 0.00065 0.00000 142 3S -0.00017 -0.00030 0.00038 -0.00035 0.00006 143 3PX -0.01746 -0.01020 -0.00093 -0.00109 0.00062 144 3PY -0.00031 0.00039 -0.00137 -0.00010 -0.00001 145 3PZ -0.00468 -0.00121 -0.00027 0.00400 0.00004 146 4XX -0.00009 0.00036 0.00000 0.00001 0.00001 147 4YY 0.00012 -0.00014 0.00000 0.00003 0.00000 148 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 149 4XY 0.00002 0.00003 -0.00007 0.00000 0.00000 150 4XZ -0.00001 0.00002 0.00000 0.00001 0.00000 151 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 152 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00002 0.00000 -0.00001 0.00000 0.00000 154 2PX -0.00001 0.00002 -0.00005 0.00001 0.00000 155 2PY 0.00000 0.00005 0.00002 0.00001 0.00000 156 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 157 3S -0.00035 -0.00011 -0.00010 -0.00009 0.00000 158 3PX 0.00006 0.00019 -0.00026 0.00003 0.00000 159 3PY -0.00002 0.00042 0.00018 0.00006 0.00000 160 3PZ -0.00005 0.00000 -0.00012 0.00012 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 164 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00002 0.00002 -0.00004 -0.00001 0.00000 169 2PX 0.00013 0.00000 -0.00002 -0.00003 0.00000 170 2PY -0.00002 -0.00002 -0.00003 0.00000 0.00000 171 2PZ 0.00000 0.00001 -0.00001 0.00001 0.00000 172 3S 0.00029 0.00056 -0.00008 -0.00005 0.00000 173 3PX -0.00023 -0.00015 -0.00041 -0.00006 0.00000 174 3PY -0.00052 0.00027 0.00000 0.00001 -0.00001 175 3PZ 0.00010 0.00009 0.00003 0.00031 0.00000 176 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 177 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 178 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 179 4XY -0.00001 -0.00002 -0.00001 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S -0.00021 -0.00012 -0.00008 -0.00001 0.00000 184 21 H 1S 0.00007 -0.00001 0.00006 -0.00003 0.00000 185 2S 0.00185 0.00020 0.00093 -0.00050 -0.00001 186 22 H 1S 0.00007 0.00000 0.00004 0.00020 0.00000 187 2S 0.00116 0.00001 0.00093 0.00243 0.00000 188 23 H 1S -0.00250 0.00000 -0.00001 -0.00399 0.00000 189 2S -0.00934 -0.00004 -0.00001 -0.01569 0.00020 26 27 28 29 30 26 4YY 0.00185 27 4ZZ -0.00024 0.00140 28 4XY 0.00000 0.00000 0.00063 29 4XZ 0.00000 0.00000 0.00000 0.00119 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00001 -0.00002 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 38 3PY -0.00004 -0.00009 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00003 -0.00001 0.00000 0.00000 0.00002 48 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 49 2PY 0.00009 -0.00001 0.00000 0.00000 0.00010 50 2PZ 0.00002 0.00000 0.00000 0.00000 0.00001 51 3S 0.00038 -0.00010 0.00000 0.00000 0.00011 52 3PX 0.00000 0.00001 0.00003 0.00021 0.00000 53 3PY 0.00052 -0.00010 0.00000 0.00000 0.00016 54 3PZ 0.00002 0.00003 0.00000 0.00000 0.00004 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00001 62 2S -0.00020 0.00007 0.00040 0.00121 0.00023 63 2PX -0.00038 -0.00006 0.00038 0.00107 0.00042 64 2PY -0.00001 0.00017 0.00010 0.00052 0.00006 65 2PZ -0.00009 -0.00036 0.00052 0.00015 0.00010 66 3S -0.00096 0.00030 0.00023 0.00074 0.00011 67 3PX -0.00087 0.00017 0.00002 0.00010 0.00013 68 3PY -0.00018 0.00005 0.00012 0.00016 0.00004 69 3PZ -0.00022 -0.00048 0.00012 -0.00002 -0.00001 70 4XX -0.00002 -0.00007 -0.00003 -0.00005 0.00002 71 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 72 4ZZ -0.00002 0.00003 -0.00002 0.00000 -0.00001 73 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 74 4XZ -0.00001 0.00000 0.00005 0.00004 0.00001 75 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 76 6 H 1S 0.00000 0.00007 0.00000 0.00003 0.00000 77 2S -0.00017 0.00076 -0.00001 -0.00002 -0.00002 78 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00001 0.00000 0.00000 0.00000 0.00000 80 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PY 0.00005 -0.00001 0.00003 0.00000 0.00002 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S 0.00029 -0.00006 0.00004 0.00001 0.00003 84 3PX 0.00002 0.00003 0.00000 0.00000 0.00000 85 3PY 0.00046 -0.00015 0.00009 -0.00003 0.00006 86 3PZ -0.00001 0.00000 0.00002 0.00000 0.00000 87 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00771 -0.00110 0.00001 0.00000 0.00002 98 2S 0.00690 -0.00276 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00001 0.00000 0.00001 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00004 0.00000 0.00004 0.00000 0.00001 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00030 -0.00007 0.00005 0.00002 0.00001 105 3PX 0.00003 -0.00002 0.00001 0.00001 0.00000 106 3PY 0.00049 -0.00012 0.00014 -0.00004 0.00004 107 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 -0.00002 -0.00004 -0.00001 119 2S -0.00021 -0.00015 0.00043 0.00080 0.00013 120 2PX -0.00022 -0.00017 0.00070 0.00116 0.00035 121 2PY -0.00001 0.00005 0.00014 0.00031 0.00003 122 2PZ -0.00008 -0.00012 0.00030 -0.00003 0.00001 123 3S -0.00118 -0.00022 0.00029 0.00063 0.00008 124 3PX -0.00056 -0.00002 0.00012 0.00020 0.00010 125 3PY -0.00020 -0.00005 0.00019 0.00013 0.00003 126 3PZ -0.00017 -0.00040 0.00010 0.00009 -0.00001 127 4XX -0.00005 -0.00005 -0.00003 -0.00006 0.00002 128 4YY 0.00002 -0.00001 0.00000 -0.00001 0.00000 129 4ZZ -0.00001 0.00002 -0.00002 0.00000 0.00000 130 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00000 131 4XZ 0.00000 0.00000 0.00003 0.00001 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00005 0.00000 0.00005 0.00000 134 2S -0.00011 0.00070 -0.00001 0.00011 -0.00001 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00015 -0.00013 -0.00002 -0.00003 0.00000 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00001 0.00000 -0.00001 0.00000 143 3PX -0.00005 -0.00003 -0.00002 -0.00003 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 174 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00002 0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 189 2S -0.00021 0.00020 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05297 32 2S -0.01121 0.30955 33 2PX 0.00000 0.00000 0.38625 34 2PY 0.00000 0.00000 0.00000 0.41093 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38916 36 3S -0.04033 0.24198 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09287 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09169 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09591 40 4XX -0.00108 -0.00526 0.00000 0.00000 0.00000 41 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 42 4ZZ -0.00110 -0.00461 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 -0.00018 -0.00001 -0.00025 -0.00122 47 2S -0.00021 0.00513 0.00014 0.00463 0.02437 48 2PX -0.00001 0.00013 0.00348 0.00007 0.00044 49 2PY -0.00024 0.00492 0.00010 -0.00068 0.01765 50 2PZ -0.00110 0.02095 0.00043 0.01442 0.05343 51 3S 0.00091 0.00096 -0.00013 0.00839 0.02064 52 3PX -0.00001 0.00014 0.00201 0.00005 0.00011 53 3PY -0.00032 0.00241 0.00012 0.00031 0.01294 54 3PZ 0.00013 0.01071 -0.00006 0.00629 0.01256 55 4XX 0.00000 -0.00015 0.00000 -0.00008 -0.00042 56 4YY 0.00000 -0.00024 0.00000 -0.00010 -0.00058 57 4ZZ -0.00008 0.00180 0.00004 0.00148 0.00034 58 4XY 0.00000 0.00001 0.00022 0.00000 0.00002 59 4XZ 0.00000 0.00002 0.00100 0.00002 0.00003 60 4YZ -0.00006 0.00096 0.00002 0.00001 0.00180 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00003 -0.00005 -0.00010 -0.00003 63 2PX 0.00000 -0.00003 0.00000 -0.00004 -0.00002 64 2PY 0.00000 -0.00013 -0.00017 -0.00031 -0.00008 65 2PZ 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 66 3S -0.00001 -0.00119 -0.00018 -0.00351 -0.00020 67 3PX 0.00000 -0.00025 0.00005 -0.00028 -0.00044 68 3PY 0.00007 -0.00204 -0.00119 -0.00385 -0.00054 69 3PZ -0.00001 -0.00033 0.00012 -0.00007 -0.00007 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00009 0.00009 0.00016 0.00018 78 7 C 1S 0.00000 -0.00014 -0.00068 -0.00013 -0.00033 79 2S -0.00015 0.00373 0.01500 0.00263 0.00774 80 2PX -0.00057 0.01179 0.01888 0.00670 0.01836 81 2PY -0.00012 0.00262 0.00776 -0.00075 0.00385 82 2PZ -0.00039 0.00800 0.02103 0.00368 0.00376 83 3S 0.00079 0.00407 0.01666 0.00504 0.00745 84 3PX 0.00008 0.00357 0.00220 0.00367 0.01181 85 3PY -0.00019 0.00122 0.00478 0.00092 0.00280 86 3PZ -0.00018 0.00645 0.01032 0.00190 -0.00149 87 4XX -0.00003 0.00083 -0.00066 0.00042 0.00134 88 4YY 0.00000 -0.00021 -0.00033 -0.00001 -0.00018 89 4ZZ 0.00000 -0.00007 0.00013 0.00008 -0.00043 90 4XY -0.00002 0.00039 0.00044 0.00012 0.00044 91 4XZ -0.00006 0.00115 0.00148 0.00048 0.00020 92 4YZ -0.00001 0.00019 0.00031 0.00008 0.00004 93 8 H 1S 0.00000 -0.00015 -0.00017 0.00000 -0.00046 94 2S 0.00021 -0.00293 -0.00266 -0.00002 -0.00757 95 9 H 1S -0.00181 0.02868 0.00002 0.09906 0.00009 96 2S -0.00123 0.01170 0.00001 0.06337 0.00010 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00003 0.00000 0.00008 0.00000 99 11 C 1S 0.00000 -0.00011 -0.00073 -0.00012 -0.00019 100 2S -0.00013 0.00313 0.01492 0.00237 0.00424 101 2PX -0.00072 0.01613 0.03453 0.00738 0.01316 102 2PY -0.00010 0.00226 0.00790 -0.00065 0.00211 103 2PZ -0.00019 0.00421 0.01342 0.00200 -0.00012 104 3S 0.00085 -0.00009 0.02605 0.00557 0.00573 105 3PX -0.00051 0.01228 0.01374 0.00465 0.00861 106 3PY -0.00014 0.00104 0.00563 0.00063 0.00152 107 3PZ -0.00010 0.00265 0.01014 0.00112 -0.00208 108 4XX -0.00004 0.00109 -0.00020 0.00060 0.00118 109 4YY 0.00000 -0.00016 -0.00034 -0.00001 -0.00009 110 4ZZ 0.00000 -0.00012 -0.00013 0.00002 -0.00012 111 4XY -0.00002 0.00046 0.00067 0.00013 0.00030 112 4XZ -0.00003 0.00072 0.00111 0.00027 -0.00003 113 4YZ -0.00001 0.00012 0.00030 0.00004 0.00000 114 12 H 1S 0.00000 -0.00012 -0.00017 0.00000 -0.00031 115 2S 0.00013 -0.00230 -0.00219 -0.00002 -0.00563 116 13 H 1S 0.00000 -0.00013 -0.00047 0.00000 0.00000 117 2S 0.00012 -0.00220 -0.00737 0.00000 0.00006 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00002 -0.00004 -0.00009 -0.00002 120 2PX 0.00000 -0.00005 -0.00003 -0.00006 -0.00002 121 2PY 0.00000 -0.00011 -0.00018 -0.00028 -0.00004 122 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 123 3S -0.00001 -0.00088 -0.00011 -0.00362 -0.00032 124 3PX 0.00000 -0.00076 -0.00016 -0.00068 -0.00034 125 3PY 0.00006 -0.00184 -0.00214 -0.00406 -0.00036 126 3PZ 0.00000 -0.00017 -0.00016 -0.00012 -0.00004 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00008 0.00006 0.00014 0.00013 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00009 0.00015 0.00014 0.00000 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 144 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 154 2PX 0.00000 -0.00003 -0.00020 0.00000 -0.00001 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 157 3S 0.00001 -0.00043 -0.00200 0.00001 0.00007 158 3PX 0.00005 -0.00152 -0.00521 -0.00004 -0.00015 159 3PY 0.00000 -0.00004 -0.00006 -0.00004 -0.00001 160 3PZ 0.00001 -0.00023 -0.00077 -0.00002 0.00031 161 4XX 0.00000 0.00001 0.00008 0.00000 0.00001 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S 0.00000 0.00004 0.00017 0.00002 0.00000 173 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 174 3PY 0.00000 -0.00001 0.00009 0.00000 0.00000 175 3PZ 0.00000 0.00001 0.00003 0.00000 0.00003 176 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00003 0.00007 0.00001 -0.00003 186 22 H 1S 0.00000 -0.00010 0.00000 0.00000 -0.00048 187 2S 0.00015 -0.00208 -0.00005 0.00000 -0.00879 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00010 0.00000 0.00017 0.00034 36 37 38 39 40 36 3S 0.38163 37 3PX 0.00000 0.07566 38 3PY 0.00000 0.00000 0.08385 39 3PZ 0.00000 0.00000 0.00000 0.08323 40 4XX -0.00487 0.00000 0.00000 0.00000 0.00139 41 4YY 0.00229 0.00000 0.00000 0.00000 -0.00021 42 4ZZ -0.00415 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00042 -0.00001 -0.00057 -0.00148 0.00000 47 2S 0.00704 0.00009 0.00561 0.01735 -0.00032 48 2PX -0.00006 0.00436 -0.00007 0.00021 0.00001 49 2PY 0.00405 0.00007 -0.00177 0.01127 -0.00010 50 2PZ 0.02769 0.00015 0.00829 0.01598 -0.00068 51 3S -0.02336 -0.00021 0.00374 0.01533 -0.00044 52 3PX 0.00006 0.00314 -0.00004 -0.00005 -0.00002 53 3PY 0.00241 0.00009 -0.00099 0.00955 -0.00046 54 3PZ 0.00602 -0.00010 0.00218 0.00242 -0.00073 55 4XX -0.00041 -0.00001 -0.00017 -0.00037 0.00001 56 4YY -0.00047 0.00000 -0.00043 -0.00084 0.00000 57 4ZZ 0.00247 0.00002 0.00082 0.00023 0.00000 58 4XY 0.00000 0.00013 0.00000 0.00001 0.00000 59 4XZ 0.00000 0.00052 0.00000 0.00001 0.00000 60 4YZ 0.00061 0.00000 0.00009 0.00027 -0.00003 61 5 C 1S 0.00002 0.00003 0.00004 0.00003 0.00000 62 2S -0.00064 -0.00077 -0.00096 -0.00049 0.00000 63 2PX 0.00017 -0.00007 0.00082 -0.00022 0.00000 64 2PY -0.00188 -0.00152 -0.00062 -0.00172 -0.00001 65 2PZ -0.00046 -0.00079 0.00046 0.00003 0.00000 66 3S -0.00333 0.00012 -0.00546 -0.00107 -0.00006 67 3PX -0.00019 -0.00005 0.00022 -0.00106 -0.00004 68 3PY -0.00566 -0.00161 -0.00259 -0.00266 -0.00013 69 3PZ -0.00162 -0.00067 0.00016 -0.00035 0.00002 70 4XX 0.00003 0.00003 0.00015 0.00004 0.00000 71 4YY -0.00002 -0.00004 -0.00001 -0.00006 0.00000 72 4ZZ -0.00001 0.00004 -0.00012 0.00001 0.00000 73 4XY 0.00004 0.00002 0.00008 0.00004 0.00000 74 4XZ 0.00001 0.00000 0.00004 0.00000 0.00000 75 4YZ 0.00007 0.00008 0.00006 -0.00001 0.00000 76 6 H 1S 0.00007 0.00010 -0.00007 0.00009 0.00000 77 2S 0.00067 0.00078 -0.00036 0.00106 0.00001 78 7 C 1S 0.00033 -0.00041 -0.00008 -0.00057 -0.00003 79 2S 0.00179 0.00996 0.00170 0.00677 0.00073 80 2PX 0.01511 0.00395 0.00429 0.01059 -0.00018 81 2PY 0.00292 0.00511 -0.00082 0.00399 0.00038 82 2PZ 0.01534 0.01220 0.00336 -0.00269 0.00093 83 3S -0.01269 0.00673 0.00127 0.00431 0.00128 84 3PX -0.00874 -0.00148 0.00027 0.00650 0.00046 85 3PY 0.00207 0.00447 -0.00078 0.00323 0.00025 86 3PZ 0.00909 0.00686 0.00139 -0.00342 0.00069 87 4XX 0.00339 -0.00050 0.00071 0.00168 0.00005 88 4YY -0.00069 -0.00035 -0.00027 -0.00055 -0.00004 89 4ZZ -0.00171 0.00013 -0.00038 -0.00081 -0.00004 90 4XY 0.00019 0.00003 0.00024 0.00015 -0.00002 91 4XZ 0.00115 0.00014 0.00027 -0.00007 -0.00007 92 4YZ 0.00014 0.00013 0.00007 0.00000 0.00001 93 8 H 1S -0.00516 -0.00169 -0.00020 -0.00321 0.00000 94 2S -0.02131 -0.00521 -0.00050 -0.01411 -0.00016 95 9 H 1S 0.04008 -0.00002 0.05161 0.00000 -0.00102 96 2S 0.02191 0.00000 0.04830 0.00010 -0.00251 97 10 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 98 2S 0.00025 0.00000 -0.00016 0.00000 0.00000 99 11 C 1S 0.00011 -0.00085 -0.00028 -0.00016 -0.00005 100 2S 0.00171 0.01067 0.00247 0.00252 0.00116 101 2PX 0.01476 0.01004 0.00194 0.00712 -0.00043 102 2PY 0.00097 0.00580 -0.00111 0.00147 0.00061 103 2PZ 0.00464 0.00899 0.00093 -0.00133 0.00105 104 3S -0.02238 0.01887 0.00289 0.00113 0.00231 105 3PX 0.00107 0.00056 0.00016 0.00486 -0.00013 106 3PY -0.00094 0.00490 0.00000 0.00117 0.00051 107 3PZ -0.00084 0.00826 -0.00001 -0.00056 0.00086 108 4XX 0.00178 0.00007 0.00042 0.00084 0.00009 109 4YY -0.00030 -0.00051 -0.00029 -0.00014 -0.00004 110 4ZZ -0.00059 -0.00017 -0.00002 -0.00039 -0.00004 111 4XY 0.00019 0.00010 0.00026 0.00009 -0.00004 112 4XZ 0.00035 0.00014 0.00003 0.00007 -0.00008 113 4YZ 0.00005 0.00011 0.00007 0.00001 0.00002 114 12 H 1S -0.00198 -0.00198 0.00001 -0.00129 -0.00001 115 2S -0.00854 -0.00474 -0.00007 -0.00757 -0.00031 116 13 H 1S -0.00121 -0.00252 0.00010 -0.00005 0.00011 117 2S -0.00228 -0.01042 0.00026 0.00007 0.00071 118 14 C 1S 0.00001 0.00003 0.00006 0.00001 0.00000 119 2S -0.00020 -0.00060 -0.00092 -0.00019 0.00000 120 2PX 0.00019 -0.00026 0.00164 -0.00046 0.00000 121 2PY -0.00063 -0.00214 -0.00083 -0.00054 -0.00001 122 2PZ 0.00004 -0.00042 0.00046 -0.00010 0.00000 123 3S -0.00237 -0.00061 -0.00770 -0.00116 -0.00007 124 3PX -0.00003 -0.00003 0.00167 -0.00120 0.00000 125 3PY -0.00207 -0.00462 -0.00357 -0.00075 -0.00020 126 3PZ -0.00003 -0.00083 0.00040 -0.00056 0.00000 127 4XX 0.00000 0.00001 0.00008 0.00001 0.00000 128 4YY 0.00002 -0.00003 0.00003 -0.00002 0.00000 129 4ZZ -0.00002 0.00004 -0.00008 0.00001 0.00000 130 4XY 0.00003 0.00005 0.00003 0.00004 0.00000 131 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 132 4YZ 0.00002 0.00005 0.00001 -0.00001 0.00000 133 15 H 1S 0.00000 0.00011 -0.00010 0.00001 0.00000 134 2S -0.00001 0.00071 -0.00042 0.00046 0.00001 135 16 H 1S 0.00000 0.00010 -0.00008 0.00001 0.00000 136 2S 0.00020 0.00088 -0.00001 0.00006 0.00000 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00002 0.00000 -0.00001 0.00000 0.00000 139 2PX -0.00001 0.00002 -0.00005 0.00001 0.00000 140 2PY 0.00000 0.00005 0.00002 0.00001 0.00000 141 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 142 3S -0.00035 -0.00011 -0.00010 -0.00009 0.00000 143 3PX 0.00006 0.00019 -0.00026 0.00003 0.00000 144 3PY -0.00002 0.00042 0.00018 0.00006 0.00000 145 3PZ -0.00005 0.00000 -0.00012 0.00012 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 149 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 O 1S -0.00001 -0.00003 -0.00001 0.00001 0.00000 153 2S 0.00031 0.00031 0.00010 -0.00007 0.00000 154 2PX -0.00308 -0.00290 -0.00023 -0.00031 0.00002 155 2PY -0.00006 0.00012 -0.00030 -0.00003 0.00000 156 2PZ -0.00088 -0.00023 -0.00007 0.00065 0.00000 157 3S -0.00017 -0.00030 0.00038 -0.00035 0.00006 158 3PX -0.01746 -0.01020 -0.00093 -0.00109 0.00062 159 3PY -0.00031 0.00039 -0.00137 -0.00010 -0.00001 160 3PZ -0.00468 -0.00121 -0.00027 0.00400 0.00004 161 4XX -0.00009 0.00036 0.00000 0.00001 0.00001 162 4YY 0.00012 -0.00014 0.00000 0.00003 0.00000 163 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 164 4XY 0.00002 0.00003 -0.00007 0.00000 0.00000 165 4XZ -0.00001 0.00002 0.00000 0.00001 0.00000 166 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 167 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00002 0.00002 -0.00004 -0.00001 0.00000 169 2PX 0.00013 0.00000 -0.00002 -0.00003 0.00000 170 2PY -0.00002 -0.00002 -0.00003 0.00000 0.00000 171 2PZ 0.00000 0.00001 -0.00001 0.00001 0.00000 172 3S 0.00029 0.00056 -0.00008 -0.00005 0.00000 173 3PX -0.00023 -0.00015 -0.00041 -0.00006 0.00000 174 3PY -0.00053 0.00027 0.00000 0.00001 -0.00001 175 3PZ 0.00010 0.00009 0.00003 0.00031 0.00000 176 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 177 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 178 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 179 4XY -0.00001 -0.00002 -0.00001 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S -0.00021 -0.00012 -0.00008 -0.00001 0.00000 184 21 H 1S 0.00007 -0.00001 0.00006 -0.00003 0.00000 185 2S 0.00185 0.00020 0.00093 -0.00050 -0.00001 186 22 H 1S -0.00250 0.00000 -0.00001 -0.00399 0.00000 187 2S -0.00934 -0.00004 -0.00001 -0.01569 0.00020 188 23 H 1S 0.00007 0.00000 0.00004 0.00020 0.00000 189 2S 0.00116 0.00001 0.00093 0.00243 0.00000 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00024 0.00140 43 4XY 0.00000 0.00000 0.00063 44 4XZ 0.00000 0.00000 0.00000 0.00119 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 46 4 C 1S 0.00001 -0.00010 0.00000 0.00000 -0.00006 47 2S -0.00022 0.00209 0.00001 0.00003 0.00101 48 2PX 0.00000 0.00005 0.00020 0.00111 0.00002 49 2PY -0.00009 0.00148 0.00000 0.00002 0.00001 50 2PZ -0.00026 0.00077 0.00002 0.00005 0.00187 51 3S -0.00143 0.00323 0.00000 0.00001 0.00043 52 3PX 0.00000 0.00005 0.00013 0.00110 0.00000 53 3PY -0.00020 0.00096 0.00000 0.00000 -0.00004 54 3PZ -0.00065 0.00070 0.00000 0.00001 0.00019 55 4XX 0.00000 -0.00004 0.00000 0.00000 -0.00002 56 4YY 0.00002 -0.00007 0.00000 0.00000 0.00000 57 4ZZ -0.00013 0.00009 0.00000 0.00000 -0.00006 58 4XY 0.00000 0.00000 0.00000 -0.00006 0.00000 59 4XZ 0.00000 0.00000 0.00003 -0.00005 0.00000 60 4YZ 0.00000 -0.00006 0.00000 0.00000 0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00005 -0.00001 0.00003 0.00000 0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00029 -0.00006 0.00004 0.00001 0.00003 67 3PX 0.00002 0.00003 0.00000 0.00000 0.00000 68 3PY 0.00046 -0.00015 0.00009 -0.00003 0.00006 69 3PZ -0.00001 0.00000 0.00002 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00002 0.00000 0.00000 0.00000 0.00000 78 7 C 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00001 79 2S -0.00020 0.00007 0.00040 0.00121 0.00023 80 2PX -0.00038 -0.00006 0.00038 0.00107 0.00042 81 2PY -0.00001 0.00017 0.00010 0.00052 0.00006 82 2PZ -0.00009 -0.00036 0.00052 0.00015 0.00010 83 3S -0.00096 0.00030 0.00023 0.00074 0.00011 84 3PX -0.00087 0.00017 0.00002 0.00010 0.00013 85 3PY -0.00018 0.00005 0.00012 0.00016 0.00004 86 3PZ -0.00022 -0.00048 0.00012 -0.00002 -0.00001 87 4XX -0.00002 -0.00007 -0.00003 -0.00005 0.00002 88 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 89 4ZZ -0.00002 0.00003 -0.00002 0.00000 -0.00001 90 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 91 4XZ -0.00001 0.00000 0.00005 0.00004 0.00001 92 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 93 8 H 1S 0.00000 0.00007 0.00000 0.00003 0.00000 94 2S -0.00017 0.00076 -0.00001 -0.00002 -0.00002 95 9 H 1S 0.00771 -0.00110 0.00001 0.00000 0.00002 96 2S 0.00690 -0.00276 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 -0.00002 -0.00004 -0.00001 100 2S -0.00021 -0.00015 0.00043 0.00080 0.00013 101 2PX -0.00022 -0.00017 0.00070 0.00116 0.00035 102 2PY -0.00001 0.00005 0.00014 0.00031 0.00003 103 2PZ -0.00008 -0.00012 0.00030 -0.00003 0.00001 104 3S -0.00118 -0.00022 0.00028 0.00063 0.00008 105 3PX -0.00056 -0.00002 0.00012 0.00020 0.00010 106 3PY -0.00020 -0.00005 0.00019 0.00013 0.00003 107 3PZ -0.00017 -0.00040 0.00010 0.00009 -0.00001 108 4XX -0.00005 -0.00005 -0.00003 -0.00006 0.00002 109 4YY 0.00002 -0.00001 0.00000 -0.00001 0.00000 110 4ZZ -0.00001 0.00002 -0.00002 0.00000 0.00000 111 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00000 112 4XZ 0.00000 0.00000 0.00003 0.00001 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00005 0.00000 0.00005 0.00000 115 2S -0.00011 0.00070 -0.00001 0.00011 -0.00001 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00015 -0.00013 -0.00002 -0.00003 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00001 0.00000 0.00001 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00004 0.00000 0.00004 0.00000 0.00001 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00030 -0.00007 0.00005 0.00002 0.00001 124 3PX 0.00003 -0.00002 0.00001 0.00001 0.00000 125 3PY 0.00049 -0.00012 0.00014 -0.00004 0.00004 126 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 -0.00001 0.00000 -0.00001 0.00000 158 3PX -0.00005 -0.00003 -0.00002 -0.00003 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 174 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 187 2S -0.00021 0.00020 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00002 0.00001 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05401 47 2S -0.01372 0.32541 48 2PX 0.00000 0.00000 0.33893 49 2PY 0.00000 0.00000 0.00000 0.42653 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40320 51 3S -0.03117 0.21191 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13288 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07769 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.07430 55 4XX -0.00086 -0.01125 0.00000 0.00000 0.00000 56 4YY -0.00138 -0.00113 0.00000 0.00000 0.00000 57 4ZZ -0.00149 0.00043 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 63 2PX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 64 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 65 2PZ 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 66 3S 0.00001 -0.00036 -0.00050 -0.00005 -0.00081 67 3PX 0.00001 -0.00005 -0.00002 -0.00026 0.00002 68 3PY 0.00001 -0.00025 0.00030 0.00005 -0.00056 69 3PZ 0.00000 -0.00023 -0.00035 0.00000 -0.00054 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00002 0.00000 0.00000 78 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 80 2PX 0.00000 -0.00005 -0.00001 0.00000 -0.00020 81 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 82 2PZ 0.00000 -0.00017 0.00002 -0.00001 -0.00041 83 3S 0.00006 -0.00044 -0.00102 0.00000 -0.00141 84 3PX 0.00004 -0.00097 -0.00004 0.00002 -0.00280 85 3PY 0.00000 0.00005 0.00004 -0.00002 0.00013 86 3PZ 0.00016 -0.00128 0.00003 -0.00005 -0.00057 87 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 88 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4ZZ 0.00000 0.00002 0.00002 0.00000 0.00010 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00001 0.00001 0.00000 0.00003 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00011 0.00003 0.00002 0.00040 95 9 H 1S 0.00000 -0.00012 0.00000 -0.00037 -0.00018 96 2S 0.00012 -0.00190 -0.00002 -0.00509 -0.00233 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00013 0.00000 0.00045 0.00004 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00004 -0.00009 0.00000 -0.00013 101 2PX 0.00000 -0.00006 0.00001 0.00000 -0.00021 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 -0.00016 -0.00006 -0.00001 -0.00029 104 3S 0.00006 -0.00085 -0.00206 -0.00001 -0.00163 105 3PX 0.00006 -0.00091 -0.00001 0.00003 -0.00248 106 3PY 0.00000 0.00005 0.00011 -0.00001 0.00008 107 3PZ 0.00014 -0.00171 0.00055 -0.00007 -0.00122 108 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00002 0.00003 0.00000 0.00006 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00001 0.00002 0.00000 0.00006 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00012 0.00011 0.00002 0.00035 116 13 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 117 2S 0.00001 -0.00025 0.00004 0.00001 -0.00040 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 120 2PX 0.00000 0.00000 -0.00002 -0.00001 0.00000 121 2PY 0.00000 0.00000 0.00001 0.00000 -0.00002 122 2PZ 0.00000 0.00000 -0.00004 -0.00001 0.00000 123 3S 0.00001 -0.00030 -0.00104 -0.00010 -0.00041 124 3PX 0.00001 -0.00013 -0.00026 -0.00028 -0.00003 125 3PY 0.00001 -0.00024 0.00052 0.00005 -0.00059 126 3PZ 0.00000 -0.00008 -0.00044 -0.00002 -0.00017 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00004 0.00000 -0.00001 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00001 0.00014 -0.00005 0.00003 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 -0.00001 -0.00001 0.00000 143 3PX 0.00000 0.00000 0.00000 -0.00001 0.00001 144 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 -0.00004 -0.00011 0.00000 -0.00011 158 3PX 0.00000 -0.00012 -0.00017 0.00000 -0.00017 159 3PY 0.00000 -0.00001 -0.00003 0.00000 -0.00002 160 3PZ 0.00000 -0.00006 -0.00009 0.00000 0.00002 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S 0.00000 -0.00001 -0.00024 0.00000 0.00002 173 3PX 0.00000 0.00000 0.00070 0.00001 0.00002 174 3PY 0.00000 0.00001 0.00001 0.00000 0.00001 175 3PZ 0.00000 -0.00003 -0.00038 0.00001 0.00000 176 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00001 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00004 0.00071 -0.00003 0.00000 186 22 H 1S -0.00206 0.03214 0.00037 0.03122 0.06615 187 2S -0.00147 0.01443 0.00023 0.01925 0.04286 188 23 H 1S 0.00000 -0.00019 0.00000 -0.00062 -0.00014 189 2S 0.00021 -0.00271 -0.00001 -0.00808 -0.00250 51 52 53 54 55 51 3S 0.26067 52 3PX 0.00000 0.16356 53 3PY 0.00000 0.00000 0.05538 54 3PZ 0.00000 0.00000 0.00000 0.05078 55 4XX -0.00740 0.00000 0.00000 0.00000 0.00091 56 4YY -0.00149 0.00000 0.00000 0.00000 0.00004 57 4ZZ 0.00156 0.00000 0.00000 0.00000 0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 0.00002 0.00000 0.00002 0.00000 62 2S -0.00034 -0.00059 -0.00024 -0.00050 0.00000 63 2PX -0.00026 -0.00003 -0.00025 -0.00038 0.00000 64 2PY -0.00036 0.00019 0.00007 -0.00056 0.00000 65 2PZ -0.00050 -0.00098 -0.00072 -0.00039 0.00000 66 3S -0.00327 -0.00256 -0.00119 -0.00320 0.00001 67 3PX -0.00104 0.00051 -0.00096 -0.00069 0.00000 68 3PY -0.00200 0.00116 -0.00002 -0.00156 0.00001 69 3PZ -0.00107 -0.00154 -0.00083 -0.00074 0.00001 70 4XX -0.00001 0.00000 -0.00004 0.00000 0.00000 71 4YY 0.00001 -0.00003 0.00003 -0.00003 0.00000 72 4ZZ 0.00003 0.00008 0.00000 0.00007 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 75 4YZ -0.00001 0.00002 0.00001 -0.00002 0.00000 76 6 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 77 2S 0.00015 0.00027 0.00018 0.00022 0.00000 78 7 C 1S 0.00002 0.00005 0.00000 0.00008 0.00000 79 2S -0.00011 -0.00104 -0.00006 -0.00114 0.00000 80 2PX -0.00037 -0.00003 -0.00004 -0.00118 0.00000 81 2PY -0.00005 0.00002 0.00017 -0.00008 0.00000 82 2PZ -0.00209 -0.00075 -0.00021 -0.00333 0.00000 83 3S 0.00273 -0.00459 -0.00021 -0.00167 0.00002 84 3PX 0.00087 0.00066 -0.00008 -0.00159 0.00001 85 3PY 0.00010 0.00012 0.00078 0.00010 0.00000 86 3PZ -0.00287 -0.00091 -0.00025 -0.00184 0.00002 87 4XX -0.00012 -0.00005 -0.00001 -0.00027 0.00000 88 4YY -0.00010 -0.00006 0.00000 -0.00017 0.00000 89 4ZZ 0.00040 0.00025 0.00002 0.00071 0.00000 90 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 91 4XZ -0.00006 0.00000 0.00000 -0.00004 0.00000 92 4YZ 0.00000 0.00000 -0.00004 0.00001 0.00000 93 8 H 1S 0.00008 0.00001 0.00003 0.00023 0.00000 94 2S 0.00138 0.00043 0.00029 0.00297 0.00000 95 9 H 1S -0.00403 -0.00001 0.00011 -0.00190 0.00000 96 2S -0.01416 -0.00006 -0.00186 -0.00537 0.00004 97 10 H 1S 0.00016 0.00000 0.00036 0.00000 0.00000 98 2S 0.00175 0.00000 0.00338 -0.00001 0.00000 99 11 C 1S 0.00005 0.00010 0.00000 0.00011 0.00000 100 2S -0.00043 -0.00166 -0.00006 -0.00114 0.00000 101 2PX 0.00016 -0.00029 -0.00009 -0.00013 0.00000 102 2PY -0.00002 0.00003 0.00006 -0.00005 0.00000 103 2PZ -0.00170 -0.00116 -0.00018 -0.00212 0.00001 104 3S 0.00186 -0.00884 -0.00024 -0.00139 0.00007 105 3PX 0.00145 -0.00023 -0.00013 -0.00043 0.00002 106 3PY 0.00009 0.00028 0.00044 0.00001 0.00000 107 3PZ -0.00248 -0.00032 -0.00030 -0.00166 0.00013 108 4XX -0.00007 -0.00006 -0.00001 -0.00015 0.00000 109 4YY -0.00007 -0.00010 0.00000 -0.00009 0.00000 110 4ZZ 0.00024 0.00029 0.00002 0.00036 0.00000 111 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 112 4XZ 0.00007 0.00004 0.00000 0.00014 0.00000 113 4YZ 0.00000 0.00000 -0.00003 0.00000 0.00000 114 12 H 1S 0.00006 0.00002 0.00003 0.00016 0.00000 115 2S 0.00106 0.00090 0.00031 0.00208 -0.00001 116 13 H 1S -0.00029 -0.00045 -0.00003 -0.00037 0.00000 117 2S -0.00196 0.00107 -0.00003 -0.00186 0.00002 118 14 C 1S 0.00001 0.00004 0.00000 0.00001 0.00000 119 2S -0.00032 -0.00082 -0.00019 -0.00024 0.00000 120 2PX -0.00065 -0.00038 -0.00037 -0.00063 0.00000 121 2PY -0.00025 0.00020 0.00006 -0.00045 0.00000 122 2PZ -0.00035 -0.00116 -0.00058 -0.00001 0.00000 123 3S -0.00325 -0.00537 -0.00120 -0.00133 0.00002 124 3PX -0.00239 -0.00034 -0.00114 -0.00124 0.00001 125 3PY -0.00143 0.00191 -0.00001 -0.00146 0.00001 126 3PZ -0.00097 -0.00176 -0.00099 -0.00015 0.00001 127 4XX -0.00002 -0.00002 -0.00005 0.00000 0.00000 128 4YY 0.00002 -0.00004 0.00003 -0.00002 0.00000 129 4ZZ 0.00003 0.00012 0.00002 0.00004 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 131 4XZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 132 4YZ -0.00001 0.00002 0.00001 -0.00002 0.00000 133 15 H 1S 0.00000 0.00002 0.00001 0.00000 0.00000 134 2S 0.00014 0.00052 0.00021 0.00003 0.00000 135 16 H 1S 0.00006 -0.00003 -0.00002 0.00008 0.00000 136 2S 0.00072 0.00104 -0.00027 0.00050 0.00000 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00000 0.00000 0.00002 0.00000 139 2PX 0.00000 -0.00001 -0.00002 0.00002 0.00000 140 2PY 0.00000 -0.00001 -0.00002 0.00000 0.00000 141 2PZ -0.00002 -0.00002 -0.00001 -0.00001 0.00000 142 3S 0.00005 -0.00014 -0.00006 0.00012 0.00000 143 3PX -0.00009 -0.00002 -0.00019 0.00008 0.00000 144 3PY 0.00008 -0.00032 -0.00012 0.00005 0.00000 145 3PZ -0.00017 0.00001 -0.00008 -0.00003 0.00000 146 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 153 2S -0.00008 -0.00004 0.00000 -0.00013 0.00000 154 2PX 0.00019 -0.00004 -0.00004 0.00022 0.00000 155 2PY 0.00002 -0.00003 0.00002 0.00003 0.00000 156 2PZ 0.00034 0.00017 -0.00003 0.00031 0.00000 157 3S -0.00080 -0.00072 0.00000 -0.00119 0.00000 158 3PX 0.00178 0.00000 -0.00020 0.00139 0.00001 159 3PY 0.00010 -0.00036 0.00015 0.00008 0.00000 160 3PZ 0.00261 0.00117 -0.00015 0.00138 0.00000 161 4XX 0.00001 0.00000 -0.00001 0.00001 0.00000 162 4YY 0.00001 -0.00003 0.00000 0.00001 0.00000 163 4ZZ 0.00002 0.00004 0.00001 0.00003 0.00000 164 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 165 4XZ 0.00001 0.00003 0.00000 0.00000 0.00000 166 4YZ 0.00001 0.00000 0.00000 0.00001 0.00000 167 19 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 168 2S 0.00004 -0.00026 0.00000 0.00003 0.00000 169 2PX 0.00008 -0.00019 -0.00002 0.00006 0.00000 170 2PY 0.00003 0.00002 -0.00001 0.00003 0.00000 171 2PZ -0.00004 -0.00018 0.00000 -0.00001 0.00000 172 3S 0.00023 -0.00196 -0.00001 0.00014 0.00000 173 3PX 0.00058 0.00315 0.00000 0.00037 0.00000 174 3PY 0.00019 0.00010 0.00003 0.00010 0.00000 175 3PZ 0.00005 -0.00161 0.00003 -0.00001 0.00001 176 4XX 0.00001 0.00005 0.00000 0.00001 0.00000 177 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 178 4ZZ -0.00001 -0.00002 0.00000 -0.00001 0.00000 179 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00003 0.00029 0.00001 0.00003 0.00000 184 21 H 1S -0.00010 -0.00034 0.00000 -0.00001 0.00000 185 2S -0.00158 0.00294 -0.00009 -0.00007 0.00002 186 22 H 1S 0.04396 0.00013 0.01313 0.02926 -0.00071 187 2S 0.03312 0.00012 0.00975 0.02795 -0.00075 188 23 H 1S -0.00327 0.00001 -0.00370 -0.00026 0.00000 189 2S -0.01078 0.00001 -0.01358 -0.00216 0.00011 56 57 58 59 60 56 4YY 0.00087 57 4ZZ -0.00017 0.00126 58 4XY 0.00000 0.00000 0.00068 59 4XZ 0.00000 0.00000 0.00000 0.00030 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00167 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00003 -0.00003 -0.00001 0.00001 -0.00001 67 3PX -0.00001 0.00001 0.00000 0.00000 -0.00003 68 3PY 0.00003 -0.00006 0.00001 0.00000 0.00001 69 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00001 0.00000 0.00001 0.00000 80 2PX 0.00000 0.00003 0.00000 0.00001 0.00000 81 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PZ 0.00000 0.00005 0.00000 0.00005 0.00000 83 3S -0.00006 0.00012 0.00000 0.00006 0.00000 84 3PX -0.00004 0.00013 0.00000 0.00001 -0.00001 85 3PY 0.00000 0.00000 0.00002 0.00000 -0.00004 86 3PZ -0.00008 0.00017 0.00000 0.00013 0.00000 87 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 95 9 H 1S 0.00006 -0.00002 0.00000 0.00000 0.00006 96 2S 0.00069 -0.00051 0.00000 0.00000 0.00017 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 -0.00001 0.00000 0.00000 -0.00001 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00001 0.00000 101 2PX 0.00000 0.00003 0.00000 0.00003 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00002 0.00000 0.00004 0.00000 104 3S -0.00007 0.00004 0.00001 0.00010 0.00000 105 3PX -0.00005 0.00018 0.00000 0.00009 -0.00001 106 3PY 0.00000 0.00000 0.00003 0.00000 -0.00004 107 3PZ -0.00007 0.00002 0.00000 0.00014 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00001 0.00000 -0.00001 -0.00003 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00003 -0.00003 -0.00002 0.00001 -0.00001 124 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 125 3PY 0.00003 -0.00005 0.00001 -0.00001 0.00000 126 3PZ -0.00001 0.00000 0.00001 0.00000 -0.00001 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00001 0.00000 0.00000 0.00000 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 158 3PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 174 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00001 0.00001 0.00000 0.00000 186 22 H 1S -0.00051 0.00255 0.00002 0.00003 0.00388 187 2S -0.00071 0.00263 0.00000 0.00001 0.00086 188 23 H 1S 0.00002 0.00001 0.00000 0.00000 0.00009 189 2S -0.00019 0.00025 0.00000 0.00000 0.00039 61 62 63 64 65 61 5 C 1S 2.05238 62 2S -0.01289 0.32791 63 2PX 0.00000 0.00000 0.33701 64 2PY 0.00000 0.00000 0.00000 0.41023 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.41201 66 3S -0.03549 0.23324 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.05990 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09375 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.08640 70 4XX -0.00109 -0.00487 0.00000 0.00000 0.00000 71 4YY -0.00115 -0.00452 0.00000 0.00000 0.00000 72 4ZZ -0.00129 -0.00127 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 H 1S -0.00183 0.03050 0.00032 0.01484 0.08480 77 2S -0.00100 0.01208 -0.00025 0.00949 0.05441 78 7 C 1S 0.00000 -0.00015 0.00000 -0.00108 0.00000 79 2S -0.00015 0.00372 0.00000 0.02333 0.00000 80 2PX 0.00000 0.00000 0.00175 0.00000 0.00000 81 2PY -0.00108 0.02333 0.00000 0.08382 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00064 83 3S 0.00069 0.00241 0.00000 0.03031 0.00000 84 3PX 0.00000 0.00000 0.00355 0.00000 0.00000 85 3PY -0.00050 0.01298 0.00000 0.03121 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.00383 87 4XX 0.00000 -0.00029 0.00000 -0.00106 0.00000 88 4YY -0.00012 0.00293 0.00000 0.00395 0.00000 89 4ZZ 0.00000 -0.00028 0.00000 -0.00069 0.00000 90 4XY 0.00000 0.00000 0.00074 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00111 93 8 H 1S 0.00000 -0.00013 0.00000 -0.00035 -0.00010 94 2S 0.00014 -0.00213 0.00002 -0.00525 -0.00145 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00008 0.00002 0.00037 0.00002 97 10 H 1S 0.00000 -0.00011 -0.00019 -0.00026 -0.00006 98 2S 0.00014 -0.00217 -0.00215 -0.00467 -0.00099 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 101 2PX 0.00000 -0.00001 -0.00003 -0.00001 0.00000 102 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00001 -0.00021 -0.00094 0.00003 -0.00005 105 3PX 0.00001 -0.00014 -0.00074 -0.00014 -0.00003 106 3PY 0.00001 -0.00006 -0.00036 -0.00006 0.00000 107 3PZ 0.00000 0.00000 0.00002 0.00003 -0.00004 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00005 0.00011 -0.00006 -0.00003 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00001 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00005 -0.00016 0.00000 0.00000 120 2PX 0.00000 -0.00026 -0.00042 0.00000 -0.00003 121 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 122 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 123 3S 0.00010 -0.00182 -0.00196 0.00000 -0.00006 124 3PX 0.00028 -0.00398 -0.00278 0.00000 -0.00037 125 3PY 0.00000 0.00000 0.00000 -0.00019 0.00000 126 3PZ 0.00001 -0.00003 0.00012 0.00000 -0.00060 127 4XX 0.00000 0.00003 0.00013 0.00000 0.00001 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 -0.00001 -0.00002 0.00000 0.00000 134 2S 0.00001 -0.00025 -0.00076 0.00002 0.00023 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00013 0.00033 0.00002 0.00003 137 17 O 1S 0.00000 -0.00005 -0.00053 -0.00003 -0.00010 138 2S -0.00001 0.00073 0.01023 0.00083 0.00191 139 2PX -0.00024 0.01298 0.04076 0.00521 0.00869 140 2PY -0.00003 0.00132 0.00504 -0.00023 0.00071 141 2PZ -0.00003 0.00178 0.00738 0.00055 -0.00048 142 3S 0.00072 -0.00596 0.01349 -0.00190 0.00350 143 3PX -0.00260 0.02624 0.03801 0.00724 0.00943 144 3PY -0.00047 0.00421 0.00893 -0.00322 0.00147 145 3PZ -0.00028 0.00322 0.00689 0.00077 -0.00446 146 4XX -0.00017 0.00241 0.00074 0.00092 0.00099 147 4YY 0.00000 -0.00003 0.00052 0.00000 0.00007 148 4ZZ 0.00000 -0.00026 -0.00044 0.00013 0.00001 149 4XY -0.00006 0.00073 0.00161 0.00046 0.00038 150 4XZ -0.00006 0.00056 0.00056 0.00009 0.00035 151 4YZ -0.00001 0.00009 0.00027 0.00010 0.00000 152 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 -0.00003 -0.00003 0.00000 154 2PX 0.00000 -0.00001 0.00001 -0.00013 0.00000 155 2PY 0.00000 -0.00008 -0.00008 -0.00025 -0.00001 156 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 157 3S -0.00001 -0.00016 -0.00096 0.00106 -0.00033 158 3PX 0.00001 -0.00040 0.00009 -0.00207 -0.00005 159 3PY 0.00008 -0.00234 -0.00129 -0.00413 -0.00019 160 3PZ 0.00000 -0.00007 0.00007 -0.00055 -0.00010 161 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 162 4YY 0.00000 -0.00001 -0.00001 -0.00005 0.00000 163 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 164 4XY 0.00000 0.00001 0.00001 0.00009 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 167 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 -0.00011 -0.00026 -0.00018 -0.00007 169 2PX 0.00000 -0.00038 -0.00067 -0.00019 -0.00024 170 2PY 0.00000 -0.00003 -0.00042 0.00002 -0.00015 171 2PZ 0.00000 -0.00012 -0.00025 -0.00011 -0.00001 172 3S 0.00008 -0.00069 -0.00236 -0.00148 -0.00065 173 3PX 0.00026 -0.00303 -0.00150 -0.00116 -0.00151 174 3PY 0.00001 -0.00024 -0.00244 0.00001 -0.00098 175 3PZ 0.00007 -0.00098 -0.00146 -0.00058 0.00000 176 4XX 0.00000 0.00005 0.00019 0.00000 0.00007 177 4YY 0.00000 -0.00001 -0.00007 0.00000 -0.00002 178 4ZZ 0.00000 0.00000 0.00002 -0.00001 0.00000 179 4XY 0.00000 0.00001 0.00005 0.00000 0.00001 180 4XZ 0.00000 0.00000 0.00005 0.00000 0.00001 181 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00014 0.00062 0.00002 0.00004 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00005 0.00007 0.00004 0.00007 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00009 0.00007 0.00002 0.00026 66 67 68 69 70 66 3S 0.33546 67 3PX 0.00000 0.05702 68 3PY 0.00000 0.00000 0.08169 69 3PZ 0.00000 0.00000 0.00000 0.06335 70 4XX -0.00633 0.00000 0.00000 0.00000 0.00341 71 4YY -0.00255 0.00000 0.00000 0.00000 -0.00030 72 4ZZ 0.00099 0.00000 0.00000 0.00000 -0.00046 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 H 1S 0.03998 0.00103 0.00667 0.04257 -0.00151 77 2S 0.01803 0.00061 0.00686 0.03892 -0.00416 78 7 C 1S 0.00069 0.00000 -0.00050 0.00000 0.00000 79 2S 0.00241 0.00000 0.01298 0.00000 -0.00029 80 2PX 0.00000 0.00355 0.00000 0.00000 0.00000 81 2PY 0.03031 0.00000 0.03121 0.00000 -0.00106 82 2PZ 0.00000 0.00000 0.00000 0.00383 0.00000 83 3S -0.02306 0.00000 0.00763 0.00000 -0.00126 84 3PX 0.00000 0.00342 0.00000 0.00000 0.00000 85 3PY 0.00763 0.00000 0.00902 0.00000 -0.00248 86 3PZ 0.00000 0.00000 0.00000 0.00712 0.00000 87 4XX -0.00126 0.00000 -0.00248 0.00000 0.00001 88 4YY 0.00454 0.00000 0.00309 0.00000 -0.00003 89 4ZZ -0.00153 0.00000 -0.00127 0.00000 0.00000 90 4XY 0.00000 0.00035 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00051 0.00000 93 8 H 1S -0.00339 -0.00001 -0.00262 -0.00020 0.00000 94 2S -0.01081 0.00006 -0.00755 -0.00141 0.00023 95 9 H 1S 0.00009 0.00000 0.00023 -0.00001 0.00000 96 2S 0.00155 0.00006 0.00307 0.00000 0.00000 97 10 H 1S -0.00272 -0.00225 -0.00025 -0.00060 -0.00001 98 2S -0.01047 -0.00540 -0.00347 -0.00221 -0.00026 99 11 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 100 2S -0.00025 -0.00059 -0.00007 -0.00001 0.00000 101 2PX -0.00061 -0.00073 -0.00048 -0.00003 0.00000 102 2PY -0.00021 -0.00020 -0.00001 -0.00005 0.00000 103 2PZ 0.00006 0.00004 0.00000 -0.00012 0.00000 104 3S -0.00182 -0.00313 0.00042 -0.00015 -0.00001 105 3PX -0.00146 -0.00157 -0.00037 -0.00009 0.00000 106 3PY -0.00106 -0.00061 -0.00021 -0.00010 -0.00002 107 3PZ 0.00018 0.00006 0.00004 -0.00035 0.00000 108 4XX -0.00004 0.00000 -0.00004 0.00000 0.00000 109 4YY 0.00001 -0.00001 0.00002 0.00000 0.00000 110 4ZZ 0.00002 0.00002 -0.00001 0.00000 0.00000 111 4XY -0.00002 0.00001 0.00001 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00009 0.00004 -0.00002 -0.00004 0.00000 115 2S 0.00122 0.00080 -0.00045 -0.00028 0.00001 116 13 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 117 2S -0.00006 0.00016 0.00009 0.00001 0.00000 118 14 C 1S 0.00007 0.00009 0.00000 0.00000 0.00000 119 2S -0.00124 -0.00044 0.00000 -0.00004 0.00003 120 2PX -0.00380 0.00007 0.00000 -0.00029 0.00018 121 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 122 2PZ -0.00020 0.00000 0.00000 -0.00006 0.00000 123 3S -0.00577 0.00022 0.00000 -0.00010 0.00015 124 3PX -0.01110 0.00144 0.00000 -0.00062 0.00065 125 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 126 3PZ -0.00045 -0.00012 0.00000 -0.00058 0.00000 127 4XX 0.00037 0.00049 0.00000 0.00003 0.00000 128 4YY -0.00005 -0.00014 0.00000 -0.00001 0.00000 129 4ZZ -0.00006 -0.00010 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 131 4XZ 0.00002 0.00002 0.00000 -0.00003 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S -0.00073 -0.00014 -0.00008 -0.00002 0.00000 134 2S -0.00308 -0.00045 -0.00014 0.00025 -0.00010 135 16 H 1S 0.00010 0.00005 0.00002 0.00003 0.00000 136 2S 0.00161 0.00102 0.00019 0.00028 -0.00002 137 17 O 1S 0.00146 0.00017 -0.00016 0.00024 -0.00010 138 2S -0.02191 -0.00377 0.00175 -0.00282 0.00249 139 2PX 0.01037 0.00384 0.00115 0.00448 0.00152 140 2PY 0.00272 0.00038 0.00522 0.00031 0.00113 141 2PZ -0.00011 0.00938 0.00026 0.00198 0.00286 142 3S -0.06800 -0.01179 0.00100 -0.00614 0.00445 143 3PX 0.01925 0.00153 0.00171 0.00640 0.00105 144 3PY 0.00740 0.00121 0.01162 0.00068 0.00178 145 3PZ -0.00148 0.01560 0.00049 0.00438 0.00414 146 4XX 0.00264 -0.00021 0.00040 0.00053 0.00000 147 4YY 0.00059 0.00051 -0.00016 0.00016 0.00012 148 4ZZ -0.00005 0.00016 0.00016 -0.00022 -0.00011 149 4XY 0.00032 0.00006 0.00047 0.00007 0.00006 150 4XZ 0.00015 0.00005 0.00001 0.00036 0.00007 151 4YZ 0.00002 0.00012 0.00005 0.00003 0.00008 152 18 O 1S -0.00009 0.00003 -0.00010 0.00000 0.00000 153 2S 0.00151 -0.00037 0.00101 0.00011 0.00000 154 2PX -0.00024 0.00018 -0.00158 0.00022 0.00000 155 2PY -0.00346 0.00085 -0.00459 0.00015 0.00000 156 2PZ -0.00014 0.00012 -0.00032 0.00009 0.00000 157 3S 0.00962 -0.00337 0.00913 -0.00044 -0.00008 158 3PX -0.00113 0.00031 -0.00489 0.00055 0.00000 159 3PY -0.01538 0.00222 -0.01312 0.00046 -0.00012 160 3PZ -0.00064 0.00045 -0.00127 0.00029 0.00001 161 4XX 0.00001 0.00002 -0.00025 0.00005 0.00000 162 4YY -0.00046 0.00007 -0.00057 0.00003 0.00000 163 4ZZ -0.00007 0.00002 -0.00011 -0.00001 0.00000 164 4XY -0.00001 0.00003 0.00006 0.00002 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00001 0.00002 0.00003 0.00001 0.00000 167 19 C 1S 0.00006 0.00012 0.00008 0.00002 0.00000 168 2S -0.00069 -0.00123 -0.00133 0.00009 0.00000 169 2PX -0.00343 -0.00213 -0.00041 -0.00096 0.00007 170 2PY 0.00058 -0.00272 -0.00066 -0.00048 -0.00002 171 2PZ -0.00112 -0.00187 -0.00016 0.00001 0.00002 172 3S 0.00055 -0.00164 -0.00340 -0.00008 -0.00016 173 3PX -0.00725 -0.00183 -0.00088 -0.00136 0.00000 174 3PY 0.00053 -0.00331 0.00012 -0.00074 -0.00035 175 3PZ -0.00292 -0.00028 -0.00054 0.00008 0.00020 176 4XX 0.00035 0.00026 0.00000 0.00044 0.00000 177 4YY -0.00020 -0.00077 0.00008 -0.00014 0.00000 178 4ZZ -0.00002 0.00070 -0.00006 -0.00007 0.00001 179 4XY 0.00005 -0.00013 -0.00005 0.00000 0.00000 180 4XZ -0.00007 0.00006 0.00001 0.00000 0.00001 181 4YZ 0.00000 -0.00001 -0.00003 0.00000 0.00001 182 20 H 1S 0.00014 0.00011 -0.00002 0.00007 0.00000 183 2S 0.00118 0.00036 0.00013 0.00048 -0.00005 184 21 H 1S 0.00006 0.00051 -0.00007 -0.00022 0.00000 185 2S -0.00073 0.00343 -0.00002 -0.00175 0.00009 186 22 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 187 2S 0.00002 -0.00006 0.00004 0.00006 0.00000 188 23 H 1S 0.00003 0.00008 0.00002 -0.00002 0.00000 189 2S 0.00046 0.00076 0.00017 0.00040 0.00001 71 72 73 74 75 71 4YY 0.00183 72 4ZZ -0.00012 0.00220 73 4XY 0.00000 0.00000 0.00133 74 4XZ 0.00000 0.00000 0.00000 0.00187 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00102 76 6 H 1S -0.00094 0.00627 0.00003 0.00014 0.00212 77 2S -0.00156 0.00681 0.00000 0.00005 0.00043 78 7 C 1S -0.00012 0.00000 0.00000 0.00000 0.00000 79 2S 0.00293 -0.00028 0.00000 0.00000 0.00000 80 2PX 0.00000 0.00000 0.00074 0.00000 0.00000 81 2PY 0.00395 -0.00069 0.00000 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00111 83 3S 0.00454 -0.00153 0.00000 0.00000 0.00000 84 3PX 0.00000 0.00000 0.00035 0.00000 0.00000 85 3PY 0.00309 -0.00127 0.00000 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051 87 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 88 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 89 4ZZ -0.00003 0.00002 0.00000 0.00000 0.00000 90 4XY 0.00000 0.00000 -0.00004 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00013 93 8 H 1S 0.00001 0.00000 0.00000 0.00000 0.00005 94 2S -0.00028 0.00011 0.00000 0.00000 0.00027 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00001 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00005 -0.00001 0.00004 0.00000 0.00003 98 2S 0.00079 -0.00021 0.00007 -0.00003 0.00009 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00001 0.00002 -0.00001 0.00000 0.00000 105 3PX -0.00003 0.00003 -0.00001 0.00000 0.00000 106 3PY 0.00002 -0.00001 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00002 0.00000 0.00000 -0.00002 0.00000 124 3PX -0.00005 -0.00008 0.00000 -0.00004 0.00000 125 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 126 3PZ 0.00000 -0.00001 0.00000 -0.00006 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00006 -0.00001 0.00002 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00001 0.00000 137 17 O 1S 0.00000 0.00001 -0.00004 -0.00004 -0.00001 138 2S -0.00010 -0.00021 0.00075 0.00077 0.00011 139 2PX -0.00050 -0.00007 0.00102 0.00299 0.00024 140 2PY 0.00014 -0.00001 0.00064 0.00024 0.00010 141 2PZ -0.00010 0.00017 0.00024 0.00026 0.00001 142 3S 0.00027 -0.00138 0.00104 0.00073 0.00018 143 3PX -0.00194 0.00057 0.00038 0.00152 0.00013 144 3PY -0.00035 -0.00012 0.00134 0.00018 0.00022 145 3PZ -0.00042 -0.00081 0.00009 0.00162 0.00006 146 4XX -0.00006 0.00001 0.00005 0.00008 0.00002 147 4YY -0.00003 0.00000 0.00003 0.00001 0.00000 148 4ZZ 0.00000 0.00002 0.00000 0.00001 0.00000 149 4XY 0.00001 -0.00003 -0.00002 0.00011 -0.00001 150 4XZ -0.00002 0.00000 0.00002 0.00000 0.00001 151 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00000 152 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 155 2PY 0.00001 0.00000 0.00001 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00010 0.00004 -0.00004 0.00000 0.00000 158 3PX 0.00004 0.00003 0.00013 -0.00001 0.00003 159 3PY 0.00014 0.00004 0.00012 -0.00001 0.00002 160 3PZ 0.00001 -0.00001 0.00001 0.00002 -0.00002 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S -0.00001 0.00001 0.00003 0.00000 0.00001 169 2PX -0.00003 0.00003 0.00007 0.00004 0.00002 170 2PY 0.00000 0.00002 0.00001 0.00000 0.00000 171 2PZ -0.00001 0.00001 0.00004 0.00001 0.00000 172 3S -0.00013 0.00018 0.00011 -0.00006 0.00003 173 3PX -0.00024 0.00039 0.00010 0.00008 0.00003 174 3PY 0.00003 0.00019 -0.00005 -0.00002 -0.00002 175 3PZ -0.00010 -0.00001 0.00006 -0.00001 0.00000 176 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 177 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00001 -0.00001 0.00002 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00011 -0.00001 -0.00009 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.22177 77 2S 0.11748 0.17058 78 7 C 1S 0.00000 0.00014 2.05238 79 2S -0.00013 -0.00213 -0.01289 0.32791 80 2PX 0.00000 0.00002 0.00000 0.00000 0.33701 81 2PY -0.00035 -0.00525 0.00000 0.00000 0.00000 82 2PZ -0.00010 -0.00146 0.00000 0.00000 0.00000 83 3S -0.00339 -0.01080 -0.03549 0.23324 0.00000 84 3PX -0.00001 0.00006 0.00000 0.00000 0.05990 85 3PY -0.00262 -0.00755 0.00000 0.00000 0.00000 86 3PZ -0.00020 -0.00141 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00023 -0.00109 -0.00487 0.00000 88 4YY 0.00001 -0.00028 -0.00115 -0.00452 0.00000 89 4ZZ 0.00000 0.00011 -0.00129 -0.00127 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00005 0.00027 0.00000 0.00000 0.00000 93 8 H 1S -0.00002 -0.00097 -0.00183 0.03050 0.00032 94 2S -0.00097 -0.00360 -0.00100 0.01208 -0.00025 95 9 H 1S 0.00000 0.00000 0.00000 -0.00011 -0.00019 96 2S 0.00000 -0.00019 0.00014 -0.00217 -0.00215 97 10 H 1S -0.00001 -0.00055 0.00000 0.00000 0.00000 98 2S -0.00061 -0.00277 0.00000 0.00008 0.00002 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00003 0.00000 -0.00005 -0.00016 101 2PX 0.00000 0.00004 0.00000 -0.00026 -0.00042 102 2PY 0.00000 -0.00005 0.00000 0.00000 0.00000 103 2PZ 0.00000 -0.00003 0.00000 0.00000 -0.00001 104 3S 0.00004 0.00070 0.00010 -0.00182 -0.00196 105 3PX 0.00003 0.00032 0.00028 -0.00398 -0.00278 106 3PY -0.00002 -0.00041 0.00000 0.00000 0.00000 107 3PZ -0.00002 -0.00016 0.00001 -0.00003 0.00012 108 4XX 0.00000 0.00001 0.00000 0.00003 0.00013 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 -0.00002 0.00000 -0.00001 -0.00002 115 2S -0.00001 -0.00041 0.00001 -0.00025 -0.00076 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00002 0.00000 0.00013 0.00033 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00015 0.00000 0.00000 -0.00001 120 2PX -0.00001 -0.00021 0.00000 -0.00001 -0.00003 121 2PY 0.00000 0.00004 0.00000 0.00000 -0.00001 122 2PZ 0.00000 0.00015 0.00000 0.00000 0.00000 123 3S -0.00021 0.00055 0.00001 -0.00021 -0.00094 124 3PX 0.00004 0.00166 0.00001 -0.00014 -0.00074 125 3PY -0.00006 0.00006 0.00001 -0.00006 -0.00036 126 3PZ -0.00048 -0.00117 0.00000 0.00000 0.00002 127 4XX 0.00000 -0.00009 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00007 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00053 0.00000 0.00000 0.00000 134 2S 0.00061 0.00540 0.00000 0.00005 0.00011 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 -0.00023 0.00000 0.00000 0.00001 137 17 O 1S 0.00000 0.00014 0.00000 0.00000 0.00000 138 2S -0.00007 -0.00200 0.00000 -0.00001 -0.00003 139 2PX -0.00001 0.00009 0.00000 -0.00001 0.00001 140 2PY 0.00000 -0.00001 0.00000 -0.00008 -0.00008 141 2PZ -0.00024 -0.00550 0.00000 0.00000 0.00000 142 3S -0.00261 -0.01094 -0.00001 -0.00016 -0.00096 143 3PX 0.00087 0.00396 0.00001 -0.00040 0.00009 144 3PY -0.00001 0.00002 0.00008 -0.00234 -0.00129 145 3PZ -0.00506 -0.02121 0.00000 -0.00007 0.00007 146 4XX 0.00002 0.00001 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00001 0.00000 -0.00001 -0.00001 148 4ZZ 0.00007 0.00059 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 150 4XZ 0.00009 0.00013 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00001 0.00000 0.00000 0.00001 152 18 O 1S 0.00000 0.00000 0.00000 -0.00005 -0.00053 153 2S 0.00000 0.00003 -0.00001 0.00073 0.01023 154 2PX 0.00000 0.00007 -0.00024 0.01298 0.04076 155 2PY 0.00000 0.00015 -0.00003 0.00132 0.00504 156 2PZ 0.00000 -0.00001 -0.00003 0.00178 0.00738 157 3S 0.00002 0.00041 0.00072 -0.00596 0.01349 158 3PX 0.00002 0.00047 -0.00260 0.02624 0.03802 159 3PY 0.00004 0.00124 -0.00047 0.00421 0.00893 160 3PZ 0.00000 -0.00012 -0.00028 0.00322 0.00689 161 4XX 0.00000 0.00001 -0.00017 0.00241 0.00074 162 4YY 0.00000 0.00002 0.00000 -0.00003 0.00052 163 4ZZ 0.00000 -0.00001 0.00000 -0.00026 -0.00044 164 4XY 0.00000 0.00000 -0.00006 0.00073 0.00161 165 4XZ 0.00000 -0.00001 -0.00006 0.00056 0.00056 166 4YZ 0.00000 -0.00001 -0.00001 0.00009 0.00027 167 19 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 168 2S 0.00000 0.00022 0.00000 -0.00011 -0.00026 169 2PX 0.00000 0.00025 0.00000 -0.00038 -0.00067 170 2PY 0.00000 0.00020 0.00000 -0.00003 -0.00042 171 2PZ 0.00000 0.00032 0.00000 -0.00012 -0.00025 172 3S 0.00015 0.00125 0.00008 -0.00069 -0.00236 173 3PX 0.00022 0.00184 0.00026 -0.00303 -0.00150 174 3PY 0.00022 0.00136 0.00001 -0.00024 -0.00244 175 3PZ 0.00002 0.00031 0.00007 -0.00098 -0.00146 176 4XX 0.00000 0.00001 0.00000 0.00005 0.00019 177 4YY 0.00000 0.00002 0.00000 -0.00001 -0.00007 178 4ZZ 0.00000 -0.00006 0.00000 0.00000 0.00002 179 4XY 0.00000 0.00001 0.00000 0.00001 0.00005 180 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00005 181 4YZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 182 20 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 183 2S 0.00000 0.00025 0.00000 0.00014 0.00062 184 21 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 185 2S -0.00001 -0.00050 0.00000 -0.00005 0.00007 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00002 0.00000 0.00009 0.00007 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 81 82 83 84 85 81 2PY 0.41023 82 2PZ 0.00000 0.41201 83 3S 0.00000 0.00000 0.33546 84 3PX 0.00000 0.00000 0.00000 0.05702 85 3PY 0.09375 0.00000 0.00000 0.00000 0.08169 86 3PZ 0.00000 0.08640 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00000 -0.00633 0.00000 0.00000 88 4YY 0.00000 0.00000 -0.00255 0.00000 0.00000 89 4ZZ 0.00000 0.00000 0.00099 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.01484 0.08480 0.03998 0.00103 0.00667 94 2S 0.00949 0.05441 0.01803 0.00061 0.00686 95 9 H 1S -0.00026 -0.00006 -0.00272 -0.00225 -0.00025 96 2S -0.00467 -0.00099 -0.01047 -0.00540 -0.00347 97 10 H 1S 0.00000 0.00000 0.00009 0.00000 0.00023 98 2S 0.00037 0.00002 0.00155 0.00006 0.00307 99 11 C 1S 0.00000 0.00000 0.00007 0.00009 0.00000 100 2S 0.00000 0.00000 -0.00124 -0.00044 0.00000 101 2PX 0.00000 -0.00003 -0.00380 0.00007 0.00000 102 2PY -0.00001 0.00000 0.00000 0.00000 -0.00001 103 2PZ 0.00000 -0.00002 -0.00020 0.00000 0.00000 104 3S 0.00000 -0.00006 -0.00577 0.00022 0.00000 105 3PX 0.00000 -0.00037 -0.01110 0.00144 0.00000 106 3PY -0.00019 0.00000 0.00000 0.00000 0.00001 107 3PZ 0.00000 -0.00060 -0.00045 -0.00012 0.00000 108 4XX 0.00000 0.00001 0.00037 0.00049 0.00000 109 4YY 0.00000 0.00000 -0.00005 -0.00014 0.00000 110 4ZZ 0.00000 0.00000 -0.00006 -0.00010 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 -0.00003 112 4XZ 0.00000 0.00000 0.00002 0.00002 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 -0.00073 -0.00014 -0.00008 115 2S 0.00002 0.00023 -0.00308 -0.00045 -0.00014 116 13 H 1S 0.00000 0.00000 0.00010 0.00005 0.00002 117 2S 0.00002 0.00003 0.00161 0.00102 0.00019 118 14 C 1S 0.00000 0.00000 0.00001 0.00002 0.00000 119 2S 0.00000 0.00000 -0.00025 -0.00059 -0.00007 120 2PX -0.00001 0.00000 -0.00061 -0.00073 -0.00048 121 2PY 0.00000 0.00000 -0.00021 -0.00020 -0.00001 122 2PZ 0.00000 0.00000 0.00006 0.00004 0.00000 123 3S 0.00003 -0.00005 -0.00182 -0.00313 0.00042 124 3PX -0.00014 -0.00003 -0.00146 -0.00157 -0.00037 125 3PY -0.00006 0.00000 -0.00106 -0.00061 -0.00021 126 3PZ 0.00003 -0.00004 0.00018 0.00006 0.00004 127 4XX 0.00000 0.00000 -0.00004 0.00000 -0.00004 128 4YY 0.00000 0.00000 0.00001 -0.00001 0.00002 129 4ZZ 0.00000 0.00000 0.00002 0.00002 -0.00001 130 4XY 0.00000 0.00000 -0.00002 0.00001 0.00001 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00009 0.00004 -0.00002 134 2S -0.00006 -0.00003 0.00122 0.00080 -0.00045 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 136 2S 0.00000 0.00000 -0.00006 0.00016 0.00009 137 17 O 1S 0.00000 0.00000 -0.00009 0.00003 -0.00010 138 2S -0.00003 0.00000 0.00151 -0.00037 0.00101 139 2PX -0.00013 0.00000 -0.00024 0.00018 -0.00158 140 2PY -0.00025 -0.00001 -0.00346 0.00085 -0.00459 141 2PZ -0.00003 0.00000 -0.00014 0.00012 -0.00032 142 3S 0.00106 -0.00033 0.00962 -0.00337 0.00913 143 3PX -0.00207 -0.00005 -0.00112 0.00031 -0.00489 144 3PY -0.00413 -0.00019 -0.01538 0.00222 -0.01312 145 3PZ -0.00055 -0.00010 -0.00064 0.00045 -0.00127 146 4XX -0.00003 0.00000 0.00001 0.00002 -0.00025 147 4YY -0.00005 0.00000 -0.00046 0.00007 -0.00057 148 4ZZ -0.00001 0.00000 -0.00007 0.00002 -0.00011 149 4XY 0.00009 0.00000 -0.00001 0.00003 0.00006 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00002 0.00000 0.00001 0.00002 0.00003 152 18 O 1S -0.00003 -0.00010 0.00146 0.00017 -0.00016 153 2S 0.00083 0.00191 -0.02191 -0.00377 0.00175 154 2PX 0.00521 0.00869 0.01037 0.00384 0.00115 155 2PY -0.00023 0.00071 0.00272 0.00038 0.00522 156 2PZ 0.00055 -0.00049 -0.00011 0.00938 0.00026 157 3S -0.00190 0.00350 -0.06800 -0.01179 0.00100 158 3PX 0.00724 0.00943 0.01925 0.00153 0.00171 159 3PY -0.00322 0.00147 0.00740 0.00121 0.01162 160 3PZ 0.00077 -0.00446 -0.00148 0.01560 0.00049 161 4XX 0.00092 0.00099 0.00264 -0.00021 0.00040 162 4YY 0.00000 0.00007 0.00059 0.00051 -0.00016 163 4ZZ 0.00013 0.00001 -0.00005 0.00016 0.00016 164 4XY 0.00046 0.00038 0.00032 0.00006 0.00047 165 4XZ 0.00009 0.00035 0.00015 0.00005 0.00001 166 4YZ 0.00010 0.00000 0.00002 0.00012 0.00005 167 19 C 1S 0.00000 0.00000 0.00006 0.00012 0.00008 168 2S -0.00018 -0.00007 -0.00069 -0.00123 -0.00133 169 2PX -0.00019 -0.00024 -0.00343 -0.00213 -0.00041 170 2PY 0.00002 -0.00015 0.00058 -0.00272 -0.00066 171 2PZ -0.00011 -0.00001 -0.00112 -0.00187 -0.00016 172 3S -0.00148 -0.00065 0.00055 -0.00164 -0.00340 173 3PX -0.00116 -0.00151 -0.00725 -0.00183 -0.00088 174 3PY 0.00001 -0.00098 0.00053 -0.00331 0.00012 175 3PZ -0.00058 0.00000 -0.00292 -0.00028 -0.00054 176 4XX 0.00000 0.00007 0.00035 0.00026 0.00000 177 4YY 0.00000 -0.00002 -0.00020 -0.00077 0.00008 178 4ZZ -0.00001 0.00000 -0.00002 0.00070 -0.00006 179 4XY 0.00000 0.00001 0.00005 -0.00013 -0.00005 180 4XZ 0.00000 0.00001 -0.00007 0.00006 0.00001 181 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 182 20 H 1S 0.00000 0.00000 0.00014 0.00011 -0.00002 183 2S 0.00002 0.00004 0.00118 0.00036 0.00013 184 21 H 1S 0.00000 0.00000 0.00006 0.00051 -0.00007 185 2S 0.00004 0.00007 -0.00073 0.00343 -0.00002 186 22 H 1S 0.00000 0.00000 0.00003 0.00008 0.00002 187 2S 0.00002 0.00026 0.00046 0.00076 0.00017 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00001 0.00002 -0.00006 0.00004 86 87 88 89 90 86 3PZ 0.06335 87 4XX 0.00000 0.00341 88 4YY 0.00000 -0.00030 0.00183 89 4ZZ 0.00000 -0.00046 -0.00012 0.00220 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00133 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.04257 -0.00151 -0.00094 0.00627 0.00003 94 2S 0.03892 -0.00416 -0.00156 0.00681 0.00000 95 9 H 1S -0.00060 -0.00001 0.00005 -0.00001 0.00004 96 2S -0.00221 -0.00026 0.00079 -0.00021 0.00007 97 10 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00001 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00004 0.00003 0.00000 0.00000 0.00000 101 2PX -0.00029 0.00018 0.00000 -0.00001 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ -0.00006 0.00000 0.00000 0.00000 0.00000 104 3S -0.00010 0.00015 -0.00002 0.00000 0.00000 105 3PX -0.00062 0.00065 -0.00005 -0.00008 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 107 3PZ -0.00058 0.00000 0.00000 -0.00001 0.00000 108 4XX 0.00003 0.00000 0.00000 0.00000 0.00000 109 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ -0.00003 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 115 2S 0.00025 -0.00010 0.00000 0.00006 -0.00001 116 13 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 117 2S 0.00028 -0.00002 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00001 0.00000 0.00000 0.00000 0.00000 120 2PX -0.00003 0.00000 0.00000 0.00000 0.00000 121 2PY -0.00005 0.00000 0.00000 0.00000 0.00000 122 2PZ -0.00012 0.00000 0.00000 0.00000 0.00000 123 3S -0.00015 -0.00001 0.00001 0.00002 -0.00001 124 3PX -0.00009 0.00000 -0.00003 0.00003 -0.00001 125 3PY -0.00010 -0.00002 0.00002 -0.00001 0.00000 126 3PZ -0.00035 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S -0.00004 0.00000 0.00000 0.00000 0.00000 134 2S -0.00028 0.00001 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00001 0.00000 0.00000 0.00000 0.00000 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00011 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00022 0.00000 0.00000 0.00000 0.00001 140 2PY 0.00015 0.00000 0.00001 0.00000 0.00001 141 2PZ 0.00009 0.00000 0.00000 0.00000 0.00000 142 3S -0.00044 -0.00008 0.00010 0.00004 -0.00004 143 3PX 0.00055 0.00000 0.00004 0.00003 0.00013 144 3PY 0.00046 -0.00012 0.00014 0.00004 0.00012 145 3PZ 0.00029 0.00001 0.00001 -0.00001 0.00001 146 4XX 0.00005 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00003 0.00000 0.00000 0.00000 0.00001 148 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00002 0.00000 0.00001 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 152 18 O 1S 0.00024 -0.00010 0.00000 0.00001 -0.00004 153 2S -0.00282 0.00249 -0.00010 -0.00021 0.00075 154 2PX 0.00448 0.00152 -0.00050 -0.00007 0.00102 155 2PY 0.00031 0.00113 0.00014 -0.00001 0.00064 156 2PZ 0.00198 0.00286 -0.00010 0.00017 0.00024 157 3S -0.00614 0.00445 0.00027 -0.00138 0.00104 158 3PX 0.00640 0.00105 -0.00194 0.00057 0.00038 159 3PY 0.00068 0.00178 -0.00035 -0.00012 0.00134 160 3PZ 0.00439 0.00414 -0.00042 -0.00081 0.00009 161 4XX 0.00053 0.00000 -0.00006 0.00001 0.00005 162 4YY 0.00016 0.00012 -0.00003 0.00000 0.00003 163 4ZZ -0.00022 -0.00011 0.00000 0.00002 0.00000 164 4XY 0.00007 0.00006 0.00001 -0.00003 -0.00002 165 4XZ 0.00036 0.00007 -0.00002 0.00000 0.00002 166 4YZ 0.00003 0.00008 0.00000 0.00000 -0.00001 167 19 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 168 2S 0.00009 0.00000 -0.00001 0.00001 0.00003 169 2PX -0.00096 0.00007 -0.00003 0.00003 0.00007 170 2PY -0.00048 -0.00002 0.00000 0.00002 0.00001 171 2PZ 0.00001 0.00002 -0.00001 0.00001 0.00004 172 3S -0.00008 -0.00016 -0.00013 0.00018 0.00011 173 3PX -0.00136 0.00000 -0.00024 0.00039 0.00010 174 3PY -0.00074 -0.00035 0.00003 0.00019 -0.00005 175 3PZ 0.00008 0.00020 -0.00010 -0.00001 0.00006 176 4XX 0.00044 0.00000 0.00000 0.00000 0.00000 177 4YY -0.00014 0.00000 0.00000 0.00000 0.00000 178 4ZZ -0.00007 0.00001 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 182 20 H 1S 0.00007 0.00000 0.00000 0.00000 0.00000 183 2S 0.00048 -0.00005 0.00000 0.00001 -0.00001 184 21 H 1S -0.00022 0.00000 0.00000 0.00000 0.00000 185 2S -0.00175 0.00009 0.00000 -0.00011 -0.00001 186 22 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 187 2S 0.00040 0.00001 0.00000 -0.00003 0.00000 188 23 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 189 2S 0.00006 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4XZ 0.00187 92 4YZ 0.00000 0.00102 93 8 H 1S 0.00014 0.00212 0.22177 94 2S 0.00005 0.00043 0.11748 0.17058 95 9 H 1S 0.00000 0.00003 -0.00001 -0.00055 0.21796 96 2S -0.00003 0.00009 -0.00061 -0.00277 0.11434 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 -0.00019 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 -0.00015 -0.00010 101 2PX -0.00001 0.00000 -0.00001 -0.00021 -0.00015 102 2PY 0.00000 0.00000 0.00000 0.00004 -0.00024 103 2PZ 0.00000 0.00000 0.00000 0.00015 -0.00005 104 3S -0.00002 0.00000 -0.00021 0.00055 -0.00341 105 3PX -0.00004 0.00000 0.00004 0.00166 -0.00191 106 3PY 0.00000 0.00000 -0.00006 0.00006 -0.00067 107 3PZ -0.00006 0.00000 -0.00048 -0.00117 -0.00056 108 4XX 0.00000 0.00000 0.00000 -0.00009 -0.00001 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00004 110 4ZZ 0.00000 0.00000 0.00000 0.00007 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00004 112 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 114 12 H 1S 0.00000 0.00000 0.00000 0.00053 0.00000 115 2S 0.00002 0.00000 0.00061 0.00540 -0.00032 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 117 2S 0.00001 0.00000 0.00000 -0.00023 -0.00046 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00003 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00004 0.00000 121 2PY 0.00000 0.00000 0.00000 -0.00005 0.00000 122 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 123 3S 0.00000 0.00000 0.00004 0.00070 0.00009 124 3PX 0.00000 0.00000 0.00003 0.00032 0.00001 125 3PY 0.00000 0.00000 -0.00002 -0.00041 0.00025 126 3PZ 0.00000 0.00000 -0.00002 -0.00016 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 134 2S 0.00000 0.00000 -0.00001 -0.00041 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00002 0.00000 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00003 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00007 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00015 0.00000 141 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 142 3S 0.00000 0.00000 0.00002 0.00041 0.00000 143 3PX -0.00001 0.00003 0.00002 0.00047 0.00000 144 3PY -0.00001 0.00002 0.00004 0.00124 0.00000 145 3PZ 0.00002 -0.00002 0.00000 -0.00012 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 148 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 152 18 O 1S -0.00004 -0.00001 0.00000 0.00014 0.00000 153 2S 0.00077 0.00011 -0.00007 -0.00200 0.00000 154 2PX 0.00299 0.00024 -0.00001 0.00009 0.00000 155 2PY 0.00024 0.00010 0.00000 -0.00001 0.00000 156 2PZ 0.00026 0.00001 -0.00024 -0.00550 0.00000 157 3S 0.00073 0.00018 -0.00261 -0.01094 -0.00004 158 3PX 0.00152 0.00013 0.00087 0.00396 -0.00017 159 3PY 0.00018 0.00022 -0.00001 0.00002 -0.00002 160 3PZ 0.00162 0.00006 -0.00506 -0.02121 0.00000 161 4XX 0.00008 0.00002 0.00002 0.00001 0.00000 162 4YY 0.00001 0.00000 0.00000 0.00001 0.00000 163 4ZZ 0.00001 0.00000 0.00007 0.00059 0.00000 164 4XY 0.00011 -0.00001 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00001 0.00009 0.00013 0.00000 166 4YZ 0.00002 0.00000 0.00000 0.00001 0.00000 167 19 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 168 2S 0.00000 0.00001 0.00000 0.00022 0.00000 169 2PX 0.00004 0.00002 0.00000 0.00025 0.00000 170 2PY 0.00000 0.00000 0.00000 0.00020 0.00000 171 2PZ 0.00001 0.00000 0.00000 0.00032 0.00000 172 3S -0.00006 0.00003 0.00015 0.00125 0.00000 173 3PX 0.00008 0.00003 0.00022 0.00184 0.00000 174 3PY -0.00002 -0.00002 0.00022 0.00136 0.00000 175 3PZ -0.00001 0.00000 0.00002 0.00031 0.00000 176 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 177 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 178 4ZZ 0.00000 0.00000 0.00000 -0.00006 0.00000 179 4XY 0.00001 0.00000 0.00000 0.00001 0.00000 180 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 181 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 183 2S 0.00002 0.00000 0.00000 0.00025 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 185 2S -0.00009 0.00000 -0.00001 -0.00050 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 187 2S 0.00000 0.00000 0.00000 -0.00017 -0.00084 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00002 0.00000 96 97 98 99 100 96 2S 0.16020 97 10 H 1S 0.00000 0.21796 98 2S 0.00000 0.11434 0.16020 99 11 C 1S 0.00011 0.00000 0.00000 2.05162 100 2S -0.00167 0.00000 0.00006 -0.01180 0.30577 101 2PX -0.00241 0.00000 0.00004 0.00000 0.00000 102 2PY -0.00375 0.00000 0.00029 0.00000 0.00000 103 2PZ -0.00072 0.00000 0.00001 0.00000 0.00000 104 3S -0.01039 0.00009 0.00142 -0.03506 0.23531 105 3PX -0.00556 0.00001 0.00025 0.00000 0.00000 106 3PY -0.00389 0.00025 0.00284 0.00000 0.00000 107 3PZ -0.00161 0.00000 0.00003 0.00000 0.00000 108 4XX -0.00032 0.00000 0.00000 -0.00132 -0.00186 109 4YY 0.00061 0.00000 0.00000 -0.00122 -0.00374 110 4ZZ -0.00010 0.00000 0.00000 -0.00139 -0.00045 111 4XY 0.00012 0.00000 -0.00001 0.00000 0.00000 112 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00004 0.00000 0.00000 0.00000 0.00000 114 12 H 1S -0.00028 0.00000 0.00000 -0.00167 0.02732 115 2S -0.00125 0.00000 -0.00015 -0.00050 0.00892 116 13 H 1S -0.00037 0.00000 0.00000 -0.00174 0.02877 117 2S -0.00173 0.00000 -0.00013 -0.00075 0.01243 118 14 C 1S 0.00000 0.00000 0.00011 0.00000 -0.00014 119 2S 0.00006 -0.00010 -0.00167 -0.00014 0.00373 120 2PX 0.00004 -0.00015 -0.00241 0.00000 0.00000 121 2PY 0.00029 -0.00024 -0.00375 -0.00106 0.02281 122 2PZ 0.00001 -0.00005 -0.00072 0.00000 0.00000 123 3S 0.00142 -0.00341 -0.01039 0.00021 0.00370 124 3PX 0.00025 -0.00191 -0.00556 0.00000 0.00000 125 3PY 0.00284 -0.00067 -0.00389 -0.00137 0.01944 126 3PZ 0.00003 -0.00056 -0.00161 0.00000 0.00000 127 4XX 0.00000 -0.00001 -0.00032 0.00000 -0.00021 128 4YY 0.00000 0.00004 0.00061 -0.00011 0.00256 129 4ZZ 0.00000 0.00000 -0.00010 0.00000 -0.00025 130 4XY -0.00001 0.00004 0.00012 0.00000 0.00000 131 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 132 4YZ 0.00000 0.00001 0.00004 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 -0.00028 0.00000 -0.00013 134 2S -0.00015 -0.00032 -0.00125 0.00013 -0.00226 135 16 H 1S 0.00000 -0.00001 -0.00037 0.00000 -0.00011 136 2S -0.00013 -0.00046 -0.00173 0.00012 -0.00201 137 17 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 138 2S 0.00000 0.00000 0.00014 0.00000 0.00000 139 2PX 0.00000 0.00000 -0.00025 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00019 0.00000 0.00000 141 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 142 3S 0.00001 -0.00004 0.00114 0.00000 0.00000 143 3PX -0.00004 -0.00017 -0.00162 0.00000 0.00000 144 3PY -0.00004 -0.00002 0.00111 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00004 0.00000 0.00000 146 4XX 0.00000 0.00000 -0.00005 0.00000 0.00000 147 4YY 0.00000 0.00000 -0.00002 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 153 2S 0.00014 0.00000 0.00000 0.00000 0.00000 154 2PX -0.00025 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00019 0.00000 0.00000 0.00000 0.00000 156 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 157 3S 0.00114 0.00000 0.00001 0.00000 0.00000 158 3PX -0.00162 0.00000 -0.00004 0.00000 0.00001 159 3PY 0.00111 0.00000 -0.00004 0.00000 0.00000 160 3PZ 0.00004 0.00000 0.00000 0.00000 0.00000 161 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 162 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 169 2PX -0.00001 0.00000 -0.00001 0.00000 0.00000 170 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S -0.00017 0.00000 -0.00017 0.00000 0.00000 173 3PX -0.00015 0.00000 -0.00015 0.00000 0.00000 174 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 175 3PZ -0.00001 0.00000 -0.00001 0.00000 0.00000 176 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00009 0.00000 0.00009 0.00000 0.00000 186 22 H 1S -0.00074 0.00000 0.00000 0.00000 0.00000 187 2S -0.00407 0.00000 -0.00013 0.00000 0.00007 188 23 H 1S 0.00000 -0.00001 -0.00074 0.00000 0.00000 189 2S -0.00013 -0.00084 -0.00407 0.00000 0.00000 101 102 103 104 105 101 2PX 0.39274 102 2PY 0.00000 0.38064 103 2PZ 0.00000 0.00000 0.40359 104 3S 0.00000 0.00000 0.00000 0.32721 105 3PX 0.10895 0.00000 0.00000 0.00000 0.09913 106 3PY 0.00000 0.10050 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.10240 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 -0.00085 0.00000 109 4YY 0.00000 0.00000 0.00000 -0.00286 0.00000 110 4ZZ 0.00000 0.00000 0.00000 -0.00026 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00018 0.01172 0.08557 0.03240 0.00012 115 2S 0.00015 0.00712 0.05674 0.00322 0.00017 116 13 H 1S 0.06122 0.01187 0.02511 0.03122 0.04124 117 2S 0.03924 0.00703 0.01575 0.00176 0.04229 118 14 C 1S 0.00000 -0.00106 0.00000 0.00021 0.00000 119 2S 0.00000 0.02281 0.00000 0.00370 0.00000 120 2PX 0.00064 0.00000 0.00000 0.00000 -0.00100 121 2PY 0.00000 0.07778 0.00000 0.02794 0.00000 122 2PZ 0.00000 0.00000 0.00034 0.00000 0.00000 123 3S 0.00000 0.02794 0.00000 -0.00226 0.00000 124 3PX -0.00100 0.00000 0.00000 0.00000 -0.00353 125 3PY 0.00000 0.03485 0.00000 0.01737 0.00000 126 3PZ 0.00000 0.00000 -0.00022 0.00000 0.00000 127 4XX 0.00000 -0.00064 0.00000 -0.00102 0.00000 128 4YY 0.00000 0.00260 0.00000 0.00387 0.00000 129 4ZZ 0.00000 -0.00060 0.00000 -0.00118 0.00000 130 4XY 0.00107 0.00000 0.00000 0.00000 0.00077 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00111 0.00000 0.00000 133 15 H 1S 0.00000 -0.00033 -0.00012 -0.00213 -0.00001 134 2S 0.00003 -0.00485 -0.00159 -0.00771 0.00002 135 16 H 1S -0.00010 -0.00032 -0.00004 -0.00151 -0.00106 136 2S -0.00104 -0.00456 -0.00076 -0.00588 -0.00254 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00004 0.00004 144 3PY 0.00000 0.00000 0.00000 0.00003 0.00007 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00001 154 2PX 0.00000 0.00000 0.00000 0.00003 0.00009 155 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 156 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 157 3S 0.00001 0.00000 0.00000 0.00017 0.00052 158 3PX 0.00005 0.00000 0.00000 0.00058 0.00135 159 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00006 160 3PZ 0.00000 0.00000 0.00000 -0.00005 -0.00012 161 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S 0.00000 0.00000 0.00000 -0.00004 -0.00005 173 3PX 0.00000 0.00000 0.00000 0.00002 0.00004 174 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 175 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 176 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00001 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 -0.00002 -0.00004 186 22 H 1S 0.00000 0.00000 0.00000 0.00004 0.00010 187 2S 0.00012 0.00002 0.00020 0.00067 0.00101 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00001 -0.00002 -0.00006 106 107 108 109 110 106 3PY 0.08829 107 3PZ 0.00000 0.08414 108 4XX 0.00000 0.00000 0.00126 109 4YY 0.00000 0.00000 -0.00010 0.00125 110 4ZZ 0.00000 0.00000 -0.00013 -0.00013 0.00143 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00743 0.05374 -0.00095 -0.00089 0.00567 115 2S 0.00654 0.05372 -0.00273 -0.00148 0.00562 116 13 H 1S 0.00817 0.01469 0.00251 -0.00082 -0.00045 117 2S 0.00723 0.01413 0.00307 -0.00133 -0.00096 118 14 C 1S -0.00137 0.00000 0.00000 -0.00011 0.00000 119 2S 0.01944 0.00000 -0.00021 0.00256 -0.00025 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.03485 0.00000 -0.00064 0.00260 -0.00060 122 2PZ 0.00000 -0.00022 0.00000 0.00000 0.00000 123 3S 0.01737 0.00000 -0.00102 0.00387 -0.00118 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.01562 0.00000 -0.00161 0.00192 -0.00119 126 3PZ 0.00000 -0.00108 0.00000 0.00000 0.00000 127 4XX -0.00161 0.00000 0.00001 -0.00002 0.00000 128 4YY 0.00192 0.00000 -0.00002 -0.00002 -0.00001 129 4ZZ -0.00119 0.00000 0.00000 -0.00001 0.00001 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00070 0.00000 0.00000 0.00000 133 15 H 1S -0.00234 -0.00101 0.00000 0.00002 0.00000 134 2S -0.00733 -0.00330 0.00020 -0.00015 0.00001 135 16 H 1S -0.00244 -0.00017 0.00000 0.00002 0.00000 136 2S -0.00716 -0.00116 0.00001 -0.00009 0.00017 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00003 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 157 3S 0.00002 0.00000 0.00000 0.00000 0.00000 158 3PX 0.00006 0.00008 0.00000 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00014 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S 0.00001 0.00000 0.00000 0.00000 0.00000 173 3PX 0.00001 0.00001 0.00000 0.00000 0.00000 174 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 186 22 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 187 2S 0.00016 0.00064 0.00001 0.00000 -0.00002 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00004 -0.00006 0.00000 0.00000 0.00000 111 112 113 114 115 111 4XY 0.00086 112 4XZ 0.00000 0.00088 113 4YZ 0.00000 0.00000 0.00089 114 12 H 1S 0.00001 0.00004 0.00198 0.21524 115 2S 0.00000 0.00002 0.00044 0.11416 0.16241 116 13 H 1S 0.00149 0.00255 0.00053 -0.00049 -0.00776 117 2S 0.00030 0.00053 0.00013 -0.00717 -0.02136 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00013 119 2S 0.00000 0.00000 0.00000 -0.00013 -0.00226 120 2PX 0.00107 0.00000 0.00000 0.00000 0.00003 121 2PY 0.00000 0.00000 0.00000 -0.00033 -0.00485 122 2PZ 0.00000 0.00000 0.00111 -0.00012 -0.00159 123 3S 0.00000 0.00000 0.00000 -0.00213 -0.00771 124 3PX 0.00077 0.00000 0.00000 -0.00001 0.00002 125 3PY 0.00000 0.00000 0.00000 -0.00234 -0.00733 126 3PZ 0.00000 0.00000 0.00070 -0.00101 -0.00330 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00020 128 4YY 0.00000 0.00000 0.00000 0.00002 -0.00015 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 130 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 -0.00015 0.00006 0.00030 133 15 H 1S 0.00000 0.00000 0.00006 -0.00003 -0.00142 134 2S 0.00000 0.00000 0.00030 -0.00142 -0.00581 135 16 H 1S 0.00004 0.00000 0.00002 0.00000 0.00034 136 2S 0.00021 -0.00002 0.00010 0.00037 0.00357 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00001 158 3PX 0.00000 0.00000 0.00000 0.00000 0.00009 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 174 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 176 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00001 0.00000 0.00000 -0.00017 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00002 116 117 118 119 120 116 13 H 1S 0.21494 117 2S 0.11019 0.14807 118 14 C 1S 0.00000 0.00012 2.05162 119 2S -0.00011 -0.00201 -0.01180 0.30577 120 2PX -0.00010 -0.00104 0.00000 0.00000 0.39274 121 2PY -0.00032 -0.00456 0.00000 0.00000 0.00000 122 2PZ -0.00004 -0.00076 0.00000 0.00000 0.00000 123 3S -0.00151 -0.00588 -0.03506 0.23531 0.00000 124 3PX -0.00105 -0.00254 0.00000 0.00000 0.10895 125 3PY -0.00244 -0.00716 0.00000 0.00000 0.00000 126 3PZ -0.00017 -0.00116 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00001 -0.00132 -0.00186 0.00000 128 4YY 0.00002 -0.00009 -0.00122 -0.00374 0.00000 129 4ZZ 0.00000 0.00017 -0.00139 -0.00045 0.00000 130 4XY 0.00004 0.00021 0.00000 0.00000 0.00000 131 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 132 4YZ 0.00002 0.00010 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00037 -0.00167 0.02732 0.00018 134 2S 0.00034 0.00357 -0.00050 0.00892 0.00015 135 16 H 1S -0.00004 -0.00158 -0.00174 0.02877 0.06122 136 2S -0.00158 -0.00666 -0.00075 0.01243 0.03924 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00001 143 3PX 0.00000 0.00000 0.00000 0.00001 0.00005 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 158 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 187 2S 0.00002 0.00046 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00001 0.00000 0.00007 0.00012 121 122 123 124 125 121 2PY 0.38064 122 2PZ 0.00000 0.40359 123 3S 0.00000 0.00000 0.32721 124 3PX 0.00000 0.00000 0.00000 0.09913 125 3PY 0.10050 0.00000 0.00000 0.00000 0.08829 126 3PZ 0.00000 0.10240 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 -0.00085 0.00000 0.00000 128 4YY 0.00000 0.00000 -0.00286 0.00000 0.00000 129 4ZZ 0.00000 0.00000 -0.00026 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.01171 0.08557 0.03240 0.00012 0.00743 134 2S 0.00712 0.05675 0.00322 0.00017 0.00654 135 16 H 1S 0.01187 0.02511 0.03122 0.04124 0.00817 136 2S 0.00703 0.01575 0.00176 0.04229 0.00723 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00001 0.00000 139 2PX 0.00000 0.00000 0.00003 0.00009 0.00000 140 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 141 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 142 3S 0.00000 0.00000 0.00017 0.00052 0.00002 143 3PX 0.00000 0.00000 0.00058 0.00135 0.00006 144 3PY 0.00000 0.00000 -0.00004 -0.00006 0.00000 145 3PZ 0.00000 0.00000 -0.00005 -0.00012 0.00000 146 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00004 0.00004 0.00003 159 3PY 0.00000 0.00000 0.00003 0.00007 0.00001 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S 0.00000 0.00000 -0.00004 -0.00005 0.00001 173 3PX 0.00000 0.00000 0.00002 0.00004 0.00001 174 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 175 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 176 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00001 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 -0.00002 -0.00004 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00001 -0.00002 -0.00006 0.00004 188 23 H 1S 0.00000 0.00000 0.00004 0.00010 0.00001 189 2S 0.00002 0.00020 0.00067 0.00101 0.00016 126 127 128 129 130 126 3PZ 0.08414 127 4XX 0.00000 0.00126 128 4YY 0.00000 -0.00010 0.00125 129 4ZZ 0.00000 -0.00013 -0.00013 0.00143 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00086 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.05374 -0.00095 -0.00089 0.00567 0.00001 134 2S 0.05372 -0.00273 -0.00148 0.00562 0.00000 135 16 H 1S 0.01469 0.00251 -0.00082 -0.00045 0.00149 136 2S 0.01413 0.00307 -0.00133 -0.00096 0.00030 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00008 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00014 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 174 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S -0.00002 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00006 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00064 0.00001 0.00000 -0.00002 0.00000 131 132 133 134 135 131 4XZ 0.00088 132 4YZ 0.00000 0.00089 133 15 H 1S 0.00004 0.00198 0.21524 134 2S 0.00002 0.00044 0.11416 0.16241 135 16 H 1S 0.00255 0.00053 -0.00049 -0.00776 0.21494 136 2S 0.00053 0.00013 -0.00717 -0.02136 0.11019 137 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00001 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00009 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 174 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 176 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00002 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 0.00000 0.00000 -0.00017 0.00002 136 137 138 139 140 136 2S 0.14807 137 17 O 1S 0.00000 2.07570 138 2S 0.00000 -0.04133 0.49751 139 2PX 0.00000 0.00000 0.00000 0.59357 140 2PY 0.00000 0.00000 0.00000 0.00000 0.66305 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00001 -0.04166 0.45674 0.00000 0.00000 143 3PX -0.00005 0.00000 0.00000 0.17782 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.21461 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 -0.00055 -0.00029 0.00000 0.00000 147 4YY 0.00000 -0.00042 -0.00473 0.00000 0.00000 148 4ZZ 0.00000 -0.00041 -0.00506 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 -0.00001 0.00000 -0.00010 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 -0.00002 0.00040 0.00000 -0.00123 158 3PX 0.00000 0.00000 0.00000 -0.00018 0.00000 159 3PY 0.00000 0.00003 -0.00077 0.00000 -0.00636 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 C 1S 0.00000 0.00000 -0.00001 -0.00005 -0.00024 168 2S 0.00000 -0.00002 0.00037 0.00266 0.01333 169 2PX 0.00000 -0.00015 0.00295 0.00007 0.01261 170 2PY 0.00000 -0.00046 0.00891 0.01072 0.02410 171 2PZ 0.00000 -0.00011 0.00213 0.00209 0.00992 172 3S 0.00000 0.00105 -0.01596 0.00186 0.01019 173 3PX 0.00000 0.00011 -0.00134 -0.00069 0.00453 174 3PY 0.00000 -0.00018 0.00075 0.00431 0.00037 175 3PZ 0.00000 0.00004 -0.00050 0.00185 0.00351 176 4XX 0.00000 0.00001 -0.00033 0.00000 0.00015 177 4YY 0.00000 -0.00009 0.00210 0.00161 -0.00055 178 4ZZ 0.00000 0.00001 -0.00022 0.00015 -0.00004 179 4XY 0.00000 -0.00005 0.00109 -0.00009 0.00256 180 4XZ 0.00000 -0.00001 0.00022 0.00001 0.00095 181 4YZ 0.00000 -0.00005 0.00113 0.00133 0.00234 182 20 H 1S 0.00000 0.00000 -0.00007 -0.00021 -0.00004 183 2S 0.00000 0.00008 -0.00143 -0.00449 -0.00122 184 21 H 1S 0.00000 0.00000 -0.00004 0.00001 -0.00003 185 2S 0.00000 0.00002 -0.00027 0.00070 -0.00097 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 189 2S 0.00046 0.00000 0.00000 0.00001 0.00000 141 142 143 144 145 141 2PZ 0.77395 142 3S 0.00000 0.77606 143 3PX 0.00000 0.00000 0.22228 144 3PY 0.00000 0.00000 0.00000 0.27957 145 3PZ 0.26392 0.00000 0.00000 0.00000 0.36458 146 4XX 0.00000 -0.00132 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.01321 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00727 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 O 1S 0.00000 -0.00002 0.00000 0.00003 0.00000 153 2S 0.00000 0.00040 0.00000 -0.00077 0.00000 154 2PX 0.00000 0.00000 -0.00018 0.00000 0.00000 155 2PY 0.00000 -0.00123 0.00000 -0.00636 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 157 3S 0.00000 0.00680 0.00000 -0.00601 0.00000 158 3PX 0.00000 0.00000 -0.00156 0.00000 0.00000 159 3PY 0.00000 -0.00601 0.00000 -0.02523 0.00000 160 3PZ 0.00001 0.00000 0.00000 0.00000 0.00039 161 4XX 0.00000 -0.00003 0.00000 -0.00010 0.00000 162 4YY 0.00000 -0.00031 0.00000 0.00008 0.00000 163 4ZZ 0.00000 0.00002 0.00000 -0.00002 0.00000 164 4XY 0.00000 0.00000 -0.00004 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 167 19 C 1S -0.00005 0.00085 -0.00030 -0.00315 -0.00034 168 2S 0.00241 -0.01462 0.00291 0.03109 0.00342 169 2PX 0.00215 0.00370 -0.00311 0.01636 0.00150 170 2PY 0.01000 0.00831 0.00919 0.01948 0.01151 171 2PZ -0.00035 0.00244 0.00122 0.01318 -0.00497 172 3S 0.00128 -0.06155 0.00160 0.02324 0.00061 173 3PX 0.00176 -0.00389 -0.00121 0.00681 0.00253 174 3PY 0.00585 -0.00257 0.00444 0.00000 0.00933 175 3PZ 0.00314 -0.00282 0.00269 0.00544 0.00855 176 4XX 0.00035 -0.00186 -0.00104 0.00065 0.00132 177 4YY 0.00169 0.00645 0.00193 -0.00104 0.00255 178 4ZZ 0.00013 -0.00143 0.00084 0.00002 -0.00133 179 4XY 0.00141 0.00075 0.00046 0.00100 0.00092 180 4XZ 0.00000 0.00009 -0.00004 0.00059 0.00021 181 4YZ -0.00002 0.00093 0.00085 0.00095 0.00104 182 20 H 1S 0.00002 -0.00211 -0.00432 -0.00042 0.00056 183 2S 0.00065 -0.00475 -0.01643 -0.00340 0.00293 184 21 H 1S -0.00028 -0.00163 0.00051 -0.00043 -0.00665 185 2S -0.00771 -0.00257 0.00347 -0.00319 -0.03076 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 0.00013 0.00014 -0.00001 -0.00012 146 147 148 149 150 146 4XX 0.00111 147 4YY -0.00010 0.00279 148 4ZZ -0.00001 -0.00003 0.00070 149 4XY 0.00000 0.00000 0.00000 0.00149 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00051 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00003 -0.00031 0.00002 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 -0.00004 0.00000 159 3PY -0.00010 0.00008 -0.00002 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00003 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 C 1S 0.00000 -0.00017 0.00000 -0.00007 -0.00001 168 2S -0.00011 0.00283 -0.00001 0.00073 0.00012 169 2PX -0.00013 0.00197 0.00005 0.00002 0.00001 170 2PY -0.00046 0.00172 -0.00002 0.00023 0.00011 171 2PZ 0.00003 0.00158 -0.00003 0.00034 0.00004 172 3S 0.00003 0.00292 0.00055 0.00026 0.00003 173 3PX -0.00044 0.00084 0.00017 0.00013 0.00006 174 3PY -0.00032 0.00007 0.00041 0.00004 -0.00001 175 3PZ -0.00013 0.00072 -0.00017 0.00008 0.00003 176 4XX 0.00004 0.00001 -0.00003 0.00000 0.00000 177 4YY -0.00013 -0.00007 -0.00005 0.00010 -0.00004 178 4ZZ -0.00003 0.00001 0.00002 -0.00001 0.00000 179 4XY 0.00000 0.00013 -0.00003 -0.00001 0.00000 180 4XZ 0.00000 0.00014 0.00000 0.00000 0.00000 181 4YZ -0.00004 0.00016 0.00000 0.00005 -0.00001 182 20 H 1S 0.00013 0.00000 -0.00001 0.00004 0.00000 183 2S 0.00094 -0.00031 -0.00021 -0.00002 -0.00001 184 21 H 1S -0.00001 0.00000 0.00007 0.00000 0.00002 185 2S -0.00029 -0.00015 0.00059 0.00001 0.00008 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 151 152 153 154 155 151 4YZ 0.00133 152 18 O 1S 0.00000 2.07570 153 2S 0.00000 -0.04133 0.49751 154 2PX 0.00000 0.00000 0.00000 0.59357 155 2PY 0.00000 0.00000 0.00000 0.00000 0.66305 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 -0.04166 0.45674 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.17781 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.21461 160 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 -0.00055 -0.00029 0.00000 0.00000 162 4YY 0.00000 -0.00042 -0.00473 0.00000 0.00000 163 4ZZ 0.00000 -0.00041 -0.00506 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 C 1S -0.00008 0.00000 -0.00001 -0.00005 -0.00024 168 2S 0.00085 -0.00002 0.00037 0.00266 0.01333 169 2PX 0.00059 -0.00015 0.00295 0.00006 0.01261 170 2PY 0.00083 -0.00046 0.00892 0.01072 0.02410 171 2PZ 0.00008 -0.00011 0.00213 0.00209 0.00992 172 3S 0.00027 0.00105 -0.01596 0.00186 0.01019 173 3PX 0.00011 0.00011 -0.00134 -0.00069 0.00453 174 3PY 0.00005 -0.00018 0.00075 0.00431 0.00037 175 3PZ 0.00028 0.00004 -0.00050 0.00185 0.00351 176 4XX 0.00001 0.00001 -0.00033 0.00000 0.00015 177 4YY 0.00010 -0.00009 0.00210 0.00161 -0.00055 178 4ZZ 0.00001 0.00001 -0.00022 0.00015 -0.00004 179 4XY 0.00012 -0.00005 0.00109 -0.00009 0.00256 180 4XZ 0.00000 -0.00001 0.00022 0.00001 0.00095 181 4YZ 0.00001 -0.00005 0.00113 0.00133 0.00234 182 20 H 1S 0.00000 0.00000 -0.00007 -0.00021 -0.00004 183 2S 0.00001 0.00008 -0.00143 -0.00449 -0.00122 184 21 H 1S 0.00002 0.00000 -0.00004 0.00001 -0.00003 185 2S -0.00017 0.00002 -0.00027 0.00070 -0.00097 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 2PZ 0.77395 157 3S 0.00000 0.77606 158 3PX 0.00000 0.00000 0.22228 159 3PY 0.00000 0.00000 0.00000 0.27957 160 3PZ 0.26392 0.00000 0.00000 0.00000 0.36459 161 4XX 0.00000 -0.00132 0.00000 0.00000 0.00000 162 4YY 0.00000 -0.01321 0.00000 0.00000 0.00000 163 4ZZ 0.00000 -0.00727 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 C 1S -0.00005 0.00085 -0.00030 -0.00315 -0.00034 168 2S 0.00241 -0.01462 0.00291 0.03109 0.00342 169 2PX 0.00215 0.00370 -0.00311 0.01636 0.00150 170 2PY 0.01000 0.00831 0.00918 0.01948 0.01151 171 2PZ -0.00035 0.00244 0.00122 0.01318 -0.00497 172 3S 0.00128 -0.06155 0.00160 0.02324 0.00061 173 3PX 0.00176 -0.00389 -0.00121 0.00681 0.00253 174 3PY 0.00585 -0.00257 0.00444 0.00000 0.00933 175 3PZ 0.00314 -0.00282 0.00269 0.00544 0.00855 176 4XX 0.00035 -0.00186 -0.00104 0.00064 0.00132 177 4YY 0.00169 0.00645 0.00193 -0.00104 0.00255 178 4ZZ 0.00013 -0.00143 0.00084 0.00002 -0.00133 179 4XY 0.00141 0.00075 0.00046 0.00100 0.00092 180 4XZ 0.00000 0.00009 -0.00004 0.00059 0.00021 181 4YZ -0.00002 0.00093 0.00085 0.00095 0.00104 182 20 H 1S 0.00002 -0.00211 -0.00432 -0.00042 0.00056 183 2S 0.00065 -0.00475 -0.01643 -0.00340 0.00293 184 21 H 1S -0.00028 -0.00163 0.00051 -0.00043 -0.00665 185 2S -0.00771 -0.00257 0.00347 -0.00319 -0.03076 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 0.00013 0.00014 -0.00001 -0.00012 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 161 162 163 164 165 161 4XX 0.00111 162 4YY -0.00010 0.00279 163 4ZZ -0.00001 -0.00003 0.00070 164 4XY 0.00000 0.00000 0.00000 0.00149 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00051 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 C 1S 0.00000 -0.00017 0.00000 -0.00007 -0.00001 168 2S -0.00011 0.00283 -0.00001 0.00073 0.00012 169 2PX -0.00013 0.00197 0.00005 0.00002 0.00001 170 2PY -0.00046 0.00172 -0.00002 0.00023 0.00011 171 2PZ 0.00003 0.00158 -0.00003 0.00034 0.00004 172 3S 0.00003 0.00292 0.00055 0.00026 0.00003 173 3PX -0.00044 0.00084 0.00017 0.00013 0.00006 174 3PY -0.00032 0.00007 0.00041 0.00004 -0.00001 175 3PZ -0.00013 0.00072 -0.00017 0.00008 0.00003 176 4XX 0.00004 0.00001 -0.00003 0.00000 0.00000 177 4YY -0.00013 -0.00007 -0.00005 0.00010 -0.00004 178 4ZZ -0.00003 0.00001 0.00002 -0.00001 0.00000 179 4XY 0.00000 0.00013 -0.00003 -0.00001 0.00000 180 4XZ 0.00000 0.00014 0.00000 0.00000 0.00000 181 4YZ -0.00004 0.00016 0.00000 0.00005 -0.00001 182 20 H 1S 0.00013 0.00000 -0.00001 0.00004 0.00000 183 2S 0.00094 -0.00031 -0.00021 -0.00002 -0.00001 184 21 H 1S -0.00001 0.00000 0.00007 0.00000 0.00002 185 2S -0.00029 -0.00015 0.00059 0.00001 0.00008 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 4YZ 0.00133 167 19 C 1S -0.00008 2.04972 168 2S 0.00085 -0.01420 0.34268 169 2PX 0.00059 0.00000 0.00000 0.41914 170 2PY 0.00083 0.00000 0.00000 0.00000 0.29689 171 2PZ 0.00008 0.00000 0.00000 0.00000 0.00000 172 3S 0.00027 -0.02726 0.20711 0.00000 0.00000 173 3PX 0.00011 0.00000 0.00000 0.08616 0.00000 174 3PY 0.00005 0.00000 0.00000 0.00000 0.04079 175 3PZ 0.00028 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00001 -0.00139 0.00004 0.00000 0.00000 177 4YY 0.00010 -0.00104 -0.00730 0.00000 0.00000 178 4ZZ 0.00001 -0.00138 -0.00064 0.00000 0.00000 179 4XY 0.00012 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 -0.00188 0.03339 0.09340 0.00000 183 2S 0.00001 -0.00118 0.01769 0.05547 0.00000 184 21 H 1S 0.00002 -0.00187 0.03259 0.00157 0.00000 185 2S -0.00017 -0.00088 0.01357 0.00143 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 2PZ 0.42928 172 3S 0.00000 0.22567 173 3PX 0.00000 0.00000 0.06214 174 3PY 0.00000 0.00000 0.00000 0.03024 175 3PZ 0.07950 0.00000 0.00000 0.00000 0.05862 176 4XX 0.00000 0.00065 0.00000 0.00000 0.00000 177 4YY 0.00000 -0.00792 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00241 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00844 0.03715 0.04716 0.00000 0.00160 183 2S 0.00671 0.01807 0.03907 0.00000 0.00171 184 21 H 1S 0.09857 0.04386 0.00030 0.00000 0.04249 185 2S 0.06143 0.02775 0.00058 0.00000 0.02890 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 187 2S 0.00000 0.00000 0.00001 -0.00002 -0.00007 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 189 2S 0.00000 0.00000 0.00001 -0.00002 -0.00006 176 177 178 179 180 176 4XX 0.00322 177 4YY -0.00038 0.00366 178 4ZZ -0.00052 -0.00056 0.00368 179 4XY 0.00000 0.00000 0.00000 0.00265 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00109 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00832 -0.00135 -0.00150 0.00000 0.00128 183 2S 0.00858 -0.00219 -0.00524 0.00000 0.00027 184 21 H 1S -0.00135 -0.00155 0.00960 0.00000 0.00009 185 2S -0.00532 -0.00366 0.01072 0.00000 -0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 4YZ 0.00284 182 20 H 1S 0.00000 0.22445 183 2S 0.00000 0.11699 0.16893 184 21 H 1S 0.00000 -0.00073 -0.01212 0.22463 185 2S 0.00000 -0.01242 -0.04459 0.12338 0.20222 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 187 2S 0.00000 0.00000 0.00000 0.00001 0.00028 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 189 2S 0.00000 0.00000 0.00000 0.00001 0.00028 186 187 188 189 186 22 H 1S 0.21556 187 2S 0.11156 0.15352 188 23 H 1S -0.00001 -0.00081 0.21556 189 2S -0.00081 -0.00512 0.11156 0.15352 Gross orbital populations: 1 1 1 C 1S 1.99210 2 2S 0.70555 3 2PX 0.57244 4 2PY 0.76838 5 2PZ 0.71952 6 3S 0.52502 7 3PX 0.42257 8 3PY 0.19649 9 3PZ 0.20268 10 4XX -0.02404 11 4YY 0.00293 12 4ZZ 0.00779 13 4XY 0.00574 14 4XZ 0.00254 15 4YZ 0.01428 16 2 C 1S 1.99291 17 2S 0.68139 18 2PX 0.68370 19 2PY 0.72317 20 2PZ 0.69257 21 3S 0.58887 22 3PX 0.23186 23 3PY 0.29443 24 3PZ 0.23490 25 4XX -0.00571 26 4YY 0.01097 27 4ZZ -0.00379 28 4XY 0.00546 29 4XZ 0.01077 30 4YZ 0.00647 31 3 C 1S 1.99291 32 2S 0.68139 33 2PX 0.68370 34 2PY 0.72317 35 2PZ 0.69257 36 3S 0.58887 37 3PX 0.23186 38 3PY 0.29443 39 3PZ 0.23490 40 4XX -0.00571 41 4YY 0.01097 42 4ZZ -0.00379 43 4XY 0.00546 44 4XZ 0.01077 45 4YZ 0.00647 46 4 C 1S 1.99210 47 2S 0.70555 48 2PX 0.57244 49 2PY 0.76837 50 2PZ 0.71952 51 3S 0.52502 52 3PX 0.42258 53 3PY 0.19649 54 3PZ 0.20269 55 4XX -0.02404 56 4YY 0.00293 57 4ZZ 0.00779 58 4XY 0.00574 59 4XZ 0.00254 60 4YZ 0.01428 61 5 C 1S 1.99261 62 2S 0.69756 63 2PX 0.60435 64 2PY 0.70764 65 2PZ 0.71347 66 3S 0.48199 67 3PX 0.13255 68 3PY 0.23491 69 3PZ 0.25930 70 4XX 0.00637 71 4YY -0.00086 72 4ZZ 0.00668 73 4XY 0.01078 74 4XZ 0.01509 75 4YZ 0.00783 76 6 H 1S 0.53916 77 2S 0.32744 78 7 C 1S 1.99261 79 2S 0.69756 80 2PX 0.60435 81 2PY 0.70764 82 2PZ 0.71347 83 3S 0.48199 84 3PX 0.13255 85 3PY 0.23491 86 3PZ 0.25930 87 4XX 0.00637 88 4YY -0.00086 89 4ZZ 0.00668 90 4XY 0.01078 91 4XZ 0.01509 92 4YZ 0.00783 93 8 H 1S 0.53916 94 2S 0.32744 95 9 H 1S 0.53453 96 2S 0.33361 97 10 H 1S 0.53453 98 2S 0.33361 99 11 C 1S 1.99223 100 2S 0.68010 101 2PX 0.69711 102 2PY 0.68298 103 2PZ 0.71298 104 3S 0.59657 105 3PX 0.29641 106 3PY 0.27492 107 3PZ 0.31778 108 4XX 0.00155 109 4YY -0.00242 110 4ZZ 0.00533 111 4XY 0.00710 112 4XZ 0.00687 113 4YZ 0.00696 114 12 H 1S 0.53121 115 2S 0.33292 116 13 H 1S 0.53091 117 2S 0.32221 118 14 C 1S 1.99223 119 2S 0.68010 120 2PX 0.69711 121 2PY 0.68298 122 2PZ 0.71298 123 3S 0.59657 124 3PX 0.29641 125 3PY 0.27492 126 3PZ 0.31778 127 4XX 0.00155 128 4YY -0.00242 129 4ZZ 0.00533 130 4XY 0.00710 131 4XZ 0.00687 132 4YZ 0.00696 133 15 H 1S 0.53121 134 2S 0.33292 135 16 H 1S 0.53091 136 2S 0.32221 137 17 O 1S 1.99232 138 2S 0.89334 139 2PX 0.87749 140 2PY 0.96182 141 2PZ 1.07858 142 3S 1.01987 143 3PX 0.47568 144 3PY 0.56538 145 3PZ 0.63507 146 4XX 0.00631 147 4YY -0.00268 148 4ZZ -0.01086 149 4XY 0.00775 150 4XZ 0.00335 151 4YZ 0.00529 152 18 O 1S 1.99232 153 2S 0.89334 154 2PX 0.87749 155 2PY 0.96183 156 2PZ 1.07858 157 3S 1.01987 158 3PX 0.47568 159 3PY 0.56538 160 3PZ 0.63507 161 4XX 0.00631 162 4YY -0.00268 163 4ZZ -0.01086 164 4XY 0.00775 165 4XZ 0.00335 166 4YZ 0.00529 167 19 C 1S 1.99195 168 2S 0.70945 169 2PX 0.71839 170 2PY 0.53872 171 2PZ 0.73217 172 3S 0.44131 173 3PX 0.23053 174 3PY 0.10518 175 3PZ 0.24303 176 4XX 0.01302 177 4YY 0.00460 178 4ZZ 0.01385 179 4XY 0.01904 180 4XZ 0.00722 181 4YZ 0.02011 182 20 H 1S 0.54209 183 2S 0.31911 184 21 H 1S 0.54247 185 2S 0.33106 186 22 H 1S 0.53063 187 2S 0.33829 188 23 H 1S 0.53063 189 2S 0.33829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.360504 -0.045469 0.664726 -0.026688 0.005960 2 C 0.360504 5.082383 0.008009 -0.045470 0.343219 -0.064674 3 C -0.045469 0.008009 5.082385 0.360506 -0.048107 0.002838 4 C 0.664726 -0.045470 0.360506 4.941696 -0.028431 0.000872 5 C -0.026688 0.343219 -0.048107 -0.028431 4.892630 0.365725 6 H 0.005960 -0.064674 0.002838 0.000872 0.365725 0.627301 7 C -0.028432 -0.048106 0.343218 -0.026687 0.331144 -0.034799 8 H 0.000872 0.002838 -0.064674 0.005960 -0.034798 -0.005568 9 H 0.006232 0.000148 0.369219 -0.036686 0.005480 -0.000193 10 H -0.036686 0.369219 0.000148 0.006232 -0.037270 -0.003932 11 C -0.030771 -0.043914 0.327552 -0.029883 -0.016249 0.000491 12 H 0.000968 0.001133 -0.036319 0.005205 0.001435 -0.000441 13 H 0.002201 0.001518 -0.025572 -0.004543 0.000220 0.000020 14 C -0.029883 0.327552 -0.043914 -0.030770 -0.033795 0.000160 15 H 0.005205 -0.036319 0.001133 0.000968 -0.005205 0.006535 16 H -0.004543 -0.025572 0.001518 0.002201 0.003783 -0.000230 17 O 0.005344 -0.049863 0.000023 -0.000936 0.246285 -0.041649 18 O -0.000935 0.000024 -0.049861 0.005344 -0.036361 0.002296 19 C 0.001171 0.000408 0.000408 0.001171 -0.059602 0.006308 20 H 0.000368 -0.000444 -0.000444 0.000368 0.003252 0.000260 21 H 0.001422 0.002649 0.002649 0.001423 0.001236 -0.000527 22 H -0.047095 0.005446 -0.042708 0.367828 0.000063 0.000019 23 H 0.367828 -0.042708 0.005446 -0.047095 0.002309 -0.000173 7 8 9 10 11 12 1 C -0.028432 0.000872 0.006232 -0.036686 -0.030771 0.000968 2 C -0.048106 0.002838 0.000148 0.369219 -0.043914 0.001133 3 C 0.343218 -0.064674 0.369219 0.000148 0.327552 -0.036319 4 C -0.026687 0.005960 -0.036686 0.006232 -0.029883 0.005205 5 C 0.331144 -0.034798 0.005480 -0.037270 -0.016249 0.001435 6 H -0.034799 -0.005568 -0.000193 -0.003932 0.000491 -0.000441 7 C 4.892628 0.365726 -0.037270 0.005480 -0.033795 -0.005205 8 H 0.365726 0.627299 -0.003932 -0.000193 0.000160 0.006535 9 H -0.037270 -0.003932 0.606830 0.000001 -0.036562 -0.001858 10 H 0.005480 -0.000193 0.000001 0.606830 0.005288 -0.000157 11 C -0.033795 0.000160 -0.036562 0.005288 5.111681 0.360620 12 H -0.005205 0.006535 -0.001858 -0.000157 0.360620 0.605967 13 H 0.003783 -0.000230 -0.002562 -0.000133 0.367222 -0.036783 14 C -0.016249 0.000491 0.005288 -0.036562 0.351544 -0.032473 15 H 0.001435 -0.000441 -0.000157 -0.001858 -0.032473 -0.008683 16 H 0.000220 0.000020 -0.000133 -0.002562 -0.030269 0.004279 17 O -0.036360 0.002296 -0.000065 0.000432 0.000215 0.000001 18 O 0.246287 -0.041649 0.000432 -0.000065 0.002811 0.000069 19 C -0.059601 0.006309 -0.000365 -0.000365 -0.000047 -0.000008 20 H 0.003253 0.000260 -0.000004 -0.000004 0.000014 0.000000 21 H 0.001235 -0.000527 0.000090 0.000090 -0.000086 -0.000003 22 H 0.002309 -0.000173 -0.005661 -0.000137 0.003026 -0.000170 23 H 0.000063 0.000019 -0.000137 -0.005661 -0.000116 0.000018 13 14 15 16 17 18 1 C 0.002201 -0.029883 0.005205 -0.004543 0.005344 -0.000935 2 C 0.001518 0.327552 -0.036319 -0.025572 -0.049863 0.000024 3 C -0.025572 -0.043914 0.001133 0.001518 0.000023 -0.049861 4 C -0.004543 -0.030770 0.000968 0.002201 -0.000936 0.005344 5 C 0.000220 -0.033795 -0.005205 0.003783 0.246285 -0.036361 6 H 0.000020 0.000160 0.006535 -0.000230 -0.041649 0.002296 7 C 0.003783 -0.016249 0.001435 0.000220 -0.036360 0.246287 8 H -0.000230 0.000491 -0.000441 0.000020 0.002296 -0.041649 9 H -0.002562 0.005288 -0.000157 -0.000133 -0.000065 0.000432 10 H -0.000133 -0.036562 -0.001858 -0.002562 0.000432 -0.000065 11 C 0.367222 0.351544 -0.032473 -0.030269 0.000215 0.002811 12 H -0.036783 -0.032473 -0.008683 0.004279 0.000001 0.000069 13 H 0.583397 -0.030269 0.004279 -0.009863 0.000001 -0.000061 14 C -0.030269 5.111680 0.360620 0.367223 0.002811 0.000215 15 H 0.004279 0.360620 0.605968 -0.036783 0.000069 0.000001 16 H -0.009863 0.367223 -0.036783 0.583397 -0.000061 0.000001 17 O 0.000001 0.002811 0.000069 -0.000061 8.247640 -0.048661 18 O -0.000061 0.000215 0.000001 0.000001 -0.048661 8.247635 19 C 0.000002 -0.000047 -0.000008 0.000002 0.264797 0.264798 20 H 0.000000 0.000014 0.000000 0.000000 -0.034085 -0.034085 21 H 0.000001 -0.000086 -0.000003 0.000001 -0.049626 -0.049625 22 H 0.000506 -0.000116 0.000018 -0.000009 -0.000027 0.000132 23 H -0.000009 0.003026 -0.000170 0.000506 0.000132 -0.000027 19 20 21 22 23 1 C 0.001171 0.000368 0.001422 -0.047095 0.367828 2 C 0.000408 -0.000444 0.002649 0.005446 -0.042708 3 C 0.000408 -0.000444 0.002649 -0.042708 0.005446 4 C 0.001171 0.000368 0.001423 0.367828 -0.047095 5 C -0.059602 0.003252 0.001236 0.000063 0.002309 6 H 0.006308 0.000260 -0.000527 0.000019 -0.000173 7 C -0.059601 0.003253 0.001235 0.002309 0.000063 8 H 0.006309 0.000260 -0.000527 -0.000173 0.000019 9 H -0.000365 -0.000004 0.000090 -0.005661 -0.000137 10 H -0.000365 -0.000004 0.000090 -0.000137 -0.005661 11 C -0.000047 0.000014 -0.000086 0.003026 -0.000116 12 H -0.000008 0.000000 -0.000003 -0.000170 0.000018 13 H 0.000002 0.000000 0.000001 0.000506 -0.000009 14 C -0.000047 0.000014 -0.000086 -0.000116 0.003026 15 H -0.000008 0.000000 -0.000003 0.000018 -0.000170 16 H 0.000002 0.000000 0.000001 -0.000009 0.000506 17 O 0.264797 -0.034085 -0.049626 -0.000027 0.000132 18 O 0.264798 -0.034085 -0.049625 0.000132 -0.000027 19 C 4.639604 0.364983 0.358832 -0.000082 -0.000082 20 H 0.364983 0.627353 -0.069858 -0.000003 -0.000003 21 H 0.358832 -0.069858 0.673621 0.000313 0.000313 22 H -0.000082 -0.000003 0.000313 0.592201 -0.006758 23 H -0.000082 -0.000003 0.000313 -0.006758 0.592201 Mulliken charges: 1 1 C -0.113997 2 C -0.147983 3 C -0.147984 4 C -0.113998 5 C 0.129724 6 H 0.133402 7 C 0.129724 8 H 0.133402 9 H 0.131865 10 H 0.131865 11 C -0.276459 12 H 0.135870 13 H 0.146875 14 C -0.276459 15 H 0.135870 16 H 0.146875 17 O -0.508717 18 O -0.508715 19 C 0.211413 20 H 0.138805 21 H 0.126466 22 H 0.131078 23 H 0.131078 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017081 2 C -0.016118 3 C -0.016119 4 C 0.017079 5 C 0.263125 7 C 0.263126 11 C 0.006286 14 C 0.006286 17 O -0.508717 18 O -0.508715 19 C 0.476685 APT charges: 1 1 C -0.035100 2 C 0.049087 3 C 0.049082 4 C -0.035102 5 C 0.434932 6 H -0.070863 7 C 0.434936 8 H -0.070860 9 H -0.043183 10 H -0.043183 11 C 0.091032 12 H -0.042335 13 H -0.040329 14 C 0.091033 15 H -0.042335 16 H -0.040329 17 O -0.688288 18 O -0.688288 19 C 0.839486 20 H -0.079993 21 H -0.093063 22 H 0.011831 23 H 0.011830 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023270 2 C 0.005904 3 C 0.005900 4 C -0.023271 5 C 0.364069 7 C 0.364076 11 C 0.008369 14 C 0.008369 17 O -0.688288 18 O -0.688288 19 C 0.666430 Electronic spatial extent (au): = 1343.1039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3697 YYY= -0.0001 ZZZ= -1.2827 XYY= 6.8157 XXY= -0.0002 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0001 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7034 YYYY= -445.6099 ZZZZ= -349.6680 XXXY= 0.0004 XXXZ= -5.4137 YYYX= -0.0003 YYYZ= -0.0004 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= 0.0001 YYXZ= 0.8283 ZZXY= 0.0001 N-N= 6.749066183582D+02 E-N=-2.515053774213D+03 KE= 4.960199798339D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025978 2 O -19.147999 29.025869 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988644 2.734629 14 O -0.863258 1.364114 15 O -0.751948 1.611601 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655557 20 O -0.594222 1.496208 21 O -0.592836 1.385347 22 O -0.528678 1.004353 23 O -0.499175 1.573286 24 O -0.497108 1.188451 25 O -0.482779 1.455074 26 O -0.463443 1.149506 27 O -0.438168 1.470878 28 O -0.425411 1.185422 29 O -0.410118 1.247951 30 O -0.400080 1.349450 31 O -0.392427 1.552675 32 O -0.380534 1.272570 33 O -0.377142 1.418577 34 O -0.348714 1.567189 35 O -0.344940 1.574101 36 O -0.325572 2.237088 37 O -0.309059 1.459702 38 O -0.302317 1.580022 39 O -0.261940 1.612203 40 O -0.257652 2.138166 41 O -0.232181 1.732968 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288848 45 V 0.116761 0.925706 46 V 0.126804 1.647527 47 V 0.139418 1.036994 48 V 0.145294 1.227534 49 V 0.145501 1.326055 50 V 0.161939 1.279272 51 V 0.163582 1.437120 52 V 0.165199 1.462192 53 V 0.184129 1.231464 54 V 0.185444 1.244471 55 V 0.195132 1.330529 56 V 0.206792 1.720917 57 V 0.211609 1.642424 58 V 0.224739 1.678895 59 V 0.228396 1.345005 60 V 0.238405 2.262708 61 V 0.239835 1.342935 62 V 0.256816 1.671845 63 V 0.284357 1.908812 64 V 0.316902 2.134026 65 V 0.344926 1.940993 66 V 0.412314 2.084094 67 V 0.414580 2.306886 68 V 0.482693 1.591794 69 V 0.507010 2.120537 70 V 0.527164 1.955141 71 V 0.535601 1.884545 72 V 0.540798 2.627005 73 V 0.559943 2.117042 74 V 0.564685 2.336906 75 V 0.581442 1.864692 76 V 0.596312 2.428202 77 V 0.607634 2.275309 78 V 0.616797 2.488703 79 V 0.637086 2.072864 80 V 0.639006 2.727389 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258098 84 V 0.708335 2.306677 85 V 0.730287 2.110505 86 V 0.752589 2.250409 87 V 0.794190 2.417479 88 V 0.802983 2.483149 89 V 0.817738 2.356044 90 V 0.825673 2.815878 91 V 0.838850 2.570423 92 V 0.841881 2.706111 93 V 0.854249 2.520599 94 V 0.856024 2.398275 95 V 0.857284 2.699941 96 V 0.876614 2.743623 97 V 0.888610 2.396607 98 V 0.889500 2.818865 99 V 0.899358 2.612435 100 V 0.919023 2.545508 101 V 0.931548 2.697234 102 V 0.948392 2.792773 103 V 0.962358 2.762709 104 V 0.964048 2.503742 105 V 0.977223 2.597604 106 V 1.008643 2.595914 107 V 1.070069 2.655766 108 V 1.107316 2.604103 109 V 1.108403 2.749574 110 V 1.147202 2.600381 111 V 1.178598 2.470601 112 V 1.195583 2.769841 113 V 1.215934 2.252884 114 V 1.272005 2.385674 115 V 1.284792 2.421367 116 V 1.300879 2.671123 117 V 1.385274 2.960370 118 V 1.393039 2.854088 119 V 1.479627 2.625837 120 V 1.495971 2.645313 121 V 1.503248 2.698775 122 V 1.566464 2.836015 123 V 1.618787 2.806167 124 V 1.636165 2.820497 125 V 1.681342 2.894474 126 V 1.707063 3.007275 127 V 1.707862 2.953002 128 V 1.712531 3.023380 129 V 1.746572 3.099277 130 V 1.749883 3.004563 131 V 1.761732 3.038214 132 V 1.798944 3.075325 133 V 1.834617 3.160424 134 V 1.851491 3.053068 135 V 1.865302 3.147533 136 V 1.878027 3.566522 137 V 1.928308 3.416690 138 V 1.957435 3.268098 139 V 1.959291 3.421993 140 V 1.999321 3.447017 141 V 2.013072 3.952886 142 V 2.026600 3.614265 143 V 2.043207 3.410278 144 V 2.045763 3.629243 145 V 2.059921 3.704477 146 V 2.110503 3.472697 147 V 2.117960 3.452021 148 V 2.137186 3.626198 149 V 2.218586 3.817083 150 V 2.222345 3.630897 151 V 2.245368 3.718416 152 V 2.250941 3.954269 153 V 2.282064 3.635575 154 V 2.285167 3.656076 155 V 2.310645 3.676156 156 V 2.364173 3.797314 157 V 2.417373 3.754904 158 V 2.420579 3.906936 159 V 2.446787 3.920772 160 V 2.454273 3.866000 161 V 2.483784 3.936187 162 V 2.494379 3.967511 163 V 2.546862 4.033787 164 V 2.589885 4.107257 165 V 2.630360 4.334969 166 V 2.667282 4.166695 167 V 2.674616 4.225479 168 V 2.696777 4.184090 169 V 2.699856 4.172212 170 V 2.702998 4.205268 171 V 2.743156 4.380075 172 V 2.819708 4.336334 173 V 2.843540 4.520621 174 V 2.878589 4.677368 175 V 2.888331 4.567137 176 V 2.937283 4.677535 177 V 2.970389 4.504518 178 V 3.145815 5.105371 179 V 4.028668 10.807894 180 V 4.182259 10.211088 181 V 4.204135 10.679780 182 V 4.275298 10.184719 183 V 4.293749 10.399079 184 V 4.418462 10.691716 185 V 4.422060 10.511259 186 V 4.564749 10.565206 187 V 4.570098 10.684282 188 V 4.723816 11.154861 189 V 4.981174 11.893040 Total kinetic energy from orbitals= 4.960199798339D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 -5.895 0.000 125.786 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8811 -0.0007 -0.0005 -0.0005 8.7567 9.7009 Low frequencies --- 82.0106 179.8667 221.6551 Diagonal vibrational polarizability: 11.8387174 3.6652561 7.4612299 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 -- 82.0104 179.8620 221.6547 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1525 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 -0.03 -0.07 0.00 -0.02 0.03 0.07 0.02 2 6 0.06 -0.03 -0.07 -0.03 0.00 -0.02 0.00 0.01 0.04 3 6 -0.06 -0.03 0.07 -0.03 0.00 -0.02 0.00 0.01 -0.04 4 6 -0.06 -0.12 0.03 -0.07 0.00 -0.02 -0.03 0.07 -0.02 5 6 -0.03 -0.04 0.05 0.00 0.00 -0.05 -0.01 -0.04 0.02 6 1 -0.18 -0.10 0.05 0.00 -0.02 -0.04 0.03 -0.06 0.03 7 6 0.03 -0.04 -0.05 0.00 0.00 -0.05 0.01 -0.04 -0.02 8 1 0.18 -0.10 -0.05 0.00 0.02 -0.04 -0.03 -0.06 -0.03 9 1 -0.12 -0.04 0.13 -0.03 0.00 -0.02 -0.01 0.01 -0.08 10 1 0.12 -0.04 -0.13 -0.03 0.00 -0.02 0.01 0.01 0.08 11 6 0.00 0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 12 1 0.10 0.22 0.17 0.06 0.00 0.05 0.38 0.17 0.22 13 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 -0.19 0.42 14 6 0.00 0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 15 1 -0.10 0.22 -0.17 0.06 0.00 0.05 -0.38 0.17 -0.22 16 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 -0.19 -0.42 17 8 0.04 0.03 0.28 -0.02 0.02 -0.07 -0.03 -0.02 -0.05 18 8 -0.04 0.03 -0.28 -0.02 -0.02 -0.07 0.03 -0.02 0.05 19 6 0.00 0.15 0.00 0.19 0.00 0.21 0.00 -0.03 0.00 20 1 0.00 0.06 0.00 0.09 0.00 0.62 0.00 0.01 0.00 21 1 0.00 0.40 0.00 0.64 0.00 0.16 0.00 -0.07 0.00 22 1 -0.10 -0.17 0.07 -0.10 0.00 -0.02 -0.04 0.09 -0.04 23 1 0.10 -0.17 -0.07 -0.10 0.00 -0.02 0.04 0.09 0.04 4 5 6 A A A Frequencies -- 223.0779 340.8097 349.4029 Red. masses -- 4.2794 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9129 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.12 -0.04 0.06 -0.03 0.12 0.00 -0.07 2 6 -0.02 0.00 0.11 -0.06 0.05 -0.04 -0.03 0.00 -0.07 3 6 -0.02 0.00 0.11 0.06 0.05 0.04 -0.03 0.00 -0.07 4 6 0.20 0.00 0.12 0.04 0.06 0.03 0.12 0.00 -0.07 5 6 0.00 0.00 0.06 0.06 0.18 -0.05 -0.08 0.01 -0.04 6 1 0.14 0.01 0.07 0.05 0.27 -0.09 -0.12 0.00 -0.04 7 6 0.00 0.00 0.06 -0.06 0.18 0.05 -0.08 -0.01 -0.04 8 1 0.14 -0.01 0.07 -0.05 0.27 0.09 -0.12 0.00 -0.04 9 1 -0.02 0.00 0.12 0.29 0.06 0.03 -0.04 0.00 -0.08 10 1 -0.02 0.00 0.12 -0.29 0.06 -0.03 -0.04 0.00 -0.08 11 6 -0.09 0.00 -0.04 0.04 -0.16 0.04 0.09 0.00 0.13 12 1 -0.21 0.00 -0.05 0.16 -0.12 0.06 0.34 0.00 0.15 13 1 -0.02 0.00 -0.14 0.04 -0.26 0.12 -0.05 0.00 0.35 14 6 -0.09 0.00 -0.04 -0.04 -0.16 -0.04 0.09 0.00 0.13 15 1 -0.21 0.00 -0.04 -0.16 -0.12 -0.06 0.34 0.00 0.15 16 1 -0.02 0.00 -0.14 -0.04 -0.26 -0.12 -0.05 0.00 0.35 17 8 -0.10 0.02 -0.19 0.21 -0.04 0.10 -0.07 0.00 0.01 18 8 -0.10 -0.02 -0.20 -0.21 -0.04 -0.10 -0.07 0.00 0.01 19 6 0.01 0.00 -0.04 0.00 -0.12 0.00 -0.08 0.00 0.02 20 1 -0.04 0.00 0.18 0.00 -0.32 0.00 -0.08 0.00 0.02 21 1 0.25 0.00 -0.06 0.00 -0.02 0.00 -0.07 0.00 0.02 22 1 0.44 0.00 0.14 0.09 0.03 0.05 0.37 0.00 -0.05 23 1 0.44 0.00 0.14 -0.09 0.03 -0.05 0.37 0.00 -0.05 7 8 9 A A A Frequencies -- 408.3577 482.8097 568.3996 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2703 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 2 6 0.13 -0.05 0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 3 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 0.03 0.05 0.16 4 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 5 6 0.08 0.07 0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 6 1 0.15 0.04 0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 7 6 -0.08 0.07 -0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 8 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 9 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 10 1 0.01 -0.05 0.04 0.22 0.01 0.01 -0.06 0.06 0.05 11 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 12 1 -0.05 -0.12 0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 13 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 14 6 0.09 -0.12 -0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 15 1 0.05 -0.12 -0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 16 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 17 8 0.05 0.10 -0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 18 8 -0.05 0.10 0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 19 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 20 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 21 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 22 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 23 1 0.52 0.00 0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 10 11 12 A A A Frequencies -- 641.3391 652.8396 733.9141 Red. masses -- 5.7697 4.1347 1.7528 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.23 0.16 -0.10 0.07 0.13 0.00 0.03 2 6 -0.02 0.30 0.00 -0.15 0.07 0.03 0.01 0.03 -0.01 3 6 -0.02 -0.30 0.00 0.15 0.07 -0.03 0.01 -0.03 -0.01 4 6 -0.04 -0.01 0.23 -0.16 -0.10 -0.07 0.13 0.00 0.03 5 6 -0.08 0.05 -0.19 -0.06 0.09 0.06 -0.04 -0.01 -0.05 6 1 -0.07 -0.17 -0.10 0.00 0.05 0.08 -0.02 -0.05 -0.03 7 6 -0.08 -0.05 -0.19 0.06 0.09 -0.06 -0.04 0.01 -0.05 8 1 -0.07 0.17 -0.10 0.00 0.05 -0.08 -0.02 0.05 -0.03 9 1 -0.06 -0.30 -0.04 0.13 0.06 0.16 0.01 -0.03 -0.01 10 1 -0.06 0.30 -0.04 -0.13 0.06 -0.16 0.01 0.03 -0.01 11 6 0.12 -0.04 -0.07 0.17 0.08 -0.08 -0.07 -0.01 0.03 12 1 -0.04 0.03 -0.05 0.12 -0.02 -0.12 0.03 0.01 0.05 13 1 0.09 0.09 -0.11 0.28 -0.01 -0.19 -0.09 -0.06 0.11 14 6 0.12 0.04 -0.07 -0.17 0.08 0.08 -0.07 0.01 0.03 15 1 -0.04 -0.03 -0.05 -0.12 -0.02 0.12 0.03 -0.01 0.05 16 1 0.09 -0.09 -0.11 -0.28 -0.01 0.19 -0.09 0.06 0.11 17 8 0.01 -0.01 0.03 -0.04 -0.07 0.03 0.00 -0.06 0.01 18 8 0.01 0.01 0.03 0.04 -0.07 -0.03 0.00 0.06 0.01 19 6 0.00 0.00 0.01 0.00 -0.08 0.00 0.03 0.00 -0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 21 1 -0.02 0.00 0.01 0.00 -0.04 0.00 0.06 0.00 -0.03 22 1 0.23 0.22 0.10 -0.38 -0.09 -0.10 -0.66 0.03 -0.05 23 1 0.23 -0.22 0.10 0.38 -0.09 0.10 -0.66 -0.03 -0.05 13 14 15 A A A Frequencies -- 744.3307 791.6750 812.5853 Red. masses -- 7.1270 2.1583 4.8431 Frc consts -- 2.3264 0.7970 1.8841 IR Inten -- 3.8483 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.01 -0.02 0.00 -0.01 -0.05 -0.04 0.08 2 6 -0.02 0.05 -0.02 -0.05 0.10 -0.05 0.06 0.04 0.03 3 6 -0.02 -0.05 -0.02 -0.05 -0.10 -0.05 -0.06 0.04 -0.03 4 6 0.08 0.00 -0.01 -0.02 0.00 -0.01 0.05 -0.04 -0.08 5 6 0.08 0.14 -0.03 0.02 0.08 0.15 -0.03 0.20 0.09 6 1 0.00 0.01 0.02 0.11 0.23 0.09 -0.06 0.23 0.09 7 6 0.08 -0.14 -0.03 0.02 -0.08 0.15 0.03 0.20 -0.09 8 1 0.00 -0.01 0.02 0.11 -0.23 0.09 0.06 0.23 -0.09 9 1 -0.13 -0.05 -0.08 -0.09 -0.10 -0.11 0.20 0.05 0.10 10 1 -0.13 0.05 -0.08 -0.09 0.10 -0.11 -0.20 0.05 -0.10 11 6 -0.06 0.00 0.02 -0.02 -0.02 -0.07 -0.17 -0.05 0.05 12 1 -0.01 0.01 0.03 0.31 0.24 0.05 -0.06 0.03 0.09 13 1 -0.08 -0.02 0.07 -0.19 -0.20 0.32 -0.29 0.05 0.18 14 6 -0.06 0.00 0.02 -0.02 0.02 -0.07 0.17 -0.05 -0.05 15 1 -0.01 -0.01 0.03 0.31 -0.24 0.05 0.06 0.03 -0.09 16 1 -0.08 0.02 0.07 -0.19 0.20 0.32 0.29 0.05 -0.18 17 8 0.05 0.40 -0.03 0.02 -0.03 -0.02 -0.18 -0.14 0.04 18 8 0.05 -0.40 -0.03 0.02 0.03 -0.02 0.18 -0.14 -0.04 19 6 -0.15 0.00 0.13 0.04 0.00 -0.03 0.00 -0.03 0.00 20 1 -0.12 0.00 -0.04 0.04 0.00 0.00 0.00 0.30 0.00 21 1 -0.40 0.00 0.18 0.09 0.00 -0.04 0.00 0.03 0.00 22 1 -0.36 0.03 -0.06 0.02 0.07 -0.05 0.18 0.04 -0.13 23 1 -0.36 -0.03 -0.06 0.02 -0.07 -0.05 -0.18 0.04 0.13 16 17 18 A A A Frequencies -- 834.7065 859.3930 865.8218 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1418 4.1444 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.10 -0.02 -0.04 -0.13 0.04 0.00 0.00 2 6 0.03 0.12 -0.02 0.06 0.15 -0.01 -0.11 -0.03 0.00 3 6 0.03 -0.12 -0.02 -0.06 0.15 0.01 -0.11 0.03 0.00 4 6 0.00 -0.01 -0.10 0.02 -0.04 0.13 0.04 0.00 0.00 5 6 0.00 0.06 0.07 0.06 -0.01 0.16 -0.02 0.08 0.03 6 1 0.05 0.13 0.05 0.15 -0.23 0.26 0.02 0.17 0.00 7 6 0.00 -0.06 0.07 -0.06 -0.01 -0.16 -0.02 -0.08 0.03 8 1 0.05 -0.13 0.05 -0.15 -0.23 -0.26 0.02 -0.17 0.00 9 1 0.08 -0.12 -0.11 -0.06 0.15 0.00 -0.45 0.03 -0.01 10 1 0.08 0.12 -0.11 0.06 0.15 0.00 -0.45 -0.03 -0.01 11 6 -0.02 -0.09 0.11 0.03 -0.05 -0.01 0.10 0.13 0.00 12 1 -0.37 -0.35 -0.02 0.08 -0.14 -0.05 -0.08 -0.06 -0.09 13 1 0.04 0.24 -0.23 0.09 -0.12 -0.06 0.11 0.34 -0.17 14 6 -0.02 0.09 0.11 -0.03 -0.05 0.01 0.10 -0.13 0.00 15 1 -0.37 0.35 -0.02 -0.08 -0.14 0.05 -0.08 0.06 -0.09 16 1 0.04 -0.24 -0.23 -0.09 -0.12 0.06 0.11 -0.34 -0.17 17 8 0.00 -0.03 -0.01 -0.02 0.01 -0.02 0.02 -0.02 0.00 18 8 0.00 0.03 -0.01 0.02 0.01 0.02 0.02 0.02 0.00 19 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.02 20 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 21 1 0.05 0.00 -0.01 0.00 0.01 0.00 0.06 0.00 -0.02 22 1 0.04 0.02 -0.12 0.12 -0.30 0.32 -0.19 -0.03 0.01 23 1 0.04 -0.02 -0.12 -0.12 -0.30 -0.32 -0.19 0.03 0.01 19 20 21 A A A Frequencies -- 916.2201 959.8048 971.3700 Red. masses -- 2.3683 2.3705 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2324 0.0114 0.7731 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.01 -0.04 0.15 -0.11 0.00 -0.03 2 6 -0.10 -0.06 -0.03 0.02 -0.11 -0.13 -0.02 0.00 0.01 3 6 0.10 -0.06 0.03 0.02 0.11 -0.13 0.02 0.00 -0.01 4 6 -0.01 0.02 -0.01 -0.01 0.04 0.15 0.11 0.00 0.03 5 6 0.00 0.00 0.13 -0.02 0.05 0.02 0.00 0.00 0.01 6 1 0.00 -0.17 0.20 -0.11 0.30 -0.10 0.00 -0.02 0.02 7 6 0.00 0.00 -0.13 -0.02 -0.05 0.02 0.00 0.00 -0.01 8 1 0.00 -0.17 -0.20 -0.11 -0.30 -0.10 0.00 -0.02 -0.02 9 1 0.26 -0.06 0.03 0.10 0.12 -0.41 0.06 0.00 -0.04 10 1 -0.26 -0.06 -0.03 0.10 -0.12 -0.41 -0.06 0.00 0.04 11 6 -0.04 0.02 0.12 -0.01 -0.07 0.02 -0.02 0.00 0.00 12 1 -0.42 0.12 0.13 0.06 -0.30 -0.07 0.03 0.02 0.01 13 1 0.09 0.10 -0.15 0.00 0.00 -0.06 -0.06 0.02 0.05 14 6 0.04 0.02 -0.12 -0.01 0.07 0.02 0.02 0.00 0.00 15 1 0.42 0.12 -0.13 0.06 0.30 -0.07 -0.03 0.02 -0.01 16 1 -0.09 0.10 0.15 0.00 0.00 -0.06 0.06 0.02 -0.05 17 8 0.02 0.06 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 18 8 -0.02 0.06 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 19 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 20 1 0.00 -0.25 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 21 1 0.00 -0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 22 1 0.08 0.08 -0.05 0.00 0.04 0.17 -0.69 -0.04 0.00 23 1 -0.08 0.08 0.05 0.00 -0.04 0.17 0.69 -0.04 0.00 22 23 24 A A A Frequencies -- 997.5437 999.6213 1003.2436 Red. masses -- 3.1319 4.9522 2.1892 Frc consts -- 1.8362 2.9155 1.2982 IR Inten -- 52.1155 9.9724 3.6500 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.06 -0.01 -0.01 0.02 -0.06 -0.01 0.13 2 6 0.05 -0.05 0.02 0.07 -0.01 -0.02 0.09 0.08 -0.08 3 6 -0.05 -0.05 -0.02 0.07 0.01 -0.02 -0.09 0.08 0.08 4 6 -0.02 0.02 0.06 -0.01 0.01 0.02 0.06 -0.01 -0.13 5 6 -0.11 0.05 0.00 0.22 0.13 -0.11 -0.02 -0.02 -0.01 6 1 -0.39 0.01 0.00 0.27 0.19 -0.13 -0.13 -0.05 -0.01 7 6 0.11 0.05 0.00 0.22 -0.13 -0.11 0.02 -0.02 0.01 8 1 0.39 0.01 0.00 0.27 -0.19 -0.13 0.13 -0.05 0.01 9 1 -0.17 -0.05 -0.12 -0.17 0.00 -0.14 -0.32 0.07 0.27 10 1 0.17 -0.05 0.12 -0.17 0.00 -0.14 0.32 0.07 -0.27 11 6 0.00 0.01 -0.08 -0.07 0.07 0.02 0.04 -0.05 0.05 12 1 0.25 -0.02 -0.08 -0.07 0.16 0.05 -0.12 -0.14 0.01 13 1 -0.14 0.01 0.14 0.01 -0.11 0.01 0.22 -0.14 -0.17 14 6 0.00 0.01 0.08 -0.07 -0.07 0.02 -0.04 -0.05 -0.05 15 1 -0.25 -0.02 0.08 -0.07 -0.16 0.05 0.12 -0.14 -0.01 16 1 0.14 0.01 -0.14 0.01 0.11 0.01 -0.22 -0.14 0.17 17 8 -0.05 0.11 0.04 -0.05 -0.15 -0.01 -0.02 0.04 0.01 18 8 0.05 0.11 -0.04 -0.05 0.15 -0.01 0.02 0.04 -0.01 19 6 0.00 -0.29 0.00 -0.26 0.00 0.20 0.00 -0.07 0.00 20 1 0.00 -0.37 0.00 -0.28 0.00 0.25 0.00 -0.11 0.00 21 1 0.00 -0.16 0.00 -0.18 0.00 0.19 0.00 -0.03 0.00 22 1 0.08 -0.05 0.11 0.07 0.04 0.00 -0.10 0.17 -0.26 23 1 -0.08 -0.05 -0.11 0.07 -0.04 0.00 0.10 0.17 0.26 25 26 27 A A A Frequencies -- 1035.0223 1050.6200 1055.8818 Red. masses -- 3.8593 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6076 IR Inten -- 0.7103 7.1456 8.9826 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 -0.01 -0.01 0.05 2 6 -0.10 0.21 0.05 0.16 0.00 0.02 0.04 0.05 -0.12 3 6 0.10 0.21 -0.05 0.16 0.00 0.02 0.04 -0.05 -0.12 4 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 -0.01 0.01 0.05 5 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.06 -0.11 0.05 6 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 -0.01 -0.22 0.09 7 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.06 0.11 0.05 8 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 -0.01 0.22 0.09 9 1 0.26 0.22 -0.16 0.14 0.00 0.06 0.15 -0.04 -0.12 10 1 -0.26 0.22 0.16 0.14 0.00 0.06 0.15 0.04 -0.12 11 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 -0.04 0.15 0.03 12 1 0.05 0.02 0.04 -0.17 0.37 0.12 -0.06 0.05 -0.02 13 1 -0.25 0.01 0.15 0.06 -0.07 0.01 -0.21 0.45 0.08 14 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 -0.04 -0.15 0.03 15 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 -0.06 -0.05 -0.02 16 1 0.25 0.01 -0.15 0.06 0.07 0.01 -0.21 -0.45 0.08 17 8 0.04 0.04 -0.01 0.02 0.02 0.00 -0.02 0.02 0.00 18 8 -0.04 0.04 0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 19 6 0.00 -0.02 0.00 0.05 0.00 -0.06 0.01 0.00 0.00 20 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 21 1 0.00 -0.08 0.00 0.13 0.00 -0.07 -0.04 0.00 0.00 22 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 0.04 0.26 -0.10 23 1 -0.04 -0.18 0.01 0.13 0.02 0.02 0.04 -0.26 -0.10 28 29 30 A A A Frequencies -- 1108.7015 1114.8392 1140.4496 Red. masses -- 6.9741 1.7387 2.7902 Frc consts -- 5.0509 1.2732 2.1381 IR Inten -- 18.0141 0.1832 165.7538 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.01 -0.03 -0.01 -0.01 0.00 0.00 2 6 -0.06 0.02 0.01 0.03 0.01 0.11 0.03 0.00 0.00 3 6 0.06 0.02 -0.01 -0.03 0.01 -0.11 0.03 0.00 0.00 4 6 -0.03 0.00 -0.03 0.01 -0.03 0.01 -0.01 0.00 0.00 5 6 0.37 -0.03 -0.19 -0.02 0.03 -0.05 0.10 0.05 -0.03 6 1 0.23 -0.23 -0.11 -0.01 0.16 -0.09 0.00 -0.22 0.08 7 6 -0.37 -0.03 0.19 0.02 0.03 0.05 0.10 -0.05 -0.03 8 1 -0.23 -0.23 0.11 0.01 0.16 0.09 0.00 0.22 0.08 9 1 0.25 0.02 0.03 -0.17 0.02 -0.44 -0.23 0.00 -0.19 10 1 -0.25 0.02 -0.03 0.17 0.02 0.44 -0.23 0.00 -0.19 11 6 0.01 0.02 0.00 0.05 0.00 0.11 -0.01 0.00 0.01 12 1 0.00 0.05 0.01 -0.26 -0.10 0.05 -0.03 0.02 0.02 13 1 0.04 -0.04 -0.01 0.17 0.13 -0.18 0.07 -0.14 -0.03 14 6 -0.01 0.02 0.00 -0.05 0.00 -0.11 -0.01 0.00 0.01 15 1 0.00 0.05 -0.01 0.26 -0.10 -0.05 -0.03 -0.02 0.02 16 1 -0.04 -0.04 0.01 -0.17 0.13 0.18 0.07 0.14 -0.03 17 8 -0.18 0.08 0.11 0.00 0.00 0.02 -0.11 0.05 0.11 18 8 0.18 0.08 -0.11 0.00 0.00 -0.02 -0.11 -0.05 0.11 19 6 0.00 -0.22 0.00 0.00 -0.02 0.00 0.08 0.00 -0.24 20 1 0.00 0.12 0.00 0.00 0.07 0.00 -0.09 0.00 0.34 21 1 0.00 0.30 0.00 0.00 -0.05 0.00 0.56 0.00 -0.27 22 1 0.02 -0.07 0.02 -0.01 -0.18 0.11 0.02 -0.03 0.02 23 1 -0.02 -0.07 -0.02 0.01 -0.18 -0.11 0.02 0.03 0.02 31 32 33 A A A Frequencies -- 1152.8560 1175.9761 1195.8860 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0949 1.4662 IR Inten -- 1.5718 14.4099 112.9535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 2 6 0.00 -0.02 0.00 -0.04 0.00 0.01 0.05 0.00 -0.01 3 6 0.00 0.02 0.00 -0.04 0.00 0.01 0.05 0.00 -0.01 4 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 5 6 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 -0.02 0.04 6 1 -0.05 0.15 -0.07 0.02 0.18 -0.09 0.03 -0.36 0.18 7 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 0.02 0.04 8 1 -0.05 -0.15 -0.07 0.02 -0.18 -0.09 0.03 0.36 0.18 9 1 -0.07 0.01 0.30 0.29 0.00 0.16 -0.30 0.01 -0.17 10 1 -0.07 -0.01 0.30 0.29 0.00 0.16 -0.30 -0.01 -0.17 11 6 -0.01 -0.01 0.00 0.01 0.00 -0.02 -0.01 0.01 0.02 12 1 0.07 -0.13 -0.04 0.04 -0.03 -0.03 0.03 -0.05 -0.01 13 1 0.06 -0.09 -0.03 -0.16 0.23 0.08 0.13 -0.19 -0.06 14 6 -0.01 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.02 15 1 0.07 0.13 -0.04 0.04 0.03 -0.03 0.03 0.05 -0.01 16 1 0.06 0.09 -0.03 -0.16 -0.23 0.08 0.13 0.19 -0.06 17 8 -0.01 0.01 0.01 0.04 0.01 0.02 0.09 -0.01 -0.03 18 8 -0.01 -0.01 0.01 0.04 -0.01 0.02 0.09 0.01 -0.03 19 6 0.00 0.00 -0.02 -0.12 0.00 -0.06 -0.13 0.00 0.00 20 1 -0.02 0.00 0.04 -0.27 0.00 0.45 -0.22 0.00 0.32 21 1 0.05 0.00 -0.02 0.41 0.00 -0.12 0.27 0.00 -0.06 22 1 0.02 0.49 -0.31 -0.02 -0.10 0.05 0.03 0.10 -0.05 23 1 0.02 -0.49 -0.31 -0.02 0.10 0.05 0.03 -0.10 -0.05 34 35 36 A A A Frequencies -- 1212.2288 1223.0193 1262.4156 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6960 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.07 -0.02 0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 3 6 -0.07 0.02 0.02 0.00 0.00 0.00 0.07 0.00 0.01 4 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 6 1 0.02 0.02 -0.01 0.01 -0.09 0.03 0.10 0.17 -0.03 7 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 8 1 0.02 -0.02 -0.01 -0.01 -0.09 -0.03 -0.10 0.17 0.03 9 1 0.21 0.04 -0.30 0.01 0.00 0.04 -0.42 0.00 -0.14 10 1 0.21 -0.04 -0.30 -0.01 0.00 -0.04 0.42 0.00 0.14 11 6 0.05 -0.03 0.01 0.00 0.00 0.00 -0.06 -0.01 -0.04 12 1 -0.30 0.40 0.15 0.00 0.01 0.00 -0.06 0.30 0.08 13 1 0.10 -0.06 -0.05 0.00 -0.01 0.00 0.09 -0.38 -0.01 14 6 0.05 0.03 0.01 0.00 0.00 0.00 0.06 -0.01 0.04 15 1 -0.30 -0.40 0.15 0.00 0.01 0.00 0.06 0.30 -0.08 16 1 0.10 0.06 -0.05 0.00 -0.01 0.00 -0.09 -0.38 0.01 17 8 0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 0.01 18 8 0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 -0.01 19 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 20 1 -0.03 0.00 0.04 0.00 0.71 0.00 0.00 0.02 0.00 21 1 0.03 0.00 -0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 22 1 -0.04 0.22 -0.13 0.00 0.01 0.00 0.00 -0.03 0.01 23 1 -0.04 -0.22 -0.13 0.00 0.01 0.00 0.00 -0.03 -0.01 37 38 39 A A A Frequencies -- 1271.8310 1284.1742 1326.5210 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 2 6 0.03 -0.05 0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 3 6 0.03 0.05 0.10 -0.09 0.01 0.02 0.00 0.01 0.04 4 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 5 6 -0.04 0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 6 1 0.19 -0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 7 6 -0.04 -0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 8 1 0.19 0.24 0.13 0.11 -0.03 0.00 0.01 0.56 0.20 9 1 0.14 0.06 -0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 10 1 0.14 -0.06 -0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 11 6 -0.01 -0.01 -0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 12 1 0.15 -0.10 -0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 13 1 -0.27 0.32 0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 14 6 -0.01 0.01 -0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 15 1 0.15 0.10 -0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 16 1 -0.27 -0.32 0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 17 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 18 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 19 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 21 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 22 1 0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 23 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 40 41 42 A A A Frequencies -- 1344.2447 1357.9286 1359.2489 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5665 0.3598 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 2 6 -0.01 0.01 0.02 -0.03 0.02 0.01 -0.04 0.01 -0.10 3 6 0.01 0.01 -0.02 -0.03 -0.02 0.00 0.04 0.01 0.10 4 6 0.00 0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 5 6 -0.01 -0.03 0.01 -0.04 -0.03 -0.01 0.05 0.02 0.03 6 1 0.10 0.16 -0.06 0.52 0.11 -0.03 -0.24 -0.09 0.05 7 6 0.01 -0.03 -0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 8 1 -0.10 0.16 0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 9 1 -0.09 0.00 0.26 0.22 -0.01 -0.13 -0.19 0.03 -0.42 10 1 0.09 0.00 -0.26 0.22 0.01 -0.13 0.19 0.03 0.42 11 6 0.06 -0.07 -0.03 -0.02 0.07 0.01 0.04 -0.04 -0.02 12 1 -0.20 0.27 0.09 0.15 -0.16 -0.07 0.01 0.00 0.00 13 1 -0.20 0.31 0.11 0.19 -0.20 -0.12 -0.20 0.32 0.11 14 6 -0.06 -0.07 0.03 -0.02 -0.07 0.01 -0.04 -0.04 0.02 15 1 0.20 0.27 -0.09 0.15 0.16 -0.07 -0.01 0.00 0.00 16 1 0.20 0.31 -0.11 0.19 0.20 -0.12 0.20 0.33 -0.11 17 8 -0.01 0.01 0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 18 8 0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.06 0.00 0.02 0.00 -0.02 0.00 0.16 0.00 21 1 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 22 1 -0.01 -0.26 0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 23 1 0.01 -0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 0.10 43 44 45 A A A Frequencies -- 1369.1231 1377.1693 1416.8259 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 2 6 0.01 0.02 -0.02 -0.06 0.00 -0.02 -0.01 0.04 0.11 3 6 -0.01 0.02 0.02 -0.06 0.00 -0.02 -0.01 -0.04 0.11 4 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 5 6 -0.05 0.00 -0.02 0.03 0.10 0.01 0.04 -0.06 0.00 6 1 0.53 0.02 0.02 -0.31 -0.29 0.16 -0.42 0.18 -0.13 7 6 0.05 0.00 0.02 0.03 -0.10 0.01 0.04 0.06 0.00 8 1 -0.53 0.02 -0.02 -0.31 0.29 0.16 -0.42 -0.18 -0.13 9 1 -0.01 0.02 -0.13 0.41 0.00 0.13 -0.01 -0.03 -0.41 10 1 0.01 0.02 0.13 0.41 0.00 0.13 -0.01 0.03 -0.41 11 6 0.02 -0.02 -0.01 -0.01 0.05 0.01 -0.02 0.05 -0.01 12 1 -0.04 0.05 0.01 0.08 -0.10 -0.05 0.16 -0.20 -0.09 13 1 -0.07 0.11 0.05 0.17 -0.18 -0.09 0.03 -0.07 0.01 14 6 -0.02 -0.02 0.01 -0.01 -0.05 0.01 -0.02 -0.05 -0.01 15 1 0.04 0.05 -0.01 0.08 0.10 -0.05 0.16 0.20 -0.09 16 1 0.07 0.11 -0.05 0.17 0.18 -0.09 0.03 0.07 0.01 17 8 -0.03 0.02 0.03 0.01 -0.02 -0.02 0.01 0.00 -0.01 18 8 0.03 0.02 -0.03 0.01 0.02 -0.02 0.01 0.00 -0.01 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 -0.20 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 21 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 22 1 0.02 0.31 -0.19 -0.01 -0.02 0.01 0.00 0.02 -0.04 23 1 -0.02 0.31 0.19 -0.01 0.02 0.01 0.00 -0.02 -0.04 46 47 48 A A A Frequencies -- 1429.9337 1457.1129 1517.7669 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9668 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.01 -0.04 -0.09 -0.01 0.00 0.01 -0.01 0.01 0.01 3 6 -0.01 -0.04 0.09 0.01 0.00 -0.01 0.01 0.01 -0.01 4 6 0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 5 6 -0.04 0.04 -0.01 0.05 0.02 -0.01 0.01 0.00 0.00 6 1 0.35 -0.18 0.10 -0.21 -0.08 0.01 -0.04 0.01 -0.01 7 6 0.04 0.04 0.01 -0.05 0.02 0.01 -0.01 0.00 0.00 8 1 -0.35 -0.18 -0.10 0.21 -0.08 -0.01 0.04 0.01 0.01 9 1 0.00 -0.04 -0.23 -0.04 0.00 -0.01 -0.01 0.01 0.01 10 1 0.00 -0.04 0.23 0.04 0.00 0.01 0.01 0.01 -0.01 11 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 12 1 0.08 -0.19 -0.07 0.01 0.02 0.01 -0.42 -0.24 -0.13 13 1 0.01 -0.07 0.04 0.02 0.00 -0.03 -0.13 -0.24 0.41 14 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 15 1 -0.08 -0.19 0.07 -0.01 0.02 -0.01 0.42 -0.24 0.13 16 1 -0.01 -0.07 -0.04 -0.02 0.00 0.03 0.13 -0.24 -0.41 17 8 -0.01 0.00 0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 18 8 0.01 0.00 -0.01 0.03 -0.01 -0.02 0.00 0.00 0.00 19 6 0.00 0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 20 1 0.00 -0.13 0.00 0.00 -0.60 0.00 0.00 -0.01 0.00 21 1 0.00 -0.11 0.00 0.00 -0.71 0.00 0.00 -0.02 0.00 22 1 -0.01 -0.39 0.18 0.00 0.02 -0.01 0.00 0.03 -0.01 23 1 0.01 -0.39 -0.18 0.00 0.02 0.01 0.00 0.03 0.01 49 50 51 A A A Frequencies -- 1536.8569 1580.6863 1693.7262 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5878 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.45 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.45 0.05 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 6 1 -0.03 0.01 0.00 -0.02 0.01 -0.01 0.05 -0.02 0.01 7 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 8 1 -0.03 -0.01 0.00 -0.02 -0.01 -0.01 0.05 0.02 0.01 9 1 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.07 -0.28 10 1 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.02 -0.07 -0.28 11 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 12 1 0.42 0.24 0.14 0.01 0.00 0.00 -0.07 0.00 -0.01 13 1 0.12 0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 14 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 15 1 0.42 -0.24 0.14 0.01 0.00 0.00 -0.07 0.00 -0.01 16 1 0.12 -0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 17 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.16 0.00 -0.69 0.01 0.00 -0.05 21 1 -0.01 0.00 0.00 0.70 0.00 -0.05 0.04 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.12 -0.41 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 52 53 54 A A A Frequencies -- 3017.0808 3042.4319 3046.0050 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7837 1.1418 32.8131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.02 -0.04 0.00 -0.02 -0.04 6 1 0.00 -0.01 -0.04 -0.04 0.18 0.44 -0.03 0.19 0.47 7 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.04 8 1 0.00 0.01 -0.04 0.04 0.18 -0.44 0.03 0.19 -0.47 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 11 6 0.00 0.00 0.00 0.01 0.02 -0.03 -0.01 -0.02 0.03 12 1 0.00 0.00 0.00 -0.02 -0.17 0.46 0.02 0.15 -0.42 13 1 0.00 0.00 0.00 -0.13 -0.06 -0.10 0.14 0.06 0.10 14 6 0.00 0.00 0.00 -0.01 0.02 0.03 0.01 -0.02 -0.03 15 1 0.00 0.00 0.00 0.02 -0.17 -0.46 -0.02 0.15 0.42 16 1 0.00 0.00 0.00 0.13 -0.06 0.10 -0.14 0.06 -0.10 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.33 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.12 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9074 3061.7897 3075.8303 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0138 102.5502 88.4874 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 6 1 0.03 -0.16 -0.37 -0.04 0.21 0.50 -0.01 0.05 0.12 7 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 8 1 0.03 0.16 -0.37 -0.04 -0.21 0.50 -0.01 -0.05 0.12 9 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 10 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 11 6 0.02 0.02 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 12 1 -0.02 -0.18 0.49 -0.01 -0.12 0.33 0.00 -0.01 0.02 13 1 -0.18 -0.07 -0.12 -0.15 -0.06 -0.10 -0.02 -0.01 -0.01 14 6 0.02 -0.02 -0.03 0.01 -0.02 -0.02 0.00 0.00 0.00 15 1 -0.02 0.18 0.49 -0.01 0.12 0.33 0.00 0.01 0.02 16 1 -0.18 0.07 -0.12 -0.15 0.06 -0.10 -0.02 0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.08 0.00 -0.05 20 1 0.06 0.00 0.02 -0.16 0.00 -0.04 0.89 0.00 0.25 21 1 0.00 0.00 0.05 -0.01 0.00 -0.10 0.02 0.00 0.31 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.4895 3098.4039 3099.9992 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4523 68.3950 10.5903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 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 0.01 6 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 9 1 0.00 0.30 0.01 -0.01 0.63 0.02 -0.01 0.68 0.02 10 1 0.00 0.30 -0.01 0.01 0.63 -0.02 -0.01 -0.68 0.02 11 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 0.01 12 1 0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 0.04 -0.12 13 1 -0.47 -0.21 -0.30 0.24 0.10 0.15 -0.03 -0.01 -0.02 14 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 0.01 15 1 -0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 -0.04 -0.12 16 1 0.47 -0.21 0.30 -0.24 0.10 -0.15 -0.03 0.01 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 23 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 61 62 63 A A A Frequencies -- 3113.2479 3185.5555 3207.7015 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5179 7.6401 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 10 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 11 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 1 0.00 -0.01 -0.01 0.04 -0.39 -0.58 -0.04 0.40 0.58 23 1 0.00 0.01 -0.01 -0.04 -0.39 0.58 -0.04 -0.40 0.58 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.378811552.736311703.80703 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.5 (Joules/Mol) 125.50108 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.95 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.12 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.90 4377.38 4382.52 4396.76 4405.23 4425.43 4450.84 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150376D-76 -76.822822 -176.891084 Total V=0 0.147910D+16 15.169997 34.930210 Vib (Bot) 0.372541D-90 -90.428826 -208.220066 Vib (Bot) 1 0.251040D+01 0.399742 0.920440 Vib (Bot) 2 0.111675D+01 0.047955 0.110420 Vib (Bot) 3 0.891775D+00 -0.049745 -0.114541 Vib (Bot) 4 0.885552D+00 -0.052786 -0.121544 Vib (Bot) 5 0.544556D+00 -0.263957 -0.607784 Vib (Bot) 6 0.528247D+00 -0.277163 -0.638191 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062569 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366432D+02 1.563994 3.601228 Vib (V=0) 1 0.305970D+01 0.485679 1.118318 Vib (V=0) 2 0.172357D+01 0.236429 0.544398 Vib (V=0) 3 0.152238D+01 0.182523 0.420276 Vib (V=0) 4 0.151696D+01 0.180973 0.416707 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001065 -0.000043764 0.000021435 2 6 0.000002633 0.000024010 -0.000058607 3 6 0.000002394 -0.000024126 -0.000059122 4 6 0.000001252 0.000044094 0.000021312 5 6 -0.000055990 -0.000081809 -0.000014173 6 1 -0.000008517 -0.000006777 0.000005099 7 6 -0.000055894 0.000082108 -0.000014422 8 1 -0.000008437 0.000006844 0.000004739 9 1 0.000002370 0.000015140 0.000005296 10 1 0.000002241 -0.000015219 0.000005249 11 6 -0.000011143 -0.000031694 0.000011434 12 1 0.000002910 0.000002548 0.000004167 13 1 0.000009528 0.000003059 -0.000003431 14 6 -0.000011706 0.000031884 0.000011216 15 1 0.000003128 -0.000002559 0.000004352 16 1 0.000009870 -0.000003325 -0.000003714 17 8 0.000045266 -0.000012187 0.000043379 18 8 0.000044590 0.000011255 0.000044063 19 6 -0.000003398 0.000000523 -0.000060915 20 1 0.000015588 0.000000173 0.000024835 21 1 0.000009990 -0.000000060 -0.000003014 22 1 0.000001141 -0.000011061 0.000005447 23 1 0.000001118 0.000010944 0.000005377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082108 RMS 0.000026855 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. ITU= 0 Eigenvalues --- 0.00123 0.00295 0.00391 0.00797 0.01019 Eigenvalues --- 0.01880 0.02230 0.03834 0.04277 0.04278 Eigenvalues --- 0.04552 0.04725 0.04774 0.04973 0.05022 Eigenvalues --- 0.05032 0.05651 0.05694 0.05919 0.06294 Eigenvalues --- 0.07074 0.07818 0.07977 0.09271 0.10232 Eigenvalues --- 0.10604 0.12730 0.12997 0.14048 0.14598 Eigenvalues --- 0.15746 0.15760 0.16690 0.17478 0.19764 Eigenvalues --- 0.21859 0.24203 0.26054 0.28624 0.35654 Eigenvalues --- 0.36953 0.37931 0.42988 0.50232 0.50514 Eigenvalues --- 0.53773 0.54308 0.59587 0.61066 0.64001 Eigenvalues --- 0.71288 0.74300 0.75852 0.77882 0.81526 Eigenvalues --- 0.83230 0.85603 0.88866 0.90139 0.91600 Eigenvalues --- 0.91818 0.94942 1.43322 Angle between quadratic step and forces= 74.13 degrees. Linear search not attempted -- first point. TrRot= -0.000038 -0.000001 0.000047 0.000000 -0.000017 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.19473 0.00000 0.00000 -0.00012 -0.00021 -1.19494 Y1 1.26500 -0.00004 0.00000 -0.00004 -0.00004 1.26496 Z1 2.79658 0.00002 0.00000 -0.00001 0.00002 2.79659 X2 -1.38212 0.00000 0.00000 -0.00007 -0.00011 -1.38223 Y2 2.44636 0.00002 0.00000 -0.00003 -0.00004 2.44632 Z2 0.20376 -0.00006 0.00000 -0.00017 -0.00015 0.20361 X3 -1.38208 0.00000 0.00000 -0.00009 -0.00013 -1.38221 Y3 -2.44635 -0.00002 0.00000 0.00003 0.00002 -2.44633 Z3 0.20388 -0.00006 0.00000 -0.00019 -0.00017 0.20372 X4 -1.19471 0.00000 0.00000 -0.00013 -0.00022 -1.19493 Y4 -1.26487 0.00004 0.00000 0.00001 0.00001 -1.26485 Z4 2.79664 0.00002 0.00000 -0.00002 0.00001 2.79665 X5 0.83226 -0.00006 0.00000 -0.00009 -0.00011 0.83216 Y5 1.46811 -0.00008 0.00000 -0.00021 -0.00021 1.46790 Z5 -1.44290 -0.00001 0.00000 0.00007 0.00014 -1.44277 X6 0.66007 -0.00001 0.00000 0.00004 0.00006 0.66013 Y6 2.24457 -0.00001 0.00000 -0.00027 -0.00027 2.24430 Z6 -3.35742 0.00001 0.00000 0.00006 0.00011 -3.35730 X7 0.83227 -0.00006 0.00000 -0.00009 -0.00010 0.83217 Y7 -1.46816 0.00008 0.00000 0.00020 0.00019 -1.46796 Z7 -1.44285 -0.00001 0.00000 0.00009 0.00015 -1.44270 X8 0.66003 -0.00001 0.00000 0.00010 0.00012 0.66015 Y8 -2.24468 0.00001 0.00000 0.00024 0.00024 -2.24444 Z8 -3.35733 0.00000 0.00000 0.00007 0.00013 -3.35720 X9 -1.34651 0.00000 0.00000 0.00008 0.00004 -1.34648 Y9 -4.51229 0.00002 0.00000 0.00008 0.00008 -4.51221 Z9 0.26846 0.00001 0.00000 -0.00012 -0.00009 0.26837 X10 -1.34658 0.00000 0.00000 0.00010 0.00006 -1.34651 Y10 4.51230 -0.00002 0.00000 -0.00009 -0.00009 4.51221 Z10 0.26824 0.00001 0.00000 -0.00009 -0.00006 0.26817 X11 -3.84439 -0.00001 0.00000 -0.00013 -0.00015 -3.84454 Y11 -1.47023 -0.00003 0.00000 -0.00005 -0.00005 -1.47029 Z11 -1.07844 0.00001 0.00000 -0.00004 -0.00006 -1.07850 X12 -3.95833 0.00000 0.00000 -0.00017 -0.00016 -3.95849 Y12 -2.20830 0.00000 0.00000 0.00003 0.00003 -2.20827 Z12 -3.01319 0.00000 0.00000 -0.00006 -0.00008 -3.01327 X13 -5.48305 0.00001 0.00000 -0.00005 -0.00009 -5.48314 Y13 -2.21051 0.00000 0.00000 -0.00006 -0.00006 -2.21057 Z13 -0.05775 0.00000 0.00000 0.00001 -0.00003 -0.05778 X14 -3.84441 -0.00001 0.00000 -0.00012 -0.00014 -3.84455 Y14 1.47014 0.00003 0.00000 0.00007 0.00007 1.47021 Z14 -1.07852 0.00001 0.00000 -0.00003 -0.00005 -1.07857 X15 -3.95836 0.00000 0.00000 -0.00016 -0.00015 -3.95850 Y15 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 Z15 -3.01331 0.00000 0.00000 -0.00004 -0.00006 -3.01337 X16 -5.48308 0.00001 0.00000 -0.00004 -0.00007 -5.48316 Y16 2.21045 0.00000 0.00000 0.00007 0.00007 2.21052 Z16 -0.05786 0.00000 0.00000 0.00003 -0.00001 -0.05788 X17 3.26296 0.00005 0.00000 -0.00005 -0.00008 3.26287 Y17 2.16152 -0.00001 0.00000 0.00000 -0.00001 2.16151 Z17 -0.51441 0.00004 0.00000 0.00043 0.00053 -0.51388 X18 3.26299 0.00004 0.00000 -0.00008 -0.00010 3.26289 Y18 -2.16152 0.00001 0.00000 0.00001 0.00000 -2.16151 Z18 -0.51442 0.00004 0.00000 0.00052 0.00063 -0.51379 X19 4.43056 0.00000 0.00000 0.00042 0.00037 4.43093 Y19 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 Z19 0.53432 -0.00006 0.00000 -0.00027 -0.00015 0.53417 X20 6.43446 0.00002 0.00000 0.00035 0.00031 6.43477 Y20 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 Z20 0.00522 0.00002 0.00000 -0.00076 -0.00060 0.00462 X21 4.23904 0.00001 0.00000 0.00143 0.00135 4.24038 Y21 0.00001 0.00000 0.00000 0.00006 0.00006 0.00007 Z21 2.60370 0.00000 0.00000 -0.00015 -0.00004 2.60366 X22 -1.07057 0.00000 0.00000 -0.00013 -0.00024 -1.07081 Y22 -2.41451 -0.00001 0.00000 -0.00017 -0.00017 -2.41468 Z22 4.49359 0.00001 0.00000 -0.00011 -0.00008 4.49351 X23 -1.07061 0.00000 0.00000 -0.00011 -0.00022 -1.07083 Y23 2.41474 0.00001 0.00000 0.00013 0.00012 2.41486 Z23 4.49347 0.00001 0.00000 -0.00009 -0.00006 4.49341 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001347 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-6.074530D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d)|C9H12O2|SPK15|23-J an-2018|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine pop=full gfprint||endo_pdt_freq_631Gd||0,1|C,-0.632224,0.669411,1 .479884|C,-0.731385,1.294557,0.107825|C,-0.731366,-1.294554,0.107891|C ,-0.632213,-0.669338,1.479918|C,0.440414,0.776891,-0.763551|H,0.349296 ,1.187774,-1.776668|C,0.440417,-0.776915,-0.763524|H,0.349275,-1.18783 5,-1.776623|H,-0.712545,-2.387801,0.142063|H,-0.712578,2.387806,0.1419 44|C,-2.034365,-0.778014,-0.570688|H,-2.094656,-1.168581,-1.594512|H,- 2.901507,-1.169752,-0.030558|C,-2.034375,0.777965,-0.570729|H,-2.09467 2,1.168477,-1.594574|H,-2.901523,1.169721,-0.03062|O,1.726682,1.143826 ,-0.272215|O,1.726702,-1.143825,-0.272217|C,2.34455,0.000004,0.282752| H,3.404968,0.00001,0.002764|H,2.243202,0.000005,1.377817|H,-0.566521,- 1.277703,2.377907|H,-0.566541,1.277823,2.377842||Version=EM64W-G09RevD .01|State=1-A|HF=-500.5857096|RMSD=7.327e-009|RMSF=2.686e-005|ZeroPoin t=0.1999987|Thermal=0.2081319|Dipole=-0.6591628,-0.0000081,0.0346697|D ipoleDeriv=-0.2304428,0.0034142,0.0294389,-0.0202721,0.003264,0.002522 7,0.0072467,0.0045321,0.1218793,0.0037442,0.0171911,-0.0101741,0.00608 74,0.2031714,-0.0436199,0.0423012,-0.0067549,-0.0596544,0.0037368,-0.0 171931,-0.0101731,-0.006087,0.2031711,0.0436112,0.0423055,0.0067416,-0 .0596613,-0.2304469,-0.0034113,0.0294407,0.0202704,0.0032617,-0.002517 ,0.0072453,-0.0045248,0.1218801,0.7968499,-0.025195,0.0778648,0.097670 3,0.1356012,0.0394529,0.0770414,-0.0244772,0.3723439,-0.0430471,0.0039 454,-0.0197264,0.0104024,-0.0020132,0.0514578,-0.0231174,0.0976204,-0. 1675282,0.7968697,0.0251945,0.0778516,-0.0976641,0.1356052,-0.0394455, 0.0770277,0.0244781,0.3723325,-0.0430455,-0.0039485,-0.0197307,-0.0104 069,-0.0020168,-0.0514625,-0.0231174,-0.0976258,-0.167517,0.014941,0.0 15196,-0.0049799,-0.0002598,-0.1652841,0.0018628,0.0045485,0.0125297,0 .0207953,0.0149404,-0.015194,-0.0049793,0.0002628,-0.1652852,-0.001853 8,0.0045488,-0.0125208,0.0207967,0.0929371,0.0474772,-0.0029047,-0.004 1217,0.037363,-0.016033,0.0142221,-0.0028999,0.1427967,0.0347999,-0.00 77124,-0.0136455,-0.0049933,-0.011622,-0.0436993,-0.0516405,-0.1022139 ,-0.1501826,-0.1175127,-0.0615308,0.0450889,-0.0408175,-0.0140159,0.01 52758,0.07978,0.0521881,0.0105431,0.0929381,-0.0474772,-0.0029019,0.00 4122,0.0373633,0.0160375,0.0142212,0.0029046,0.1427964,0.0347992,0.007 7126,-0.0136469,0.0049913,-0.011614,0.0436919,-0.0516424,0.1022062,-0. 1501902,-0.1175147,0.0615323,0.0450859,0.0408208,-0.0140182,-0.0152739 ,0.0797787,-0.0521857,0.0105465,-1.0204527,0.1108413,-0.1936519,0.0596 794,-0.5959019,0.0861753,-0.2996302,0.0868052,-0.4485084,-1.0204573,-0 .1108433,-0.1936367,-0.0596816,-0.5959082,-0.0861768,-0.2996242,-0.086 7976,-0.4484994,0.9560452,0.0000011,0.1633928,-0.0000029,0.8366932,-0. 0000034,0.328995,0.000001,0.7257193,-0.2637799,-0.000001,0.0202462,0., 0.0215549,0.0000006,0.060024,-0.0000002,0.0022465,-0.0124438,0.0000004 ,0.0352578,-0.0000014,-0.0371894,0.0000014,-0.0759026,-0.0000017,-0.22 95553,0.1282715,0.0056026,-0.0167594,0.0024967,-0.0010867,0.0667052,-0 .0073064,0.0604132,-0.0916928,0.1282705,-0.0056021,-0.0167572,-0.00249 51,-0.0010933,-0.0667099,-0.0073049,-0.0604177,-0.0916867|Polar=91.661 3553,-0.0000081,87.262734,4.523961,-0.0000518,85.070656|PG=C01 [X(C9H1 2O2)]|NImag=0||0.15219422,0.00738457,0.82985645,0.03214481,0.09426999, 0.59708381,-0.06572177,0.00454518,-0.00713163,0.39019494,0.00349824,-0 .11486848,0.04309828,-0.00111701,0.65711939,-0.00761110,0.03415777,-0. 17748026,0.00300714,-0.01619966,0.45026718,0.00364645,-0.00185970,-0.0 0043178,-0.00990916,-0.00024811,-0.00050695,0.39019098,-0.00245896,-0. 02087933,-0.03364911,0.00024795,-0.00408726,-0.00075959,0.00111359,0.6 5712137,-0.00015870,-0.02455180,0.00301239,-0.00050689,0.00075941,-0.0 0902202,0.00300635,0.01619029,0.45026652,-0.05588572,0.00131766,-0.003 63425,0.00364635,0.00245925,-0.00015932,-0.06572165,-0.00349792,-0.007 61041,0.15219401,-0.00131012,-0.53418106,-0.00189225,0.00185998,-0.020 87616,0.02455278,-0.00454496,-0.11487260,-0.03416149,-0.00739328,0.829 84649,-0.00363439,0.00191351,-0.11356434,-0.00043239,0.03365028,0.0030 0964,-0.00713102,-0.04310188,-0.17747698,0.03214694,-0.09428104,0.5970 9406,0.00161974,-0.00976159,0.01007795,-0.09609800,0.02549652,0.032318 02,0.00195004,-0.02308421,-0.00157118,0.00107040,0.00489425,-0.0011315 2,0.45813138,-0.01033787,0.00922039,-0.00068988,0.01689456,-0.09508186 ,-0.01143095,-0.01144616,-0.01361862,0.01111296,-0.00063329,-0.0059849 9,-0.00058522,-0.02688530,0.47052757,0.02302094,-0.00274160,-0.0323130 9,0.03721058,-0.01786131,-0.10582398,0.00241485,0.02002901,0.00052788, -0.00136910,-0.00034049,-0.00093012,0.02862782,-0.08893847,0.57845393, -0.00324758,0.00230534,0.00188583,0.00006395,-0.00816663,0.02283204,-0 .00062332,0.00036534,0.00092740,0.00019435,-0.00034794,0.00035876,-0.0 4440423,0.00333746,-0.00557144,0.06609614,0.00217841,-0.00025567,-0.00 056044,0.00240836,0.00573830,-0.01260817,0.00082686,-0.00379621,-0.000 38225,0.00003919,0.00008950,-0.00116236,0.00769360,-0.09081854,0.09339 827,-0.00690057,0.09301535,0.00298124,-0.00191541,-0.00085195,0.000945 87,0.00864866,-0.01949008,0.00003157,-0.00039261,0.00010006,0.00007464 ,-0.00033989,-0.00034667,-0.00868944,0.09261669,-0.26664065,0.01841386 ,-0.09584121,0.28875131,0.00107065,-0.00489436,-0.00113137,0.00194981, 0.02308481,-0.00157204,-0.09609575,-0.02549460,0.03231760,0.00161977,0 .00976203,0.01007704,-0.06158096,0.00939790,0.00601752,0.00130614,-0.0 0020899,0.00057762,0.45813358,0.00063342,-0.00598497,0.00058542,0.0114 4661,-0.01361920,-0.01111239,-0.01689256,-0.09508090,0.01143064,0.0103 3891,0.00922080,0.00068808,-0.00939844,-0.14057586,-0.00283766,0.00087 538,-0.00851607,-0.00275785,0.02688687,0.47053342,-0.00136910,0.000341 06,-0.00093026,0.00241427,-0.02002760,0.00052934,0.03721045,0.01786149 ,-0.10582603,0.02302001,0.00273961,-0.03231330,0.00601762,0.00284104,- 0.08371183,-0.00065663,0.02699909,0.00317556,0.02863234,0.08894367,0.5 7844868,0.00019433,0.00034789,0.00035875,-0.00062326,-0.00036530,0.000 92733,0.00006411,0.00816714,0.02283120,-0.00324739,-0.00230522,0.00188 600,0.00130616,-0.00087540,-0.00065635,0.00054663,0.00020742,0.0001298 3,-0.04440413,-0.00333958,-0.00557685,0.06609768,-0.00003920,0.0000896 0,0.00116231,-0.00082675,-0.00379592,0.00038241,-0.00240813,0.00573851 ,0.01260741,-0.00217831,-0.00025562,0.00056042,0.00020792,-0.00851646, -0.02699847,-0.00020745,0.00071021,0.00039055,-0.00769604,-0.09082543, -0.09340508,0.00690389,0.09302220,0.00007465,0.00033987,-0.00034676,0. 00003162,0.00039270,0.00009996,0.00094573,-0.00864976,-0.01949109,0.00 298141,0.00191550,-0.00085211,0.00057768,0.00275831,0.00317643,0.00012 985,-0.00039052,0.00139529,-0.00869503,-0.09262344,-0.26663502,0.01841 910,0.09584876,0.28874496,0.00106108,-0.00015190,-0.00066585,-0.000706 10,-0.00017413,-0.00010825,-0.04744931,0.00464358,-0.00019915,-0.00105 869,-0.00264454,0.00037789,-0.00341250,0.00061143,0.00360734,-0.000018 45,-0.00098187,0.00005295,-0.00045451,-0.02813283,0.00134963,0.0007454 9,0.00090746,-0.00054571,0.05149699,-0.00016803,-0.00005599,-0.0028187 8,-0.00002454,0.00097178,-0.00001403,0.00330752,-0.31516205,0.00651832 ,0.00020473,-0.01010780,0.00200697,-0.00031389,0.00102298,0.00150281,- 0.00006934,-0.00045493,-0.00000917,0.00073060,-0.01070866,0.00045761,- 0.00025990,0.00063803,0.00046747,-0.00436381,0.33884142,-0.00055356,-0 .00159752,-0.00669500,0.00002598,-0.00010292,-0.00065308,0.00047656,0. 00908474,-0.05111339,0.00060090,-0.03300962,0.00270084,0.00299353,-0.0 0058821,-0.00185237,-0.00013304,0.00068981,-0.00000321,-0.00068039,0.0 2087515,-0.00102739,-0.00068458,-0.00022441,0.00059810,-0.00019238,-0. 00864588,0.05655304,-0.00105872,0.00264458,0.00037776,-0.04744943,-0.0 0464024,-0.00019887,-0.00070610,0.00017410,-0.00010825,0.00106107,0.00 015187,-0.00066588,-0.00045480,0.02813319,0.00134829,0.00074555,-0.000 90748,-0.00054568,-0.00341260,-0.00061145,0.00360723,-0.00001845,0.000 98181,0.00005292,0.00011305,0.00002704,-0.00001061,0.05149714,-0.00020 460,-0.01010627,-0.00200632,-0.00330407,-0.31516269,-0.00650549,0.0000 2450,0.00097180,0.00001394,0.00016802,-0.00005576,0.00281843,-0.000730 48,-0.01070933,-0.00045715,0.00025987,0.00063805,-0.00046747,0.0003140 3,0.00102300,-0.00150284,0.00006933,-0.00045493,0.00000917,-0.00002704 ,-0.00000491,-0.00001304,0.00436006,0.33884215,0.00060044,0.03301030,0 .00269926,0.00047676,-0.00907191,-0.05111255,0.00002596,0.00010283,-0. 00065307,-0.00055360,0.00159718,-0.00669522,-0.00067999,-0.02087459,-0 .00102644,-0.00068462,0.00022438,0.00059811,0.00299358,0.00058818,-0.0 0185219,-0.00013305,-0.00068973,-0.00000318,-0.00001061,0.00001305,0.0 0019011,-0.00019276,0.00863213,0.05655221,0.00265129,0.00451270,-0.000 41987,0.00241932,-0.02740155,0.00421139,-0.12586774,0.01918036,-0.0209 5455,-0.00405779,-0.00655983,-0.01244231,0.00008033,-0.00102019,-0.000 64638,0.00022862,0.00016251,-0.00025442,-0.03486242,0.00761585,-0.0096 5329,0.00160990,0.00070137,-0.00132823,0.00008641,-0.00014558,0.000326 83,-0.00467382,-0.00108654,-0.00268335,0.50998247,-0.00100637,-0.00567 017,0.00092148,-0.01232183,-0.01695077,-0.01003168,0.01431849,-0.08653 985,0.00402267,-0.01014440,0.00817912,0.00253353,-0.00034154,-0.000325 05,0.00016135,-0.00022751,-0.00009262,0.00042744,-0.00370734,0.0047576 0,-0.00497780,0.00029808,0.00006327,-0.00014771,0.02915018,-0.00764388 ,0.01411843,-0.00034819,0.00086817,-0.00018139,0.06650685,0.44887498,0 .00003500,0.00010790,-0.00208806,-0.00078850,-0.01309507,-0.00043076,- 0.02694205,0.01055535,-0.08353124,-0.02717304,0.00150415,-0.02366696,0 .00140353,-0.00026455,0.00156060,-0.00045481,0.00036668,0.00009100,0.0 0736209,-0.00628753,0.01005279,0.00161015,-0.00021334,0.00015917,-0.00 071303,0.00032563,-0.00083510,-0.00292079,-0.00066213,-0.00045769,-0.0 5886327,0.03267285,0.57292656,0.00022183,-0.00067522,-0.00037885,-0.00 100129,-0.00001414,-0.00063427,-0.00258780,-0.01006991,-0.02733656,-0. 00406667,0.00256407,-0.00131090,0.00016314,-0.00052815,0.00023339,-0.0 0022047,-0.00005223,0.00014131,0.00044635,-0.00095435,-0.00227175,-0.0 0047246,0.00024686,0.00090607,0.00102111,0.00016665,0.00059434,-0.0001 1398,-0.00007184,0.00006211,-0.05059705,-0.00606751,-0.00812943,0.0528 0257,0.00052039,-0.00012105,0.00121914,0.00082063,-0.00353067,-0.00010 506,0.00046716,0.00418765,0.01150212,0.00227777,0.00007669,0.00011819, 0.00049578,-0.00010557,-0.00055285,-0.00006165,-0.00004149,0.00007772, -0.00049530,0.00014759,-0.00049728,-0.00016255,0.00015042,0.00010920,- 0.00068602,0.00031807,-0.00006716,-0.00113173,-0.00028344,-0.00048606, -0.00602827,-0.07905283,-0.08407836,0.00423571,0.08835301,-0.00024047, 0.00071244,-0.00048672,-0.00031770,0.00050157,0.00033231,-0.00110469,- 0.00456321,-0.01340521,-0.00295527,0.00093503,-0.00036622,0.00044297,- 0.00050595,-0.00030415,-0.00004693,-0.00006449,0.00022792,0.00167156,- 0.00011294,-0.00031928,-0.00072208,-0.00005692,0.00085883,0.00005529,0 .00047822,0.00018065,0.00000764,-0.00000520,-0.00002990,-0.00910655,-0 .08528186,-0.27372503,0.01262184,0.08991383,0.29748184,0.00054652,-0.0 0111641,0.00040564,-0.00012660,-0.00010658,-0.00101676,-0.02387302,-0. 00891164,0.01282281,0.00119791,0.00136473,0.00156686,0.00013356,0.0008 9190,-0.00001493,0.00006581,-0.00010911,-0.00003599,-0.00172149,0.0027 9476,-0.00438567,0.00029762,0.00012336,0.00003151,0.00107651,0.0003596 6,0.00027546,-0.00005239,-0.00002652,-0.00008933,-0.21313677,-0.076514 51,0.10666562,0.00249481,0.00131398,-0.00063720,0.23177065,0.00015103, -0.00005846,0.00035734,0.00087491,-0.00382311,0.00133055,0.01065321,0. 00417677,-0.00674126,-0.00042032,0.00019148,-0.00074621,0.00091152,-0. 00017595,-0.00020657,0.00006092,0.00006324,-0.00006870,0.00125845,-0.0 0094095,0.00175849,-0.00019428,-0.00007008,0.00023083,-0.00044713,0.00 047947,-0.00055555,-0.00103783,-0.00025860,-0.00055393,-0.07530295,-0. 07907160,0.04631337,0.00966773,0.00425898,-0.00537066,0.07754529,0.089 90758,0.00031766,0.00010479,-0.00005283,-0.00020877,-0.00076114,0.0001 7586,-0.01434152,-0.00595261,0.00709476,-0.00069214,-0.00007444,0.0014 6005,-0.00016683,0.00009484,-0.00033797,0.00004334,-0.00011974,0.00007 068,-0.00107693,0.00082787,-0.00232793,-0.00026112,0.00008898,0.000504 12,0.00095703,-0.00026353,0.00043728,-0.00009093,-0.00007379,-0.000074 23,0.10823304,0.04672252,-0.11862339,0.02578670,0.01080950,-0.01571699 ,-0.11455600,-0.05060640,0.12440867,-0.00405800,0.00655903,-0.01244257 ,-0.12586830,-0.01918231,-0.02095409,0.00241882,0.02740199,0.00420974, 0.00265137,-0.00451259,-0.00041960,-0.03486171,-0.00761685,-0.00965352 ,0.00161008,-0.00070139,-0.00132799,0.00008023,0.00102021,-0.00064638, 0.00022859,-0.00016248,-0.00025443,-0.00467387,0.00108633,-0.00268339, 0.00008682,0.00014571,0.00032704,-0.07935290,0.00483159,0.00124336,-0. 00057025,-0.00047288,0.00070863,0.00272826,-0.02375867,-0.00199011,0.5 0998375,0.01014278,0.00817917,-0.00253540,-0.01432091,-0.08654123,-0.0 0402307,0.01232205,-0.01694900,0.01003251,0.00100657,-0.00567023,-0.00 092133,0.00370709,0.00475804,0.00497800,-0.00029798,0.00006323,0.00014 765,0.00034168,-0.00032506,-0.00016123,0.00022749,-0.00009265,-0.00042 748,0.00034796,0.00086823,0.00018128,-0.02915004,-0.00764499,-0.014118 14,-0.00483054,-0.16124069,-0.00073991,0.00087409,-0.01213328,0.003167 65,0.00263588,-0.01331142,-0.00155083,-0.06650826,0.44886992,-0.027173 52,-0.00150630,-0.02366667,-0.02694177,-0.01055573,-0.08353126,-0.0007 8938,0.01309581,-0.00043197,0.00003501,-0.00010770,-0.00208795,0.00736 159,0.00628790,0.01005231,0.00160992,0.00021334,0.00015910,0.00140361, 0.00026470,0.00156065,-0.00045484,-0.00036667,0.00009104,-0.00292080,0 .00066203,-0.00045773,-0.00071152,-0.00032529,-0.00083436,0.00124364,0 .00074424,-0.07990103,-0.00003056,-0.02792907,0.00250756,-0.00059694,0 .01518996,-0.00007614,-0.05885742,-0.03266676,0.57292924,-0.00406660,- 0.00256425,-0.00131077,-0.00258777,0.01006845,-0.02733707,-0.00100128, 0.00001414,-0.00063424,0.00022182,0.00067519,-0.00037886,0.00044645,0. 00095426,-0.00227170,-0.00047240,-0.00024683,0.00090606,0.00016316,0.0 0052817,0.00023335,-0.00022048,0.00005224,0.00014131,-0.00011399,0.000 07185,0.00006210,0.00102110,-0.00016661,0.00059436,-0.00057024,-0.0008 7391,-0.00003087,0.00106985,-0.00017049,-0.00005988,0.00005670,-0.0007 7420,-0.00018938,-0.05059735,0.00606742,-0.00813104,0.05280257,-0.0022 7799,0.00007656,-0.00011824,-0.00046720,0.00418744,-0.01150344,-0.0008 2058,-0.00353069,0.00010526,-0.00052040,-0.00012115,-0.00121916,0.0004 9538,0.00014766,0.00049722,0.00016251,0.00015042,-0.00010913,-0.000495 76,-0.00010552,0.00055287,0.00006164,-0.00004149,-0.00007771,0.0011317 2,-0.00028340,0.00048607,0.00068603,0.00031806,0.00006717,0.00047305,- 0.01213199,0.02792984,0.00017051,0.00123916,0.00004648,0.00041754,-0.0 0375893,0.00051826,0.00602811,-0.07904362,0.08406765,-0.00423558,0.088 34330,-0.00295514,-0.00093509,-0.00036614,-0.00110467,0.00456226,-0.01 340476,-0.00031765,-0.00050137,0.00033234,-0.00024044,-0.00071244,-0.0 0048662,0.00167142,0.00011293,-0.00031925,-0.00072213,0.00005694,0.000 85877,0.00044298,0.00050594,-0.00030424,-0.00004692,0.00006450,0.00022 793,0.00000758,0.00000521,-0.00002993,0.00005526,-0.00047822,0.0001806 7,0.00070866,-0.00316686,0.00250622,-0.00005989,-0.00004645,0.00197338 ,-0.00049741,-0.00012422,0.00054004,-0.00910808,0.08527116,-0.27373342 ,0.01262338,-0.08990233,0.29749079,0.00119795,-0.00136462,0.00156692,- 0.02387314,0.00891197,0.01282228,-0.00012658,0.00010657,-0.00101675,0. 00054650,0.00111643,0.00040559,-0.00172132,-0.00279499,-0.00438554,0.0 0029762,-0.00012334,0.00003157,0.00013357,-0.00089191,-0.00001490,0.00 006581,0.00010910,-0.00003600,-0.00005241,0.00002652,-0.00008933,0.001 07650,-0.00035965,0.00027547,0.00272797,-0.00263570,-0.00059663,0.0000 5669,-0.00041752,-0.00049739,0.00150495,-0.00018990,-0.00032448,-0.213 13780,0.07651788,0.10666132,0.00249492,-0.00131402,-0.00063716,0.23177 184,0.00042028,0.00019151,0.00074628,-0.01065436,0.00417741,0.00674161 ,-0.00087489,-0.00382315,-0.00133036,-0.00015101,-0.00005848,-0.000357 34,-0.00125845,-0.00094114,-0.00175865,0.00019429,-0.00007008,-0.00023 077,-0.00091152,-0.00017597,0.00020657,-0.00006092,0.00006324,0.000068 70,0.00103784,-0.00025855,0.00055393,0.00044718,0.00047952,0.00055554, 0.02375877,-0.01331185,-0.01518921,0.00077424,-0.00375894,0.00012445,0 .00018991,0.00160944,-0.00003687,0.07530643,-0.07907453,-0.04631370,-0 .00966637,0.00425853,0.00536959,-0.07754906,0.08991088,-0.00069214,0.0 0007453,0.00146001,-0.01434106,0.00595258,0.00709415,-0.00020873,0.000 76137,0.00017591,0.00031767,-0.00010480,-0.00005281,-0.00107687,-0.000 82797,-0.00232772,-0.00026114,-0.00008894,0.00050411,-0.00016679,-0.00 009486,-0.00033799,0.00004334,0.00011975,0.00007067,-0.00009099,0.0000 7380,-0.00007426,0.00095699,0.00026354,0.00043725,-0.00199141,0.001551 51,-0.00007545,-0.00018942,-0.00051804,0.00054006,-0.00032450,0.000036 87,0.00160624,0.10822889,-0.04672289,-0.11861800,0.02578738,-0.0108102 0,-0.01571675,-0.11455166,0.05060635,0.12440291,0.00055389,0.00278193, -0.00435854,-0.03832206,-0.01237960,-0.01069219,0.00134602,-0.00236400 ,-0.00018891,0.00115997,-0.00116980,0.00030169,-0.15985724,-0.05025145 ,-0.04626390,-0.02112787,-0.00523668,-0.01520844,-0.02486906,-0.021613 70,-0.01079363,0.00079871,-0.00306886,0.00119567,-0.00092550,-0.000588 23,0.00072330,0.00245388,0.00019152,-0.00081683,0.00100882,0.00164625, -0.00054451,0.00000813,-0.00025606,-0.00013750,0.00023420,-0.00049157, 0.00024657,-0.00493904,0.00470800,0.00718407,0.00102479,-0.00007148,0. 00005758,-0.00271027,-0.00143062,-0.00162410,0.35544114,0.00026513,-0. 00025698,0.00140509,0.00673494,0.00690414,0.00672276,0.00061077,-0.003 20321,-0.00110588,-0.00018544,0.00016895,-0.00139044,-0.02020546,-0.09 431816,0.00414528,0.01247209,0.00855724,0.00291471,-0.01381871,-0.0254 2790,-0.00726862,-0.00056322,-0.00204506,0.00036468,-0.00089096,0.0002 3816,0.00085942,-0.00149630,0.00157605,0.00124649,0.00044304,-0.000376 17,0.00090337,0.00019835,0.00014081,0.00014747,-0.00044057,0.00035627, -0.00010667,0.00275915,-0.00079617,-0.00282749,-0.00041924,0.00012622, -0.00050071,0.00110851,0.00078692,0.00007131,-0.00747139,0.33834412,-0 .00021068,0.00153844,0.00149231,0.00614408,0.00347798,0.01055799,0.000 74307,-0.00163791,-0.00072012,0.00005819,-0.00117185,-0.00002820,-0.04 756201,-0.01047293,-0.07761287,-0.03398633,-0.01017994,-0.00688982,-0. 01318091,-0.00885745,-0.00208637,0.00124481,-0.00147427,0.00096683,-0. 00067292,-0.00018211,0.00050036,-0.00030818,0.00044215,0.00022758,0.00 005222,0.00019835,-0.00036724,0.00010223,0.00000642,0.00011997,-0.0000 2078,-0.00012747,0.00009204,0.00182279,-0.00065401,-0.00061460,0.00073 530,-0.00015013,0.00044741,0.00026542,-0.00002344,0.00056689,0.1390024 0,-0.06138802,0.15824603,0.00116005,0.00117002,0.00030156,0.00134598,0 .00236436,-0.00018905,-0.03832149,0.01237874,-0.01069165,0.00055419,-0 .00278239,-0.00435836,-0.02486984,0.02161375,-0.01079370,0.00079876,0. 00306879,0.00119550,-0.15986250,0.05025100,-0.04626207,-0.02112904,0.0 0523631,-0.01520793,0.00245392,-0.00019157,-0.00081683,-0.00092559,0.0 0058826,0.00072333,-0.00493888,-0.00470764,0.00718432,0.00102481,0.000 07151,0.00005757,-0.00271025,0.00143050,-0.00162416,0.00100887,-0.0016 4628,-0.00054443,0.00000812,0.00025606,-0.00013751,0.00023419,0.000491 58,0.00024654,0.01138877,-0.01272041,0.00518461,0.35544712,0.00018549, 0.00016912,0.00139046,-0.00061091,-0.00320349,0.00110608,-0.00673474,0 .00690375,-0.00672238,-0.00026525,-0.00025725,-0.00140506,0.01381924,- 0.02542775,0.00726734,0.00056335,-0.00204468,-0.00036440,0.02020491,-0 .09431659,-0.00414706,-0.01247390,0.00855737,-0.00291539,0.00149634,0. 00157603,-0.00124658,0.00089107,0.00023812,-0.00085947,-0.00275911,-0. 00079605,0.00282753,0.00041928,0.00012627,0.00050075,-0.00110851,0.000 78691,-0.00007132,-0.00044306,-0.00037624,-0.00090337,-0.00019833,0.00 014080,-0.00014746,0.00044057,0.00035629,0.00010667,0.01272181,-0.0697 8772,0.00095885,0.00747207,0.33834653,0.00005804,0.00117170,-0.0000281 1,0.00074328,0.00163807,-0.00072033,0.00614568,-0.00347850,0.01055877, -0.00021089,-0.00153802,0.00149267,-0.01318229,0.00885705,-0.00208634, 0.00124493,0.00147414,0.00096675,-0.04756061,0.01047133,-0.07761186,-0 .03398578,0.01017935,-0.00688905,-0.00030836,-0.00044226,0.00022775,-0 .00067300,0.00018215,0.00050039,0.00182304,0.00065411,-0.00061501,0.00 073525,0.00015018,0.00044743,0.00026555,0.00002340,0.00056697,0.000052 31,-0.00019829,-0.00036722,0.00010223,-0.00000644,0.00011997,-0.000020 79,0.00012745,0.00009204,0.00518464,-0.00095860,0.01359847,0.13899865, 0.06139375,0.15824477,-0.00216211,-0.00070954,0.00077501,-0.00236025,- 0.00087097,-0.00188009,-0.00236000,0.00087072,-0.00187977,-0.00216210, 0.00070963,0.00077498,-0.03857678,0.02572898,-0.02222878,-0.00115481,- 0.00088753,0.00122978,-0.03857617,-0.02573027,-0.02222936,-0.00115529, 0.00088781,0.00122956,0.00044334,0.00014377,-0.00038116,0.00044336,-0. 00014376,-0.00038116,-0.00099838,-0.00007143,0.00021696,0.00002089,-0. 00003321,0.00014273,0.00003344,0.00014846,0.00001231,-0.00099843,0.000 07150,0.00021700,0.00002088,0.00003321,0.00014270,0.00003343,-0.000148 47,0.00001230,-0.11157560,0.01644304,-0.03212187,-0.11157620,-0.016443 86,-0.03212088,0.66254446,-0.00053140,0.00093301,-0.00257571,-0.003898 40,-0.00315863,-0.00070953,0.00389844,-0.00315830,0.00070968,0.0005313 1,0.00093332,0.00257570,0.03849393,0.00908957,0.01086786,-0.00574039,- 0.00382837,-0.00418850,-0.03849463,0.00908768,-0.01086773,0.00574030,- 0.00382830,0.00418851,-0.00091052,-0.00069490,0.00031179,0.00091053,-0 .00069492,-0.00031181,0.00150696,0.00163745,-0.00250462,-0.00041937,-0 .00022663,-0.00028209,0.00114457,-0.00068835,0.00044019,-0.00150702,0. 00163758,0.00250452,0.00041936,-0.00022661,0.00028208,-0.00114455,-0.0 0068839,-0.00044016,0.04083902,-0.14663203,0.05237192,-0.04083981,-0.1 4663508,-0.05237462,0.00000351,0.38281717,-0.00042499,-0.00186620,0.00 094089,0.00322255,0.00040598,0.00195843,0.00322256,-0.00040594,0.00195 859,-0.00042495,0.00186631,0.00094077,-0.01617721,0.00760076,-0.015826 68,-0.00463555,-0.00169382,-0.00182722,-0.01617708,-0.00760052,-0.0158 2581,-0.00463561,0.00169376,-0.00182706,-0.00003750,-0.00003449,-0.000 31005,-0.00003747,0.00003448,-0.00031008,0.00082310,-0.00004328,-0.001 48163,-0.00028755,0.00016838,-0.00007053,0.00071723,-0.00011356,0.0002 6259,0.00082307,0.00004323,-0.00148167,-0.00028756,-0.00016839,-0.0000 7051,0.00071724,0.00011359,0.00026260,-0.03763699,0.04023464,-0.094528 39,-0.03763622,-0.04023724,-0.09452972,-0.00977203,0.00000200,0.598945 91,0.00000325,-0.00016988,-0.00001301,-0.00061296,-0.00027813,-0.00076 721,-0.00061292,0.00027809,-0.00076715,0.00000320,0.00016988,-0.000013 01,0.00059377,0.00168082,0.00262734,-0.00018796,0.00014787,-0.00013798 ,0.00059389,-0.00168080,0.00262718,-0.00018798,-0.00014788,-0.00013796 ,0.00002166,-0.00004585,0.00001362,0.00002166,0.00004585,0.00001362,-0 .00022820,-0.00003325,0.00027077,0.00002582,-0.00002025,-0.00003365,-0 .00014596,0.00004847,-0.00002191,-0.00022820,0.00003328,0.00027078,0.0 0002582,0.00002024,-0.00003365,-0.00014597,-0.00004848,-0.00002191,-0. 01363867,0.00901295,-0.00515683,-0.01363848,-0.00901309,-0.00515676,-0 .28210026,-0.00000149,0.07323588,0.31313391,-0.00017922,0.00005198,0.0 0027408,0.00127785,0.00074014,0.00103018,-0.00127780,0.00074006,-0.001 03011,0.00017919,0.00005195,-0.00027408,0.00023064,-0.00488460,-0.0036 1573,0.00032545,0.00001619,0.00007178,-0.00023044,-0.00488471,0.003615 51,-0.00032551,0.00001622,-0.00007178,0.00010777,0.00006296,-0.0000782 0,-0.00010777,0.00006297,0.00007819,-0.00044014,-0.00033054,0.00050636 ,0.00006432,0.00001356,0.00003225,-0.00025479,0.00013311,-0.00007454,0 .00044015,-0.00033057,-0.00050636,-0.00006432,0.00001356,-0.00003225,0 .00025479,0.00013312,0.00007454,0.03351365,-0.00394407,0.00370591,-0.0 3351436,-0.00394464,-0.00370581,-0.00000115,-0.04965019,0.00000040,0.0 0000170,0.05927650,0.00071330,0.00073223,-0.00021638,-0.00070238,-0.00 005951,-0.00055769,-0.00070239,0.00005949,-0.00055770,0.00071331,-0.00 073226,-0.00021633,-0.00175280,0.00145817,-0.00007024,-0.00025905,0.00 001329,-0.00006461,-0.00175284,-0.00145825,-0.00007025,-0.00025907,-0. 00001328,-0.00006461,0.00001770,0.00002417,0.00004627,0.00001770,-0.00 002416,0.00004627,-0.00029349,0.00003636,0.00027859,0.00007525,-0.0000 2907,0.00006178,-0.00013174,0.00005112,-0.00004811,-0.00029349,-0.0000 3636,0.00027859,0.00007525,0.00002908,0.00006178,-0.00013174,-0.000051 13,-0.00004811,-0.01949107,0.00272275,0.00618487,-0.01949121,-0.002723 23,0.00618479,0.08319401,0.00000067,-0.08563072,-0.07022433,-0.0000003 3,0.08173632,-0.00041342,0.00054326,0.00016121,0.00029505,0.00020230,- 0.00033771,0.00029504,-0.00020234,-0.00033766,-0.00041344,-0.00054317, 0.00016126,0.00148781,0.00053212,-0.00066700,-0.00079705,-0.00014448,- 0.00038337,0.00148787,-0.00053197,-0.00066691,-0.00079700,0.00014442,- 0.00038331,-0.00001391,0.00003042,0.00006877,-0.00001391,-0.00003043,0 .00006877,-0.00010487,0.00003021,-0.00002330,0.00004297,-0.00000155,0. 00009476,-0.00003776,0.00000460,0.00001947,-0.00010488,-0.00003020,-0. 00002330,0.00004296,0.00000155,0.00009476,-0.00003776,-0.00000460,0.00 001946,0.00303160,0.00815878,-0.02162503,0.00303215,-0.00815837,-0.021 62462,-0.06819432,-0.00000039,0.04434715,-0.00268042,-0.00000002,0.030 94594,0.06418952,0.00024187,-0.00008470,0.00046078,0.00031447,0.000162 54,-0.00040397,-0.00031455,0.00016258,0.00040401,-0.00024187,-0.000084 74,-0.00046077,-0.00638995,-0.00233723,0.00216776,0.00173410,0.0005961 4,0.00083728,0.00638994,-0.00233700,-0.00216767,-0.00173408,0.00059607 ,-0.00083721,0.00008605,0.00006465,-0.00006548,-0.00008605,0.00006465, 0.00006547,-0.00005103,-0.00014550,0.00014461,0.00007243,0.00003596,0. 00004171,-0.00006751,0.00007224,-0.00002472,0.00005103,-0.00014550,-0. 00014461,-0.00007243,0.00003595,-0.00004172,0.00006751,0.00007224,0.00 002471,0.01078306,-0.01094661,0.03391639,-0.01078235,-0.01094689,-0.03 391701,-0.00000045,-0.04500569,-0.00000006,-0.00000007,0.00655647,0.00 000025,-0.00000014,0.06359451,0.00120018,0.00112071,-0.00023218,-0.000 53684,-0.00010878,-0.00022386,-0.00053689,0.00010881,-0.00022390,0.001 20018,-0.00112078,-0.00023212,0.00350920,0.00077451,-0.00006050,-0.000 80694,-0.00003672,-0.00026371,0.00350913,-0.00077445,-0.00006047,-0.00 080691,0.00003669,-0.00026370,-0.00003003,0.00000427,0.00011002,-0.000 03003,-0.00000427,0.00011003,-0.00011085,0.00002205,0.00033707,0.00014 895,-0.00001261,0.00007174,-0.00016050,0.00002807,-0.00004031,-0.00011 084,-0.00002205,0.00033707,0.00014896,0.00001262,0.00007174,-0.0001605 0,-0.00002808,-0.00004031,-0.00736602,0.01361202,-0.01134141,-0.007365 68,-0.01361209,-0.01134131,0.03556787,-0.00000014,-0.29013851,0.003310 34,-0.00000002,-0.00756661,-0.03013479,0.00000023,0.32052586,0.0054084 5,-0.00056662,0.00013494,0.01139913,-0.00007551,-0.00093913,0.00394551 ,0.00106552,-0.00121405,-0.03491596,0.01027884,-0.01627424,-0.00019635 ,0.00149411,-0.00131806,0.00031979,-0.00009699,-0.00027432,-0.00094907 ,-0.00111914,0.00073246,-0.00001932,0.00013553,0.00014583,-0.00003116, 0.00000395,0.00008858,0.00039083,-0.00001165,-0.00002472,-0.00110526,0 .00083240,-0.00031287,-0.00011277,-0.00013450,-0.00023166,-0.00022656, -0.00012657,-0.00004023,-0.00030081,-0.00138702,0.00150142,0.00034377, 0.00013097,0.00028799,-0.00011013,0.00001168,-0.00003162,-0.00038755,0 .00017642,-0.00023429,-0.00009711,0.00017144,-0.00027532,0.00020546,-0 .00025700,0.00053100,-0.00000749,0.00001450,-0.00013344,-0.00014811,-0 .00005183,-0.00021900,0.02353387,0.00224051,-0.01120901,0.02960622,-0. 00026548,-0.00544348,-0.00256197,-0.00038615,0.01014200,-0.01194600,0. 00934920,-0.14502206,0.12864512,0.00077573,-0.00030724,-0.00046076,-0. 00014997,0.00010015,0.00011952,-0.00114779,-0.00063806,-0.00175487,0.0 0048671,0.00018066,-0.00043317,0.00004821,0.00087538,0.00083675,0.0001 5782,-0.00058203,0.00180282,0.00037383,-0.00045631,-0.00141626,-0.0004 8370,0.00011694,-0.00025956,-0.00008047,0.00006426,0.00012436,-0.00039 043,-0.00024479,-0.00029329,0.00011783,0.00008880,0.00009897,0.0000449 6,0.00005773,0.00001470,-0.00046360,0.00032463,-0.00015041,0.00032823, 0.00021058,0.00014649,0.00015885,-0.00050970,0.00030554,-0.00002398,0. 00005028,-0.00004346,-0.00004976,0.00000992,-0.00004504,-0.01056451,0. 15093547,-0.00014454,-0.00222272,0.00448660,-0.00061943,-0.00017878,0. 00158455,-0.00059028,0.01506418,-0.01315890,-0.01598036,0.13225300,-0. 25187005,-0.00014060,-0.00080595,0.00020407,-0.00008404,0.00008011,0.0 0011192,-0.00287054,-0.00146964,-0.00273080,0.00085670,0.00038742,-0.0 0063268,0.00009725,-0.00027483,0.00141022,-0.00002707,-0.00014548,0.00 009678,0.00125701,-0.00138268,-0.00224613,-0.00085161,0.00028967,-0.00 042351,-0.00023948,0.00000236,0.00008757,0.00006906,-0.00042635,0.0001 3275,0.00007333,0.00004235,0.00004406,-0.00004345,0.00010785,-0.000008 98,0.00031216,0.00011798,0.00023235,0.00091459,-0.00007838,0.00095584, -0.00026006,-0.00019851,-0.00070563,0.00005792,0.00005017,0.00011607,0 .00011273,0.00013355,0.00023269,0.01757596,-0.14184052,0.26125862,-0.0 3491580,-0.01027809,-0.01627189,0.00394556,-0.00106570,-0.00121411,0.0 1139914,0.00007576,-0.00093921,0.00540850,0.00056693,0.00013548,-0.000 94906,0.00111916,0.00073233,-0.00001930,-0.00013552,0.00014584,-0.0001 9636,-0.00149419,-0.00131800,0.00031976,0.00009699,-0.00027433,0.00039 084,0.00001167,-0.00002469,-0.00003116,-0.00000395,0.00008859,-0.00030 082,0.00138708,0.00150132,0.00034377,-0.00013095,0.00028799,-0.0001101 2,-0.00001168,-0.00003162,-0.00110524,-0.00083244,-0.00031283,-0.00011 278,0.00013448,-0.00023167,-0.00022656,0.00012656,-0.00004023,-0.00009 707,-0.00017148,-0.00027530,-0.00038754,-0.00017643,-0.00023430,0.0002 0542,0.00025704,0.00053096,-0.00000749,-0.00001450,-0.00013343,-0.0001 4811,0.00005182,-0.00021898,-0.00693918,-0.00007606,0.00052476,0.02353 361,-0.00934838,-0.14503566,-0.12865073,0.00038601,0.01014181,0.011944 85,0.00026574,-0.00544334,0.00256231,-0.00224029,-0.01121041,-0.029605 38,0.00114766,-0.00063786,0.00175478,-0.00048668,0.00018066,0.00043312 ,-0.00077574,-0.00030723,0.00046077,0.00014996,0.00010014,-0.00011953, -0.00015781,-0.00058211,-0.00180279,-0.00004822,0.00087536,-0.00083672 ,0.00039043,-0.00024473,0.00029334,-0.00011782,0.00008879,-0.00009897, -0.00004497,0.00005772,-0.00001471,-0.00037379,-0.00045618,0.00141617, 0.00048366,0.00011695,0.00025953,0.00008046,0.00006426,-0.00012437,-0. 00032819,0.00021056,-0.00014647,0.00046361,0.00032463,0.00015039,-0.00 015884,-0.00050969,-0.00030555,0.00002398,0.00005027,0.00004346,0.0000 4976,0.00000991,0.00004504,0.00007596,0.00125588,0.00049519,0.01056350 ,0.15095026,-0.01597792,-0.13225860,-0.25185650,-0.00059009,-0.0150653 5,-0.01315878,-0.00061945,0.00017912,0.00158442,-0.00014448,0.00222354 ,0.00448799,-0.00287059,0.00146951,-0.00273101,0.00085674,-0.00038745, -0.00063266,-0.00014055,0.00080599,0.00020402,-0.00008405,-0.00008010, 0.00011193,-0.00002707,0.00014552,0.00009687,0.00009725,0.00027485,0.0 0141025,0.00006904,0.00042638,0.00013272,0.00007334,-0.00004235,0.0000 4407,-0.00004345,-0.00010785,-0.00000898,0.00125700,0.00138261,-0.0022 4629,-0.00085165,-0.00028972,-0.00042351,-0.00023948,-0.00000236,0.000 08758,0.00091455,0.00007844,0.00095590,0.00031213,-0.00011800,0.000232 33,-0.00026003,0.00019850,-0.00070558,0.00005792,-0.00005017,0.0001160 5,0.00011272,-0.00013355,0.00023267,0.00052477,-0.00049521,0.00082259, 0.01757334,0.14184626,0.26124392||-0.00000106,0.00004376,-0.00002144,- 0.00000263,-0.00002401,0.00005861,-0.00000239,0.00002413,0.00005912,-0 .00000125,-0.00004409,-0.00002131,0.00005599,0.00008181,0.00001417,0.0 0000852,0.00000678,-0.00000510,0.00005589,-0.00008211,0.00001442,0.000 00844,-0.00000684,-0.00000474,-0.00000237,-0.00001514,-0.00000530,-0.0 0000224,0.00001522,-0.00000525,0.00001114,0.00003169,-0.00001143,-0.00 000291,-0.00000255,-0.00000417,-0.00000953,-0.00000306,0.00000343,0.00 001171,-0.00003188,-0.00001122,-0.00000313,0.00000256,-0.00000435,-0.0 0000987,0.00000332,0.00000371,-0.00004527,0.00001219,-0.00004338,-0.00 004459,-0.00001126,-0.00004406,0.00000340,-0.00000052,0.00006092,-0.00 001559,-0.00000017,-0.00002483,-0.00000999,0.00000006,0.00000301,-0.00 000114,0.00001106,-0.00000545,-0.00000112,-0.00001094,-0.00000538|||@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 10 minutes 36.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 11:45:15 2018.