Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/353837/Gau-26497.inp" -scrdir="/scratch/webmo-13362/353837/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26498. 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: EM64L-G09RevD.01 24-Apr-2013 30-Mar-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------------------------------------------- C7H13(+1) tertiary methylcyclohexyl cation Cs --------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 C 2 B14 1 A13 6 D12 0 H 15 B15 2 A14 1 D13 0 H 15 B16 2 A15 1 D14 0 H 15 B17 2 A16 1 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.45965 B2 1.45965 B3 1.60506 B4 1.52689 B5 1.60506 B6 1.094 B7 1.09549 B8 1.09673 B9 1.09733 B10 1.09549 B11 1.094 B12 1.09448 B13 1.09207 B14 1.46997 B15 1.10875 B16 1.09396 B17 1.09396 B18 1.09448 B19 1.09207 A1 117.40941 A2 103.29037 A3 110.48278 A4 103.29037 A5 105.4462 A6 109.05467 A7 110.18376 A8 109.02633 A9 109.05467 A10 105.4462 A11 112.15684 A12 113.61304 A13 120.99657 A14 104.77967 A15 113.43612 A16 113.43612 A17 112.15684 A18 113.61304 D1 68.31063 D2 -56.43636 D3 -68.31063 D4 178.55695 D5 -66.27546 D6 67.31639 D7 -175.89111 D8 66.27546 D9 -178.55695 D10 -46.26933 D11 -172.99565 D12 102.91283 D13 94.54593 D14 -150.1343 D15 -20.77384 D16 46.26933 D17 172.99565 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.459651 3 6 0 1.295790 0.000000 2.131595 4 6 0 1.889108 1.451479 1.788960 5 6 0 1.944157 1.663087 0.277804 6 6 0 0.577302 1.451479 -0.368981 7 1 0 0.617215 1.479976 -1.461876 8 1 0 -0.139511 2.214236 -0.045747 9 1 0 2.683898 0.989755 -0.171883 10 1 0 2.282751 2.686373 0.071973 11 1 0 1.272178 2.214236 2.276504 12 1 0 2.877688 1.479976 2.256637 13 1 0 1.984799 -0.732469 1.699564 14 1 0 1.226922 -0.122021 3.214634 15 6 0 -1.245304 0.192261 2.216668 16 1 0 -1.604737 -0.833604 2.435166 17 1 0 -1.094634 0.674740 3.186858 18 1 0 -2.037220 0.674740 1.636290 19 1 0 0.700713 -0.732469 -0.412777 20 1 0 -0.993160 -0.122021 -0.437435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459651 0.000000 3 C 2.494548 1.459651 0.000000 4 C 2.979244 2.404987 1.605059 0.000000 5 C 2.573476 2.818221 2.573476 1.526893 0.000000 6 C 1.605059 2.404987 2.979244 2.525380 1.526893 7 H 2.169876 3.332657 3.945102 3.490911 2.195630 8 H 2.219098 2.681143 3.421074 2.839585 2.179478 9 H 2.865740 3.293148 2.865740 2.165591 1.096728 10 H 3.526008 3.788562 3.526008 2.151270 1.097327 11 H 3.421074 2.681143 2.219098 1.095491 2.179478 12 H 3.945102 3.332657 2.169876 1.093995 2.195630 13 H 2.713753 2.129201 1.094483 2.187870 2.785990 14 H 3.442978 2.144806 1.092065 2.224172 3.510842 15 C 2.549777 1.469973 2.549777 3.404864 4.011880 16 H 3.033169 2.054679 3.033169 4.224469 4.845857 17 H 3.436504 2.153310 2.698701 3.385285 4.321305 18 H 2.698701 2.153310 3.436504 4.005332 4.321305 19 H 1.094483 2.129201 2.713753 3.321077 2.785990 20 H 1.092065 2.144806 3.442978 3.967393 3.510842 6 7 8 9 10 6 C 0.000000 7 H 1.093995 0.000000 8 H 1.095491 1.765558 0.000000 9 H 2.165591 2.485071 3.080082 0.000000 10 H 2.151270 2.565561 2.470653 1.760368 0.000000 11 H 2.839585 3.865696 2.717668 3.080082 2.470653 12 H 3.490911 4.351676 3.865696 2.485071 2.565561 13 H 3.321077 4.093886 4.030121 2.637633 3.798198 14 H 3.967393 4.980752 4.237372 3.850626 4.344902 15 C 3.404864 4.319591 3.229501 4.666883 4.823638 16 H 4.224469 5.047441 4.194180 5.339825 5.752172 17 H 4.005332 5.018920 3.705677 5.065341 5.015566 18 H 3.385285 4.158492 2.966579 5.065341 5.015566 19 H 2.187870 2.449998 3.086058 2.637633 3.798198 20 H 2.224172 2.491823 2.517982 3.850626 4.344902 11 12 13 14 15 11 H 0.000000 12 H 1.765558 0.000000 13 H 3.086058 2.449998 0.000000 14 H 2.517982 2.491823 1.800683 0.000000 15 C 3.229501 4.319591 3.399425 2.684513 0.000000 16 H 4.194180 5.047441 3.665530 3.021955 1.108753 17 H 2.966579 4.158492 3.697998 2.454633 1.093963 18 H 3.705677 5.018920 4.261558 3.712226 1.093963 19 H 4.030121 4.093886 2.472016 3.715865 3.399425 20 H 4.237372 4.980752 3.715865 4.273918 2.684513 16 17 18 19 20 16 H 0.000000 17 H 1.760781 0.000000 18 H 1.760781 1.814588 0.000000 19 H 3.665530 4.261558 3.697998 0.000000 20 H 3.021955 3.712226 2.454633 1.800683 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.319128 -0.621848 1.247274 2 6 0 0.366568 -0.945437 0.000000 3 6 0 -0.319128 -0.621848 -1.247274 4 6 0 -0.319128 0.983137 -1.262690 5 6 0 -0.981250 1.529589 0.000000 6 6 0 -0.319128 0.983137 1.262690 7 1 0 -0.851216 1.265747 2.175838 8 1 0 0.712179 1.339875 1.358834 9 1 0 -2.051514 1.290118 0.000000 10 1 0 -0.902884 2.624114 0.000000 11 1 0 0.712179 1.339875 -1.358834 12 1 0 -0.851216 1.265747 -2.175838 13 1 0 -1.367131 -0.937215 -1.236008 14 1 0 0.190792 -0.997412 -2.136959 15 6 0 1.766581 -1.393527 0.000000 16 1 0 1.709168 -2.500793 0.000000 17 1 0 2.311822 -1.117328 -0.907294 18 1 0 2.311822 -1.117328 0.907294 19 1 0 -1.367131 -0.937215 1.236008 20 1 0 0.190792 -0.997412 2.136959 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7682441 2.4865727 1.8394342 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 320.2255717104 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+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= 131 RedAO= T EigKep= 2.64D-03 NBF= 79 52 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 79 52 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") 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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -274.302337133 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0102 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.47895 -10.38788 -10.38787 -10.38419 -10.37855 Alpha occ. eigenvalues -- -10.37854 -10.35310 -1.05960 -0.96247 -0.93992 Alpha occ. eigenvalues -- -0.89130 -0.80897 -0.76936 -0.72995 -0.67208 Alpha occ. eigenvalues -- -0.66168 -0.63052 -0.62305 -0.59791 -0.59429 Alpha occ. eigenvalues -- -0.58312 -0.56498 -0.54663 -0.53762 -0.50870 Alpha occ. eigenvalues -- -0.50502 -0.50335 Alpha virt. eigenvalues -- -0.29130 -0.08782 -0.05879 -0.04676 -0.04170 Alpha virt. eigenvalues -- -0.03549 -0.02199 -0.01763 -0.01190 0.00004 Alpha virt. eigenvalues -- 0.00926 0.01625 0.02040 0.02909 0.04132 Alpha virt. eigenvalues -- 0.04758 0.05624 0.08756 0.10285 0.13461 Alpha virt. eigenvalues -- 0.14314 0.31285 0.32474 0.34655 0.34898 Alpha virt. eigenvalues -- 0.35424 0.37280 0.40341 0.40607 0.42602 Alpha virt. eigenvalues -- 0.45058 0.47610 0.49770 0.53783 0.55363 Alpha virt. eigenvalues -- 0.56619 0.57742 0.58410 0.60007 0.64975 Alpha virt. eigenvalues -- 0.66048 0.67467 0.67559 0.70154 0.71316 Alpha virt. eigenvalues -- 0.72585 0.75526 0.75778 0.77357 0.77647 Alpha virt. eigenvalues -- 0.79084 0.79911 0.80016 0.88153 0.96243 Alpha virt. eigenvalues -- 1.02808 1.02847 1.11357 1.13317 1.19745 Alpha virt. eigenvalues -- 1.22152 1.34603 1.38132 1.41249 1.49197 Alpha virt. eigenvalues -- 1.49748 1.54080 1.60861 1.61202 1.68109 Alpha virt. eigenvalues -- 1.72323 1.72892 1.76611 1.78697 1.80595 Alpha virt. eigenvalues -- 1.81880 1.87021 1.88912 1.93011 1.97656 Alpha virt. eigenvalues -- 1.98896 2.07775 2.09773 2.11610 2.12202 Alpha virt. eigenvalues -- 2.15775 2.19067 2.19648 2.22576 2.26430 Alpha virt. eigenvalues -- 2.30207 2.41462 2.43869 2.51804 2.54459 Alpha virt. eigenvalues -- 2.60282 2.62288 3.92139 3.99213 4.04545 Alpha virt. eigenvalues -- 4.15396 4.33978 4.36232 4.39690 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.47895 -10.38788 -10.38787 -10.38419 -10.37855 1 1 C 1S 0.00187 0.70227 0.70210 0.00112 0.00503 2 2S -0.00001 0.03639 0.03552 -0.00022 0.00055 3 2PX -0.00005 0.00005 0.00014 -0.00010 0.00000 4 2PY 0.00000 0.00014 0.00011 0.00003 -0.00002 5 2PZ 0.00014 -0.00045 -0.00026 0.00002 -0.00006 6 3S 0.00351 -0.01805 -0.01321 0.00131 -0.00406 7 3PX 0.00077 -0.00098 -0.00039 0.00013 0.00034 8 3PY -0.00092 -0.00135 -0.00083 0.00006 -0.00210 9 3PZ -0.00163 0.00276 0.00091 -0.00068 0.00051 10 4XX -0.00012 -0.00617 -0.00632 -0.00010 0.00008 11 4YY -0.00019 -0.00634 -0.00656 -0.00012 0.00029 12 4ZZ -0.00032 -0.00620 -0.00630 0.00003 0.00011 13 4XY 0.00008 0.00003 -0.00003 -0.00003 -0.00002 14 4XZ 0.00017 0.00009 0.00000 0.00000 -0.00002 15 4YZ -0.00008 0.00001 -0.00001 0.00002 0.00007 16 2 C 1S 0.99311 0.00000 -0.00294 -0.00187 0.00000 17 2S 0.04951 0.00000 -0.00031 -0.00028 0.00000 18 2PX 0.00006 0.00000 0.00013 -0.00031 0.00000 19 2PY 0.00046 0.00000 -0.00002 0.00002 0.00000 20 2PZ 0.00000 -0.00028 0.00000 0.00000 0.00019 21 3S -0.01908 0.00000 0.00603 0.00404 0.00000 22 3PX 0.00004 0.00000 -0.00202 0.00360 0.00000 23 3PY -0.00194 0.00000 0.00110 -0.00106 0.00000 24 3PZ 0.00000 0.00593 0.00000 0.00000 -0.00057 25 4XX -0.00861 0.00000 -0.00022 -0.00048 0.00000 26 4YY -0.00893 0.00000 -0.00014 -0.00017 0.00000 27 4ZZ -0.00866 0.00000 -0.00053 -0.00018 0.00000 28 4XY -0.00011 0.00000 0.00007 0.00013 0.00000 29 4XZ 0.00000 0.00021 0.00000 0.00000 0.00006 30 4YZ 0.00000 -0.00003 0.00000 0.00000 -0.00010 31 3 C 1S 0.00187 -0.70227 0.70210 0.00112 -0.00503 32 2S -0.00001 -0.03639 0.03552 -0.00022 -0.00055 33 2PX -0.00005 -0.00005 0.00014 -0.00010 0.00000 34 2PY 0.00000 -0.00014 0.00011 0.00003 0.00002 35 2PZ -0.00014 -0.00045 0.00026 -0.00002 -0.00006 36 3S 0.00351 0.01805 -0.01321 0.00131 0.00406 37 3PX 0.00077 0.00098 -0.00039 0.00013 -0.00034 38 3PY -0.00092 0.00135 -0.00083 0.00006 0.00210 39 3PZ 0.00163 0.00276 -0.00091 0.00068 0.00051 40 4XX -0.00012 0.00617 -0.00632 -0.00010 -0.00008 41 4YY -0.00019 0.00634 -0.00656 -0.00012 -0.00029 42 4ZZ -0.00032 0.00620 -0.00630 0.00003 -0.00011 43 4XY 0.00008 -0.00003 -0.00003 -0.00003 0.00002 44 4XZ -0.00017 0.00009 0.00000 0.00000 -0.00002 45 4YZ 0.00008 0.00001 0.00001 -0.00002 0.00007 46 4 C 1S -0.00016 -0.00479 0.00502 0.00012 0.70226 47 2S -0.00064 0.00017 0.00023 0.00010 0.03576 48 2PX -0.00014 0.00003 0.00005 0.00001 0.00008 49 2PY 0.00015 0.00011 0.00000 0.00001 -0.00031 50 2PZ -0.00008 0.00000 -0.00001 -0.00001 0.00024 51 3S 0.00301 -0.00500 0.00206 -0.00069 -0.01516 52 3PX 0.00079 -0.00031 0.00008 -0.00014 0.00005 53 3PY -0.00081 0.00223 -0.00144 0.00012 0.00116 54 3PZ 0.00175 -0.00040 -0.00067 -0.00012 -0.00170 55 4XX -0.00018 0.00017 -0.00010 0.00001 -0.00610 56 4YY -0.00007 0.00031 -0.00027 0.00002 -0.00630 57 4ZZ -0.00011 0.00020 -0.00017 0.00004 -0.00623 58 4XY -0.00004 -0.00002 -0.00002 0.00002 0.00003 59 4XZ 0.00001 0.00002 0.00002 -0.00001 0.00007 60 4YZ -0.00009 0.00008 0.00003 0.00002 0.00002 61 5 C 1S 0.00007 0.00000 -0.00023 0.00000 0.00000 62 2S 0.00030 0.00000 -0.00049 -0.00003 0.00000 63 2PX -0.00003 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00008 0.00000 0.00018 -0.00002 0.00000 65 2PZ 0.00000 -0.00019 0.00000 0.00000 0.00003 66 3S -0.00305 0.00000 0.00206 0.00035 0.00000 67 3PX -0.00133 0.00000 0.00023 0.00019 0.00000 68 3PY 0.00083 0.00000 -0.00108 -0.00004 0.00000 69 3PZ 0.00000 0.00015 0.00000 0.00000 -0.00308 70 4XX -0.00003 0.00000 -0.00016 0.00001 0.00000 71 4YY 0.00005 0.00000 -0.00006 0.00001 0.00000 72 4ZZ 0.00013 0.00000 -0.00015 -0.00001 0.00000 73 4XY 0.00009 0.00000 -0.00004 -0.00002 0.00000 74 4XZ 0.00000 0.00003 0.00000 0.00000 0.00015 75 4YZ 0.00000 0.00001 0.00000 0.00000 -0.00006 76 6 C 1S -0.00016 0.00479 0.00502 0.00012 -0.70226 77 2S -0.00064 -0.00017 0.00023 0.00010 -0.03576 78 2PX -0.00014 -0.00003 0.00005 0.00001 -0.00008 79 2PY 0.00015 -0.00011 0.00000 0.00001 0.00031 80 2PZ 0.00008 0.00000 0.00001 0.00001 0.00024 81 3S 0.00301 0.00500 0.00206 -0.00069 0.01516 82 3PX 0.00079 0.00031 0.00008 -0.00014 -0.00005 83 3PY -0.00081 -0.00223 -0.00144 0.00012 -0.00116 84 3PZ -0.00175 -0.00040 0.00067 0.00012 -0.00170 85 4XX -0.00018 -0.00017 -0.00010 0.00001 0.00610 86 4YY -0.00007 -0.00031 -0.00027 0.00002 0.00630 87 4ZZ -0.00011 -0.00020 -0.00017 0.00004 0.00623 88 4XY -0.00004 0.00002 -0.00002 0.00002 -0.00003 89 4XZ -0.00001 0.00002 -0.00002 0.00001 0.00007 90 4YZ 0.00009 0.00008 -0.00003 -0.00002 0.00002 91 7 H 1S 0.00002 -0.00014 -0.00011 0.00001 -0.00006 92 2S 0.00077 -0.00011 -0.00022 0.00005 -0.00139 93 8 H 1S -0.00029 -0.00028 -0.00006 0.00003 -0.00015 94 2S -0.00035 -0.00017 0.00002 0.00012 -0.00225 95 9 H 1S 0.00010 0.00000 -0.00012 0.00000 0.00000 96 2S -0.00029 0.00000 -0.00043 0.00002 0.00000 97 10 H 1S 0.00009 0.00000 -0.00005 -0.00002 0.00000 98 2S 0.00011 0.00000 0.00057 -0.00005 0.00000 99 11 H 1S -0.00029 0.00028 -0.00006 0.00003 0.00015 100 2S -0.00035 0.00017 0.00002 0.00012 0.00225 101 12 H 1S 0.00002 0.00014 -0.00011 0.00001 0.00006 102 2S 0.00077 0.00011 -0.00022 0.00005 0.00139 103 13 H 1S -0.00017 -0.00025 0.00001 -0.00001 -0.00026 104 2S 0.00005 -0.00215 0.00183 0.00000 -0.00003 105 14 H 1S -0.00007 -0.00011 0.00001 -0.00009 -0.00010 106 2S -0.00005 -0.00147 0.00184 0.00013 0.00017 107 15 C 1S 0.00157 0.00000 -0.00173 0.99287 0.00000 108 2S -0.00025 0.00000 -0.00042 0.05046 0.00000 109 2PX 0.00024 0.00000 0.00012 -0.00041 0.00000 110 2PY -0.00018 0.00000 -0.00004 -0.00009 0.00000 111 2PZ 0.00000 -0.00009 0.00000 0.00000 0.00001 112 3S 0.00449 0.00000 0.00128 -0.01836 0.00000 113 3PX -0.00166 0.00000 -0.00067 0.00192 0.00000 114 3PY 0.00170 0.00000 0.00005 0.00000 0.00000 115 3PZ 0.00000 -0.00078 0.00000 0.00000 0.00017 116 4XX -0.00057 0.00000 -0.00002 -0.00922 0.00000 117 4YY -0.00014 0.00000 -0.00016 -0.00926 0.00000 118 4ZZ -0.00013 0.00000 -0.00004 -0.00920 0.00000 119 4XY 0.00006 0.00000 -0.00006 0.00002 0.00000 120 4XZ 0.00000 0.00011 0.00000 0.00000 -0.00003 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 122 16 H 1S -0.00012 0.00000 -0.00002 0.00006 0.00000 123 2S 0.00071 0.00000 -0.00025 0.00292 0.00000 124 17 H 1S -0.00018 0.00003 -0.00007 0.00000 0.00004 125 2S -0.00027 -0.00032 0.00010 0.00251 -0.00005 126 18 H 1S -0.00018 -0.00003 -0.00007 0.00000 -0.00004 127 2S -0.00027 0.00032 0.00010 0.00251 0.00005 128 19 H 1S -0.00017 0.00025 0.00001 -0.00001 0.00026 129 2S 0.00005 0.00215 0.00183 0.00000 0.00003 130 20 H 1S -0.00007 0.00011 0.00001 -0.00009 0.00010 131 2S -0.00005 0.00147 0.00184 0.00013 -0.00017 6 7 8 9 10 O O O O O Eigenvalues -- -10.37854 -10.35310 -1.05960 -0.96247 -0.93992 1 1 C 1S -0.00512 0.00005 -0.09198 -0.00829 -0.11731 2 2S -0.00024 -0.00033 0.17159 0.01491 0.22452 3 2PX -0.00008 0.00010 0.02786 -0.03159 0.01343 4 2PY 0.00003 -0.00017 0.00572 0.05349 0.02813 5 2PZ 0.00005 0.00005 -0.06143 0.01890 0.00071 6 3S 0.00183 0.00148 0.12525 0.01327 0.20551 7 3PX -0.00013 -0.00035 0.00334 -0.00882 0.00473 8 3PY 0.00129 0.00050 0.00447 0.00993 0.00596 9 3PZ 0.00068 -0.00085 -0.00795 0.00132 0.00073 10 4XX 0.00000 -0.00013 -0.00109 -0.00214 0.00010 11 4YY -0.00022 -0.00009 -0.00205 0.00606 0.00132 12 4ZZ -0.00004 -0.00006 0.00396 -0.00362 -0.00382 13 4XY -0.00004 0.00001 -0.00058 0.00145 0.00035 14 4XZ 0.00003 0.00001 -0.00402 0.00352 0.00110 15 4YZ 0.00002 -0.00004 0.00011 -0.00291 -0.00185 16 2 C 1S -0.00010 0.00004 -0.14066 0.07592 0.00000 17 2S -0.00083 0.00024 0.28075 -0.15724 0.00000 18 2PX -0.00001 0.00006 -0.01539 -0.08791 0.00000 19 2PY -0.00007 0.00002 0.02543 0.04879 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.15835 21 3S 0.00405 -0.00228 0.18775 -0.11456 0.00000 22 3PX 0.00003 0.00050 -0.00793 -0.01491 0.00000 23 3PY 0.00094 -0.00079 0.01167 0.01013 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.02377 25 4XX -0.00025 0.00001 -0.00241 -0.00476 0.00000 26 4YY -0.00007 0.00005 -0.01064 0.00796 0.00000 27 4ZZ -0.00023 0.00011 0.00070 0.00519 0.00000 28 4XY -0.00010 0.00004 -0.00666 0.00317 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01021 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00709 31 3 C 1S -0.00512 0.00005 -0.09198 -0.00829 0.11731 32 2S -0.00024 -0.00033 0.17159 0.01491 -0.22452 33 2PX -0.00008 0.00010 0.02786 -0.03159 -0.01343 34 2PY 0.00003 -0.00017 0.00572 0.05349 -0.02813 35 2PZ -0.00005 -0.00005 0.06143 -0.01890 0.00071 36 3S 0.00183 0.00148 0.12525 0.01327 -0.20551 37 3PX -0.00013 -0.00035 0.00334 -0.00882 -0.00473 38 3PY 0.00129 0.00050 0.00447 0.00993 -0.00596 39 3PZ -0.00068 0.00085 0.00795 -0.00132 0.00073 40 4XX 0.00000 -0.00013 -0.00109 -0.00214 -0.00010 41 4YY -0.00022 -0.00009 -0.00205 0.00606 -0.00132 42 4ZZ -0.00004 -0.00006 0.00396 -0.00362 0.00382 43 4XY -0.00004 0.00001 -0.00058 0.00145 -0.00035 44 4XZ -0.00003 -0.00001 0.00402 -0.00352 0.00110 45 4YZ -0.00002 0.00004 -0.00011 0.00291 -0.00185 46 4 C 1S 0.70215 -0.00446 -0.05457 -0.08687 0.09143 47 2S 0.03528 -0.00051 0.10152 0.16443 -0.17385 48 2PX 0.00006 0.00002 0.00038 -0.02033 -0.00313 49 2PY -0.00040 0.00003 -0.03046 0.01459 0.04684 50 2PZ 0.00002 -0.00007 0.02281 0.04022 0.01399 51 3S -0.01336 0.00516 0.07220 0.14318 -0.15347 52 3PX 0.00027 -0.00073 0.00050 0.00026 -0.00356 53 3PY 0.00084 0.00100 -0.00396 -0.00068 0.01152 54 3PZ -0.00082 0.00233 0.00465 0.01042 0.00038 55 4XX -0.00625 -0.00014 -0.00179 -0.00104 0.00137 56 4YY -0.00641 -0.00020 0.00315 -0.00370 -0.00439 57 4ZZ -0.00627 -0.00027 0.00021 0.00368 0.00384 58 4XY 0.00000 0.00009 -0.00070 -0.00017 -0.00013 59 4XZ 0.00007 0.00013 -0.00025 -0.00229 -0.00175 60 4YZ -0.00002 -0.00010 -0.00129 0.00168 0.00152 61 5 C 1S 0.00593 0.99305 -0.04417 -0.11318 0.00000 62 2S -0.00016 0.05045 0.08205 0.21425 0.00000 63 2PX -0.00005 0.00019 0.01790 0.02823 0.00000 64 2PY 0.00005 -0.00026 -0.02450 -0.02516 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.07049 66 3S 0.00701 -0.02078 0.05402 0.16843 0.00000 67 3PX 0.00127 -0.00150 0.00283 0.00137 0.00000 68 3PY -0.00162 0.00161 -0.00395 -0.00570 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.01224 70 4XX -0.00029 -0.00888 -0.00056 -0.00119 0.00000 71 4YY -0.00028 -0.00883 0.00029 -0.00085 0.00000 72 4ZZ -0.00057 -0.00895 0.00112 0.00105 0.00000 73 4XY 0.00007 0.00011 -0.00184 -0.00112 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00587 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00595 76 6 C 1S 0.70215 -0.00446 -0.05457 -0.08687 -0.09143 77 2S 0.03528 -0.00051 0.10152 0.16443 0.17385 78 2PX 0.00006 0.00002 0.00038 -0.02033 0.00313 79 2PY -0.00040 0.00003 -0.03046 0.01459 -0.04684 80 2PZ -0.00002 0.00007 -0.02281 -0.04022 0.01399 81 3S -0.01336 0.00516 0.07220 0.14318 0.15347 82 3PX 0.00027 -0.00073 0.00050 0.00026 0.00356 83 3PY 0.00084 0.00100 -0.00396 -0.00068 -0.01152 84 3PZ 0.00082 -0.00233 -0.00465 -0.01042 0.00038 85 4XX -0.00625 -0.00014 -0.00179 -0.00104 -0.00137 86 4YY -0.00641 -0.00020 0.00315 -0.00370 0.00439 87 4ZZ -0.00627 -0.00027 0.00021 0.00368 -0.00384 88 4XY 0.00000 0.00009 -0.00070 -0.00017 0.00013 89 4XZ -0.00007 -0.00013 0.00025 0.00229 -0.00175 90 4YZ 0.00002 0.00010 0.00129 -0.00168 0.00152 91 7 H 1S 0.00000 -0.00012 0.02102 0.04518 0.05522 92 2S 0.00189 0.00005 0.00005 0.00671 0.00954 93 8 H 1S 0.00003 -0.00024 0.02645 0.04493 0.05183 94 2S 0.00189 -0.00008 0.00068 0.00323 0.00612 95 9 H 1S -0.00033 0.00013 0.01990 0.05888 0.00000 96 2S -0.00001 0.00283 0.00186 0.00596 0.00000 97 10 H 1S -0.00019 0.00008 0.01630 0.05844 0.00000 98 2S 0.00001 0.00249 0.00023 0.00807 0.00000 99 11 H 1S 0.00003 -0.00024 0.02645 0.04493 -0.05183 100 2S 0.00189 -0.00008 0.00068 0.00323 -0.00612 101 12 H 1S 0.00000 -0.00012 0.02102 0.04518 -0.05522 102 2S 0.00189 0.00005 0.00005 0.00671 -0.00954 103 13 H 1S -0.00005 -0.00013 0.04197 0.01072 -0.06592 104 2S 0.00005 -0.00033 0.00163 0.00206 -0.00844 105 14 H 1S -0.00011 -0.00001 0.03832 -0.00136 -0.07242 106 2S -0.00016 0.00052 0.00116 -0.00076 -0.01007 107 15 C 1S -0.00009 -0.00001 -0.06826 0.11077 0.00000 108 2S 0.00019 -0.00006 0.12739 -0.21121 0.00000 109 2PX 0.00005 -0.00004 -0.05692 0.04952 0.00000 110 2PY -0.00001 0.00003 0.01656 -0.00301 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.02528 112 3S -0.00147 0.00032 0.10114 -0.18975 0.00000 113 3PX 0.00046 -0.00001 -0.01142 0.00955 0.00000 114 3PY -0.00051 0.00013 -0.00313 0.00428 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.01058 116 4XX 0.00005 0.00000 0.00618 -0.00247 0.00000 117 4YY 0.00004 0.00002 -0.00124 0.00107 0.00000 118 4ZZ 0.00003 0.00000 -0.00200 0.00102 0.00000 119 4XY 0.00006 -0.00004 -0.00274 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00222 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00163 122 16 H 1S 0.00000 -0.00001 0.03275 -0.06757 0.00000 123 2S 0.00007 -0.00004 -0.00222 -0.00641 0.00000 124 17 H 1S 0.00009 -0.00001 0.03018 -0.05928 -0.00799 125 2S 0.00007 -0.00009 0.00265 -0.00642 -0.00270 126 18 H 1S 0.00009 -0.00001 0.03018 -0.05928 0.00799 127 2S 0.00007 -0.00009 0.00265 -0.00642 0.00270 128 19 H 1S -0.00005 -0.00013 0.04197 0.01072 0.06592 129 2S 0.00005 -0.00033 0.00163 0.00206 0.00844 130 20 H 1S -0.00011 -0.00001 0.03832 -0.00136 0.07242 131 2S -0.00016 0.00052 0.00116 -0.00076 0.01007 11 12 13 14 15 O O O O O Eigenvalues -- -0.89130 -0.80897 -0.76936 -0.72995 -0.67208 1 1 C 1S 0.07436 -0.07685 0.02634 0.05406 0.01161 2 2S -0.14504 0.15508 -0.05251 -0.10604 -0.02198 3 2PX 0.00943 0.02720 0.01793 0.13009 -0.09126 4 2PY 0.02594 -0.09738 -0.07530 0.06408 0.09971 5 2PZ 0.03702 -0.01184 -0.12958 -0.10129 -0.17074 6 3S -0.14229 0.16756 -0.05864 -0.15974 -0.04422 7 3PX 0.00884 0.01254 -0.00338 0.04597 -0.05348 8 3PY 0.00640 -0.03289 -0.01789 0.01902 0.04330 9 3PZ 0.01118 -0.00022 -0.04333 -0.01004 -0.07462 10 4XX 0.00067 0.00442 -0.00076 -0.00653 -0.00314 11 4YY 0.00641 -0.01175 -0.00676 0.00438 0.00136 12 4ZZ -0.00344 0.00162 0.00681 0.00468 -0.00078 13 4XY -0.00187 -0.00087 -0.00203 -0.00047 0.00516 14 4XZ -0.00094 0.00067 -0.00638 -0.00996 -0.00403 15 4YZ -0.00017 -0.00145 0.00266 0.00186 -0.00135 16 2 C 1S 0.02959 0.00000 -0.08324 -0.08026 0.02307 17 2S -0.06326 0.00000 0.18413 0.17328 -0.05585 18 2PX 0.18012 0.00000 -0.05818 0.06487 -0.18649 19 2PY -0.05755 0.00000 -0.00899 0.06755 0.14573 20 2PZ 0.00000 0.18419 0.00000 0.00000 0.00000 21 3S -0.04910 0.00000 0.17832 0.23287 -0.04786 22 3PX 0.03240 0.00000 -0.01485 0.01161 -0.06653 23 3PY -0.01135 0.00000 -0.00667 0.04444 0.06668 24 3PZ 0.00000 0.03359 0.00000 0.00000 0.00000 25 4XX 0.01039 0.00000 -0.00436 -0.00935 0.00386 26 4YY 0.00390 0.00000 -0.00694 -0.00230 0.00605 27 4ZZ -0.01024 0.00000 -0.00474 -0.00727 -0.00600 28 4XY -0.00263 0.00000 -0.00068 -0.00081 -0.00405 29 4XZ 0.00000 -0.00827 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00066 0.00000 0.00000 0.00000 31 3 C 1S 0.07436 0.07685 0.02634 0.05406 0.01161 32 2S -0.14504 -0.15508 -0.05251 -0.10604 -0.02198 33 2PX 0.00943 -0.02720 0.01793 0.13009 -0.09126 34 2PY 0.02594 0.09738 -0.07530 0.06408 0.09971 35 2PZ -0.03702 -0.01184 0.12958 0.10129 0.17074 36 3S -0.14229 -0.16756 -0.05864 -0.15974 -0.04422 37 3PX 0.00884 -0.01254 -0.00338 0.04597 -0.05348 38 3PY 0.00640 0.03289 -0.01789 0.01902 0.04330 39 3PZ -0.01118 -0.00022 0.04333 0.01004 0.07462 40 4XX 0.00067 -0.00442 -0.00076 -0.00653 -0.00314 41 4YY 0.00641 0.01175 -0.00676 0.00438 0.00136 42 4ZZ -0.00344 -0.00162 0.00681 0.00468 -0.00078 43 4XY -0.00187 0.00087 -0.00203 -0.00047 0.00516 44 4XZ 0.00094 0.00067 0.00638 0.00996 0.00403 45 4YZ 0.00017 -0.00145 -0.00266 -0.00186 0.00135 46 4 C 1S -0.03601 -0.10816 0.06694 -0.03867 -0.00469 47 2S 0.06990 0.21664 -0.13355 0.07638 0.00913 48 2PX -0.01634 -0.00490 -0.05878 0.10669 -0.00585 49 2PY 0.06402 0.06640 0.04846 0.02825 -0.07342 50 2PZ 0.03418 -0.02737 0.11943 0.00208 0.09732 51 3S 0.06668 0.22076 -0.15689 0.11049 0.01311 52 3PX -0.00473 0.00553 -0.01785 0.04492 0.00730 53 3PY 0.01153 0.01613 0.02146 0.00467 -0.02720 54 3PZ 0.01053 -0.01098 0.03444 0.01961 0.04666 55 4XX 0.00158 0.00368 -0.00176 0.00340 -0.00377 56 4YY -0.00770 -0.01044 -0.00011 -0.00569 0.00022 57 4ZZ 0.00462 0.00021 0.00539 -0.00183 -0.00023 58 4XY -0.00095 0.00129 -0.00386 0.00042 0.00251 59 4XZ -0.00264 0.00236 -0.00767 0.00340 -0.00163 60 4YZ 0.00353 -0.00135 0.00331 -0.00429 -0.00608 61 5 C 1S -0.09406 0.00000 -0.10737 0.04722 0.02233 62 2S 0.18237 0.00000 0.21340 -0.09241 -0.04496 63 2PX 0.01180 0.00000 -0.05895 0.10865 0.05021 64 2PY 0.01043 0.00000 0.04350 -0.01440 -0.14587 65 2PZ 0.00000 -0.13900 0.00000 0.00000 0.00000 66 3S 0.15595 0.00000 0.23403 -0.13037 -0.06603 67 3PX -0.00047 0.00000 -0.02101 0.02715 0.00842 68 3PY 0.00678 0.00000 0.00458 0.00725 -0.06795 69 3PZ 0.00000 -0.03857 0.00000 0.00000 0.00000 70 4XX -0.00008 0.00000 0.00105 -0.00086 -0.00061 71 4YY -0.00090 0.00000 0.00355 -0.00212 -0.00265 72 4ZZ -0.00110 0.00000 -0.01252 0.00564 0.00071 73 4XY 0.00102 0.00000 0.00412 -0.00502 -0.00527 74 4XZ 0.00000 -0.00938 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00609 0.00000 0.00000 0.00000 76 6 C 1S -0.03601 0.10816 0.06694 -0.03867 -0.00469 77 2S 0.06990 -0.21664 -0.13355 0.07638 0.00913 78 2PX -0.01634 0.00490 -0.05878 0.10669 -0.00585 79 2PY 0.06402 -0.06640 0.04846 0.02825 -0.07342 80 2PZ -0.03418 -0.02737 -0.11943 -0.00208 -0.09732 81 3S 0.06668 -0.22076 -0.15689 0.11049 0.01311 82 3PX -0.00473 -0.00553 -0.01785 0.04492 0.00730 83 3PY 0.01153 -0.01613 0.02146 0.00467 -0.02720 84 3PZ -0.01053 -0.01098 -0.03444 -0.01961 -0.04666 85 4XX 0.00158 -0.00368 -0.00176 0.00340 -0.00377 86 4YY -0.00770 0.01044 -0.00011 -0.00569 0.00022 87 4ZZ 0.00462 -0.00021 0.00539 -0.00183 -0.00023 88 4XY -0.00095 -0.00129 -0.00386 0.00042 0.00251 89 4XZ 0.00264 0.00236 0.00767 -0.00340 0.00163 90 4YZ -0.00353 -0.00135 -0.00331 0.00429 0.00608 91 7 H 1S 0.02208 -0.09650 -0.07775 0.00968 -0.04617 92 2S 0.00499 -0.02897 -0.02825 0.00713 -0.02226 93 8 H 1S 0.02521 -0.08682 -0.07463 0.08505 -0.01686 94 2S 0.00909 -0.02202 -0.03089 0.03632 -0.01607 95 9 H 1S 0.05464 0.00000 0.10156 -0.08811 -0.02785 96 2S 0.00878 0.00000 0.03153 -0.04451 -0.01853 97 10 H 1S 0.06428 0.00000 0.09836 -0.04056 -0.09230 98 2S 0.01149 0.00000 0.03562 -0.01739 -0.04204 99 11 H 1S 0.02521 0.08682 -0.07463 0.08505 -0.01686 100 2S 0.00909 0.02202 -0.03089 0.03632 -0.01607 101 12 H 1S 0.02208 0.09650 -0.07775 0.00968 -0.04617 102 2S 0.00499 0.02897 -0.02825 0.00713 -0.02226 103 13 H 1S -0.05581 -0.05840 -0.01872 -0.11930 0.02132 104 2S -0.00897 -0.01594 -0.00860 -0.05942 0.00703 105 14 H 1S -0.03910 -0.07291 -0.05503 -0.06925 -0.12413 106 2S -0.00599 -0.02032 -0.02060 -0.03862 -0.06019 107 15 C 1S -0.13492 0.00000 0.03939 0.04031 -0.03178 108 2S 0.26118 0.00000 -0.07766 -0.07781 0.06212 109 2PX 0.00605 0.00000 -0.08857 -0.12886 0.22256 110 2PY -0.01587 0.00000 0.02002 0.08725 -0.01942 111 2PZ 0.00000 0.04705 0.00000 0.00000 0.00000 112 3S 0.26318 0.00000 -0.09469 -0.11426 0.10470 113 3PX 0.00068 0.00000 -0.02138 -0.03519 0.08402 114 3PY -0.00438 0.00000 0.00193 0.03033 -0.00383 115 3PZ 0.00000 0.02767 0.00000 0.00000 0.00000 116 4XX -0.00465 0.00000 0.00796 0.00940 -0.00955 117 4YY 0.00108 0.00000 -0.00209 -0.00373 0.00368 118 4ZZ 0.00200 0.00000 -0.00518 -0.00551 0.00987 119 4XY 0.00327 0.00000 -0.00349 -0.00755 0.00411 120 4XZ 0.00000 -0.00258 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00206 0.00000 0.00000 0.00000 122 16 H 1S 0.09653 0.00000 -0.03899 -0.07663 0.03555 123 2S 0.02039 0.00000 -0.01695 -0.03513 0.01798 124 17 H 1S 0.08958 -0.01659 -0.05106 -0.05547 0.08551 125 2S 0.01659 -0.00172 -0.02366 -0.02367 0.04093 126 18 H 1S 0.08958 0.01659 -0.05106 -0.05547 0.08551 127 2S 0.01659 0.00172 -0.02366 -0.02367 0.04093 128 19 H 1S -0.05581 0.05840 -0.01872 -0.11930 0.02132 129 2S -0.00897 0.01594 -0.00860 -0.05942 0.00703 130 20 H 1S -0.03910 0.07291 -0.05503 -0.06925 -0.12413 131 2S -0.00599 0.02032 -0.02060 -0.03862 -0.06019 16 17 18 19 20 O O O O O Eigenvalues -- -0.66168 -0.63052 -0.62305 -0.59791 -0.59429 1 1 C 1S 0.02612 -0.02570 -0.01615 0.00522 0.00679 2 2S -0.05242 0.05115 0.03310 -0.01122 -0.01590 3 2PX 0.22271 0.11380 0.00312 -0.11613 -0.04863 4 2PY -0.00647 0.04525 -0.11467 -0.02019 -0.06643 5 2PZ -0.08582 0.10751 0.00244 -0.16056 -0.09538 6 3S -0.08097 0.08511 0.04715 -0.00853 -0.01642 7 3PX 0.10885 0.06768 0.00098 -0.05684 -0.02001 8 3PY 0.00163 0.01671 -0.05928 -0.00769 -0.02292 9 3PZ -0.02604 0.04437 -0.00210 -0.07509 -0.03646 10 4XX -0.00694 -0.00160 0.00008 0.00568 0.00165 11 4YY 0.00023 -0.00305 -0.00462 -0.00082 -0.00489 12 4ZZ 0.00423 0.00076 0.00327 -0.00595 0.00289 13 4XY -0.00426 -0.00018 0.00467 -0.00166 0.00308 14 4XZ -0.00605 0.00365 0.00425 -0.00786 -0.00395 15 4YZ 0.00154 -0.01100 -0.00063 0.00363 0.00870 16 2 C 1S 0.00000 0.03106 0.02502 0.00000 -0.02604 17 2S 0.00000 -0.06935 -0.05865 0.00000 0.06387 18 2PX 0.00000 0.08637 -0.16961 0.00000 -0.11321 19 2PY 0.00000 0.16045 -0.02627 0.00000 0.05876 20 2PZ 0.23824 0.00000 0.00000 0.12125 0.00000 21 3S 0.00000 -0.10233 -0.07784 0.00000 0.06983 22 3PX 0.00000 0.04628 -0.05885 0.00000 -0.04399 23 3PY 0.00000 0.08823 -0.01891 0.00000 0.02112 24 3PZ 0.07523 0.00000 0.00000 0.03337 0.00000 25 4XX 0.00000 -0.00150 -0.00380 0.00000 0.00729 26 4YY 0.00000 -0.00029 0.00169 0.00000 -0.01206 27 4ZZ 0.00000 0.00977 0.00737 0.00000 -0.00002 28 4XY 0.00000 0.00745 0.00267 0.00000 0.01011 29 4XZ 0.00868 0.00000 0.00000 -0.00091 0.00000 30 4YZ 0.00360 0.00000 0.00000 -0.00244 0.00000 31 3 C 1S -0.02612 -0.02570 -0.01615 -0.00522 0.00679 32 2S 0.05242 0.05115 0.03310 0.01122 -0.01590 33 2PX -0.22271 0.11380 0.00312 0.11613 -0.04863 34 2PY 0.00647 0.04525 -0.11467 0.02019 -0.06643 35 2PZ -0.08582 -0.10751 -0.00244 -0.16056 0.09538 36 3S 0.08097 0.08511 0.04715 0.00853 -0.01642 37 3PX -0.10885 0.06768 0.00098 0.05684 -0.02001 38 3PY -0.00163 0.01671 -0.05928 0.00769 -0.02292 39 3PZ -0.02604 -0.04437 0.00210 -0.07509 0.03646 40 4XX 0.00694 -0.00160 0.00008 -0.00568 0.00165 41 4YY -0.00023 -0.00305 -0.00462 0.00082 -0.00489 42 4ZZ -0.00423 0.00076 0.00327 0.00595 0.00289 43 4XY 0.00426 -0.00018 0.00467 0.00166 0.00308 44 4XZ -0.00605 -0.00365 -0.00425 -0.00786 0.00395 45 4YZ 0.00154 0.01100 0.00063 0.00363 -0.00870 46 4 C 1S 0.01099 0.03086 0.01089 0.00569 0.00124 47 2S -0.02175 -0.06328 -0.02524 -0.01482 -0.00112 48 2PX -0.11278 0.04312 0.16347 0.19057 -0.01255 49 2PY -0.04380 -0.07788 0.10176 -0.03846 0.09783 50 2PZ -0.02026 0.10726 0.09964 -0.07669 -0.17194 51 3S -0.02962 -0.09309 -0.02184 -0.00762 -0.01193 52 3PX -0.04907 0.01942 0.07983 0.09797 -0.01685 53 3PY -0.01660 -0.03398 0.03711 -0.02054 0.05170 54 3PZ -0.01353 0.04974 0.04859 -0.03281 -0.08225 55 4XX -0.00568 -0.00186 0.00348 0.00581 0.00457 56 4YY 0.00333 0.00624 0.00090 0.00097 -0.00070 57 4ZZ 0.00252 -0.00245 -0.00275 -0.00412 0.00009 58 4XY 0.00224 -0.00353 0.00387 0.00266 -0.00073 59 4XZ 0.00162 -0.00558 -0.00239 -0.00010 0.00720 60 4YZ 0.00200 0.00445 0.00656 0.00161 -0.00277 61 5 C 1S 0.00000 -0.03134 -0.01073 0.00000 0.01510 62 2S 0.00000 0.06335 0.02400 0.00000 -0.03289 63 2PX 0.00000 -0.01419 0.21300 0.00000 -0.06453 64 2PY 0.00000 -0.00070 0.16132 0.00000 0.20595 65 2PZ -0.00814 0.00000 0.00000 0.18520 0.00000 66 3S 0.00000 0.08809 0.02240 0.00000 -0.03245 67 3PX 0.00000 -0.00891 0.09455 0.00000 -0.01792 68 3PY 0.00000 -0.00060 0.08425 0.00000 0.09742 69 3PZ -0.00492 0.00000 0.00000 0.06438 0.00000 70 4XX 0.00000 0.00282 -0.00558 0.00000 -0.00266 71 4YY 0.00000 0.00267 0.00714 0.00000 0.00650 72 4ZZ 0.00000 -0.00961 -0.00386 0.00000 0.00227 73 4XY 0.00000 -0.00101 -0.00310 0.00000 0.00604 74 4XZ 0.00383 0.00000 0.00000 0.00118 0.00000 75 4YZ 0.00239 0.00000 0.00000 -0.00653 0.00000 76 6 C 1S -0.01099 0.03086 0.01089 -0.00569 0.00124 77 2S 0.02175 -0.06328 -0.02524 0.01482 -0.00112 78 2PX 0.11278 0.04312 0.16347 -0.19057 -0.01255 79 2PY 0.04380 -0.07788 0.10176 0.03846 0.09783 80 2PZ -0.02026 -0.10726 -0.09964 -0.07669 0.17194 81 3S 0.02962 -0.09309 -0.02184 0.00762 -0.01193 82 3PX 0.04907 0.01942 0.07983 -0.09797 -0.01685 83 3PY 0.01660 -0.03398 0.03711 0.02054 0.05170 84 3PZ -0.01353 -0.04974 -0.04859 -0.03281 0.08225 85 4XX 0.00568 -0.00186 0.00348 -0.00581 0.00457 86 4YY -0.00333 0.00624 0.00090 -0.00097 -0.00070 87 4ZZ -0.00252 -0.00245 -0.00275 0.00412 0.00009 88 4XY -0.00224 -0.00353 0.00387 -0.00266 -0.00073 89 4XZ 0.00162 0.00558 0.00239 -0.00010 -0.00720 90 4YZ 0.00200 -0.00445 -0.00656 0.00161 0.00277 91 7 H 1S -0.02313 -0.10209 -0.08796 0.02896 0.10278 92 2S -0.01221 -0.05579 -0.04956 0.01683 0.06552 93 8 H 1S 0.07391 -0.02310 0.09118 -0.09574 0.02274 94 2S 0.04235 -0.00375 0.06159 -0.05809 0.02736 95 9 H 1S 0.00000 0.03466 -0.12593 0.00000 -0.00235 96 2S 0.00000 0.01141 -0.07999 0.00000 0.00822 97 10 H 1S 0.00000 0.02761 0.10955 0.00000 0.10532 98 2S 0.00000 0.01201 0.06208 0.00000 0.06981 99 11 H 1S -0.07391 -0.02310 0.09118 0.09574 0.02274 100 2S -0.04235 -0.00375 0.06159 0.05809 0.02736 101 12 H 1S 0.02313 -0.10209 -0.08796 -0.02896 0.10278 102 2S 0.01221 -0.05579 -0.04956 -0.01683 0.06552 103 13 H 1S 0.13953 -0.04691 0.02995 -0.06593 0.03411 104 2S 0.06691 -0.03022 0.01263 -0.04262 0.03111 105 14 H 1S 0.00375 0.09839 0.04304 0.11319 -0.05571 106 2S 0.00058 0.05553 0.02705 0.07339 -0.03972 107 15 C 1S 0.00000 -0.00276 0.00030 0.00000 -0.00615 108 2S 0.00000 0.00598 -0.00531 0.00000 0.01271 109 2PX 0.00000 0.12773 0.13025 0.00000 0.16762 110 2PY 0.00000 0.25697 -0.12311 0.00000 0.24152 111 2PZ 0.22701 0.00000 0.00000 0.24805 0.00000 112 3S 0.00000 0.00132 0.00797 0.00000 0.02175 113 3PX 0.00000 0.05271 0.04202 0.00000 0.08501 114 3PY 0.00000 0.11984 -0.04904 0.00000 0.12999 115 3PZ 0.11329 0.00000 0.00000 0.13258 0.00000 116 4XX 0.00000 -0.00184 -0.00632 0.00000 0.00125 117 4YY 0.00000 -0.01264 0.00599 0.00000 -0.01464 118 4ZZ 0.00000 0.01389 0.00332 0.00000 0.01439 119 4XY 0.00000 -0.00517 0.00591 0.00000 -0.00118 120 4XZ 0.00241 0.00000 0.00000 0.00871 0.00000 121 4YZ 0.00789 0.00000 0.00000 0.00618 0.00000 122 16 H 1S 0.00000 -0.16001 0.07401 0.00000 -0.15693 123 2S 0.00000 -0.10407 0.05606 0.00000 -0.10968 124 17 H 1S -0.10375 0.08341 0.02195 -0.12211 0.09803 125 2S -0.05669 0.06133 0.02015 -0.07002 0.06446 126 18 H 1S 0.10375 0.08341 0.02195 0.12211 0.09803 127 2S 0.05669 0.06133 0.02015 0.07002 0.06446 128 19 H 1S -0.13953 -0.04691 0.02995 0.06593 0.03411 129 2S -0.06691 -0.03022 0.01263 0.04262 0.03111 130 20 H 1S -0.00375 0.09839 0.04304 -0.11319 -0.05571 131 2S -0.00058 0.05553 0.02705 -0.07339 -0.03972 21 22 23 24 25 O O O O O Eigenvalues -- -0.58312 -0.56498 -0.54663 -0.53762 -0.50870 1 1 C 1S 0.01845 0.00946 -0.00251 -0.00316 -0.01658 2 2S -0.04113 -0.02469 0.00371 0.01255 0.03592 3 2PX -0.01214 -0.21167 -0.16033 0.13593 -0.03127 4 2PY -0.07476 -0.05061 0.17647 0.22339 0.17377 5 2PZ 0.23582 0.04760 -0.00423 0.01288 -0.00224 6 3S -0.07672 -0.03057 0.01047 -0.00515 0.06670 7 3PX -0.00774 -0.09304 -0.06880 0.06346 -0.02617 8 3PY -0.03019 -0.02871 0.09358 0.12221 0.10707 9 3PZ 0.10888 0.01381 -0.01192 0.01841 0.02199 10 4XX 0.00203 0.01447 0.00306 -0.01101 -0.00044 11 4YY -0.00209 -0.00011 0.00573 0.00816 0.00304 12 4ZZ 0.00572 -0.01156 -0.00886 0.00149 -0.00456 13 4XY -0.00375 0.00339 0.01009 -0.00736 0.00021 14 4XZ 0.01042 0.00050 -0.00016 -0.00122 -0.00387 15 4YZ -0.00174 -0.00039 0.00053 -0.00053 -0.00273 16 2 C 1S 0.00000 0.00434 0.00000 0.00000 0.00341 17 2S 0.00000 -0.01139 0.00000 0.00000 -0.01076 18 2PX 0.00000 0.26166 0.00000 0.00000 0.09470 19 2PY 0.00000 -0.11356 0.00000 0.00000 0.10197 20 2PZ -0.20525 0.00000 -0.16712 0.01234 0.00000 21 3S 0.00000 -0.02012 0.00000 0.00000 0.02138 22 3PX 0.00000 0.06974 0.00000 0.00000 0.02362 23 3PY 0.00000 -0.03365 0.00000 0.00000 0.07356 24 3PZ -0.03646 0.00000 -0.06522 0.02248 0.00000 25 4XX 0.00000 0.01832 0.00000 0.00000 0.00083 26 4YY 0.00000 -0.00435 0.00000 0.00000 0.00514 27 4ZZ 0.00000 -0.01410 0.00000 0.00000 -0.00454 28 4XY 0.00000 0.00366 0.00000 0.00000 -0.00850 29 4XZ 0.01765 0.00000 0.00677 0.00519 0.00000 30 4YZ -0.01381 0.00000 0.00638 0.01282 0.00000 31 3 C 1S -0.01845 0.00946 0.00251 0.00316 -0.01658 32 2S 0.04113 -0.02469 -0.00371 -0.01255 0.03592 33 2PX 0.01214 -0.21167 0.16033 -0.13593 -0.03127 34 2PY 0.07476 -0.05061 -0.17647 -0.22339 0.17377 35 2PZ 0.23582 -0.04760 -0.00423 0.01288 0.00224 36 3S 0.07672 -0.03057 -0.01047 0.00515 0.06670 37 3PX 0.00774 -0.09304 0.06880 -0.06346 -0.02617 38 3PY 0.03019 -0.02871 -0.09358 -0.12221 0.10707 39 3PZ 0.10888 -0.01381 -0.01192 0.01841 -0.02199 40 4XX -0.00203 0.01447 -0.00306 0.01101 -0.00044 41 4YY 0.00209 -0.00011 -0.00573 -0.00816 0.00304 42 4ZZ -0.00572 -0.01156 0.00886 -0.00149 -0.00456 43 4XY 0.00375 0.00339 -0.01009 0.00736 0.00021 44 4XZ 0.01042 -0.00050 -0.00016 -0.00122 0.00387 45 4YZ -0.00174 0.00039 0.00053 -0.00053 0.00273 46 4 C 1S -0.01109 -0.00790 0.00332 0.00043 0.00585 47 2S 0.02037 0.01876 -0.00421 -0.00447 -0.00825 48 2PX 0.06469 -0.00913 -0.16117 0.16810 -0.10899 49 2PY -0.06405 0.04864 0.17159 0.22114 -0.13114 50 2PZ 0.14372 0.10190 0.01276 0.06195 -0.01428 51 3S 0.04510 0.01693 -0.01710 0.00782 -0.02583 52 3PX 0.03240 -0.01091 -0.07701 0.08308 -0.05099 53 3PY -0.02145 0.01493 0.07999 0.10243 -0.03702 54 3PZ 0.08125 0.04436 -0.00762 0.02924 -0.00031 55 4XX 0.00034 -0.00109 -0.00241 0.01348 -0.01528 56 4YY 0.00436 -0.00394 -0.00597 -0.00869 0.01457 57 4ZZ -0.00806 0.00303 0.00875 -0.00411 0.00097 58 4XY 0.00079 0.00744 -0.00833 0.00863 -0.00531 59 4XZ -0.00547 -0.00109 0.00131 -0.00532 0.00673 60 4YZ -0.00298 0.00346 0.00087 0.00156 0.00391 61 5 C 1S 0.00000 0.00241 0.00000 0.00000 0.00229 62 2S 0.00000 -0.00024 0.00000 0.00000 -0.00285 63 2PX 0.00000 0.18453 0.00000 0.00000 0.18827 64 2PY 0.00000 -0.08811 0.00000 0.00000 0.28264 65 2PZ -0.04918 0.00000 -0.19772 -0.05752 0.00000 66 3S 0.00000 -0.02422 0.00000 0.00000 -0.01662 67 3PX 0.00000 0.09446 0.00000 0.00000 0.08802 68 3PY 0.00000 -0.03601 0.00000 0.00000 0.14450 69 3PZ -0.00032 0.00000 -0.09804 -0.02343 0.00000 70 4XX 0.00000 -0.00522 0.00000 0.00000 -0.02280 71 4YY 0.00000 -0.00295 0.00000 0.00000 0.02468 72 4ZZ 0.00000 0.00559 0.00000 0.00000 -0.00137 73 4XY 0.00000 -0.00456 0.00000 0.00000 -0.00399 74 4XZ -0.00445 0.00000 -0.00227 -0.00955 0.00000 75 4YZ 0.00484 0.00000 -0.00034 -0.00669 0.00000 76 6 C 1S 0.01109 -0.00790 -0.00332 -0.00043 0.00585 77 2S -0.02037 0.01876 0.00421 0.00447 -0.00825 78 2PX -0.06469 -0.00913 0.16117 -0.16810 -0.10899 79 2PY 0.06405 0.04864 -0.17159 -0.22114 -0.13114 80 2PZ 0.14372 -0.10190 0.01276 0.06195 0.01428 81 3S -0.04510 0.01693 0.01710 -0.00782 -0.02583 82 3PX -0.03240 -0.01091 0.07701 -0.08308 -0.05099 83 3PY 0.02145 0.01493 -0.07999 -0.10243 -0.03702 84 3PZ 0.08125 -0.04436 -0.00762 0.02924 0.00031 85 4XX -0.00034 -0.00109 0.00241 -0.01348 -0.01528 86 4YY -0.00436 -0.00394 0.00597 0.00869 0.01457 87 4ZZ 0.00806 0.00303 -0.00875 0.00411 0.00097 88 4XY -0.00079 0.00744 0.00833 -0.00863 -0.00531 89 4XZ -0.00547 0.00109 0.00131 -0.00532 -0.00673 90 4YZ -0.00298 -0.00346 0.00087 0.00156 -0.00391 91 7 H 1S 0.09438 -0.03240 -0.07170 0.05235 0.01618 92 2S 0.06402 -0.02633 -0.05369 0.04037 0.01363 93 8 H 1S -0.02535 0.01098 0.06846 -0.15130 -0.11739 94 2S -0.00904 0.01890 0.05712 -0.12303 -0.11892 95 9 H 1S 0.00000 -0.09757 0.00000 0.00000 -0.18074 96 2S 0.00000 -0.05788 0.00000 0.00000 -0.16579 97 10 H 1S 0.00000 -0.04866 0.00000 0.00000 0.20849 98 2S 0.00000 -0.03658 0.00000 0.00000 0.17800 99 11 H 1S 0.02535 0.01098 -0.06846 0.15130 -0.11739 100 2S 0.00904 0.01890 -0.05712 0.12303 -0.11892 101 12 H 1S -0.09438 -0.03240 0.07170 -0.05235 0.01618 102 2S -0.06402 -0.02633 0.05369 -0.04037 0.01363 103 13 H 1S -0.00205 0.14067 -0.07168 0.12937 -0.00058 104 2S -0.00839 0.12022 -0.06017 0.10243 -0.02295 105 14 H 1S -0.12433 -0.04190 0.08637 -0.00204 -0.03796 106 2S -0.10763 -0.03298 0.06076 0.00152 -0.04368 107 15 C 1S 0.00000 -0.01604 0.00000 0.00000 -0.00790 108 2S 0.00000 0.03718 0.00000 0.00000 0.01845 109 2PX 0.00000 -0.18310 0.00000 0.00000 -0.07314 110 2PY 0.00000 0.22167 0.00000 0.00000 -0.04230 111 2PZ 0.24270 0.00000 0.20025 -0.01626 0.00000 112 3S 0.00000 0.06444 0.00000 0.00000 0.04145 113 3PX 0.00000 -0.07938 0.00000 0.00000 -0.03473 114 3PY 0.00000 0.12158 0.00000 0.00000 -0.03612 115 3PZ 0.12570 0.00000 0.08662 -0.01625 0.00000 116 4XX 0.00000 0.00964 0.00000 0.00000 -0.00140 117 4YY 0.00000 -0.01331 0.00000 0.00000 0.00589 118 4ZZ 0.00000 -0.00275 0.00000 0.00000 -0.00531 119 4XY 0.00000 -0.00462 0.00000 0.00000 -0.00341 120 4XZ 0.01552 0.00000 0.01541 -0.00092 0.00000 121 4YZ 0.00426 0.00000 0.00451 0.00032 0.00000 122 16 H 1S 0.00000 -0.13314 0.00000 0.00000 0.04443 123 2S 0.00000 -0.10361 0.00000 0.00000 0.02635 124 17 H 1S -0.13405 -0.00883 -0.11601 0.00899 -0.03065 125 2S -0.09742 -0.01792 -0.10121 0.00530 -0.03680 126 18 H 1S 0.13405 -0.00883 0.11601 -0.00899 -0.03065 127 2S 0.09742 -0.01792 0.10121 -0.00530 -0.03680 128 19 H 1S 0.00205 0.14067 0.07168 -0.12937 -0.00058 129 2S 0.00839 0.12022 0.06017 -0.10243 -0.02295 130 20 H 1S 0.12433 -0.04190 -0.08637 0.00204 -0.03796 131 2S 0.10763 -0.03298 -0.06076 -0.00152 -0.04368 26 27 28 29 30 O O V V V Eigenvalues -- -0.50502 -0.50335 -0.29130 -0.08782 -0.05879 1 1 C 1S 0.00510 0.00088 0.00080 -0.05900 0.03515 2 2S -0.01151 0.00396 -0.00065 0.10279 -0.02341 3 2PX 0.11678 -0.02807 -0.00184 -0.01144 0.19178 4 2PY -0.11202 -0.06213 -0.09507 -0.05825 -0.02932 5 2PZ 0.01262 -0.16149 -0.00870 0.07440 0.05120 6 3S -0.00988 -0.02143 -0.04169 0.78139 -0.72589 7 3PX 0.04781 -0.03111 -0.00099 -0.11700 0.52070 8 3PY -0.06902 -0.03494 -0.03697 -0.13826 -0.21319 9 3PZ 0.00933 -0.06079 0.02741 0.28240 0.25542 10 4XX -0.00790 0.00347 0.01340 -0.00391 0.00756 11 4YY -0.00106 -0.00306 -0.01971 -0.00029 0.01048 12 4ZZ 0.00859 -0.00234 0.00600 -0.00461 -0.01245 13 4XY -0.01093 0.00154 0.00834 0.00482 0.00986 14 4XZ 0.00224 -0.00923 -0.00639 -0.00592 -0.00893 15 4YZ -0.00056 0.01296 -0.01779 0.00092 0.00584 16 2 C 1S -0.01353 0.00000 0.00078 -0.00866 -0.01753 17 2S 0.03533 0.00000 -0.00121 0.05268 -0.02006 18 2PX -0.12616 0.00000 0.15108 0.04162 0.08655 19 2PY -0.04433 0.00000 0.53778 0.02678 -0.04339 20 2PZ 0.00000 0.20109 0.00000 0.00000 0.00000 21 3S 0.03813 0.00000 0.03669 0.19016 0.54493 22 3PX -0.05357 0.00000 0.12343 0.08269 0.00001 23 3PY -0.03246 0.00000 0.49189 0.11518 -0.11005 24 3PZ 0.00000 0.09945 0.00000 0.00000 0.00000 25 4XX -0.00741 0.00000 0.00090 0.00599 -0.02697 26 4YY -0.00585 0.00000 -0.00127 -0.00808 0.00661 27 4ZZ 0.01067 0.00000 0.00217 0.01330 0.01184 28 4XY 0.00417 0.00000 0.00130 -0.00157 0.01844 29 4XZ 0.00000 -0.01031 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.00090 0.00000 0.00000 0.00000 31 3 C 1S 0.00510 -0.00088 0.00080 -0.05900 0.03515 32 2S -0.01151 -0.00396 -0.00065 0.10279 -0.02341 33 2PX 0.11678 0.02807 -0.00184 -0.01144 0.19178 34 2PY -0.11202 0.06213 -0.09507 -0.05825 -0.02932 35 2PZ -0.01262 -0.16149 0.00870 -0.07440 -0.05120 36 3S -0.00988 0.02143 -0.04169 0.78139 -0.72589 37 3PX 0.04781 0.03111 -0.00099 -0.11700 0.52070 38 3PY -0.06902 0.03494 -0.03697 -0.13826 -0.21319 39 3PZ -0.00933 -0.06079 -0.02741 -0.28240 -0.25542 40 4XX -0.00790 -0.00347 0.01340 -0.00391 0.00756 41 4YY -0.00106 0.00306 -0.01971 -0.00029 0.01048 42 4ZZ 0.00859 0.00234 0.00600 -0.00461 -0.01245 43 4XY -0.01093 -0.00154 0.00834 0.00482 0.00986 44 4XZ -0.00224 -0.00923 0.00639 0.00592 0.00893 45 4YZ 0.00056 0.01296 0.01779 -0.00092 -0.00584 46 4 C 1S -0.01759 -0.01559 0.02726 -0.03309 -0.02736 47 2S 0.03958 0.03807 -0.06081 0.05972 0.00638 48 2PX -0.21703 -0.01666 -0.03658 0.06311 0.10690 49 2PY 0.10423 -0.02914 0.18449 0.07370 -0.07523 50 2PZ 0.05335 0.29524 -0.00790 -0.03485 0.02475 51 3S 0.06502 0.04557 -0.14059 0.49328 0.56682 52 3PX -0.10390 -0.01125 -0.02564 0.18166 0.19124 53 3PY 0.05018 -0.01164 0.14870 0.23487 -0.29156 54 3PZ 0.01358 0.14754 0.05487 -0.07686 0.22335 55 4XX -0.01277 -0.00120 0.00256 -0.00094 -0.00567 56 4YY -0.00746 0.00432 -0.00554 0.00274 -0.00545 57 4ZZ 0.01654 -0.00914 0.00664 -0.00441 0.00449 58 4XY -0.00556 -0.00215 -0.00394 -0.00075 -0.01218 59 4XZ 0.00401 -0.01312 0.00543 -0.00212 0.00927 60 4YZ 0.00024 0.01102 -0.00696 0.00421 0.00628 61 5 C 1S -0.01158 0.00000 0.00595 -0.02520 0.00980 62 2S 0.03047 0.00000 -0.00370 0.04753 0.02219 63 2PX 0.25357 0.00000 0.00369 -0.05730 0.12102 64 2PY -0.15719 0.00000 -0.03105 0.03990 0.06254 65 2PZ 0.00000 -0.28890 0.00000 0.00000 0.00000 66 3S 0.03523 0.00000 -0.10755 0.29950 -0.40182 67 3PX 0.12031 0.00000 -0.01742 -0.20783 0.15707 68 3PY -0.07410 0.00000 -0.01299 0.10803 0.33047 69 3PZ 0.00000 -0.12153 0.00000 0.00000 0.00000 70 4XX -0.01573 0.00000 0.00272 0.00608 0.01129 71 4YY -0.00879 0.00000 -0.00887 -0.01437 -0.00243 72 4ZZ 0.01844 0.00000 0.00560 0.00399 -0.00510 73 4XY -0.00637 0.00000 0.00296 -0.00139 -0.00470 74 4XZ 0.00000 -0.01105 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.01069 0.00000 0.00000 0.00000 76 6 C 1S -0.01759 0.01559 0.02726 -0.03309 -0.02736 77 2S 0.03958 -0.03807 -0.06081 0.05972 0.00638 78 2PX -0.21703 0.01666 -0.03658 0.06311 0.10690 79 2PY 0.10423 0.02914 0.18449 0.07370 -0.07523 80 2PZ -0.05335 0.29524 0.00790 0.03485 -0.02475 81 3S 0.06502 -0.04557 -0.14059 0.49328 0.56682 82 3PX -0.10390 0.01125 -0.02564 0.18166 0.19124 83 3PY 0.05018 0.01164 0.14870 0.23487 -0.29156 84 3PZ -0.01358 0.14754 -0.05487 0.07686 -0.22335 85 4XX -0.01277 0.00120 0.00256 -0.00094 -0.00567 86 4YY -0.00746 -0.00432 -0.00554 0.00274 -0.00545 87 4ZZ 0.01654 0.00914 0.00664 -0.00441 0.00449 88 4XY -0.00556 0.00215 -0.00394 -0.00075 -0.01218 89 4XZ -0.00401 -0.01312 -0.00543 0.00212 -0.00927 90 4YZ -0.00024 0.01102 0.00696 -0.00421 -0.00628 91 7 H 1S 0.08773 0.16004 0.05438 -0.02611 0.03821 92 2S 0.06936 0.14309 0.12337 -0.30588 0.28711 93 8 H 1S -0.11381 0.01555 -0.00630 0.00636 -0.06168 94 2S -0.12356 0.01375 0.02349 -0.47709 -0.48658 95 9 H 1S -0.14555 0.00000 0.01126 0.03374 0.03138 96 2S -0.14522 0.00000 0.04015 -0.20823 0.51726 97 10 H 1S -0.08677 0.00000 -0.04816 -0.05513 -0.00276 98 2S -0.07981 0.00000 -0.05903 -0.37549 -0.22315 99 11 H 1S -0.11381 -0.01555 -0.00630 0.00636 -0.06168 100 2S -0.12356 -0.01375 0.02349 -0.47709 -0.48658 101 12 H 1S 0.08773 -0.16004 0.05438 -0.02611 0.03821 102 2S 0.06936 -0.14309 0.12337 -0.30588 0.28711 103 13 H 1S -0.07802 -0.03340 0.07095 0.00042 0.05388 104 2S -0.09194 -0.02208 0.13325 -0.42014 0.90100 105 14 H 1S 0.07252 0.09893 0.03654 -0.03127 -0.06227 106 2S 0.06768 0.09569 0.05171 -0.62477 -0.43532 107 15 C 1S 0.00894 0.00000 0.00067 -0.07383 0.03327 108 2S -0.02265 0.00000 -0.00483 0.12518 -0.06023 109 2PX 0.11011 0.00000 -0.02045 0.11363 0.13949 110 2PY 0.03258 0.00000 -0.08171 -0.01638 -0.00340 111 2PZ 0.00000 -0.03735 0.00000 0.00000 0.00000 112 3S -0.02661 0.00000 0.01606 1.05819 -0.34380 113 3PX 0.04778 0.00000 -0.00258 0.41976 0.33758 114 3PY 0.00018 0.00000 -0.04516 -0.19180 0.06299 115 3PZ 0.00000 -0.02277 0.00000 0.00000 0.00000 116 4XX 0.00074 0.00000 -0.01690 0.00207 0.00786 117 4YY -0.00602 0.00000 0.02432 -0.00337 -0.00109 118 4ZZ 0.00675 0.00000 -0.00811 -0.00884 -0.00132 119 4XY 0.00293 0.00000 -0.01978 -0.00442 -0.00337 120 4XZ 0.00000 -0.00688 0.00000 0.00000 0.00000 121 4YZ 0.00000 -0.00025 0.00000 0.00000 0.00000 122 16 H 1S -0.04054 0.00000 0.13149 -0.01370 -0.00124 123 2S -0.04135 0.00000 0.20543 -0.53813 0.22290 124 17 H 1S 0.03900 0.03115 -0.06037 -0.02275 0.00213 125 2S 0.04080 0.03429 -0.10026 -0.62126 -0.07120 126 18 H 1S 0.03900 -0.03115 -0.06037 -0.02275 0.00213 127 2S 0.04080 -0.03429 -0.10026 -0.62126 -0.07120 128 19 H 1S -0.07802 0.03340 0.07095 0.00042 0.05388 129 2S -0.09194 0.02208 0.13325 -0.42014 0.90100 130 20 H 1S 0.07252 -0.09893 0.03654 -0.03127 -0.06227 131 2S 0.06768 -0.09569 0.05171 -0.62477 -0.43532 31 32 33 34 35 V V V V V Eigenvalues -- -0.04676 -0.04170 -0.03549 -0.02199 -0.01763 1 1 C 1S -0.01276 0.01572 -0.00585 0.03149 0.05606 2 2S 0.03628 -0.01371 0.02035 -0.05069 -0.07316 3 2PX -0.05593 0.03507 -0.05030 0.09410 -0.13999 4 2PY -0.08157 0.08809 -0.04382 0.13839 -0.02902 5 2PZ 0.05911 -0.13385 0.08848 0.15111 -0.05427 6 3S 0.09735 -0.48257 0.02555 -0.53426 -0.94539 7 3PX -0.11074 0.07876 -0.25854 0.23882 -0.49421 8 3PY -0.40969 0.43548 -0.03582 0.42089 -0.17906 9 3PZ 0.21997 -0.24079 0.53016 0.52025 -0.04195 10 4XX 0.00234 0.00879 -0.00956 0.01731 -0.01245 11 4YY 0.00486 -0.01092 0.00218 -0.01214 0.00335 12 4ZZ -0.01008 0.00255 0.00498 -0.00113 0.01679 13 4XY 0.00548 0.00422 -0.00345 0.00125 0.01066 14 4XZ -0.00866 0.00174 -0.00575 -0.01071 0.00481 15 4YZ 0.00445 -0.00285 -0.00084 0.00353 -0.00294 16 2 C 1S -0.01136 0.00000 -0.03698 0.00000 -0.00368 17 2S -0.04368 0.00000 0.02333 0.00000 -0.03490 18 2PX 0.03295 0.00000 -0.06542 0.00000 -0.10683 19 2PY 0.02800 0.00000 -0.07462 0.00000 0.06336 20 2PZ 0.00000 -0.00394 0.00000 0.17235 0.00000 21 3S 0.47441 0.00000 1.05005 0.00000 0.33103 22 3PX 0.14329 0.00000 -0.23854 0.00000 -0.46213 23 3PY -0.03386 0.00000 -0.00805 0.00000 0.20094 24 3PZ 0.00000 0.19961 0.00000 0.56101 0.00000 25 4XX -0.01149 0.00000 -0.00303 0.00000 0.01958 26 4YY 0.00375 0.00000 0.00702 0.00000 0.00708 27 4ZZ -0.00259 0.00000 -0.00549 0.00000 -0.02949 28 4XY 0.02356 0.00000 0.00428 0.00000 -0.00110 29 4XZ 0.00000 -0.01027 0.00000 0.03798 0.00000 30 4YZ 0.00000 0.02329 0.00000 0.00420 0.00000 31 3 C 1S -0.01276 -0.01572 -0.00585 -0.03149 0.05606 32 2S 0.03628 0.01371 0.02035 0.05069 -0.07316 33 2PX -0.05593 -0.03507 -0.05030 -0.09410 -0.13999 34 2PY -0.08157 -0.08809 -0.04382 -0.13839 -0.02902 35 2PZ -0.05911 -0.13385 -0.08848 0.15111 0.05427 36 3S 0.09735 0.48257 0.02555 0.53426 -0.94539 37 3PX -0.11074 -0.07876 -0.25854 -0.23882 -0.49421 38 3PY -0.40969 -0.43548 -0.03582 -0.42089 -0.17906 39 3PZ -0.21997 -0.24079 -0.53016 0.52025 0.04195 40 4XX 0.00234 -0.00879 -0.00956 -0.01731 -0.01245 41 4YY 0.00486 0.01092 0.00218 0.01214 0.00335 42 4ZZ -0.01008 -0.00255 0.00498 0.00113 0.01679 43 4XY 0.00548 -0.00422 -0.00345 -0.00125 0.01066 44 4XZ 0.00866 0.00174 0.00575 -0.01071 -0.00481 45 4YZ -0.00445 -0.00285 0.00084 0.00353 0.00294 46 4 C 1S -0.02041 -0.07626 0.05104 -0.05166 -0.01178 47 2S 0.00281 0.09070 -0.08922 0.07554 -0.00495 48 2PX -0.07921 0.04721 -0.01563 -0.04836 0.17746 49 2PY -0.05408 -0.00562 -0.09781 -0.03643 -0.06626 50 2PZ -0.02466 -0.05492 0.10295 -0.01407 -0.00316 51 3S 0.43471 1.28474 -0.69722 0.81486 0.34922 52 3PX -0.11801 0.06950 -0.08107 -0.06787 0.68261 53 3PY -0.30217 0.08233 -0.17543 -0.04557 -0.31216 54 3PZ 0.11920 -0.03887 0.54673 -0.10784 -0.03213 55 4XX -0.00002 -0.00952 0.00001 -0.00649 -0.00682 56 4YY -0.00168 -0.00440 -0.00123 -0.00409 -0.01065 57 4ZZ -0.00280 -0.00031 0.01110 0.00416 0.01510 58 4XY -0.00560 0.00366 0.00504 0.00383 -0.00117 59 4XZ 0.00054 0.00190 0.01107 0.00202 0.00012 60 4YZ 0.00360 0.00456 0.00226 -0.00837 -0.00407 61 5 C 1S -0.03193 0.00000 0.04773 0.00000 -0.04908 62 2S 0.07266 0.00000 -0.04681 0.00000 0.04789 63 2PX -0.10305 0.00000 0.07650 0.00000 -0.01383 64 2PY 0.02533 0.00000 -0.08977 0.00000 0.02834 65 2PZ 0.00000 0.05215 0.00000 0.09060 0.00000 66 3S 0.33015 0.00000 -1.01389 0.00000 0.96653 67 3PX -0.36080 0.00000 0.16329 0.00000 -0.22209 68 3PY 0.31282 0.00000 -0.04593 0.00000 0.07527 69 3PZ 0.00000 0.43236 0.00000 0.36821 0.00000 70 4XX -0.00318 0.00000 0.01407 0.00000 0.00566 71 4YY -0.00476 0.00000 0.00412 0.00000 0.00522 72 4ZZ 0.00318 0.00000 -0.01238 0.00000 -0.01961 73 4XY -0.00125 0.00000 -0.00130 0.00000 -0.01190 74 4XZ 0.00000 -0.00802 0.00000 -0.00637 0.00000 75 4YZ 0.00000 0.00005 0.00000 0.01066 0.00000 76 6 C 1S -0.02041 0.07626 0.05104 0.05166 -0.01178 77 2S 0.00281 -0.09070 -0.08922 -0.07554 -0.00495 78 2PX -0.07921 -0.04721 -0.01563 0.04836 0.17746 79 2PY -0.05408 0.00562 -0.09781 0.03643 -0.06626 80 2PZ 0.02466 -0.05492 -0.10295 -0.01407 0.00316 81 3S 0.43471 -1.28474 -0.69722 -0.81486 0.34922 82 3PX -0.11801 -0.06950 -0.08107 0.06787 0.68261 83 3PY -0.30217 -0.08233 -0.17543 0.04557 -0.31216 84 3PZ -0.11920 -0.03887 -0.54673 -0.10784 0.03213 85 4XX -0.00002 0.00952 0.00001 0.00649 -0.00682 86 4YY -0.00168 0.00440 -0.00123 0.00409 -0.01065 87 4ZZ -0.00280 0.00031 0.01110 -0.00416 0.01510 88 4XY -0.00560 -0.00366 0.00504 -0.00383 -0.00117 89 4XZ -0.00054 0.00190 -0.01107 0.00202 -0.00012 90 4YZ -0.00360 0.00456 -0.00226 -0.00837 0.00407 91 7 H 1S 0.00196 0.00875 0.05044 -0.02451 0.04345 92 2S -0.13604 0.49514 0.80072 0.34665 0.40568 93 8 H 1S -0.00217 0.02220 0.00263 0.01782 -0.03433 94 2S 0.21225 0.62756 0.49690 0.16346 -0.73459 95 9 H 1S -0.02030 0.00000 0.04109 0.00000 0.01268 96 2S -0.56853 0.00000 0.54551 0.00000 -0.38624 97 10 H 1S -0.01332 0.00000 0.01305 0.00000 0.02409 98 2S -0.35273 0.00000 0.50964 0.00000 -0.31301 99 11 H 1S -0.00217 -0.02220 0.00263 -0.01782 -0.03433 100 2S 0.21225 -0.62756 0.49690 -0.16346 -0.73459 101 12 H 1S 0.00196 -0.00875 0.05044 0.02451 0.04345 102 2S -0.13604 -0.49514 0.80072 -0.34665 0.40568 103 13 H 1S 0.00406 -0.03686 -0.05488 -0.07180 -0.02799 104 2S -0.32153 -0.41388 -0.39029 -0.76383 -0.28103 105 14 H 1S -0.06159 -0.02143 -0.00209 0.04373 0.04766 106 2S -0.40456 -0.56257 -0.29796 0.36307 0.72918 107 15 C 1S 0.08546 0.00000 -0.03259 0.00000 -0.04119 108 2S -0.12726 0.00000 0.03935 0.00000 0.06565 109 2PX 0.03709 0.00000 0.13082 0.00000 -0.01290 110 2PY 0.20892 0.00000 0.02615 0.00000 0.16290 111 2PZ 0.00000 -0.24506 0.00000 0.22605 0.00000 112 3S -1.40787 0.00000 0.54196 0.00000 0.63038 113 3PX 0.15116 0.00000 0.40883 0.00000 -0.13721 114 3PY 0.73972 0.00000 0.23721 0.00000 0.34135 115 3PZ 0.00000 -0.77311 0.00000 0.52886 0.00000 116 4XX -0.00116 0.00000 0.00180 0.00000 -0.00798 117 4YY 0.01934 0.00000 0.00310 0.00000 0.00548 118 4ZZ -0.00795 0.00000 -0.01615 0.00000 -0.00363 119 4XY -0.00116 0.00000 0.00318 0.00000 0.00378 120 4XZ 0.00000 0.00555 0.00000 -0.02517 0.00000 121 4YZ 0.00000 0.01001 0.00000 0.00159 0.00000 122 16 H 1S 0.11160 0.00000 0.02788 0.00000 0.01913 123 2S 1.49071 0.00000 0.09051 0.00000 0.29988 124 17 H 1S -0.02454 -0.03353 -0.03988 0.08423 -0.01500 125 2S 0.17492 -0.80702 -0.52095 0.74639 -0.33321 126 18 H 1S -0.02454 0.03353 -0.03988 -0.08423 -0.01500 127 2S 0.17492 0.80702 -0.52095 -0.74639 -0.33321 128 19 H 1S 0.00406 0.03686 -0.05488 0.07180 -0.02799 129 2S -0.32153 0.41388 -0.39029 0.76383 -0.28103 130 20 H 1S -0.06159 0.02143 -0.00209 -0.04373 0.04766 131 2S -0.40456 0.56257 -0.29796 -0.36307 0.72918 36 37 38 39 40 V V V V V Eigenvalues -- -0.01190 0.00004 0.00926 0.01625 0.02040 1 1 C 1S -0.10082 0.01489 -0.01552 0.03850 -0.00343 2 2S 0.12568 -0.04947 0.01756 -0.02956 -0.00688 3 2PX 0.02525 0.13053 -0.00178 0.06383 -0.09759 4 2PY 0.08970 -0.08846 0.15415 0.12036 -0.04231 5 2PZ 0.11392 -0.04577 0.01222 0.05192 0.05610 6 3S 1.66827 -0.10047 0.23750 -0.85665 0.07383 7 3PX 0.16103 0.42807 0.00642 0.15927 -0.15946 8 3PY 0.43173 -0.19739 0.46618 0.39266 -0.09047 9 3PZ 0.22371 -0.30501 -0.12212 0.35463 0.01800 10 4XX -0.00150 -0.00369 -0.00789 0.00068 -0.00109 11 4YY -0.01948 0.01044 -0.00764 -0.00820 -0.00032 12 4ZZ 0.00259 -0.00483 0.01419 0.01459 -0.00242 13 4XY 0.00569 -0.00448 -0.00683 -0.00129 -0.01663 14 4XZ 0.00090 0.01293 0.00852 -0.00164 -0.00049 15 4YZ 0.00343 -0.00425 0.00504 0.01381 0.00881 16 2 C 1S 0.00000 0.05724 0.00488 -0.06730 0.00000 17 2S 0.00000 -0.10531 0.01973 0.10823 0.00000 18 2PX 0.00000 0.01381 -0.12289 -0.10648 0.00000 19 2PY 0.00000 0.01768 -0.03759 -0.02846 0.00000 20 2PZ -0.01564 0.00000 0.00000 0.00000 0.07902 21 3S 0.00000 -1.15697 -0.28084 1.14533 0.00000 22 3PX 0.00000 -0.15878 -0.22451 -0.53955 0.00000 23 3PY 0.00000 -0.05777 -0.28091 0.03553 0.00000 24 3PZ -0.29906 0.00000 0.00000 0.00000 0.18709 25 4XX 0.00000 0.00426 0.01827 -0.00188 0.00000 26 4YY 0.00000 -0.00656 -0.00641 -0.00693 0.00000 27 4ZZ 0.00000 0.00214 -0.01114 -0.00511 0.00000 28 4XY 0.00000 0.01299 0.00049 0.00551 0.00000 29 4XZ -0.00753 0.00000 0.00000 0.00000 0.00759 30 4YZ 0.01748 0.00000 0.00000 0.00000 -0.02089 31 3 C 1S 0.10082 0.01489 -0.01552 0.03850 0.00343 32 2S -0.12568 -0.04947 0.01756 -0.02956 0.00688 33 2PX -0.02525 0.13053 -0.00178 0.06383 0.09759 34 2PY -0.08970 -0.08846 0.15415 0.12036 0.04231 35 2PZ 0.11392 0.04577 -0.01222 -0.05192 0.05610 36 3S -1.66827 -0.10047 0.23750 -0.85665 -0.07383 37 3PX -0.16103 0.42807 0.00642 0.15927 0.15946 38 3PY -0.43173 -0.19739 0.46618 0.39266 0.09047 39 3PZ 0.22371 0.30501 0.12212 -0.35463 0.01800 40 4XX 0.00150 -0.00369 -0.00789 0.00068 0.00109 41 4YY 0.01948 0.01044 -0.00764 -0.00820 0.00032 42 4ZZ -0.00259 -0.00483 0.01419 0.01459 0.00242 43 4XY -0.00569 -0.00448 -0.00683 -0.00129 0.01663 44 4XZ 0.00090 -0.01293 -0.00852 0.00164 -0.00049 45 4YZ 0.00343 0.00425 -0.00504 -0.01381 0.00881 46 4 C 1S -0.05111 -0.02420 -0.01260 0.05528 -0.02715 47 2S 0.05470 0.03771 0.02927 -0.04249 0.04293 48 2PX -0.01548 -0.06194 0.00126 -0.09366 0.23073 49 2PY -0.18193 -0.09281 0.15232 0.01502 0.07956 50 2PZ 0.09846 -0.04941 -0.02906 -0.06858 0.13319 51 3S 0.74778 0.28028 0.08770 -1.03973 0.36728 52 3PX -0.04995 -0.13411 -0.14124 -0.23756 0.74626 53 3PY -0.65453 -0.03828 0.45554 -0.17486 0.22202 54 3PZ 0.20484 -0.23152 -0.17497 -0.48265 0.43427 55 4XX 0.00601 0.00492 -0.00676 0.00382 -0.01106 56 4YY -0.01697 -0.00789 0.01292 0.00425 0.00410 57 4ZZ 0.00118 -0.00349 -0.01140 0.00346 0.00257 58 4XY 0.00419 0.00068 0.00798 -0.00050 -0.01036 59 4XZ 0.00181 -0.01091 0.00095 -0.00790 0.00778 60 4YZ -0.00454 -0.01136 0.00799 0.01459 -0.00618 61 5 C 1S 0.00000 0.02270 0.05812 -0.11126 0.00000 62 2S 0.00000 -0.04063 -0.08167 0.11318 0.00000 63 2PX 0.00000 -0.08846 0.17864 0.02412 0.00000 64 2PY 0.00000 -0.19125 0.08462 0.07589 0.00000 65 2PZ 0.08107 0.00000 0.00000 0.00000 0.07521 66 3S 0.00000 -0.30659 -0.92374 1.98904 0.00000 67 3PX 0.00000 -0.22302 0.64726 0.40895 0.00000 68 3PY 0.00000 -0.73653 0.09664 0.07016 0.00000 69 3PZ 0.24318 0.00000 0.00000 0.00000 0.13353 70 4XX 0.00000 -0.01946 0.00706 -0.01308 0.00000 71 4YY 0.00000 0.02136 -0.01031 -0.00850 0.00000 72 4ZZ 0.00000 0.00218 0.01301 0.00080 0.00000 73 4XY 0.00000 0.00068 0.01189 0.01092 0.00000 74 4XZ 0.00106 0.00000 0.00000 0.00000 -0.02000 75 4YZ 0.02458 0.00000 0.00000 0.00000 -0.00817 76 6 C 1S 0.05111 -0.02420 -0.01260 0.05528 0.02715 77 2S -0.05470 0.03771 0.02927 -0.04249 -0.04293 78 2PX 0.01548 -0.06194 0.00126 -0.09366 -0.23073 79 2PY 0.18193 -0.09281 0.15232 0.01502 -0.07956 80 2PZ 0.09846 0.04941 0.02906 0.06858 0.13319 81 3S -0.74778 0.28028 0.08770 -1.03973 -0.36728 82 3PX 0.04995 -0.13411 -0.14124 -0.23756 -0.74626 83 3PY 0.65453 -0.03828 0.45554 -0.17486 -0.22202 84 3PZ 0.20484 0.23152 0.17497 0.48265 0.43427 85 4XX -0.00601 0.00492 -0.00676 0.00382 0.01106 86 4YY 0.01697 -0.00789 0.01292 0.00425 -0.00410 87 4ZZ -0.00118 -0.00349 -0.01140 0.00346 -0.00257 88 4XY -0.00419 0.00068 0.00798 -0.00050 0.01036 89 4XZ 0.00181 0.01091 -0.00095 0.00790 0.00778 90 4YZ -0.00454 0.01136 -0.00799 -0.01459 -0.00618 91 7 H 1S -0.02227 -0.01474 -0.05639 -0.03303 -0.06770 92 2S -0.18373 -0.35010 -0.45971 -0.21062 -0.76989 93 8 H 1S -0.02385 0.02091 -0.01202 0.02465 0.10174 94 2S -0.05851 0.12122 -0.20807 0.66879 1.20461 95 9 H 1S 0.00000 -0.08188 0.07144 -0.03363 0.00000 96 2S 0.00000 -0.49696 1.24182 -0.41160 0.00000 97 10 H 1S 0.00000 0.10949 -0.05332 -0.03123 0.00000 98 2S 0.00000 1.14783 -0.06727 -0.90916 0.00000 99 11 H 1S 0.02385 0.02091 -0.01202 0.02465 -0.10174 100 2S 0.05851 0.12122 -0.20807 0.66879 -1.20461 101 12 H 1S 0.02227 -0.01474 -0.05639 -0.03303 0.06770 102 2S 0.18373 -0.35010 -0.45971 -0.21062 0.76989 103 13 H 1S -0.00240 -0.01026 -0.04495 0.00207 0.04462 104 2S 0.32443 0.42491 0.00668 0.58373 0.41987 105 14 H 1S 0.01980 0.03460 0.05256 0.00509 0.00905 106 2S 0.83607 0.01568 0.23709 0.07487 0.04087 107 15 C 1S 0.00000 -0.06782 -0.00690 -0.02811 0.00000 108 2S 0.00000 0.07677 0.02585 0.03173 0.00000 109 2PX 0.00000 0.10925 0.00818 0.13208 0.00000 110 2PY 0.00000 0.14236 0.28916 -0.02296 0.00000 111 2PZ -0.05822 0.00000 0.00000 0.00000 0.06128 112 3S 0.00000 1.24760 0.04357 0.68779 0.00000 113 3PX 0.00000 0.08011 0.03131 0.31378 0.00000 114 3PY 0.00000 0.49179 0.74067 0.17354 0.00000 115 3PZ -0.38243 0.00000 0.00000 0.00000 0.19862 116 4XX 0.00000 -0.01130 -0.00487 0.00496 0.00000 117 4YY 0.00000 0.00749 0.00919 0.00515 0.00000 118 4ZZ 0.00000 -0.00548 -0.00278 -0.01364 0.00000 119 4XY 0.00000 -0.00284 0.00723 -0.00325 0.00000 120 4XZ 0.01754 0.00000 0.00000 0.00000 -0.01453 121 4YZ 0.01188 0.00000 0.00000 0.00000 -0.00271 122 16 H 1S 0.00000 0.04897 0.06704 0.03179 0.00000 123 2S 0.00000 0.26205 0.98162 -0.04086 0.00000 124 17 H 1S -0.08090 -0.04802 -0.01543 -0.04482 0.05066 125 2S -0.44289 -0.78529 -0.35519 -0.47734 0.24506 126 18 H 1S 0.08090 -0.04802 -0.01543 -0.04482 -0.05066 127 2S 0.44289 -0.78529 -0.35519 -0.47734 -0.24506 128 19 H 1S 0.00240 -0.01026 -0.04495 0.00207 -0.04462 129 2S -0.32443 0.42491 0.00668 0.58373 -0.41987 130 20 H 1S -0.01980 0.03460 0.05256 0.00509 -0.00905 131 2S -0.83607 0.01568 0.23709 0.07487 -0.04087 41 42 43 44 45 V V V V V Eigenvalues -- 0.02909 0.04132 0.04758 0.05624 0.08756 1 1 C 1S -0.04062 -0.02108 0.04479 -0.06256 0.01018 2 2S 0.05200 0.02861 -0.06800 0.04638 -0.00831 3 2PX -0.19433 0.02589 -0.06758 0.06668 -0.05391 4 2PY 0.12761 -0.20064 0.03605 0.01319 -0.22960 5 2PZ -0.09805 0.12286 0.10517 0.03120 -0.03184 6 3S 0.66596 0.45422 -0.54359 1.28986 -0.17983 7 3PX -0.74071 0.04681 -0.50379 0.19728 -0.15830 8 3PY 0.41116 -0.56422 0.20736 0.44633 -0.60685 9 3PZ -0.30678 0.46533 0.30366 -0.14808 -0.15385 10 4XX -0.00543 -0.01238 -0.00483 0.00492 -0.00270 11 4YY -0.00690 0.01274 -0.00155 -0.01299 0.00729 12 4ZZ 0.00750 -0.00303 0.01235 -0.00137 -0.00309 13 4XY -0.00633 -0.00123 -0.00067 0.00345 0.00047 14 4XZ 0.00123 -0.00072 -0.01210 0.01021 -0.00182 15 4YZ -0.00663 -0.00521 -0.00011 0.00596 0.00649 16 2 C 1S 0.00000 0.00000 -0.13590 0.04070 0.00719 17 2S 0.00000 0.00000 0.21854 -0.01932 -0.00677 18 2PX 0.00000 0.00000 0.13571 0.00846 0.03285 19 2PY 0.00000 0.00000 0.01797 -0.04516 0.15516 20 2PZ 0.00168 -0.07076 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 2.69096 -1.02989 -0.25355 22 3PX 0.00000 0.00000 0.66108 0.05299 0.13635 23 3PY 0.00000 0.00000 -0.05489 -0.23367 0.41172 24 3PZ -0.01976 -0.05346 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.00322 0.00910 0.00570 26 4YY 0.00000 0.00000 0.00465 -0.01471 -0.01303 27 4ZZ 0.00000 0.00000 -0.01439 0.01503 0.00579 28 4XY 0.00000 0.00000 -0.00146 -0.00379 0.00799 29 4XZ -0.00583 -0.00760 0.00000 0.00000 0.00000 30 4YZ 0.00266 -0.01169 0.00000 0.00000 0.00000 31 3 C 1S 0.04062 0.02108 0.04479 -0.06256 0.01018 32 2S -0.05200 -0.02861 -0.06800 0.04638 -0.00831 33 2PX 0.19433 -0.02589 -0.06758 0.06668 -0.05391 34 2PY -0.12761 0.20064 0.03605 0.01319 -0.22960 35 2PZ -0.09805 0.12286 -0.10517 -0.03120 0.03184 36 3S -0.66596 -0.45422 -0.54359 1.28986 -0.17983 37 3PX 0.74071 -0.04681 -0.50379 0.19728 -0.15830 38 3PY -0.41116 0.56422 0.20736 0.44633 -0.60685 39 3PZ -0.30678 0.46533 -0.30366 0.14808 0.15385 40 4XX 0.00543 0.01238 -0.00483 0.00492 -0.00270 41 4YY 0.00690 -0.01274 -0.00155 -0.01299 0.00729 42 4ZZ -0.00750 0.00303 0.01235 -0.00137 -0.00309 43 4XY 0.00633 0.00123 -0.00067 0.00345 0.00047 44 4XZ 0.00123 -0.00072 0.01210 -0.01021 0.00182 45 4YZ -0.00663 -0.00521 0.00011 -0.00596 -0.00649 46 4 C 1S -0.04595 -0.01804 -0.01290 0.07890 -0.00272 47 2S 0.04472 0.01139 0.02390 -0.05243 0.01658 48 2PX -0.03167 -0.02023 0.03897 0.16572 -0.04094 49 2PY -0.06892 0.18378 0.04628 0.04791 -0.15988 50 2PZ -0.12515 -0.19760 -0.07264 -0.04283 -0.20277 51 3S 0.81893 0.50421 0.20659 -1.57316 -0.07545 52 3PX -0.23803 -0.00873 0.23342 0.59828 -0.17183 53 3PY -0.38860 0.54343 0.25188 0.39113 -0.70697 54 3PZ -0.24023 -0.62159 -0.38555 -0.63901 -0.88730 55 4XX 0.00450 -0.01019 0.00114 -0.00790 -0.00817 56 4YY -0.01450 0.00731 -0.00501 0.00221 -0.01717 57 4ZZ -0.00059 -0.00138 0.00282 0.01888 0.02287 58 4XY -0.01166 -0.00047 0.00859 0.00250 0.00566 59 4XZ -0.00167 -0.00529 -0.00607 -0.01668 0.00307 60 4YZ 0.00647 -0.00072 -0.00210 0.00211 0.00887 61 5 C 1S 0.00000 0.00000 0.01098 -0.08995 -0.03741 62 2S 0.00000 0.00000 -0.03575 0.07307 0.02017 63 2PX 0.00000 0.00000 -0.03009 0.10508 0.30790 64 2PY 0.00000 0.00000 -0.21923 -0.22691 -0.01382 65 2PZ -0.07197 -0.02340 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 -0.08778 1.77540 0.85605 67 3PX 0.00000 0.00000 0.02729 0.41696 1.42361 68 3PY 0.00000 0.00000 -0.88482 -1.11862 -0.12572 69 3PZ -0.03199 0.00957 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 -0.00336 0.00328 0.00143 71 4YY 0.00000 0.00000 0.00460 0.00395 0.01323 72 4ZZ 0.00000 0.00000 -0.00060 -0.01744 -0.01934 73 4XY 0.00000 0.00000 0.00512 0.00890 0.01041 74 4XZ 0.00875 -0.00352 0.00000 0.00000 0.00000 75 4YZ 0.00454 -0.01439 0.00000 0.00000 0.00000 76 6 C 1S 0.04595 0.01804 -0.01290 0.07890 -0.00272 77 2S -0.04472 -0.01139 0.02390 -0.05243 0.01658 78 2PX 0.03167 0.02023 0.03897 0.16572 -0.04094 79 2PY 0.06892 -0.18378 0.04628 0.04791 -0.15988 80 2PZ -0.12515 -0.19760 0.07264 0.04283 0.20277 81 3S -0.81893 -0.50421 0.20659 -1.57316 -0.07545 82 3PX 0.23803 0.00873 0.23342 0.59828 -0.17183 83 3PY 0.38860 -0.54343 0.25188 0.39113 -0.70697 84 3PZ -0.24023 -0.62159 0.38555 0.63901 0.88730 85 4XX -0.00450 0.01019 0.00114 -0.00790 -0.00817 86 4YY 0.01450 -0.00731 -0.00501 0.00221 -0.01717 87 4ZZ 0.00059 0.00138 0.00282 0.01888 0.02287 88 4XY 0.01166 0.00047 0.00859 0.00250 0.00566 89 4XZ -0.00167 -0.00529 0.00607 0.01668 -0.00307 90 4YZ 0.00647 -0.00072 0.00210 -0.00211 -0.00887 91 7 H 1S 0.01061 0.05265 -0.04807 0.02004 0.02978 92 2S 0.60767 1.02711 -0.45047 0.42417 -0.61860 93 8 H 1S 0.01099 0.04787 0.00921 -0.03656 -0.02187 94 2S 0.01836 0.44904 -0.40070 -0.33555 0.29312 95 9 H 1S 0.00000 0.00000 0.00644 0.02593 0.07977 96 2S 0.00000 0.00000 -0.16376 -0.31812 1.25279 97 10 H 1S 0.00000 0.00000 0.05827 0.01947 0.07664 98 2S 0.00000 0.00000 1.09123 0.48820 -0.13092 99 11 H 1S -0.01099 -0.04787 0.00921 -0.03656 -0.02187 100 2S -0.01836 -0.44904 -0.40070 -0.33555 0.29312 101 12 H 1S -0.01061 -0.05265 -0.04807 0.02004 0.02978 102 2S -0.60767 -1.02711 -0.45047 0.42417 -0.61860 103 13 H 1S 0.06508 0.06641 -0.00910 0.02850 -0.02266 104 2S 0.98518 0.38066 -0.08296 -0.03795 -0.38250 105 14 H 1S -0.05546 0.03560 0.01082 -0.03677 -0.03169 106 2S -0.70111 0.90177 0.25522 -0.50408 -0.05573 107 15 C 1S 0.00000 0.00000 0.07838 0.01825 -0.00584 108 2S 0.00000 0.00000 -0.03665 -0.01526 0.00967 109 2PX 0.00000 0.00000 0.10796 -0.11492 -0.04695 110 2PY 0.00000 0.00000 -0.02230 0.09436 -0.07545 111 2PZ 0.18412 0.00147 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -1.64026 -0.35000 0.06308 113 3PX 0.00000 0.00000 1.07271 -0.26394 -0.18151 114 3PY 0.00000 0.00000 -0.46591 0.22142 -0.24009 115 3PZ 0.63659 -0.13249 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.03050 -0.00160 -0.00929 117 4YY 0.00000 0.00000 -0.00206 0.00308 0.00717 118 4ZZ 0.00000 0.00000 -0.01016 0.00637 0.00195 119 4XY 0.00000 0.00000 -0.01395 0.00313 -0.01012 120 4XZ -0.00234 0.01091 0.00000 0.00000 0.00000 121 4YZ -0.00974 0.00184 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 -0.04753 0.03842 0.01355 123 2S 0.00000 0.00000 0.08398 0.38652 -0.28014 124 17 H 1S 0.03927 -0.03858 -0.00834 0.02217 -0.00757 125 2S 0.67121 -0.14152 0.16902 0.23071 0.15137 126 18 H 1S -0.03927 0.03858 -0.00834 0.02217 -0.00757 127 2S -0.67121 0.14152 0.16902 0.23071 0.15137 128 19 H 1S -0.06508 -0.06641 -0.00910 0.02850 -0.02266 129 2S -0.98518 -0.38066 -0.08296 -0.03795 -0.38250 130 20 H 1S 0.05546 -0.03560 0.01082 -0.03677 -0.03169 131 2S 0.70111 -0.90177 0.25522 -0.50408 -0.05573 46 47 48 49 50 V V V V V Eigenvalues -- 0.10285 0.13461 0.14314 0.31285 0.32474 1 1 C 1S -0.00525 -0.03645 0.05639 0.00682 -0.00830 2 2S -0.00740 -0.00425 0.00714 -0.03873 -0.16106 3 2PX -0.06431 0.00382 -0.15539 0.18794 -0.29916 4 2PY -0.07415 -0.00075 -0.02928 -0.27904 0.13386 5 2PZ -0.07209 -0.15880 0.10034 0.07334 0.31863 6 3S 0.18069 1.19980 -1.82891 0.10871 0.56578 7 3PX -0.14263 -0.24501 -1.29828 -0.16442 0.45478 8 3PY -0.32175 0.12252 0.26020 0.29433 -0.10587 9 3PZ -0.43138 -1.43969 1.12876 0.04012 -0.53949 10 4XX -0.00730 0.01176 0.00019 -0.04788 0.03633 11 4YY 0.00891 0.00619 -0.00364 0.00426 -0.00139 12 4ZZ -0.00294 -0.02150 0.01295 0.04051 -0.05632 13 4XY 0.01684 -0.00859 -0.00587 -0.02291 0.00483 14 4XZ 0.00507 0.01170 -0.02738 0.03208 -0.00339 15 4YZ 0.01653 -0.00566 0.01589 -0.02056 0.00787 16 2 C 1S 0.00000 0.02082 0.00000 0.01657 0.00000 17 2S 0.00000 0.00793 0.00000 0.10831 0.00000 18 2PX 0.00000 0.43574 0.00000 -0.09368 0.00000 19 2PY 0.00000 -0.17215 0.00000 -0.04014 0.00000 20 2PZ -0.08687 0.00000 0.50038 0.00000 -0.10942 21 3S 0.00000 -0.59599 0.00000 0.41199 0.00000 22 3PX 0.00000 2.50495 0.00000 0.05947 0.00000 23 3PY 0.00000 -0.96088 0.00000 0.13533 0.00000 24 3PZ -0.48304 0.00000 2.64385 0.00000 -0.17849 25 4XX 0.00000 0.00861 0.00000 0.10517 0.00000 26 4YY 0.00000 -0.01193 0.00000 -0.04057 0.00000 27 4ZZ 0.00000 0.01374 0.00000 -0.00333 0.00000 28 4XY 0.00000 -0.00255 0.00000 -0.04558 0.00000 29 4XZ -0.01137 0.00000 0.00211 0.00000 0.09436 30 4YZ -0.01334 0.00000 -0.00725 0.00000 -0.04179 31 3 C 1S 0.00525 -0.03645 -0.05639 0.00682 0.00830 32 2S 0.00740 -0.00425 -0.00714 -0.03873 0.16106 33 2PX 0.06431 0.00382 0.15539 0.18794 0.29916 34 2PY 0.07415 -0.00075 0.02928 -0.27904 -0.13386 35 2PZ -0.07209 0.15880 0.10034 -0.07334 0.31863 36 3S -0.18069 1.19980 1.82891 0.10871 -0.56578 37 3PX 0.14263 -0.24501 1.29828 -0.16442 -0.45478 38 3PY 0.32175 0.12252 -0.26020 0.29433 0.10587 39 3PZ -0.43138 1.43969 1.12876 -0.04012 -0.53949 40 4XX 0.00730 0.01176 -0.00019 -0.04788 -0.03633 41 4YY -0.00891 0.00619 0.00364 0.00426 0.00139 42 4ZZ 0.00294 -0.02150 -0.01295 0.04051 0.05632 43 4XY -0.01684 -0.00859 0.00587 -0.02291 -0.00483 44 4XZ 0.00507 -0.01170 -0.02738 -0.03208 -0.00339 45 4YZ 0.01653 0.00566 0.01589 0.02056 0.00787 46 4 C 1S -0.03784 0.02147 0.01437 -0.00920 -0.00233 47 2S 0.03199 -0.00219 -0.01883 0.13808 -0.01970 48 2PX -0.18701 0.01770 -0.07048 0.10075 0.01689 49 2PY 0.17236 -0.06738 -0.04941 -0.10144 0.03213 50 2PZ 0.16232 0.03989 -0.01048 0.10201 -0.07052 51 3S 0.87122 -0.64815 -0.26950 -0.48379 0.05738 52 3PX -0.85467 0.09670 -0.42638 -0.19872 -0.02542 53 3PY 0.63508 0.05573 0.20235 0.13003 -0.17593 54 3PZ 0.80810 -0.23090 -0.06729 -0.12966 0.13490 55 4XX -0.00552 0.00397 -0.00202 0.04104 0.01464 56 4YY 0.00016 0.00377 0.00665 -0.02302 -0.01482 57 4ZZ 0.00017 -0.00746 -0.00539 -0.01209 -0.00315 58 4XY 0.01779 0.00315 -0.00955 0.01979 0.01252 59 4XZ 0.02010 -0.00303 0.00167 -0.00129 -0.00563 60 4YZ -0.01005 -0.00773 -0.02075 -0.01262 -0.00356 61 5 C 1S 0.00000 -0.02084 0.00000 0.00535 0.00000 62 2S 0.00000 -0.03428 0.00000 -0.13157 0.00000 63 2PX 0.00000 0.03845 0.00000 -0.06494 0.00000 64 2PY 0.00000 0.15108 0.00000 0.27226 0.00000 65 2PZ 0.39606 0.00000 0.11073 0.00000 -0.00854 66 3S 0.00000 0.80664 0.00000 0.38512 0.00000 67 3PX 0.00000 0.29192 0.00000 0.09017 0.00000 68 3PY 0.00000 0.09171 0.00000 -0.27462 0.00000 69 3PZ 1.89413 0.00000 0.14831 0.00000 -0.05205 70 4XX 0.00000 -0.01125 0.00000 -0.04441 0.00000 71 4YY 0.00000 0.01244 0.00000 0.03960 0.00000 72 4ZZ 0.00000 -0.00603 0.00000 -0.00689 0.00000 73 4XY 0.00000 0.00240 0.00000 -0.01126 0.00000 74 4XZ -0.02283 0.00000 0.00995 0.00000 0.01794 75 4YZ 0.01441 0.00000 0.00123 0.00000 0.00595 76 6 C 1S 0.03784 0.02147 -0.01437 -0.00920 0.00233 77 2S -0.03199 -0.00219 0.01883 0.13808 0.01970 78 2PX 0.18701 0.01770 0.07048 0.10075 -0.01689 79 2PY -0.17236 -0.06738 0.04941 -0.10144 -0.03213 80 2PZ 0.16232 -0.03989 -0.01048 -0.10201 -0.07052 81 3S -0.87122 -0.64815 0.26950 -0.48379 -0.05738 82 3PX 0.85467 0.09670 0.42638 -0.19872 0.02542 83 3PY -0.63508 0.05573 -0.20235 0.13003 0.17593 84 3PZ 0.80810 0.23090 -0.06729 0.12966 0.13490 85 4XX 0.00552 0.00397 0.00202 0.04104 -0.01464 86 4YY -0.00016 0.00377 -0.00665 -0.02302 0.01482 87 4ZZ -0.00017 -0.00746 0.00539 -0.01209 0.00315 88 4XY -0.01779 0.00315 0.00955 0.01979 -0.01252 89 4XZ 0.02010 0.00303 0.00167 0.00129 -0.00563 90 4YZ -0.01005 0.00773 -0.02075 0.01262 -0.00356 91 7 H 1S -0.05828 0.00971 -0.04121 -0.03351 0.04319 92 2S 0.14515 0.25701 0.03743 0.01358 0.03377 93 8 H 1S -0.03293 0.02678 0.00712 0.17557 -0.11399 94 2S -0.43631 0.08162 -0.42935 0.04442 -0.02927 95 9 H 1S 0.00000 -0.02232 0.00000 -0.15929 0.00000 96 2S 0.00000 0.13186 0.00000 0.00428 0.00000 97 10 H 1S 0.00000 0.01787 0.00000 0.16232 0.00000 98 2S 0.00000 -0.54435 0.00000 -0.21477 0.00000 99 11 H 1S 0.03293 0.02678 -0.00712 0.17557 0.11399 100 2S 0.43631 0.08162 0.42935 0.04442 0.02927 101 12 H 1S 0.05828 0.00971 0.04121 -0.03351 -0.04319 102 2S -0.14515 0.25701 -0.03743 0.01358 -0.03377 103 13 H 1S -0.00198 0.02283 0.06088 -0.16344 -0.16279 104 2S 0.31046 -0.38138 0.62505 0.14064 0.11499 105 14 H 1S 0.04886 0.03115 0.07891 0.19027 0.12150 106 2S -0.19795 0.81808 -0.17726 -0.21162 0.00690 107 15 C 1S 0.00000 0.04057 0.00000 -0.00082 0.00000 108 2S 0.00000 0.04301 0.00000 0.21488 0.00000 109 2PX 0.00000 0.17225 0.00000 -0.56250 0.00000 110 2PY 0.00000 0.09833 0.00000 0.22111 0.00000 111 2PZ 0.04061 0.00000 -0.12531 0.00000 -0.43118 112 3S 0.00000 -1.61579 0.00000 -0.52839 0.00000 113 3PX 0.00000 1.75054 0.00000 0.59470 0.00000 114 3PY 0.00000 -0.35506 0.00000 -0.26309 0.00000 115 3PZ 0.27731 0.00000 -1.16610 0.00000 0.63872 116 4XX 0.00000 0.03202 0.00000 0.00714 0.00000 117 4YY 0.00000 -0.01037 0.00000 0.02091 0.00000 118 4ZZ 0.00000 -0.00892 0.00000 -0.00538 0.00000 119 4XY 0.00000 -0.02025 0.00000 -0.00272 0.00000 120 4XZ 0.00517 0.00000 -0.01723 0.00000 -0.09533 121 4YZ -0.00720 0.00000 0.00957 0.00000 -0.01865 122 16 H 1S 0.00000 -0.07888 0.00000 0.04304 0.00000 123 2S 0.00000 0.19518 0.00000 0.04507 0.00000 124 17 H 1S 0.00132 -0.07103 -0.00903 -0.03462 0.28749 125 2S 0.20066 -0.45053 -0.84154 0.15148 -0.05091 126 18 H 1S -0.00132 -0.07103 0.00903 -0.03462 -0.28749 127 2S -0.20066 -0.45053 0.84154 0.15148 0.05091 128 19 H 1S 0.00198 0.02283 -0.06088 -0.16344 0.16279 129 2S -0.31046 -0.38138 -0.62505 0.14064 -0.11499 130 20 H 1S -0.04886 0.03115 -0.07891 0.19027 -0.12150 131 2S 0.19795 0.81808 0.17726 -0.21162 -0.00690 51 52 53 54 55 V V V V V Eigenvalues -- 0.34655 0.34898 0.35424 0.37280 0.40341 1 1 C 1S 0.00033 -0.00391 -0.01059 -0.00440 0.00515 2 2S 0.02283 0.15461 -0.00840 0.19566 -0.03780 3 2PX -0.06421 0.09548 -0.04505 0.14790 0.07800 4 2PY -0.30061 -0.09924 -0.27221 0.15688 -0.19516 5 2PZ -0.12311 -0.39763 -0.02663 -0.31029 -0.12955 6 3S -0.08569 -0.32403 0.16216 -0.60342 0.39712 7 3PX 0.06186 -0.05648 0.20538 -0.20651 -0.15600 8 3PY 0.58798 -0.01390 0.46148 -0.31148 0.42832 9 3PZ -0.12045 0.62286 -0.28093 0.61697 0.10740 10 4XX 0.03694 0.02007 0.02483 -0.01390 0.02424 11 4YY -0.02598 0.02006 -0.04639 0.04794 -0.01397 12 4ZZ -0.01464 -0.03106 0.00636 -0.01460 -0.01008 13 4XY 0.00706 -0.00426 0.02768 0.03030 -0.03123 14 4XZ 0.00921 -0.04584 0.01262 0.00788 -0.01982 15 4YZ 0.03020 0.02025 0.01148 0.00339 -0.01163 16 2 C 1S 0.00270 0.02610 0.00000 0.04629 0.00228 17 2S 0.08317 0.17961 0.00000 -0.23305 0.09033 18 2PX -0.13960 -0.07077 0.00000 -0.03376 -0.27541 19 2PY -0.47083 0.10994 0.00000 -0.28231 -0.34117 20 2PZ 0.00000 0.00000 -0.03026 0.00000 0.00000 21 3S -0.07433 0.19956 0.00000 1.31749 -0.09710 22 3PX 0.25765 -0.15936 0.00000 -0.29366 0.83677 23 3PY -0.07932 0.32476 0.00000 0.58668 0.11212 24 3PZ 0.00000 0.00000 -0.30258 0.00000 0.00000 25 4XX 0.00596 0.00867 0.00000 0.05674 -0.04784 26 4YY -0.02530 -0.06205 0.00000 -0.03884 0.01465 27 4ZZ 0.04018 0.12600 0.00000 0.02919 0.06393 28 4XY 0.02102 -0.01221 0.00000 -0.04831 -0.01751 29 4XZ 0.00000 0.00000 0.00515 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01360 0.00000 0.00000 31 3 C 1S 0.00033 -0.00391 0.01059 -0.00440 0.00515 32 2S 0.02283 0.15461 0.00840 0.19566 -0.03780 33 2PX -0.06421 0.09548 0.04505 0.14790 0.07800 34 2PY -0.30061 -0.09924 0.27221 0.15688 -0.19516 35 2PZ 0.12311 0.39763 -0.02663 0.31029 0.12955 36 3S -0.08569 -0.32403 -0.16216 -0.60342 0.39712 37 3PX 0.06186 -0.05648 -0.20538 -0.20651 -0.15600 38 3PY 0.58798 -0.01390 -0.46148 -0.31148 0.42832 39 3PZ 0.12045 -0.62286 -0.28093 -0.61697 -0.10740 40 4XX 0.03694 0.02007 -0.02483 -0.01390 0.02424 41 4YY -0.02598 0.02006 0.04639 0.04794 -0.01397 42 4ZZ -0.01464 -0.03106 -0.00636 -0.01460 -0.01008 43 4XY 0.00706 -0.00426 -0.02768 0.03030 -0.03123 44 4XZ -0.00921 0.04584 0.01262 -0.00788 0.01982 45 4YZ -0.03020 -0.02025 0.01148 -0.00339 0.01163 46 4 C 1S -0.01628 -0.00385 -0.00930 0.00307 0.00062 47 2S 0.10584 0.12433 -0.06676 0.03373 -0.03054 48 2PX -0.05279 0.05021 0.23267 -0.07196 0.18449 49 2PY 0.16650 -0.06096 -0.21432 -0.15025 -0.01049 50 2PZ 0.10738 0.22260 -0.27334 -0.09726 -0.28459 51 3S -0.02393 -0.16520 0.15327 0.10880 -0.33423 52 3PX 0.22511 -0.26910 -0.30557 0.09046 -0.38944 53 3PY -0.07069 -0.10299 0.16389 0.18591 0.23640 54 3PZ -0.02493 -0.23818 0.57427 0.06843 0.44759 55 4XX 0.02020 0.03154 0.01006 -0.03489 0.01456 56 4YY -0.03599 0.01011 0.04360 0.04726 -0.03998 57 4ZZ 0.02022 -0.01863 -0.07049 0.01752 0.00623 58 4XY -0.02109 0.00834 0.02614 -0.02290 0.01571 59 4XZ -0.01106 -0.03234 0.02574 0.03050 0.04872 60 4YZ 0.00496 0.02742 -0.01962 -0.00365 -0.01937 61 5 C 1S 0.02656 0.00209 0.00000 -0.00755 -0.01151 62 2S -0.00920 0.07136 0.00000 0.01311 -0.00728 63 2PX 0.19213 0.08435 0.00000 -0.20425 -0.34280 64 2PY -0.10670 -0.12955 0.00000 -0.11723 0.14165 65 2PZ 0.00000 0.00000 0.45505 0.00000 0.00000 66 3S -0.00839 0.00059 0.00000 -0.10626 -0.50390 67 3PX -0.53657 0.08241 0.00000 0.34684 0.57263 68 3PY 0.30965 0.09863 0.00000 0.00048 -0.22650 69 3PZ 0.00000 0.00000 -0.53287 0.00000 0.00000 70 4XX -0.01431 -0.00599 0.00000 0.06265 0.01800 71 4YY 0.00543 -0.02554 0.00000 -0.05415 0.03134 72 4ZZ 0.04223 0.05226 0.00000 -0.02109 -0.07889 73 4XY -0.03791 -0.00806 0.00000 0.01771 0.04483 74 4XZ 0.00000 0.00000 0.06621 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.05855 0.00000 0.00000 76 6 C 1S -0.01628 -0.00385 0.00930 0.00307 0.00062 77 2S 0.10584 0.12433 0.06676 0.03373 -0.03054 78 2PX -0.05279 0.05021 -0.23267 -0.07196 0.18449 79 2PY 0.16650 -0.06096 0.21432 -0.15025 -0.01049 80 2PZ -0.10738 -0.22260 -0.27334 0.09726 0.28459 81 3S -0.02393 -0.16520 -0.15327 0.10880 -0.33423 82 3PX 0.22511 -0.26910 0.30557 0.09046 -0.38944 83 3PY -0.07069 -0.10299 -0.16389 0.18591 0.23640 84 3PZ 0.02493 0.23818 0.57427 -0.06843 -0.44759 85 4XX 0.02020 0.03154 -0.01006 -0.03489 0.01456 86 4YY -0.03599 0.01011 -0.04360 0.04726 -0.03998 87 4ZZ 0.02022 -0.01863 0.07049 0.01752 0.00623 88 4XY -0.02109 0.00834 -0.02614 -0.02290 0.01571 89 4XZ 0.01106 0.03234 0.02574 -0.03050 -0.04872 90 4YZ -0.00496 -0.02742 -0.01962 0.00365 0.01937 91 7 H 1S -0.01912 -0.19938 0.08993 0.08635 0.18172 92 2S -0.00975 0.01412 -0.13802 -0.16013 -0.10745 93 8 H 1S -0.05555 0.13900 -0.14083 -0.20591 0.03441 94 2S -0.18613 0.12965 0.02783 0.05976 0.06796 95 9 H 1S -0.13755 -0.06347 0.00000 0.28973 0.12670 96 2S -0.03293 0.11979 0.00000 -0.06051 0.04763 97 10 H 1S 0.00440 -0.07675 0.00000 -0.17660 0.17445 98 2S -0.02752 0.11997 0.00000 0.18088 -0.05665 99 11 H 1S -0.05555 0.13900 0.14083 -0.20591 0.03441 100 2S -0.18613 0.12965 -0.02783 0.05976 0.06796 101 12 H 1S -0.01912 -0.19938 -0.08993 0.08635 0.18172 102 2S -0.00975 0.01412 0.13802 -0.16013 -0.10745 103 13 H 1S 0.16010 0.04891 -0.16972 -0.00366 0.08878 104 2S 0.03427 0.02070 -0.03955 0.07568 -0.03222 105 14 H 1S 0.00208 -0.23037 0.00012 -0.05393 0.02178 106 2S 0.27782 0.02309 -0.09637 0.00797 0.06677 107 15 C 1S 0.00201 -0.00504 0.00000 -0.01578 0.00763 108 2S -0.06677 0.05464 0.00000 0.16928 -0.08447 109 2PX -0.02661 0.08457 0.00000 -0.49040 0.31953 110 2PY -0.36831 0.34827 0.00000 0.02171 0.12293 111 2PZ 0.00000 0.00000 0.17456 0.00000 0.00000 112 3S -0.01760 0.06208 0.00000 -0.06421 -0.41830 113 3PX 0.36773 -0.45852 0.00000 0.68220 -0.39992 114 3PY 0.80345 -0.56862 0.00000 0.01911 -0.30708 115 3PZ 0.00000 0.00000 -0.02476 0.00000 0.00000 116 4XX -0.00541 -0.01521 0.00000 0.00359 -0.02352 117 4YY 0.05135 -0.02369 0.00000 0.02811 -0.03125 118 4ZZ -0.06211 0.04626 0.00000 -0.02457 0.03026 119 4XY 0.01056 -0.00876 0.00000 0.00765 0.03066 120 4XZ 0.00000 0.00000 0.00500 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.01444 0.00000 0.00000 122 16 H 1S 0.28989 -0.08202 0.00000 0.06897 -0.03600 123 2S 0.19711 -0.10752 0.00000 0.02841 0.02118 124 17 H 1S -0.16738 0.10082 -0.00121 -0.12442 0.11453 125 2S -0.13752 0.10402 0.11402 -0.04610 0.05626 126 18 H 1S -0.16738 0.10082 0.00121 -0.12442 0.11453 127 2S -0.13752 0.10402 -0.11402 -0.04610 0.05626 128 19 H 1S 0.16010 0.04891 0.16972 -0.00366 0.08878 129 2S 0.03427 0.02070 0.03955 0.07568 -0.03222 130 20 H 1S 0.00208 -0.23037 -0.00012 -0.05393 0.02178 131 2S 0.27782 0.02309 0.09637 0.00797 0.06677 56 57 58 59 60 V V V V V Eigenvalues -- 0.40607 0.42602 0.45058 0.47610 0.49770 1 1 C 1S 0.00575 -0.02181 0.02987 -0.00878 -0.01405 2 2S -0.07294 0.25175 -0.17710 0.02237 0.11709 3 2PX -0.19657 -0.02293 -0.17276 0.11444 0.05083 4 2PY -0.47380 0.20370 -0.21393 -0.03198 0.06311 5 2PZ 0.08708 -0.13716 0.18513 -0.18158 -0.01199 6 3S 0.02458 -0.75590 0.32504 0.05178 -0.69074 7 3PX 0.44619 0.17108 0.37047 -0.35431 -0.14761 8 3PY 0.93309 -0.75631 0.45317 0.15414 -0.49897 9 3PZ -0.35165 0.37158 -0.05986 0.34867 0.19644 10 4XX 0.03923 0.03491 -0.01543 -0.00314 0.01407 11 4YY -0.04256 -0.06094 0.04899 0.03337 -0.03659 12 4ZZ -0.00734 0.02284 -0.00826 -0.02504 0.00783 13 4XY -0.01568 -0.00087 0.00690 -0.02761 0.00949 14 4XZ 0.02513 0.01571 0.00065 -0.01049 0.01589 15 4YZ 0.00103 -0.00613 0.00984 -0.01931 -0.02540 16 2 C 1S 0.00000 0.00000 -0.05311 -0.00030 0.01670 17 2S 0.00000 0.00000 0.24883 -0.24122 -0.28574 18 2PX 0.00000 0.00000 -0.00738 0.31019 0.04186 19 2PY 0.00000 0.00000 -0.12477 0.28203 -0.20502 20 2PZ 0.03275 -0.24323 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 -0.52791 0.76524 0.69615 22 3PX 0.00000 0.00000 -0.62584 -0.30750 -0.23717 23 3PY 0.00000 0.00000 0.57472 -0.60007 0.63127 24 3PZ -0.02023 -0.06986 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.00055 -0.06722 -0.01019 26 4YY 0.00000 0.00000 -0.00273 -0.00695 0.00607 27 4ZZ 0.00000 0.00000 -0.02388 0.04399 -0.00762 28 4XY 0.00000 0.00000 0.05564 0.01232 -0.02937 29 4XZ 0.03002 -0.03204 0.00000 0.00000 0.00000 30 4YZ -0.01889 0.04471 0.00000 0.00000 0.00000 31 3 C 1S -0.00575 0.02181 0.02987 -0.00878 -0.01405 32 2S 0.07294 -0.25175 -0.17710 0.02237 0.11709 33 2PX 0.19657 0.02293 -0.17276 0.11444 0.05083 34 2PY 0.47380 -0.20370 -0.21393 -0.03198 0.06311 35 2PZ 0.08708 -0.13716 -0.18513 0.18158 0.01199 36 3S -0.02458 0.75590 0.32504 0.05178 -0.69074 37 3PX -0.44619 -0.17108 0.37047 -0.35431 -0.14761 38 3PY -0.93309 0.75631 0.45317 0.15414 -0.49897 39 3PZ -0.35165 0.37158 0.05986 -0.34867 -0.19644 40 4XX -0.03923 -0.03491 -0.01543 -0.00314 0.01407 41 4YY 0.04256 0.06094 0.04899 0.03337 -0.03659 42 4ZZ 0.00734 -0.02284 -0.00826 -0.02504 0.00783 43 4XY 0.01568 0.00087 0.00690 -0.02761 0.00949 44 4XZ 0.02513 0.01571 -0.00065 0.01049 -0.01589 45 4YZ 0.00103 -0.00613 -0.00984 0.01931 0.02540 46 4 C 1S 0.01832 -0.01383 -0.02524 -0.02017 -0.00096 47 2S -0.12961 0.23364 0.24176 0.14849 0.01139 48 2PX -0.24160 -0.14348 -0.17878 0.08626 -0.28852 49 2PY -0.07919 -0.54584 -0.40031 0.05800 0.47630 50 2PZ 0.08081 0.18175 0.30954 0.15675 0.32760 51 3S 0.78633 -0.68908 -0.71512 -0.58387 -0.11662 52 3PX 0.45016 0.36489 0.32659 0.01557 0.45408 53 3PY 0.06852 1.23401 0.85665 0.08009 -0.92728 54 3PZ -0.09464 -0.60461 -0.78869 -0.39899 -0.77329 55 4XX -0.06345 -0.02179 -0.01018 0.01000 -0.00572 56 4YY 0.07259 0.01075 0.01411 0.03288 -0.00066 57 4ZZ 0.01769 0.02886 -0.00654 -0.05419 -0.00167 58 4XY -0.01315 0.00306 -0.00936 0.04061 -0.00855 59 4XZ -0.02786 -0.00023 0.01045 0.00600 0.04150 60 4YZ 0.01200 -0.01710 -0.01166 -0.00677 -0.04114 61 5 C 1S 0.00000 0.00000 0.02345 0.01336 0.04276 62 2S 0.00000 0.00000 -0.22995 -0.20734 -0.34522 63 2PX 0.00000 0.00000 -0.27098 -0.38269 -0.22406 64 2PY 0.00000 0.00000 0.24758 0.35006 0.20934 65 2PZ -0.35449 0.23537 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.85959 0.53065 1.33265 67 3PX 0.00000 0.00000 0.57931 0.94857 0.69755 68 3PY 0.00000 0.00000 -0.70393 -0.92803 -0.52422 69 3PZ 0.55640 -0.30031 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.01283 -0.01117 -0.01221 71 4YY 0.00000 0.00000 -0.02647 -0.00888 -0.00915 72 4ZZ 0.00000 0.00000 0.02678 0.01184 0.03307 73 4XY 0.00000 0.00000 -0.01919 0.04679 -0.03345 74 4XZ -0.03474 -0.03055 0.00000 0.00000 0.00000 75 4YZ -0.01785 0.01662 0.00000 0.00000 0.00000 76 6 C 1S -0.01832 0.01383 -0.02524 -0.02017 -0.00096 77 2S 0.12961 -0.23364 0.24176 0.14849 0.01139 78 2PX 0.24160 0.14348 -0.17878 0.08626 -0.28852 79 2PY 0.07919 0.54584 -0.40031 0.05800 0.47630 80 2PZ 0.08081 0.18175 -0.30954 -0.15675 -0.32760 81 3S -0.78633 0.68908 -0.71512 -0.58387 -0.11662 82 3PX -0.45016 -0.36489 0.32659 0.01557 0.45408 83 3PY -0.06852 -1.23401 0.85665 0.08009 -0.92728 84 3PZ -0.09464 -0.60461 0.78869 0.39899 0.77329 85 4XX 0.06345 0.02179 -0.01018 0.01000 -0.00572 86 4YY -0.07259 -0.01075 0.01411 0.03288 -0.00066 87 4ZZ -0.01769 -0.02886 -0.00654 -0.05419 -0.00167 88 4XY 0.01315 -0.00306 -0.00936 0.04061 -0.00855 89 4XZ -0.02786 -0.00023 -0.01045 -0.00600 -0.04150 90 4YZ 0.01200 -0.01710 0.01166 0.00677 0.04114 91 7 H 1S 0.03279 0.09968 -0.07158 -0.11004 0.15216 92 2S -0.05441 0.29962 -0.22251 0.02666 -0.21192 93 8 H 1S 0.14362 0.20120 -0.20352 0.00237 -0.03507 94 2S 0.03694 0.19797 -0.17800 -0.12993 -0.01669 95 9 H 1S 0.00000 0.00000 0.15733 0.12353 0.12375 96 2S 0.00000 0.00000 0.11025 0.20761 0.23866 97 10 H 1S 0.00000 0.00000 -0.12073 0.10558 0.22277 98 2S 0.00000 0.00000 0.14700 0.34076 0.23512 99 11 H 1S -0.14362 -0.20120 -0.20352 0.00237 -0.03507 100 2S -0.03694 -0.19797 -0.17800 -0.12993 -0.01669 101 12 H 1S -0.03279 -0.09968 -0.07158 -0.11004 0.15216 102 2S 0.05441 -0.29962 -0.22251 0.02666 -0.21192 103 13 H 1S -0.15376 0.04880 0.08789 -0.18487 0.00043 104 2S -0.15631 0.06799 0.24547 -0.16745 -0.10519 105 14 H 1S -0.19557 0.02215 0.02004 -0.07498 -0.05118 106 2S -0.15683 0.34055 -0.08506 -0.02204 -0.19430 107 15 C 1S 0.00000 0.00000 0.01493 0.01748 -0.00956 108 2S 0.00000 0.00000 -0.08050 -0.09210 0.07143 109 2PX 0.00000 0.00000 0.18956 0.17184 -0.01950 110 2PY 0.00000 0.00000 0.12534 -0.51563 0.23698 111 2PZ 0.07639 -0.20170 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.48476 -0.23926 0.08126 113 3PX 0.00000 0.00000 -0.68193 -0.06982 -0.14867 114 3PY 0.00000 0.00000 -0.27673 1.12278 -0.62638 115 3PZ -0.11829 0.56611 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00767 -0.00659 0.01164 117 4YY 0.00000 0.00000 -0.00231 0.05376 -0.04490 118 4ZZ 0.00000 0.00000 0.01652 -0.05052 0.03579 119 4XY 0.00000 0.00000 -0.03530 0.02536 -0.00195 120 4XZ -0.02087 0.00337 0.00000 0.00000 0.00000 121 4YZ 0.02337 -0.03109 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.03576 0.25401 -0.20647 123 2S 0.00000 0.00000 -0.11004 0.28990 -0.10399 124 17 H 1S 0.03759 0.07633 0.06568 -0.03284 0.05770 125 2S -0.03401 0.21307 0.13535 0.02773 0.05262 126 18 H 1S -0.03759 -0.07633 0.06568 -0.03284 0.05770 127 2S 0.03401 -0.21307 0.13535 0.02773 0.05262 128 19 H 1S 0.15376 -0.04880 0.08789 -0.18487 0.00043 129 2S 0.15631 -0.06799 0.24547 -0.16745 -0.10519 130 20 H 1S 0.19557 -0.02215 0.02004 -0.07498 -0.05118 131 2S 0.15683 -0.34055 -0.08506 -0.02204 -0.19430 61 62 63 64 65 V V V V V Eigenvalues -- 0.53783 0.55363 0.56619 0.57742 0.58410 1 1 C 1S -0.02233 -0.00419 0.00941 -0.00021 -0.00832 2 2S 0.07915 -0.02255 -0.10160 -0.07503 0.00213 3 2PX 0.11222 0.26229 -0.14919 0.15490 0.02867 4 2PY -0.13572 -0.23556 -0.01769 0.36927 -0.26629 5 2PZ -0.17127 -0.07340 0.15829 0.16431 -0.35829 6 3S -0.74864 1.35827 0.79264 0.72569 -0.63981 7 3PX -0.60429 -0.04462 0.21189 -0.73541 -0.53927 8 3PY 0.09246 0.38707 0.14250 -1.16820 0.94246 9 3PZ 0.58447 -0.31135 -1.06344 -0.48903 1.45438 10 4XX -0.01042 0.00532 0.01893 -0.01583 -0.00297 11 4YY 0.01376 -0.00917 -0.01779 0.03578 0.03016 12 4ZZ -0.02732 0.02359 0.01043 -0.00713 -0.05125 13 4XY 0.01557 -0.04252 -0.00161 -0.02222 0.02637 14 4XZ 0.01367 -0.02123 -0.03133 -0.04452 0.02369 15 4YZ 0.00574 0.02751 0.02557 -0.00676 -0.02250 16 2 C 1S 0.00000 0.00000 0.00418 -0.01755 0.00000 17 2S 0.00000 0.00000 -0.20434 0.11747 0.00000 18 2PX 0.00000 0.00000 -0.76923 -0.45058 0.00000 19 2PY 0.00000 0.00000 0.47658 -0.41164 0.00000 20 2PZ -0.49437 0.23511 0.00000 0.00000 -0.64026 21 3S 0.00000 0.00000 0.06506 -0.52428 0.00000 22 3PX 0.00000 0.00000 2.87224 1.67288 0.00000 23 3PY 0.00000 0.00000 -1.57943 1.08170 0.00000 24 3PZ 1.45030 -2.01145 0.00000 0.00000 2.52989 25 4XX 0.00000 0.00000 0.02759 -0.01645 0.00000 26 4YY 0.00000 0.00000 -0.00025 0.00326 0.00000 27 4ZZ 0.00000 0.00000 -0.06103 0.00911 0.00000 28 4XY 0.00000 0.00000 -0.00624 0.04353 0.00000 29 4XZ -0.05519 -0.07519 0.00000 0.00000 -0.04255 30 4YZ 0.00679 -0.01686 0.00000 0.00000 0.03973 31 3 C 1S 0.02233 0.00419 0.00941 -0.00021 0.00832 32 2S -0.07915 0.02255 -0.10160 -0.07503 -0.00213 33 2PX -0.11222 -0.26229 -0.14919 0.15490 -0.02867 34 2PY 0.13572 0.23556 -0.01769 0.36927 0.26629 35 2PZ -0.17127 -0.07340 -0.15829 -0.16431 -0.35829 36 3S 0.74864 -1.35827 0.79264 0.72569 0.63981 37 3PX 0.60429 0.04462 0.21189 -0.73541 0.53927 38 3PY -0.09246 -0.38707 0.14250 -1.16820 -0.94246 39 3PZ 0.58447 -0.31135 1.06344 0.48903 1.45438 40 4XX 0.01042 -0.00532 0.01893 -0.01583 0.00297 41 4YY -0.01376 0.00917 -0.01779 0.03578 -0.03016 42 4ZZ 0.02732 -0.02359 0.01043 -0.00713 0.05125 43 4XY -0.01557 0.04252 -0.00161 -0.02222 -0.02637 44 4XZ 0.01367 -0.02123 0.03133 0.04452 0.02369 45 4YZ 0.00574 0.02751 -0.02557 0.00676 -0.02250 46 4 C 1S 0.02204 0.00411 -0.01877 0.01158 -0.00400 47 2S -0.10790 -0.00721 0.06646 -0.08041 -0.00476 48 2PX 0.18480 -0.03424 0.06141 0.00617 -0.03491 49 2PY -0.26240 0.10939 0.06226 -0.08181 0.27109 50 2PZ -0.22817 -0.08095 0.08999 0.09859 0.32880 51 3S 0.63060 0.02580 -0.29729 0.45726 -0.03226 52 3PX -0.67946 0.15623 -0.18934 0.26943 0.17342 53 3PY 0.49373 -0.46639 -0.27169 0.17328 -0.99501 54 3PZ 0.74940 0.22479 -0.17710 -0.58236 -1.14244 55 4XX 0.00833 -0.00710 0.02251 -0.00481 0.00782 56 4YY -0.01957 0.03105 -0.00756 0.05291 0.00059 57 4ZZ 0.02977 -0.01149 -0.03789 -0.03333 -0.01793 58 4XY -0.00726 -0.03853 0.00537 0.01372 0.02985 59 4XZ -0.02435 0.03431 0.00600 -0.02668 -0.01466 60 4YZ 0.01673 -0.01951 0.03070 -0.02441 -0.01865 61 5 C 1S 0.00000 0.00000 0.00890 -0.00458 0.00000 62 2S 0.00000 0.00000 0.02322 0.01514 0.00000 63 2PX 0.00000 0.00000 -0.31993 0.24550 0.00000 64 2PY 0.00000 0.00000 -0.01008 0.27333 0.00000 65 2PZ -0.70856 0.12511 0.00000 0.00000 0.35470 66 3S 0.00000 0.00000 -0.02719 0.38466 0.00000 67 3PX 0.00000 0.00000 0.91371 -0.25458 0.00000 68 3PY 0.00000 0.00000 0.04043 -1.07371 0.00000 69 3PZ 1.75723 -0.47763 0.00000 0.00000 -1.25906 70 4XX 0.00000 0.00000 0.00839 -0.04240 0.00000 71 4YY 0.00000 0.00000 -0.02148 0.04580 0.00000 72 4ZZ 0.00000 0.00000 0.02960 0.00905 0.00000 73 4XY 0.00000 0.00000 0.04077 0.02322 0.00000 74 4XZ 0.05456 0.00224 0.00000 0.00000 -0.01845 75 4YZ -0.02511 -0.02926 0.00000 0.00000 0.07038 76 6 C 1S -0.02204 -0.00411 -0.01877 0.01158 0.00400 77 2S 0.10790 0.00721 0.06646 -0.08041 0.00476 78 2PX -0.18480 0.03424 0.06141 0.00617 0.03491 79 2PY 0.26240 -0.10939 0.06226 -0.08181 -0.27109 80 2PZ -0.22817 -0.08095 -0.08999 -0.09859 0.32880 81 3S -0.63060 -0.02580 -0.29729 0.45726 0.03226 82 3PX 0.67946 -0.15623 -0.18934 0.26943 -0.17342 83 3PY -0.49373 0.46639 -0.27169 0.17328 0.99501 84 3PZ 0.74940 0.22479 0.17710 0.58236 -1.14244 85 4XX -0.00833 0.00710 0.02251 -0.00481 -0.00782 86 4YY 0.01957 -0.03105 -0.00756 0.05291 -0.00059 87 4ZZ -0.02977 0.01149 -0.03789 -0.03333 0.01793 88 4XY 0.00726 0.03853 0.00537 0.01372 -0.02985 89 4XZ -0.02435 0.03431 -0.00600 0.02668 -0.01466 90 4YZ 0.01673 -0.01951 -0.03070 0.02441 -0.01865 91 7 H 1S -0.19955 -0.15347 -0.04034 -0.08958 0.08385 92 2S -0.14009 -0.08333 0.12669 -0.11583 0.18329 93 8 H 1S -0.13018 0.08457 -0.00814 0.07043 -0.08588 94 2S -0.22093 -0.09522 0.04857 -0.31306 0.04954 95 9 H 1S 0.00000 0.00000 0.08047 -0.05080 0.00000 96 2S 0.00000 0.00000 0.40028 -0.15693 0.00000 97 10 H 1S 0.00000 0.00000 0.03116 0.16326 0.00000 98 2S 0.00000 0.00000 0.02996 0.40660 0.00000 99 11 H 1S 0.13018 -0.08457 -0.00814 0.07043 0.08588 100 2S 0.22093 0.09522 0.04857 -0.31306 -0.04954 101 12 H 1S 0.19955 0.15347 -0.04034 -0.08958 -0.08385 102 2S 0.14009 0.08333 0.12669 -0.11583 -0.18329 103 13 H 1S 0.11658 0.03773 0.13294 -0.11030 0.00441 104 2S 0.21902 0.03327 0.02032 -0.56423 0.12837 105 14 H 1S 0.25471 -0.00128 -0.09380 -0.17570 0.08398 106 2S 0.04269 -0.00375 0.41707 0.15379 0.25528 107 15 C 1S 0.00000 0.00000 -0.04614 -0.00073 0.00000 108 2S 0.00000 0.00000 0.10414 -0.16147 0.00000 109 2PX 0.00000 0.00000 -0.30076 0.11668 0.00000 110 2PY 0.00000 0.00000 0.04969 0.05122 0.00000 111 2PZ -0.02651 -0.83216 0.00000 0.00000 0.04485 112 3S 0.00000 0.00000 -1.37564 -0.40609 0.00000 113 3PX 0.00000 0.00000 1.78953 -0.06006 0.00000 114 3PY 0.00000 0.00000 -0.25079 -0.53094 0.00000 115 3PZ -0.10984 2.64236 0.00000 0.00000 -0.52436 116 4XX 0.00000 0.00000 -0.08240 -0.07557 0.00000 117 4YY 0.00000 0.00000 0.02800 0.05875 0.00000 118 4ZZ 0.00000 0.00000 0.00123 -0.01752 0.00000 119 4XY 0.00000 0.00000 0.04004 -0.01197 0.00000 120 4XZ 0.00325 0.04427 0.00000 0.00000 -0.03376 121 4YZ -0.02178 -0.10195 0.00000 0.00000 -0.00224 122 16 H 1S 0.00000 0.00000 -0.13450 0.22102 0.00000 123 2S 0.00000 0.00000 -0.22352 -0.45704 0.00000 124 17 H 1S 0.06942 0.04572 -0.26798 -0.09975 0.15134 125 2S -0.04923 1.18337 -0.33555 0.21026 -0.31338 126 18 H 1S -0.06942 -0.04572 -0.26798 -0.09975 -0.15134 127 2S 0.04923 -1.18337 -0.33555 0.21026 0.31338 128 19 H 1S -0.11658 -0.03773 0.13294 -0.11030 -0.00441 129 2S -0.21902 -0.03327 0.02032 -0.56423 -0.12837 130 20 H 1S -0.25471 0.00128 -0.09380 -0.17570 -0.08398 131 2S -0.04269 0.00375 0.41707 0.15379 -0.25528 66 67 68 69 70 V V V V V Eigenvalues -- 0.60007 0.64975 0.66048 0.67467 0.67559 1 1 C 1S 0.00292 -0.01897 -0.02580 -0.00263 -0.01754 2 2S -0.17298 0.20718 -0.05050 -0.04531 0.06910 3 2PX 0.45056 0.39581 -0.32983 -0.41933 0.27207 4 2PY -0.16914 -0.04101 -0.15764 0.03566 -0.19102 5 2PZ 0.02860 0.30775 -0.12499 -0.27490 0.26566 6 3S 0.94889 -1.20412 -0.07703 0.53412 -0.42726 7 3PX -1.35248 -1.09492 0.56163 1.25599 -0.69956 8 3PY 0.70382 0.46736 0.07485 -0.17498 0.26657 9 3PZ -0.32957 -0.81030 0.67075 0.42668 -0.36676 10 4XX 0.01485 0.02686 -0.05617 -0.08408 0.00350 11 4YY -0.00949 0.03335 0.02658 0.01259 0.01497 12 4ZZ -0.02092 -0.05592 -0.00073 0.07369 -0.02477 13 4XY 0.00908 -0.03640 -0.00934 -0.04547 0.01949 14 4XZ -0.01178 0.02095 0.01574 0.03525 0.00048 15 4YZ -0.01900 0.02593 -0.01303 -0.01073 0.04667 16 2 C 1S 0.01133 0.00000 0.00663 0.00000 -0.00227 17 2S -0.39955 0.00000 -0.60351 0.00000 -0.37058 18 2PX -0.20098 0.00000 -0.04514 0.00000 0.16410 19 2PY 0.24272 0.00000 -0.20527 0.00000 -0.01830 20 2PZ 0.00000 -0.38236 0.00000 0.05944 0.00000 21 3S 1.36179 0.00000 1.27298 0.00000 0.76276 22 3PX 1.59785 0.00000 -0.32664 0.00000 -0.06112 23 3PY -1.14703 0.00000 0.53700 0.00000 0.06259 24 3PZ 0.00000 1.84801 0.00000 -0.79325 0.00000 25 4XX -0.07723 0.00000 -0.00238 0.00000 -0.00490 26 4YY 0.04418 0.00000 0.00697 0.00000 -0.04376 27 4ZZ 0.01828 0.00000 -0.05072 0.00000 0.00323 28 4XY -0.04193 0.00000 -0.01561 0.00000 0.07620 29 4XZ 0.00000 0.01410 0.00000 -0.04729 0.00000 30 4YZ 0.00000 -0.07617 0.00000 -0.05045 0.00000 31 3 C 1S 0.00292 0.01897 -0.02580 0.00263 -0.01754 32 2S -0.17298 -0.20718 -0.05050 0.04531 0.06910 33 2PX 0.45056 -0.39581 -0.32983 0.41933 0.27207 34 2PY -0.16914 0.04101 -0.15764 -0.03566 -0.19102 35 2PZ -0.02860 0.30775 0.12499 -0.27490 -0.26566 36 3S 0.94889 1.20412 -0.07703 -0.53412 -0.42726 37 3PX -1.35248 1.09492 0.56163 -1.25599 -0.69956 38 3PY 0.70382 -0.46736 0.07485 0.17498 0.26657 39 3PZ 0.32957 -0.81030 -0.67075 0.42668 0.36676 40 4XX 0.01485 -0.02686 -0.05617 0.08408 0.00350 41 4YY -0.00949 -0.03335 0.02658 -0.01259 0.01497 42 4ZZ -0.02092 0.05592 -0.00073 -0.07369 -0.02477 43 4XY 0.00908 0.03640 -0.00934 0.04547 0.01949 44 4XZ 0.01178 0.02095 -0.01574 0.03525 -0.00048 45 4YZ 0.01900 0.02593 0.01303 -0.01073 -0.04667 46 4 C 1S -0.00969 -0.01043 -0.00747 0.00228 -0.00935 47 2S -0.10504 0.10803 -0.17079 0.05358 -0.02542 48 2PX -0.41131 -0.44791 0.09479 -0.41022 0.09186 49 2PY -0.12122 -0.00598 0.07358 0.01041 0.12658 50 2PZ -0.16031 -0.22445 -0.18508 -0.29245 -0.12657 51 3S 0.15548 -0.51480 0.15624 -0.43134 -0.05114 52 3PX 1.39623 1.00872 -0.10309 1.14002 -0.05788 53 3PY 0.72990 -0.36343 0.31534 -0.23541 -0.24318 54 3PZ 0.43558 0.87099 0.02801 0.67058 0.06584 55 4XX -0.01353 0.02032 -0.02113 0.06407 -0.02618 56 4YY -0.02866 -0.00647 0.01862 -0.01232 0.00664 57 4ZZ 0.00690 -0.02084 -0.02502 -0.05615 0.01498 58 4XY 0.00371 -0.02860 -0.03087 -0.00402 -0.02055 59 4XZ -0.00970 0.03187 -0.02575 -0.00485 0.00260 60 4YZ -0.00587 -0.00808 -0.00314 0.01162 0.01178 61 5 C 1S 0.00502 0.00000 -0.02953 0.00000 -0.00823 62 2S -0.14865 0.00000 0.04409 0.00000 -0.20126 63 2PX 0.29632 0.00000 0.06724 0.00000 -0.25891 64 2PY 0.21102 0.00000 0.37409 0.00000 -0.26607 65 2PZ 0.00000 0.25334 0.00000 0.05530 0.00000 66 3S 0.27860 0.00000 -0.25356 0.00000 0.48723 67 3PX -1.32278 0.00000 -0.40807 0.00000 0.29001 68 3PY -0.44420 0.00000 -0.91556 0.00000 1.01738 69 3PZ 0.00000 -0.89405 0.00000 -0.57017 0.00000 70 4XX -0.01148 0.00000 -0.03463 0.00000 -0.03180 71 4YY 0.00551 0.00000 -0.02834 0.00000 0.01296 72 4ZZ -0.01301 0.00000 0.03824 0.00000 -0.00746 73 4XY -0.01182 0.00000 0.01472 0.00000 -0.03358 74 4XZ 0.00000 -0.00180 0.00000 0.03860 0.00000 75 4YZ 0.00000 -0.03095 0.00000 0.00998 0.00000 76 6 C 1S -0.00969 0.01043 -0.00747 -0.00228 -0.00935 77 2S -0.10504 -0.10803 -0.17079 -0.05358 -0.02542 78 2PX -0.41131 0.44791 0.09479 0.41022 0.09186 79 2PY -0.12122 0.00598 0.07358 -0.01041 0.12658 80 2PZ 0.16031 -0.22445 0.18508 -0.29245 0.12657 81 3S 0.15548 0.51480 0.15624 0.43134 -0.05114 82 3PX 1.39623 -1.00872 -0.10309 -1.14002 -0.05788 83 3PY 0.72990 0.36343 0.31534 0.23541 -0.24318 84 3PZ -0.43558 0.87099 -0.02801 0.67058 -0.06584 85 4XX -0.01353 -0.02032 -0.02113 -0.06407 -0.02618 86 4YY -0.02866 0.00647 0.01862 0.01232 0.00664 87 4ZZ 0.00690 0.02084 -0.02502 0.05615 0.01498 88 4XY 0.00371 0.02860 -0.03087 0.00402 -0.02055 89 4XZ 0.00970 0.03187 0.02575 -0.00485 -0.00260 90 4YZ 0.00587 -0.00808 0.00314 0.01162 -0.01178 91 7 H 1S -0.11564 -0.06044 -0.27566 0.06221 -0.12652 92 2S 0.42674 -0.79144 -0.00496 -0.89045 0.04912 93 8 H 1S -0.02160 -0.04569 -0.22419 -0.27832 -0.24035 94 2S -0.84142 0.39055 0.03635 0.72051 0.24390 95 9 H 1S -0.00401 0.00000 -0.23499 0.00000 -0.28151 96 2S -0.69893 0.00000 -0.26085 0.00000 0.35663 97 10 H 1S -0.09264 0.00000 -0.25740 0.00000 -0.09823 98 2S 0.15626 0.00000 0.70305 0.00000 -0.73359 99 11 H 1S -0.02160 0.04569 -0.22419 0.27832 -0.24035 100 2S -0.84142 -0.39055 0.03635 -0.72051 0.24390 101 12 H 1S -0.11564 0.06044 -0.27566 -0.06221 -0.12652 102 2S 0.42674 0.79144 -0.00496 0.89045 0.04912 103 13 H 1S 0.16103 -0.01537 -0.37243 0.38476 -0.08122 104 2S -0.79627 0.42372 0.56418 -1.02373 -0.33857 105 14 H 1S -0.08040 0.15016 -0.12332 -0.21828 -0.30753 106 2S 0.58181 -1.09633 -0.46365 0.97843 0.71133 107 15 C 1S -0.00773 0.00000 -0.02252 0.00000 -0.01099 108 2S 0.09496 0.00000 -0.05620 0.00000 0.08202 109 2PX -0.08929 0.00000 -0.05914 0.00000 0.23503 110 2PY -0.16825 0.00000 -0.07714 0.00000 0.46787 111 2PZ 0.00000 0.25544 0.00000 0.00689 0.00000 112 3S -1.43556 0.00000 0.33503 0.00000 -0.18112 113 3PX 0.76672 0.00000 0.18327 0.00000 -0.37122 114 3PY 0.20919 0.00000 -0.20474 0.00000 -0.87837 115 3PZ 0.00000 -1.02034 0.00000 0.16128 0.00000 116 4XX -0.01767 0.00000 -0.01095 0.00000 -0.02595 117 4YY -0.04056 0.00000 -0.07798 0.00000 0.10423 118 4ZZ 0.03357 0.00000 0.05915 0.00000 -0.06953 119 4XY 0.08811 0.00000 -0.01856 0.00000 -0.03365 120 4XZ 0.00000 -0.02799 0.00000 -0.03738 0.00000 121 4YZ 0.00000 -0.00994 0.00000 -0.01155 0.00000 122 16 H 1S -0.20998 0.00000 -0.44005 0.00000 0.36032 123 2S 0.36331 0.00000 0.25435 0.00000 -1.00897 124 17 H 1S 0.13020 0.08411 -0.02001 0.08608 -0.24853 125 2S -0.17467 -0.57148 -0.21382 -0.02342 0.57067 126 18 H 1S 0.13020 -0.08411 -0.02001 -0.08608 -0.24853 127 2S -0.17467 0.57148 -0.21382 0.02342 0.57067 128 19 H 1S 0.16103 0.01537 -0.37243 -0.38476 -0.08122 129 2S -0.79627 -0.42372 0.56418 1.02373 -0.33857 130 20 H 1S -0.08040 -0.15016 -0.12332 0.21828 -0.30753 131 2S 0.58181 1.09633 -0.46365 -0.97843 0.71133 71 72 73 74 75 V V V V V Eigenvalues -- 0.70154 0.71316 0.72585 0.75526 0.75778 1 1 C 1S 0.00156 -0.01588 0.01248 -0.00641 0.00757 2 2S 0.04883 0.24026 -0.25511 -0.00151 -0.61377 3 2PX 0.21918 -0.17657 0.20490 -0.26392 0.07424 4 2PY 0.04518 -0.01197 0.08889 -0.04595 0.15567 5 2PZ 0.22109 0.00634 -0.09702 0.09169 -0.18697 6 3S -0.08696 -0.18883 0.31175 -0.96795 1.11345 7 3PX -0.40986 0.17902 -0.61176 0.22535 -0.08573 8 3PY -0.45059 0.08443 -0.19343 0.44627 -0.39800 9 3PZ -0.62175 -0.27881 0.49971 0.03302 0.31205 10 4XX 0.00026 -0.01728 0.04094 0.01389 0.01503 11 4YY 0.00803 0.02870 -0.05064 0.02436 -0.05560 12 4ZZ -0.00336 0.01300 -0.03219 -0.06285 -0.04026 13 4XY 0.04592 -0.02833 0.07229 -0.04784 0.03459 14 4XZ -0.02642 -0.01127 -0.03393 0.03028 0.03980 15 4YZ 0.01877 0.02221 -0.04086 0.02616 -0.02496 16 2 C 1S 0.00206 0.01487 0.00000 0.00000 -0.02290 17 2S 0.32329 0.07605 0.00000 0.00000 -0.31712 18 2PX -0.03058 -0.01819 0.00000 0.00000 0.01791 19 2PY -0.14938 -0.10020 0.00000 0.00000 -0.02426 20 2PZ 0.00000 0.00000 0.01927 -0.33615 0.00000 21 3S -1.00294 -0.52508 0.00000 0.00000 0.42626 22 3PX 0.22269 0.31028 0.00000 0.00000 -0.06334 23 3PY 0.52340 -0.10652 0.00000 0.00000 0.23156 24 3PZ 0.00000 0.00000 0.45638 1.65688 0.00000 25 4XX -0.00159 0.00639 0.00000 0.00000 -0.04176 26 4YY 0.00270 0.00274 0.00000 0.00000 0.04150 27 4ZZ 0.01956 0.01292 0.00000 0.00000 -0.05444 28 4XY -0.03112 0.01717 0.00000 0.00000 0.01829 29 4XZ 0.00000 0.00000 -0.00661 -0.00449 0.00000 30 4YZ 0.00000 0.00000 0.07286 -0.04124 0.00000 31 3 C 1S 0.00156 -0.01588 -0.01248 0.00641 0.00757 32 2S 0.04883 0.24026 0.25511 0.00151 -0.61377 33 2PX 0.21918 -0.17657 -0.20490 0.26392 0.07424 34 2PY 0.04518 -0.01197 -0.08889 0.04595 0.15567 35 2PZ -0.22109 -0.00634 -0.09702 0.09169 0.18697 36 3S -0.08696 -0.18883 -0.31175 0.96795 1.11345 37 3PX -0.40986 0.17902 0.61176 -0.22535 -0.08573 38 3PY -0.45059 0.08443 0.19343 -0.44627 -0.39800 39 3PZ 0.62175 0.27881 0.49971 0.03302 -0.31205 40 4XX 0.00026 -0.01728 -0.04094 -0.01389 0.01503 41 4YY 0.00803 0.02870 0.05064 -0.02436 -0.05560 42 4ZZ -0.00336 0.01300 0.03219 0.06285 -0.04026 43 4XY 0.04592 -0.02833 -0.07229 0.04784 0.03459 44 4XZ 0.02642 0.01127 -0.03393 0.03028 -0.03980 45 4YZ -0.01877 -0.02221 -0.04086 0.02616 0.02496 46 4 C 1S -0.00996 0.01163 -0.00924 0.00012 -0.01160 47 2S 0.07920 -0.10748 0.15881 0.14279 -0.04136 48 2PX 0.25009 -0.45010 -0.24574 0.00735 0.12947 49 2PY 0.00312 -0.06514 0.03233 0.01703 0.06236 50 2PZ 0.11533 -0.17465 -0.18850 -0.00504 0.01674 51 3S 0.05241 0.11462 0.00785 -0.50362 -0.04888 52 3PX -0.51493 0.77326 0.21423 0.33079 -0.29133 53 3PY -0.32567 0.10454 0.19834 -0.39512 -0.15509 54 3PZ -0.47761 0.17749 0.26278 0.04945 -0.32390 55 4XX -0.01464 0.04983 0.03487 -0.01213 -0.00378 56 4YY 0.02257 -0.00013 0.04202 -0.00132 -0.01696 57 4ZZ 0.00142 -0.04980 -0.05052 0.03025 -0.00987 58 4XY -0.03566 0.05419 0.07385 -0.02843 -0.03930 59 4XZ -0.01799 -0.04513 -0.11216 0.03540 -0.03421 60 4YZ -0.00755 -0.00595 0.03597 -0.01651 -0.01600 61 5 C 1S 0.00000 -0.00712 0.00000 0.00000 -0.01599 62 2S -0.00230 0.09677 0.00000 0.00000 0.07057 63 2PX -0.31055 -0.46641 0.00000 0.00000 -0.26247 64 2PY -0.30834 -0.39938 0.00000 0.00000 -0.01746 65 2PZ 0.00000 0.00000 -0.18859 0.13669 0.00000 66 3S 0.23063 -0.07204 0.00000 0.00000 -0.03410 67 3PX 0.89080 0.79973 0.00000 0.00000 0.69246 68 3PY 0.75195 0.58384 0.00000 0.00000 0.01932 69 3PZ 0.00000 0.00000 0.70382 -0.76202 0.00000 70 4XX -0.06455 -0.10424 0.00000 0.00000 -0.07773 71 4YY 0.05190 0.08692 0.00000 0.00000 0.02442 72 4ZZ 0.02483 0.02774 0.00000 0.00000 0.05629 73 4XY -0.01465 0.01746 0.00000 0.00000 -0.01459 74 4XZ 0.00000 0.00000 0.00550 -0.00864 0.00000 75 4YZ 0.00000 0.00000 0.03874 -0.00513 0.00000 76 6 C 1S -0.00996 0.01163 0.00924 -0.00012 -0.01160 77 2S 0.07920 -0.10748 -0.15881 -0.14279 -0.04136 78 2PX 0.25009 -0.45010 0.24574 -0.00735 0.12947 79 2PY 0.00312 -0.06514 -0.03233 -0.01703 0.06236 80 2PZ -0.11533 0.17465 -0.18850 -0.00504 -0.01674 81 3S 0.05241 0.11462 -0.00785 0.50362 -0.04888 82 3PX -0.51493 0.77326 -0.21423 -0.33079 -0.29133 83 3PY -0.32567 0.10454 -0.19834 0.39512 -0.15509 84 3PZ 0.47761 -0.17749 0.26278 0.04945 0.32390 85 4XX -0.01464 0.04983 -0.03487 0.01213 -0.00378 86 4YY 0.02257 -0.00013 -0.04202 0.00132 -0.01696 87 4ZZ 0.00142 -0.04980 0.05052 -0.03025 -0.00987 88 4XY -0.03566 0.05419 -0.07385 0.02843 -0.03930 89 4XZ 0.01799 0.04513 -0.11216 0.03540 0.03421 90 4YZ 0.00755 0.00595 0.03597 -0.01651 0.01600 91 7 H 1S -0.01575 -0.20804 0.53234 -0.16631 -0.12841 92 2S -0.30637 0.58201 -0.86212 -0.07380 -0.16066 93 8 H 1S -0.19619 0.30980 -0.20436 0.08162 -0.17780 94 2S 0.45475 -0.92214 0.50896 -0.15287 0.30166 95 9 H 1S -0.30861 -0.34199 0.00000 0.00000 -0.39438 96 2S 0.87015 1.07395 0.00000 0.00000 0.84807 97 10 H 1S 0.14471 0.32288 0.00000 0.00000 -0.03904 98 2S -0.70512 -0.76876 0.00000 0.00000 -0.08009 99 11 H 1S -0.19619 0.30980 0.20436 -0.08162 -0.17780 100 2S 0.45475 -0.92214 -0.50896 0.15287 0.30166 101 12 H 1S -0.01575 -0.20804 -0.53234 0.16631 -0.12841 102 2S -0.30637 0.58201 0.86212 0.07380 -0.16066 103 13 H 1S 0.08813 -0.19949 -0.31837 0.11550 0.28578 104 2S -0.44647 0.39952 0.91806 -0.44722 -0.68458 105 14 H 1S -0.17409 -0.04245 0.04273 0.07420 0.22782 106 2S 0.56541 0.21242 0.11770 -0.23141 -0.64698 107 15 C 1S -0.00273 0.01614 0.00000 0.00000 0.01983 108 2S 0.33818 -0.25853 0.00000 0.00000 -0.81654 109 2PX -0.11671 -0.12107 0.00000 0.00000 -0.26776 110 2PY -0.53967 -0.05390 0.00000 0.00000 0.16382 111 2PZ 0.00000 0.00000 -0.29064 -0.42610 0.00000 112 3S -0.58750 0.38362 0.00000 0.00000 1.76183 113 3PX -0.02036 0.24599 0.00000 0.00000 0.42022 114 3PY 0.81484 0.11955 0.00000 0.00000 -0.35980 115 3PZ 0.00000 0.00000 0.41188 -0.26470 0.00000 116 4XX 0.06444 -0.02895 0.00000 0.00000 -0.07669 117 4YY -0.11317 -0.01274 0.00000 0.00000 -0.02100 118 4ZZ 0.10553 0.00986 0.00000 0.00000 -0.00243 119 4XY -0.01205 0.00961 0.00000 0.00000 0.03016 120 4XZ 0.00000 0.00000 0.08003 0.12584 0.00000 121 4YZ 0.00000 0.00000 0.03159 0.20504 0.00000 122 16 H 1S -0.59532 0.10796 0.00000 0.00000 0.31010 123 2S 1.39594 -0.04263 0.00000 0.00000 -0.78266 124 17 H 1S 0.19603 0.15587 -0.26980 -0.69271 0.28891 125 2S -0.29423 -0.29830 0.52031 0.72174 -0.62200 126 18 H 1S 0.19603 0.15587 0.26980 0.69271 0.28891 127 2S -0.29423 -0.29830 -0.52031 -0.72174 -0.62200 128 19 H 1S 0.08813 -0.19949 0.31837 -0.11550 0.28578 129 2S -0.44647 0.39952 -0.91806 0.44722 -0.68458 130 20 H 1S -0.17409 -0.04245 -0.04273 -0.07420 0.22782 131 2S 0.56541 0.21242 -0.11770 0.23141 -0.64698 76 77 78 79 80 V V V V V Eigenvalues -- 0.77357 0.77647 0.79084 0.79911 0.80016 1 1 C 1S 0.00553 -0.01470 0.00136 -0.00685 0.01558 2 2S -0.29087 -0.09688 -0.46196 0.05478 -0.61295 3 2PX 0.04933 -0.07457 0.00925 -0.08089 0.14712 4 2PY 0.11204 -0.06895 0.12167 -0.07767 0.19955 5 2PZ -0.17193 -0.11925 -0.21563 0.09523 -0.19136 6 3S -0.14305 -0.16917 1.22804 -0.01664 1.23150 7 3PX -0.62246 0.08520 0.06183 0.22388 -0.36603 8 3PY 0.05782 0.44846 -0.14060 0.22660 -0.28838 9 3PZ 0.40883 0.78911 0.54949 -0.32525 0.25993 10 4XX 0.00484 -0.00416 -0.02668 -0.01197 0.02709 11 4YY -0.05768 -0.01160 -0.02016 0.03272 -0.04005 12 4ZZ -0.00528 -0.03519 -0.00297 -0.00635 -0.04885 13 4XY -0.05865 0.02899 0.00062 -0.02112 -0.01642 14 4XZ 0.07829 -0.00774 0.04417 -0.01803 0.06801 15 4YZ -0.05028 -0.02252 -0.02764 0.02391 -0.00919 16 2 C 1S 0.00000 -0.02828 0.00187 -0.00228 0.00000 17 2S 0.00000 -0.71445 -0.04465 0.04021 0.00000 18 2PX 0.00000 0.02845 0.02115 -0.03844 0.00000 19 2PY 0.00000 0.05354 -0.06985 0.04273 0.00000 20 2PZ -0.29754 0.00000 0.00000 0.00000 -0.08721 21 3S 0.00000 2.32250 -0.23743 -0.37133 0.00000 22 3PX 0.00000 -0.71926 -0.44602 0.28795 0.00000 23 3PY 0.00000 0.14474 0.41286 -0.23164 0.00000 24 3PZ 1.68295 0.00000 0.00000 0.00000 0.39554 25 4XX 0.00000 -0.05133 0.03637 -0.00765 0.00000 26 4YY 0.00000 -0.00866 -0.00288 -0.02004 0.00000 27 4ZZ 0.00000 -0.02582 -0.04242 0.01859 0.00000 28 4XY 0.00000 0.01975 -0.00187 0.02053 0.00000 29 4XZ 0.02716 0.00000 0.00000 0.00000 0.04261 30 4YZ -0.01750 0.00000 0.00000 0.00000 -0.02664 31 3 C 1S -0.00553 -0.01470 0.00136 -0.00685 -0.01558 32 2S 0.29087 -0.09688 -0.46196 0.05478 0.61295 33 2PX -0.04933 -0.07457 0.00925 -0.08089 -0.14712 34 2PY -0.11204 -0.06895 0.12167 -0.07767 -0.19955 35 2PZ -0.17193 0.11925 0.21563 -0.09523 -0.19136 36 3S 0.14305 -0.16917 1.22804 -0.01664 -1.23150 37 3PX 0.62246 0.08520 0.06183 0.22388 0.36603 38 3PY -0.05782 0.44846 -0.14060 0.22660 0.28838 39 3PZ 0.40883 -0.78911 -0.54949 0.32525 0.25993 40 4XX -0.00484 -0.00416 -0.02668 -0.01197 -0.02709 41 4YY 0.05768 -0.01160 -0.02016 0.03272 0.04005 42 4ZZ 0.00528 -0.03519 -0.00297 -0.00635 0.04885 43 4XY 0.05865 0.02899 0.00062 -0.02112 0.01642 44 4XZ 0.07829 0.00774 -0.04417 0.01803 0.06801 45 4YZ -0.05028 0.02252 0.02764 -0.02391 -0.00919 46 4 C 1S -0.01525 0.00165 -0.00806 -0.01317 0.01743 47 2S 0.52786 -0.70813 0.34771 0.27565 -0.45722 48 2PX 0.21694 0.10096 -0.07441 0.11318 -0.12414 49 2PY 0.16343 -0.27339 0.01308 0.08464 -0.15191 50 2PZ -0.30964 0.29299 -0.15171 -0.07852 0.12900 51 3S -1.16533 1.53310 -1.00754 -0.78675 0.93738 52 3PX -0.55631 -0.22104 0.18169 -0.23382 0.32679 53 3PY -0.33536 0.94305 0.16210 -0.08166 0.17643 54 3PZ 0.88947 -0.39440 0.09516 0.15784 -0.05362 55 4XX -0.04249 -0.03177 0.01202 -0.02668 0.01368 56 4YY 0.08069 -0.06591 0.02683 0.04051 -0.03067 57 4ZZ 0.03218 -0.00417 -0.01413 0.00153 -0.02255 58 4XY -0.07350 -0.01466 0.01934 0.01903 -0.01025 59 4XZ 0.02261 0.03320 -0.04630 0.01314 0.07179 60 4YZ 0.05354 -0.08812 -0.02566 0.00198 -0.01733 61 5 C 1S 0.00000 0.00017 0.01100 0.02522 0.00000 62 2S 0.00000 -0.36750 -0.47902 -0.87577 0.00000 63 2PX 0.00000 0.09990 0.04059 0.37074 0.00000 64 2PY 0.00000 -0.28087 -0.27305 -0.28143 0.00000 65 2PZ -0.00056 0.00000 0.00000 0.00000 0.03996 66 3S 0.00000 0.25830 1.28170 1.98497 0.00000 67 3PX 0.00000 -0.45494 0.07042 -0.61973 0.00000 68 3PY 0.00000 0.25406 0.15458 0.54269 0.00000 69 3PZ 0.30771 0.00000 0.00000 0.00000 -0.15937 70 4XX 0.00000 -0.07616 -0.07569 0.02279 0.00000 71 4YY 0.00000 0.10978 0.05837 -0.00298 0.00000 72 4ZZ 0.00000 -0.10790 -0.02903 -0.11399 0.00000 73 4XY 0.00000 -0.00710 0.03511 0.05180 0.00000 74 4XZ -0.04060 0.00000 0.00000 0.00000 0.02937 75 4YZ -0.04098 0.00000 0.00000 0.00000 -0.03432 76 6 C 1S 0.01525 0.00165 -0.00806 -0.01317 -0.01743 77 2S -0.52786 -0.70813 0.34771 0.27565 0.45722 78 2PX -0.21694 0.10096 -0.07441 0.11318 0.12414 79 2PY -0.16343 -0.27339 0.01308 0.08464 0.15191 80 2PZ -0.30964 -0.29299 0.15171 0.07852 0.12900 81 3S 1.16533 1.53310 -1.00754 -0.78675 -0.93738 82 3PX 0.55631 -0.22104 0.18169 -0.23382 -0.32679 83 3PY 0.33536 0.94305 0.16210 -0.08166 -0.17643 84 3PZ 0.88947 0.39440 -0.09516 -0.15784 -0.05362 85 4XX 0.04249 -0.03177 0.01202 -0.02668 -0.01368 86 4YY -0.08069 -0.06591 0.02683 0.04051 0.03067 87 4ZZ -0.03218 -0.00417 -0.01413 0.00153 0.02255 88 4XY 0.07350 -0.01466 0.01934 0.01903 0.01025 89 4XZ 0.02261 -0.03320 0.04630 -0.01314 0.07179 90 4YZ 0.05354 0.08812 0.02566 -0.00198 -0.01733 91 7 H 1S 0.10795 0.32644 -0.32440 -0.15687 -0.43461 92 2S -0.68032 -1.23051 0.56274 0.28735 0.54014 93 8 H 1S 0.46618 0.05837 -0.06770 -0.19215 -0.24491 94 2S -1.22045 -0.39993 0.03886 0.51977 0.65306 95 9 H 1S 0.00000 -0.11156 0.08971 0.54063 0.00000 96 2S 0.00000 -0.12045 -0.09736 -1.28102 0.00000 97 10 H 1S 0.00000 0.42956 0.48510 0.44326 0.00000 98 2S 0.00000 -0.90699 -0.85783 -1.05860 0.00000 99 11 H 1S -0.46618 0.05837 -0.06770 -0.19215 0.24491 100 2S 1.22045 -0.39993 0.03886 0.51977 -0.65306 101 12 H 1S -0.10795 0.32644 -0.32440 -0.15687 0.43461 102 2S 0.68032 -1.23051 0.56274 0.28735 -0.54014 103 13 H 1S -0.06589 -0.04414 0.10818 -0.14104 -0.34682 104 2S 0.36391 0.13815 -0.26390 0.33354 0.94755 105 14 H 1S -0.36134 -0.08967 0.27673 -0.13674 -0.38616 106 2S 0.55413 -0.22363 -0.94716 0.33613 0.71782 107 15 C 1S 0.00000 -0.01456 -0.03140 0.01325 0.00000 108 2S 0.00000 -0.00946 0.51567 -0.66644 0.00000 109 2PX 0.00000 -0.00077 0.31779 -0.28112 0.00000 110 2PY 0.00000 -0.01682 0.01610 0.02681 0.00000 111 2PZ 0.04278 0.00000 0.00000 0.00000 -0.04607 112 3S 0.00000 0.05547 -0.82723 1.47938 0.00000 113 3PX 0.00000 0.08943 -0.81518 0.62773 0.00000 114 3PY 0.00000 -0.01458 -0.15126 -0.06422 0.00000 115 3PZ -0.66974 0.00000 0.00000 0.00000 -0.16247 116 4XX 0.00000 -0.01775 0.05020 -0.06092 0.00000 117 4YY 0.00000 0.01969 0.02029 -0.05620 0.00000 118 4ZZ 0.00000 -0.00854 -0.01761 0.03689 0.00000 119 4XY 0.00000 0.01377 -0.05763 0.00682 0.00000 120 4XZ -0.06317 0.00000 0.00000 0.00000 -0.01228 121 4YZ 0.00504 0.00000 0.00000 0.00000 0.03092 122 16 H 1S 0.00000 -0.06864 -0.29912 0.11955 0.00000 123 2S 0.00000 -0.05392 0.27570 -0.35219 0.00000 124 17 H 1S 0.09750 -0.11114 -0.38423 0.30309 -0.05770 125 2S -0.54193 0.05998 0.80599 -0.82042 -0.07356 126 18 H 1S -0.09750 -0.11114 -0.38423 0.30309 0.05770 127 2S 0.54193 0.05998 0.80599 -0.82042 0.07356 128 19 H 1S 0.06589 -0.04414 0.10818 -0.14104 0.34682 129 2S -0.36391 0.13815 -0.26390 0.33354 -0.94755 130 20 H 1S 0.36134 -0.08967 0.27673 -0.13674 0.38616 131 2S -0.55413 -0.22363 -0.94716 0.33613 -0.71782 81 82 83 84 85 V V V V V Eigenvalues -- 0.88153 0.96243 1.02808 1.02847 1.11357 1 1 C 1S 0.02098 -0.00629 0.02180 -0.01807 0.05707 2 2S 0.55022 0.04100 0.27148 -0.13859 0.74060 3 2PX -0.11123 0.12308 0.18114 0.09038 0.07944 4 2PY 0.02726 -0.00785 -0.06824 -0.05431 -0.04670 5 2PZ -0.07321 -0.08682 0.30185 0.08003 0.05676 6 3S -1.05751 0.73867 -2.39892 -0.17529 -3.02663 7 3PX 0.00469 -1.16758 -2.16988 0.10160 -0.80937 8 3PY 0.57121 0.10513 0.59164 0.79345 -0.24513 9 3PZ 0.61922 -0.80014 -0.44550 0.98689 -0.27747 10 4XX -0.00261 -0.04934 -0.07644 0.01163 0.03856 11 4YY 0.08380 -0.01085 0.01394 0.00110 0.08434 12 4ZZ 0.01075 0.06244 0.08775 -0.03682 -0.02819 13 4XY 0.05580 -0.17015 -0.09151 0.08553 -0.00246 14 4XZ -0.05965 0.01905 0.06541 0.05264 0.07657 15 4YZ -0.07394 -0.02149 -0.14959 0.08100 -0.01366 16 2 C 1S -0.02144 -0.00307 0.00000 -0.03160 -0.07855 17 2S -0.13631 -0.12923 0.00000 -0.76473 -1.21386 18 2PX -0.04553 -0.25786 0.00000 0.24791 -0.13209 19 2PY 0.24891 0.07957 0.00000 -0.14855 -0.16128 20 2PZ 0.00000 0.00000 -0.22348 0.00000 0.00000 21 3S 2.05867 -0.12884 0.00000 1.39331 5.03797 22 3PX -0.19952 2.13664 0.00000 -2.60743 1.35859 23 3PY -0.57168 -0.37668 0.00000 1.00356 0.46596 24 3PZ 0.00000 0.00000 2.92573 0.00000 0.00000 25 4XX -0.08399 -0.03096 0.00000 0.06103 -0.02731 26 4YY 0.06599 -0.07189 0.00000 -0.11192 0.10930 27 4ZZ 0.00480 0.06430 0.00000 -0.03020 -0.12228 28 4XY -0.05471 0.03681 0.00000 0.17176 0.20024 29 4XZ 0.00000 0.00000 0.01067 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.02443 0.00000 0.00000 31 3 C 1S 0.02098 -0.00629 -0.02180 -0.01807 0.05707 32 2S 0.55022 0.04100 -0.27148 -0.13859 0.74060 33 2PX -0.11123 0.12308 -0.18114 0.09038 0.07944 34 2PY 0.02726 -0.00785 0.06824 -0.05431 -0.04670 35 2PZ 0.07321 0.08682 0.30185 -0.08003 -0.05676 36 3S -1.05751 0.73867 2.39892 -0.17529 -3.02663 37 3PX 0.00469 -1.16758 2.16988 0.10160 -0.80937 38 3PY 0.57121 0.10513 -0.59164 0.79345 -0.24513 39 3PZ -0.61922 0.80014 -0.44550 -0.98689 0.27747 40 4XX -0.00261 -0.04934 0.07644 0.01163 0.03856 41 4YY 0.08380 -0.01085 -0.01394 0.00110 0.08434 42 4ZZ 0.01075 0.06244 -0.08775 -0.03682 -0.02819 43 4XY 0.05580 -0.17015 0.09151 0.08553 -0.00246 44 4XZ 0.05965 -0.01905 0.06541 -0.05264 -0.07657 45 4YZ 0.07394 0.02149 -0.14959 -0.08100 0.01366 46 4 C 1S 0.00346 0.00919 -0.01887 0.04717 -0.01507 47 2S 0.49147 0.28070 -0.23752 0.65551 -0.21673 48 2PX 0.01683 -0.01605 0.18452 -0.00922 0.11928 49 2PY -0.06438 -0.01677 -0.10135 -0.08727 -0.02015 50 2PZ -0.05473 0.17104 0.18001 -0.00722 0.12040 51 3S -0.70296 -0.46901 1.40488 -1.56341 1.25179 52 3PX 0.35657 0.63335 -1.70701 -0.45689 -0.55289 53 3PY 0.73261 -0.11514 0.62668 0.79677 -0.58716 54 3PZ 0.60845 -0.39148 0.14379 0.46827 -0.64911 55 4XX -0.06286 -0.09155 0.09716 0.06302 0.02618 56 4YY 0.06272 0.00253 -0.00579 0.02785 0.06003 57 4ZZ 0.07975 0.12278 -0.12770 0.02731 -0.08245 58 4XY -0.07204 0.10853 -0.03496 -0.04238 -0.02756 59 4XZ -0.04624 0.00508 -0.02624 -0.00868 -0.03755 60 4YZ -0.10425 -0.00042 0.11671 0.01034 0.00674 61 5 C 1S 0.02845 -0.01369 0.00000 0.05370 0.02321 62 2S 0.60026 0.09109 0.00000 0.90763 0.40038 63 2PX 0.10583 -0.03494 0.00000 0.08112 0.05134 64 2PY 0.17699 -0.33818 0.00000 0.00411 -0.17484 65 2PZ 0.00000 0.00000 -0.01916 0.00000 0.00000 66 3S -1.71587 1.09125 0.00000 -2.40453 -0.70838 67 3PX -0.99658 -0.06131 0.00000 0.01256 0.59011 68 3PY -1.12621 0.88001 0.00000 -0.20798 0.56322 69 3PZ 0.00000 0.00000 1.81513 0.00000 0.00000 70 4XX -0.09793 0.08158 0.00000 0.00287 0.02546 71 4YY 0.15885 -0.01800 0.00000 0.08097 -0.08268 72 4ZZ 0.03217 -0.04236 0.00000 0.06988 0.10748 73 4XY -0.06241 -0.17580 0.00000 0.00163 0.14170 74 4XZ 0.00000 0.00000 0.03607 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.01086 0.00000 0.00000 76 6 C 1S 0.00346 0.00919 0.01887 0.04717 -0.01507 77 2S 0.49147 0.28070 0.23752 0.65551 -0.21673 78 2PX 0.01683 -0.01605 -0.18452 -0.00922 0.11928 79 2PY -0.06438 -0.01677 0.10135 -0.08727 -0.02015 80 2PZ 0.05473 -0.17104 0.18001 0.00722 -0.12040 81 3S -0.70296 -0.46901 -1.40488 -1.56341 1.25179 82 3PX 0.35657 0.63335 1.70701 -0.45689 -0.55289 83 3PY 0.73261 -0.11514 -0.62668 0.79677 -0.58716 84 3PZ -0.60845 0.39148 0.14379 -0.46827 0.64911 85 4XX -0.06286 -0.09155 -0.09716 0.06302 0.02618 86 4YY 0.06272 0.00253 0.00579 0.02785 0.06003 87 4ZZ 0.07975 0.12278 0.12770 0.02731 -0.08245 88 4XY -0.07204 0.10853 0.03496 -0.04238 -0.02756 89 4XZ 0.04624 -0.00508 -0.02624 0.00868 0.03755 90 4YZ 0.10425 0.00042 0.11671 -0.01034 -0.00674 91 7 H 1S 0.11890 0.18354 0.19881 0.12160 -0.22256 92 2S 0.27351 -0.09148 0.42623 0.18784 -0.40111 93 8 H 1S -0.34170 -0.16172 -0.25753 0.27893 0.02026 94 2S 0.32578 -0.05379 -0.27477 0.28414 0.12181 95 9 H 1S -0.32643 -0.16703 0.00000 0.22516 0.31490 96 2S 0.11694 0.08121 0.00000 0.41562 0.20615 97 10 H 1S 0.50081 -0.19513 0.00000 0.18293 0.02954 98 2S 0.47356 -0.52315 0.00000 0.41701 -0.03867 99 11 H 1S -0.34170 -0.16172 0.25753 0.27893 0.02026 100 2S 0.32578 -0.05379 0.27477 0.28414 0.12181 101 12 H 1S 0.11890 0.18354 -0.19881 0.12160 -0.22256 102 2S 0.27351 -0.09148 -0.42623 0.18784 -0.40111 103 13 H 1S 0.03401 -0.37805 0.32283 0.08952 0.10022 104 2S 0.34554 -0.19624 0.24739 -0.06181 0.04195 105 14 H 1S 0.02944 0.36278 -0.42017 -0.21994 0.39071 106 2S 0.13051 0.14287 -0.72990 -0.01351 0.61277 107 15 C 1S 0.01459 -0.03502 0.00000 -0.06747 0.05636 108 2S 0.20879 -0.67145 0.00000 -0.99054 0.72185 109 2PX 0.00509 0.22565 0.00000 -0.02015 0.08288 110 2PY 0.13961 -0.05453 0.00000 -0.03567 -0.02546 111 2PZ 0.00000 0.00000 -0.23634 0.00000 0.00000 112 3S -0.80982 0.18802 0.00000 3.80873 -3.63006 113 3PX 0.27699 0.16526 0.00000 -0.73327 0.69704 114 3PY -0.11265 -0.43759 0.00000 -0.04628 -0.69702 115 3PZ 0.00000 0.00000 -0.10737 0.00000 0.00000 116 4XX 0.03139 -0.10450 0.00000 -0.10240 -0.12403 117 4YY 0.03970 -0.02643 0.00000 -0.05391 0.12201 118 4ZZ -0.03632 0.00691 0.00000 0.03384 0.08768 119 4XY 0.10242 -0.00354 0.00000 -0.16013 -0.02172 120 4XZ 0.00000 0.00000 -0.02973 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.03545 0.00000 0.00000 122 16 H 1S 0.18597 -0.24097 0.00000 -0.38659 0.09075 123 2S -0.20618 -0.35230 0.00000 -0.37118 0.05926 124 17 H 1S 0.04014 -0.09205 -0.06980 -0.17549 0.25471 125 2S 0.09967 -0.08300 0.04400 -0.39559 0.42018 126 18 H 1S 0.04014 -0.09205 0.06980 -0.17549 0.25471 127 2S 0.09967 -0.08300 -0.04400 -0.39559 0.42018 128 19 H 1S 0.03401 -0.37805 -0.32283 0.08952 0.10022 129 2S 0.34554 -0.19624 -0.24739 -0.06181 0.04195 130 20 H 1S 0.02944 0.36278 0.42017 -0.21994 0.39071 131 2S 0.13051 0.14287 0.72990 -0.01351 0.61277 86 87 88 89 90 V V V V V Eigenvalues -- 1.13317 1.19745 1.22152 1.34603 1.38132 1 1 C 1S 0.02448 0.02771 0.03535 0.07879 0.01517 2 2S 0.34395 0.42431 0.88200 1.05150 0.39146 3 2PX 0.04109 0.09588 -0.05135 0.01185 0.05522 4 2PY 0.11033 -0.07743 0.16649 0.10443 0.08492 5 2PZ -0.06135 0.06851 -0.20953 0.00205 -0.13282 6 3S -1.17027 -1.64311 -1.94978 -4.04924 -0.07767 7 3PX -0.26581 -0.07784 0.05135 0.61497 -0.64118 8 3PY 0.29802 -0.41712 0.18365 -0.70927 0.04966 9 3PZ 0.25144 0.04349 0.89569 1.15023 -0.09802 10 4XX -0.01608 -0.05466 0.04811 0.08515 -0.07789 11 4YY 0.06529 0.01444 0.04379 -0.02806 0.00912 12 4ZZ -0.00218 0.09410 0.00889 0.00079 0.10100 13 4XY -0.11060 0.09895 0.01211 -0.02777 0.13670 14 4XZ 0.14719 -0.02996 -0.08417 0.01172 0.05662 15 4YZ 0.26888 -0.18812 -0.14945 0.07271 0.07789 16 2 C 1S 0.00000 0.00458 0.00000 0.00903 0.00815 17 2S 0.00000 0.06266 0.00000 0.25549 0.25539 18 2PX 0.00000 0.06987 0.00000 0.15701 -0.14398 19 2PY 0.00000 -0.11665 0.00000 0.04364 0.17171 20 2PZ -0.08682 0.00000 -0.12380 0.00000 0.00000 21 3S 0.00000 -0.69435 0.00000 0.23529 0.03599 22 3PX 0.00000 -1.34765 0.00000 -3.57526 1.11642 23 3PY 0.00000 0.94596 0.00000 1.18141 -0.63807 24 3PZ 1.05802 0.00000 1.41980 0.00000 0.00000 25 4XX 0.00000 -0.19967 0.00000 -0.02963 0.14599 26 4YY 0.00000 0.29608 0.00000 -0.08596 -0.13653 27 4ZZ 0.00000 -0.08725 0.00000 0.12401 -0.00588 28 4XY 0.00000 -0.35134 0.00000 0.12741 0.16522 29 4XZ -0.16387 0.00000 0.07481 0.00000 0.00000 30 4YZ -0.35678 0.00000 0.07924 0.00000 0.00000 31 3 C 1S -0.02448 0.02771 -0.03535 0.07879 0.01517 32 2S -0.34395 0.42431 -0.88200 1.05150 0.39146 33 2PX -0.04109 0.09588 0.05135 0.01185 0.05522 34 2PY -0.11033 -0.07743 -0.16649 0.10443 0.08492 35 2PZ -0.06135 -0.06851 -0.20953 -0.00205 0.13282 36 3S 1.17027 -1.64311 1.94978 -4.04924 -0.07767 37 3PX 0.26581 -0.07784 -0.05135 0.61497 -0.64118 38 3PY -0.29802 -0.41712 -0.18365 -0.70927 0.04966 39 3PZ 0.25144 -0.04349 0.89569 -1.15023 0.09802 40 4XX 0.01608 -0.05466 -0.04811 0.08515 -0.07789 41 4YY -0.06529 0.01444 -0.04379 -0.02806 0.00912 42 4ZZ 0.00218 0.09410 -0.00889 0.00079 0.10100 43 4XY 0.11060 0.09895 -0.01211 -0.02777 0.13670 44 4XZ 0.14719 0.02996 -0.08417 -0.01172 -0.05662 45 4YZ 0.26888 0.18812 -0.14945 -0.07271 -0.07789 46 4 C 1S -0.04535 -0.00866 -0.06044 -0.04856 0.02931 47 2S -0.56313 -0.09046 -1.09766 -0.51423 0.22940 48 2PX 0.07476 0.06229 -0.06125 0.05074 -0.03798 49 2PY 0.04296 -0.05577 0.16305 -0.04008 -0.07004 50 2PZ -0.05957 0.05678 -0.21455 -0.07454 -0.07370 51 3S 1.73790 0.48607 2.37267 1.90189 -1.40158 52 3PX -0.34533 -0.37919 0.23334 -0.40684 1.08016 53 3PY 0.22487 -0.58954 0.00603 -0.58329 -0.14681 54 3PZ 0.12027 -0.51832 0.78397 -0.12192 -0.17686 55 4XX 0.02730 0.04285 -0.03030 -0.08668 0.16363 56 4YY -0.07664 0.02020 -0.03115 -0.04033 0.01558 57 4ZZ -0.03054 -0.07729 -0.08017 0.09797 -0.16434 58 4XY -0.03381 -0.08308 0.00079 0.15041 -0.21511 59 4XZ -0.14820 -0.05955 0.10422 0.00435 0.04836 60 4YZ -0.22390 -0.01934 0.15882 -0.06409 0.11606 61 5 C 1S 0.00000 -0.00905 0.00000 -0.01533 -0.08397 62 2S 0.00000 -0.12158 0.00000 -0.49013 -1.21707 63 2PX 0.00000 -0.02385 0.00000 -0.08536 0.03425 64 2PY 0.00000 -0.12867 0.00000 0.35783 0.09477 65 2PZ -0.05174 0.00000 0.02428 0.00000 0.00000 66 3S 0.00000 0.61798 0.00000 0.13870 3.91420 67 3PX 0.00000 0.72747 0.00000 -0.01071 -0.25060 68 3PY 0.00000 0.50426 0.00000 -0.69364 -0.89059 69 3PZ 0.97422 0.00000 0.93178 0.00000 0.00000 70 4XX 0.00000 -0.04431 0.00000 0.07386 -0.19970 71 4YY 0.00000 -0.11164 0.00000 0.07599 -0.11862 72 4ZZ 0.00000 0.12276 0.00000 -0.18314 0.22338 73 4XY 0.00000 0.14000 0.00000 -0.15737 0.31802 74 4XZ 0.19367 0.00000 -0.07360 0.00000 0.00000 75 4YZ 0.18062 0.00000 -0.14502 0.00000 0.00000 76 6 C 1S 0.04535 -0.00866 0.06044 -0.04856 0.02931 77 2S 0.56313 -0.09046 1.09766 -0.51423 0.22940 78 2PX -0.07476 0.06229 0.06125 0.05074 -0.03798 79 2PY -0.04296 -0.05577 -0.16305 -0.04008 -0.07004 80 2PZ -0.05957 -0.05678 -0.21455 0.07454 0.07370 81 3S -1.73790 0.48607 -2.37267 1.90189 -1.40158 82 3PX 0.34533 -0.37919 -0.23334 -0.40684 1.08016 83 3PY -0.22487 -0.58954 -0.00603 -0.58329 -0.14681 84 3PZ 0.12027 0.51832 0.78397 0.12192 0.17686 85 4XX -0.02730 0.04285 0.03030 -0.08668 0.16363 86 4YY 0.07664 0.02020 0.03115 -0.04033 0.01558 87 4ZZ 0.03054 -0.07729 0.08017 0.09797 -0.16434 88 4XY 0.03381 -0.08308 -0.00079 0.15041 -0.21511 89 4XZ -0.14820 0.05955 0.10422 -0.00435 -0.04836 90 4YZ -0.22390 0.01934 0.15882 0.06409 -0.11606 91 7 H 1S 0.24427 -0.10108 0.10399 -0.31038 0.31314 92 2S 0.20464 -0.23610 -0.11074 -0.24462 0.30574 93 8 H 1S 0.18391 0.09534 0.26183 -0.06676 -0.05394 94 2S 0.12690 0.10697 0.43696 0.01454 -0.27126 95 9 H 1S 0.00000 0.15991 0.00000 -0.11688 -0.41242 96 2S 0.00000 0.20810 0.00000 -0.18791 -0.62847 97 10 H 1S 0.00000 -0.08964 0.00000 -0.03251 -0.13948 98 2S 0.00000 -0.24383 0.00000 0.41758 -0.06743 99 11 H 1S -0.18391 0.09534 -0.26183 -0.06676 -0.05394 100 2S -0.12690 0.10697 -0.43696 0.01454 -0.27126 101 12 H 1S -0.24427 -0.10108 -0.10399 -0.31038 0.31314 102 2S -0.20464 -0.23610 0.11074 -0.24462 0.30574 103 13 H 1S -0.15038 0.06256 -0.17165 0.45584 -0.06643 104 2S -0.12652 0.08274 -0.36454 0.43981 -0.13354 105 14 H 1S -0.14924 0.03738 -0.01375 0.12952 0.16775 106 2S -0.10759 0.14761 0.08956 -0.11632 0.08419 107 15 C 1S 0.00000 -0.06645 0.00000 -0.08263 -0.00732 108 2S 0.00000 -1.05012 0.00000 -0.90900 -0.32727 109 2PX 0.00000 0.15836 0.00000 -0.08143 0.15454 110 2PY 0.00000 0.07529 0.00000 -0.01983 -0.06743 111 2PZ -0.02787 0.00000 -0.10068 0.00000 0.00000 112 3S 0.00000 3.45809 0.00000 4.51292 -0.18604 113 3PX 0.00000 -0.90457 0.00000 -1.29802 0.07508 114 3PY 0.00000 -0.00886 0.00000 0.32992 -0.11332 115 3PZ -0.21752 0.00000 -0.19637 0.00000 0.00000 116 4XX 0.00000 0.16407 0.00000 -0.11114 -0.12414 117 4YY 0.00000 -0.06833 0.00000 0.03101 0.06304 118 4ZZ 0.00000 -0.19714 0.00000 0.01366 0.04451 119 4XY 0.00000 0.31174 0.00000 -0.14198 -0.15513 120 4XZ -0.00680 0.00000 -0.10270 0.00000 0.00000 121 4YZ -0.03128 0.00000 0.14316 0.00000 0.00000 122 16 H 1S 0.00000 -0.19848 0.00000 -0.34590 -0.08991 123 2S 0.00000 -0.47640 0.00000 -0.28978 -0.17416 124 17 H 1S -0.04503 -0.27526 -0.06209 -0.24821 -0.01069 125 2S -0.04434 -0.20261 -0.00347 -0.23077 0.02300 126 18 H 1S 0.04503 -0.27526 0.06209 -0.24821 -0.01069 127 2S 0.04434 -0.20261 0.00347 -0.23077 0.02300 128 19 H 1S 0.15038 0.06256 0.17165 0.45584 -0.06643 129 2S 0.12652 0.08274 0.36454 0.43981 -0.13354 130 20 H 1S 0.14924 0.03738 0.01375 0.12952 0.16775 131 2S 0.10759 0.14761 -0.08956 -0.11632 0.08419 91 92 93 94 95 V V V V V Eigenvalues -- 1.41249 1.49197 1.49748 1.54080 1.60861 1 1 C 1S -0.01523 -0.00261 -0.03764 -0.04427 -0.08262 2 2S -0.21448 -0.05166 -0.43331 -0.20835 -0.90480 3 2PX 0.02314 -0.09263 -0.08623 0.00138 0.13470 4 2PY 0.05606 0.02406 0.04501 0.11756 -0.15113 5 2PZ 0.07959 0.03712 -0.04326 0.05137 -0.13150 6 3S 0.27780 -0.15664 1.74363 1.37913 4.48932 7 3PX -0.45719 0.45291 0.59136 0.23707 0.66704 8 3PY 0.58330 0.38152 0.19468 -0.09196 0.28239 9 3PZ 0.23312 0.41823 0.19971 -0.22787 -0.62298 10 4XX -0.16726 0.01740 0.18261 0.00986 -0.07126 11 4YY -0.01381 0.10428 -0.00138 -0.25250 0.22317 12 4ZZ 0.15402 -0.11061 -0.19447 0.18285 -0.13264 13 4XY 0.17727 0.00753 -0.32582 0.07009 0.02751 14 4XZ 0.13269 -0.13408 -0.06620 0.08035 0.16692 15 4YZ 0.18154 -0.31905 -0.01164 0.16923 0.02567 16 2 C 1S 0.00000 -0.02832 0.00000 0.00000 0.00000 17 2S 0.00000 -0.31580 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00603 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.10809 0.00000 0.00000 0.00000 20 2PZ -0.08523 0.00000 0.02078 -0.11680 0.32976 21 3S 0.00000 1.16174 0.00000 0.00000 0.00000 22 3PX 0.00000 -0.86936 0.00000 0.00000 0.00000 23 3PY 0.00000 0.21548 0.00000 0.00000 0.00000 24 3PZ 1.00631 0.00000 -0.81396 -0.75095 -3.60199 25 4XX 0.00000 -0.14001 0.00000 0.00000 0.00000 26 4YY 0.00000 0.15039 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.02885 0.00000 0.00000 0.00000 28 4XY 0.00000 0.13018 0.00000 0.00000 0.00000 29 4XZ -0.25556 0.00000 -0.08262 0.00909 0.37159 30 4YZ -0.36208 0.00000 -0.21024 0.20831 -0.15728 31 3 C 1S 0.01523 -0.00261 0.03764 0.04427 0.08262 32 2S 0.21448 -0.05166 0.43331 0.20835 0.90480 33 2PX -0.02314 -0.09263 0.08623 -0.00138 -0.13470 34 2PY -0.05606 0.02406 -0.04501 -0.11756 0.15113 35 2PZ 0.07959 -0.03712 -0.04326 0.05137 -0.13150 36 3S -0.27780 -0.15664 -1.74363 -1.37913 -4.48932 37 3PX 0.45719 0.45291 -0.59136 -0.23707 -0.66704 38 3PY -0.58330 0.38152 -0.19468 0.09196 -0.28239 39 3PZ 0.23312 -0.41823 0.19971 -0.22787 -0.62298 40 4XX 0.16726 0.01740 -0.18261 -0.00986 0.07126 41 4YY 0.01381 0.10428 0.00138 0.25250 -0.22317 42 4ZZ -0.15402 -0.11061 0.19447 -0.18285 0.13264 43 4XY -0.17727 0.00753 0.32582 -0.07009 -0.02751 44 4XZ 0.13269 0.13408 -0.06620 0.08035 0.16692 45 4YZ 0.18154 0.31905 -0.01164 0.16923 0.02567 46 4 C 1S -0.01524 0.07237 -0.03231 -0.01119 -0.06095 47 2S -0.15465 0.70833 -0.27845 -0.10143 -0.32691 48 2PX 0.02005 0.04073 0.01472 -0.06052 -0.01343 49 2PY -0.01947 0.00720 -0.03963 0.14002 -0.18382 50 2PZ 0.04706 -0.08309 0.10292 0.16021 0.02474 51 3S 0.64835 -3.17679 1.41188 0.62881 2.12261 52 3PX -0.16404 -0.10399 -0.34910 0.00596 -0.00164 53 3PY -0.51646 -0.39193 -0.19949 -0.33405 -0.26331 54 3PZ -0.35293 -0.74723 -0.30755 -0.26468 -0.14764 55 4XX -0.14231 -0.02936 0.08328 0.05641 0.12920 56 4YY 0.06901 0.08310 0.06178 0.28795 -0.15674 57 4ZZ 0.05216 0.00008 -0.16694 -0.31928 -0.01422 58 4XY 0.24075 0.07936 -0.23060 -0.19065 -0.10004 59 4XZ 0.11905 -0.11308 0.08442 0.07961 0.10476 60 4YZ 0.22100 -0.28782 0.18366 -0.17466 0.08000 61 5 C 1S 0.00000 -0.11523 0.00000 0.00000 0.00000 62 2S 0.00000 -1.12712 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00841 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.06089 0.00000 0.00000 0.00000 65 2PZ 0.01745 0.00000 0.01632 -0.20954 0.06059 66 3S 0.00000 4.74935 0.00000 0.00000 0.00000 67 3PX 0.00000 1.22128 0.00000 0.00000 0.00000 68 3PY 0.00000 0.03409 0.00000 0.00000 0.00000 69 3PZ -0.22235 0.00000 0.60353 0.37798 0.42687 70 4XX 0.00000 -0.06513 0.00000 0.00000 0.00000 71 4YY 0.00000 0.02369 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.03381 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.02090 0.00000 0.00000 0.00000 74 4XZ -0.30657 0.00000 -0.08254 0.15845 0.04272 75 4YZ -0.32660 0.00000 -0.19190 -0.35878 -0.02104 76 6 C 1S 0.01524 0.07237 0.03231 0.01119 0.06095 77 2S 0.15465 0.70833 0.27845 0.10143 0.32691 78 2PX -0.02005 0.04073 -0.01472 0.06052 0.01343 79 2PY 0.01947 0.00720 0.03963 -0.14002 0.18382 80 2PZ 0.04706 0.08309 0.10292 0.16021 0.02474 81 3S -0.64835 -3.17679 -1.41188 -0.62881 -2.12261 82 3PX 0.16404 -0.10399 0.34910 -0.00596 0.00164 83 3PY 0.51646 -0.39193 0.19949 0.33405 0.26331 84 3PZ -0.35293 0.74723 -0.30755 -0.26468 -0.14764 85 4XX 0.14231 -0.02936 -0.08328 -0.05641 -0.12920 86 4YY -0.06901 0.08310 -0.06178 -0.28795 0.15674 87 4ZZ -0.05216 0.00008 0.16694 0.31928 0.01422 88 4XY -0.24075 0.07936 0.23060 0.19065 0.10004 89 4XZ 0.11905 0.11308 0.08442 0.07961 0.10476 90 4YZ 0.22100 0.28782 0.18366 -0.17466 0.08000 91 7 H 1S 0.09608 0.17454 0.18565 0.05716 0.30424 92 2S 0.14282 0.15630 0.30317 0.12995 0.21628 93 8 H 1S -0.03420 0.31622 -0.02047 0.01905 0.21251 94 2S -0.02829 0.35293 -0.00561 0.03289 0.22072 95 9 H 1S 0.00000 -0.19202 0.00000 0.00000 0.00000 96 2S 0.00000 -0.01958 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 -0.58830 0.00000 0.00000 0.00000 98 2S 0.00000 -0.49393 0.00000 0.00000 0.00000 99 11 H 1S 0.03420 0.31622 0.02047 -0.01905 -0.21251 100 2S 0.02829 0.35293 0.00561 -0.03289 -0.22072 101 12 H 1S -0.09608 0.17454 -0.18565 -0.05716 -0.30424 102 2S -0.14282 0.15630 -0.30317 -0.12995 -0.21628 103 13 H 1S 0.03613 0.08180 0.03377 0.12574 0.22936 104 2S 0.16141 0.24207 -0.09572 0.05162 0.19918 105 14 H 1S 0.03458 -0.10494 0.22743 0.19480 0.33040 106 2S -0.06594 -0.16955 0.33645 0.05143 0.24015 107 15 C 1S 0.00000 0.00392 0.00000 0.00000 0.00000 108 2S 0.00000 0.24239 0.00000 0.00000 0.00000 109 2PX 0.00000 -0.15925 0.00000 0.00000 0.00000 110 2PY 0.00000 -0.01147 0.00000 0.00000 0.00000 111 2PZ -0.04068 0.00000 0.15929 0.03458 -0.06979 112 3S 0.00000 -0.09522 0.00000 0.00000 0.00000 113 3PX 0.00000 0.15481 0.00000 0.00000 0.00000 114 3PY 0.00000 0.14329 0.00000 0.00000 0.00000 115 3PZ -0.19116 0.00000 -0.22765 0.19637 1.12238 116 4XX 0.00000 -0.17792 0.00000 0.00000 0.00000 117 4YY 0.00000 0.07773 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.14324 0.00000 0.00000 0.00000 119 4XY 0.00000 -0.17374 0.00000 0.00000 0.00000 120 4XZ -0.02848 0.00000 0.31170 -0.05296 -0.26830 121 4YZ -0.07137 0.00000 -0.37184 0.25211 0.36157 122 16 H 1S 0.00000 -0.01928 0.00000 0.00000 0.00000 123 2S 0.00000 0.18409 0.00000 0.00000 0.00000 124 17 H 1S -0.05424 0.00911 0.02497 0.07089 0.03773 125 2S -0.03235 -0.05217 -0.10368 0.05598 0.41956 126 18 H 1S 0.05424 0.00911 -0.02497 -0.07089 -0.03773 127 2S 0.03235 -0.05217 0.10368 -0.05598 -0.41956 128 19 H 1S -0.03613 0.08180 -0.03377 -0.12574 -0.22936 129 2S -0.16141 0.24207 0.09572 -0.05162 -0.19918 130 20 H 1S -0.03458 -0.10494 -0.22743 -0.19480 -0.33040 131 2S 0.06594 -0.16955 -0.33645 -0.05143 -0.24015 96 97 98 99 100 V V V V V Eigenvalues -- 1.61202 1.68109 1.72323 1.72892 1.76611 1 1 C 1S -0.00368 0.01767 -0.05173 -0.02360 -0.01719 2 2S 0.08490 -0.21551 -1.09222 0.14810 -0.19448 3 2PX -0.07649 -0.08482 -0.04389 -0.09369 -0.03195 4 2PY 0.13194 -0.01972 -0.00255 0.20219 -0.00528 5 2PZ 0.14403 0.03414 0.26526 -0.04609 0.05624 6 3S -0.55220 -0.28347 2.75763 0.17347 0.08805 7 3PX -0.18706 0.18381 0.05783 0.09607 -0.42812 8 3PY -0.14598 0.00418 0.80614 -0.14191 0.45398 9 3PZ 0.02466 0.36857 -0.84588 0.34386 -0.07505 10 4XX 0.25204 0.06817 -0.20051 0.16381 0.09269 11 4YY -0.36510 0.16233 0.01075 -0.16616 -0.01453 12 4ZZ 0.05224 -0.19727 0.20713 -0.01020 -0.05652 13 4XY -0.14602 -0.10586 0.07686 0.15018 0.13282 14 4XZ -0.15096 -0.16255 -0.10838 0.14906 0.05964 15 4YZ -0.07564 0.17352 0.02932 0.13210 -0.12501 16 2 C 1S -0.01767 0.01345 0.00000 -0.03198 0.00000 17 2S -0.37756 0.28757 0.00000 -0.67707 0.00000 18 2PX 0.15536 0.33508 0.00000 0.00369 0.00000 19 2PY -0.08972 -0.09486 0.00000 -0.16501 0.00000 20 2PZ 0.00000 0.00000 -0.29127 0.00000 -0.04895 21 3S 1.03608 -0.92973 0.00000 2.08157 0.00000 22 3PX -0.52476 -2.14152 0.00000 0.39085 0.00000 23 3PY 0.22642 0.88579 0.00000 0.89072 0.00000 24 3PZ 0.00000 0.00000 0.01121 0.00000 1.09109 25 4XX -0.15431 -0.49856 0.00000 -0.07137 0.00000 26 4YY -0.26695 0.15172 0.00000 0.33296 0.00000 27 4ZZ 0.36642 0.38612 0.00000 -0.12521 0.00000 28 4XY -0.08839 0.18645 0.00000 0.10888 0.00000 29 4XZ 0.00000 0.00000 -0.25277 0.00000 0.11422 30 4YZ 0.00000 0.00000 0.30873 0.00000 -0.03989 31 3 C 1S -0.00368 0.01767 0.05173 -0.02360 0.01719 32 2S 0.08490 -0.21551 1.09222 0.14810 0.19448 33 2PX -0.07649 -0.08482 0.04389 -0.09369 0.03195 34 2PY 0.13194 -0.01972 0.00255 0.20219 0.00528 35 2PZ -0.14403 -0.03414 0.26526 0.04609 0.05624 36 3S -0.55220 -0.28347 -2.75763 0.17347 -0.08805 37 3PX -0.18706 0.18381 -0.05783 0.09607 0.42812 38 3PY -0.14598 0.00418 -0.80614 -0.14191 -0.45398 39 3PZ -0.02466 -0.36857 -0.84588 -0.34386 -0.07505 40 4XX 0.25204 0.06817 0.20051 0.16381 -0.09269 41 4YY -0.36510 0.16233 -0.01075 -0.16616 0.01453 42 4ZZ 0.05224 -0.19727 -0.20713 -0.01020 0.05652 43 4XY -0.14602 -0.10586 -0.07686 0.15018 -0.13282 44 4XZ 0.15096 0.16255 -0.10838 -0.14906 0.05964 45 4YZ 0.07564 -0.17352 0.02932 -0.13210 -0.12501 46 4 C 1S -0.02127 0.01756 -0.06627 0.04082 -0.03862 47 2S 0.04655 0.02109 -1.00151 0.76725 -0.19941 48 2PX 0.02704 -0.02422 -0.03148 0.08387 -0.05172 49 2PY -0.14730 0.05153 -0.03926 -0.19375 0.07071 50 2PZ -0.03353 0.01005 -0.17077 -0.01558 0.04706 51 3S 0.35431 -0.20004 3.05059 -2.37710 1.03995 52 3PX -0.02387 0.17428 0.37248 -0.13131 0.30574 53 3PY 0.04635 0.03241 -0.59496 0.37426 -0.22173 54 3PZ -0.05743 0.06106 0.82916 -0.74865 0.21290 55 4XX 0.22614 -0.05856 0.02179 0.05556 0.05286 56 4YY -0.31297 0.18329 -0.06544 -0.23092 0.02608 57 4ZZ 0.05100 -0.09201 0.05764 0.13325 -0.07791 58 4XY -0.18174 -0.00418 -0.06617 0.17095 0.33373 59 4XZ -0.08276 0.10792 -0.05092 0.04402 0.25673 60 4YZ -0.07876 0.14030 0.08012 0.18839 -0.03421 61 5 C 1S 0.02468 -0.00152 0.00000 -0.05675 0.00000 62 2S 0.06657 0.07172 0.00000 -0.95977 0.00000 63 2PX -0.01700 0.05318 0.00000 -0.03473 0.00000 64 2PY -0.00691 -0.01642 0.00000 0.08751 0.00000 65 2PZ 0.00000 0.00000 0.25491 0.00000 -0.15882 66 3S -0.44452 0.01028 0.00000 3.30181 0.00000 67 3PX 0.26611 -0.35046 0.00000 0.52644 0.00000 68 3PY 0.23341 -0.18077 0.00000 -0.94886 0.00000 69 3PZ 0.00000 0.00000 0.34136 0.00000 0.28521 70 4XX -0.10924 -0.07536 0.00000 0.06848 0.00000 71 4YY -0.08890 0.01649 0.00000 -0.02563 0.00000 72 4ZZ 0.21475 0.07494 0.00000 -0.02288 0.00000 73 4XY 0.00748 0.17616 0.00000 -0.19374 0.00000 74 4XZ 0.00000 0.00000 0.06763 0.00000 0.56858 75 4YZ 0.00000 0.00000 0.27697 0.00000 0.06755 76 6 C 1S -0.02127 0.01756 0.06627 0.04082 0.03862 77 2S 0.04655 0.02109 1.00151 0.76725 0.19941 78 2PX 0.02704 -0.02422 0.03148 0.08387 0.05172 79 2PY -0.14730 0.05153 0.03926 -0.19375 -0.07071 80 2PZ 0.03353 -0.01005 -0.17077 0.01558 0.04706 81 3S 0.35431 -0.20004 -3.05059 -2.37710 -1.03995 82 3PX -0.02387 0.17428 -0.37248 -0.13131 -0.30574 83 3PY 0.04635 0.03241 0.59496 0.37426 0.22173 84 3PZ 0.05743 -0.06106 0.82916 0.74865 0.21290 85 4XX 0.22614 -0.05856 -0.02179 0.05556 -0.05286 86 4YY -0.31297 0.18329 0.06544 -0.23092 -0.02608 87 4ZZ 0.05100 -0.09201 -0.05764 0.13325 0.07791 88 4XY -0.18174 -0.00418 0.06617 0.17095 -0.33373 89 4XZ 0.08276 -0.10792 -0.05092 -0.04402 0.25673 90 4YZ 0.07876 -0.14030 0.08012 -0.18839 -0.03421 91 7 H 1S -0.12421 0.10058 0.09337 0.05165 0.09342 92 2S -0.03006 0.06267 -0.08455 -0.02974 -0.14117 93 8 H 1S -0.12440 0.01519 0.34658 0.13547 0.33515 94 2S -0.02147 -0.00061 0.34275 0.26306 0.12822 95 9 H 1S 0.24058 -0.11073 0.00000 -0.25127 0.00000 96 2S 0.16058 -0.08977 0.00000 -0.24551 0.00000 97 10 H 1S 0.05520 0.03409 0.00000 -0.08634 0.00000 98 2S -0.10262 0.10940 0.00000 -0.06427 0.00000 99 11 H 1S -0.12440 0.01519 -0.34658 0.13547 -0.33515 100 2S -0.02147 -0.00061 -0.34275 0.26306 -0.12822 101 12 H 1S -0.12421 0.10058 -0.09337 0.05165 -0.09342 102 2S -0.03006 0.06267 0.08455 -0.02974 0.14117 103 13 H 1S -0.13588 0.01485 0.11625 -0.16121 0.23049 104 2S -0.04516 -0.00088 0.21897 0.10424 0.09060 105 14 H 1S 0.03762 0.22487 0.11021 -0.10812 -0.00160 106 2S 0.09283 -0.23885 -0.06233 -0.17391 -0.19272 107 15 C 1S -0.00152 -0.05546 0.00000 0.02729 0.00000 108 2S 0.17468 -0.03135 0.00000 0.45464 0.00000 109 2PX -0.06417 -0.27107 0.00000 -0.02516 0.00000 110 2PY 0.01780 0.13808 0.00000 0.02088 0.00000 111 2PZ 0.00000 0.00000 0.09850 0.00000 -0.01370 112 3S -0.14920 2.20396 0.00000 -1.52966 0.00000 113 3PX 0.08027 -0.65288 0.00000 0.33549 0.00000 114 3PY 0.06824 0.02048 0.00000 -0.51290 0.00000 115 3PZ 0.00000 0.00000 -0.07082 0.00000 -0.60708 116 4XX -0.12111 -0.20910 0.00000 0.06943 0.00000 117 4YY -0.02293 0.02796 0.00000 0.05004 0.00000 118 4ZZ 0.13268 0.20115 0.00000 -0.11036 0.00000 119 4XY -0.02813 0.35054 0.00000 0.39553 0.00000 120 4XZ 0.00000 0.00000 0.28364 0.00000 0.06965 121 4YZ 0.00000 0.00000 0.03446 0.00000 -0.44283 122 16 H 1S 0.05970 -0.24604 0.00000 -0.03227 0.00000 123 2S 0.05172 -0.03869 0.00000 0.08210 0.00000 124 17 H 1S -0.04277 -0.26063 0.15357 0.09513 -0.17197 125 2S 0.05052 0.01959 -0.03422 0.16759 -0.17961 126 18 H 1S -0.04277 -0.26063 -0.15357 0.09513 0.17197 127 2S 0.05052 0.01959 0.03422 0.16759 0.17961 128 19 H 1S -0.13588 0.01485 -0.11625 -0.16121 -0.23049 129 2S -0.04516 -0.00088 -0.21897 0.10424 -0.09060 130 20 H 1S 0.03762 0.22487 -0.11021 -0.10812 0.00160 131 2S 0.09283 -0.23885 0.06233 -0.17391 0.19272 101 102 103 104 105 V V V V V Eigenvalues -- 1.78697 1.80595 1.81880 1.87021 1.88912 1 1 C 1S -0.06404 -0.01964 0.01516 0.01610 0.01626 2 2S -0.33677 -0.10251 0.16076 0.12929 0.13931 3 2PX 0.06999 0.00583 -0.03355 -0.03336 -0.06682 4 2PY 0.05933 -0.01669 0.03842 0.00715 -0.01870 5 2PZ -0.00943 -0.04788 0.06876 0.03672 0.00851 6 3S 2.16543 1.05756 -1.05487 -0.92002 -1.31185 7 3PX -0.24755 -0.12980 0.12928 0.40972 -0.53622 8 3PY 0.08809 0.22412 -0.06261 0.18068 0.35248 9 3PZ -0.53793 -0.76725 0.50371 0.75362 0.16601 10 4XX 0.31706 -0.08482 0.09485 -0.07772 -0.00687 11 4YY -0.28583 -0.01721 -0.13383 0.05578 0.10801 12 4ZZ -0.03326 0.09205 0.02676 0.01568 -0.07524 13 4XY -0.10463 0.31466 -0.09170 -0.24796 0.39075 14 4XZ 0.19648 -0.21129 -0.05614 0.00542 0.10199 15 4YZ 0.02110 -0.18824 -0.07967 -0.06263 0.11400 16 2 C 1S 0.00000 0.01519 -0.02377 -0.01558 0.00000 17 2S 0.00000 0.13447 -0.58729 -0.58250 0.00000 18 2PX 0.00000 0.02898 0.05287 0.07035 0.00000 19 2PY 0.00000 -0.07002 -0.07488 -0.06874 0.00000 20 2PZ 0.05726 0.00000 0.00000 0.00000 -0.07474 21 3S 0.00000 -0.94666 1.62308 1.73608 0.00000 22 3PX 0.00000 1.23794 -1.16216 -1.34245 0.00000 23 3PY 0.00000 -0.83459 0.60264 0.35947 0.00000 24 3PZ -1.14551 0.00000 0.00000 0.00000 1.93105 25 4XX 0.00000 -0.16575 0.06325 -0.07942 0.00000 26 4YY 0.00000 0.19628 -0.08798 0.16388 0.00000 27 4ZZ 0.00000 -0.02589 0.02590 0.00141 0.00000 28 4XY 0.00000 -0.07111 -0.18142 -0.35206 0.00000 29 4XZ 0.32245 0.00000 0.00000 0.00000 0.23693 30 4YZ 0.06446 0.00000 0.00000 0.00000 0.20704 31 3 C 1S 0.06404 -0.01964 0.01516 0.01610 -0.01626 32 2S 0.33677 -0.10251 0.16076 0.12929 -0.13931 33 2PX -0.06999 0.00583 -0.03355 -0.03336 0.06682 34 2PY -0.05933 -0.01669 0.03842 0.00715 0.01870 35 2PZ -0.00943 0.04788 -0.06876 -0.03672 0.00851 36 3S -2.16543 1.05756 -1.05487 -0.92002 1.31185 37 3PX 0.24755 -0.12980 0.12928 0.40972 0.53622 38 3PY -0.08809 0.22412 -0.06261 0.18068 -0.35248 39 3PZ -0.53793 0.76725 -0.50371 -0.75362 0.16601 40 4XX -0.31706 -0.08482 0.09485 -0.07772 0.00687 41 4YY 0.28583 -0.01721 -0.13383 0.05578 -0.10801 42 4ZZ 0.03326 0.09205 0.02676 0.01568 0.07524 43 4XY 0.10463 0.31466 -0.09170 -0.24796 -0.39075 44 4XZ 0.19648 0.21129 0.05614 -0.00542 0.10199 45 4YZ 0.02110 0.18824 0.07967 0.06263 0.11400 46 4 C 1S -0.00534 -0.01403 -0.00923 0.02071 -0.01385 47 2S -0.66219 -0.07204 0.35509 0.05172 -0.23683 48 2PX 0.03381 -0.05637 -0.03477 0.06212 0.00404 49 2PY 0.05431 0.01537 -0.05215 -0.12323 -0.00684 50 2PZ -0.12305 0.00260 0.11365 -0.05714 -0.06755 51 3S 1.33527 0.16073 -0.16894 -0.38408 0.53161 52 3PX -0.26084 -0.01006 0.30456 0.02856 -0.04691 53 3PY -0.48251 0.29961 0.06403 0.36840 -0.07000 54 3PZ 0.38615 -0.20397 -0.23569 0.17257 0.30199 55 4XX -0.34857 0.02828 0.11468 -0.22634 0.12455 56 4YY 0.26350 -0.08761 0.00157 0.07430 -0.09144 57 4ZZ 0.14663 0.03513 -0.13532 0.14700 -0.02642 58 4XY 0.11674 -0.09592 0.32139 0.14216 -0.26386 59 4XZ -0.16632 0.30448 0.29918 -0.08689 -0.14606 60 4YZ -0.01186 0.20262 0.01272 0.35754 -0.07871 61 5 C 1S 0.00000 0.01320 -0.04089 0.00632 0.00000 62 2S 0.00000 0.26681 0.24591 -0.39750 0.00000 63 2PX 0.00000 -0.03467 0.15707 -0.03412 0.00000 64 2PY 0.00000 -0.07963 -0.07746 0.10458 0.00000 65 2PZ 0.17321 0.00000 0.00000 0.00000 0.09687 66 3S 0.00000 -0.52960 0.55404 0.35484 0.00000 67 3PX 0.00000 -0.08684 -0.67680 -0.38087 0.00000 68 3PY 0.00000 -0.24714 -0.18966 -0.75204 0.00000 69 3PZ 0.03296 0.00000 0.00000 0.00000 0.21250 70 4XX 0.00000 0.36869 0.09663 -0.20151 0.00000 71 4YY 0.00000 -0.18227 0.12873 -0.23307 0.00000 72 4ZZ 0.00000 -0.19080 -0.24711 0.42583 0.00000 73 4XY 0.00000 -0.23045 0.56555 -0.01270 0.00000 74 4XZ -0.17259 0.00000 0.00000 0.00000 -0.25731 75 4YZ 0.19016 0.00000 0.00000 0.00000 -0.16597 76 6 C 1S 0.00534 -0.01403 -0.00923 0.02071 0.01385 77 2S 0.66219 -0.07204 0.35509 0.05172 0.23683 78 2PX -0.03381 -0.05637 -0.03477 0.06212 -0.00404 79 2PY -0.05431 0.01537 -0.05215 -0.12323 0.00684 80 2PZ -0.12305 -0.00260 -0.11365 0.05714 -0.06755 81 3S -1.33527 0.16073 -0.16894 -0.38408 -0.53161 82 3PX 0.26084 -0.01006 0.30456 0.02856 0.04691 83 3PY 0.48251 0.29961 0.06403 0.36840 0.07000 84 3PZ 0.38615 0.20397 0.23569 -0.17257 0.30199 85 4XX 0.34857 0.02828 0.11468 -0.22634 -0.12455 86 4YY -0.26350 -0.08761 0.00157 0.07430 0.09144 87 4ZZ -0.14663 0.03513 -0.13532 0.14700 0.02642 88 4XY -0.11674 -0.09592 0.32139 0.14216 0.26386 89 4XZ -0.16632 -0.30448 -0.29918 0.08689 -0.14606 90 4YZ -0.01186 -0.20262 -0.01272 -0.35754 -0.07871 91 7 H 1S -0.01935 -0.24631 -0.04119 0.20995 0.00856 92 2S 0.06239 -0.04485 -0.01931 -0.01381 -0.09476 93 8 H 1S -0.14353 0.03599 -0.22277 0.09471 0.03237 94 2S 0.10138 -0.07836 0.00379 -0.04147 0.03115 95 9 H 1S 0.00000 -0.15696 -0.48519 -0.05224 0.00000 96 2S 0.00000 0.04578 -0.14342 -0.26692 0.00000 97 10 H 1S 0.00000 0.29595 -0.17484 0.31477 0.00000 98 2S 0.00000 0.05281 0.12383 0.15360 0.00000 99 11 H 1S 0.14353 0.03599 -0.22277 0.09471 -0.03237 100 2S -0.10138 -0.07836 0.00379 -0.04147 -0.03115 101 12 H 1S 0.01935 -0.24631 -0.04119 0.20995 -0.00856 102 2S -0.06239 -0.04485 -0.01931 -0.01381 0.09476 103 13 H 1S 0.47153 -0.13992 0.11767 0.29362 0.14663 104 2S 0.15451 -0.11760 0.10784 0.19778 -0.07323 105 14 H 1S 0.19977 0.12082 -0.04450 -0.14938 -0.20851 106 2S -0.08295 0.18996 -0.08354 -0.11285 -0.18396 107 15 C 1S 0.00000 0.01270 0.00045 0.00550 0.00000 108 2S 0.00000 0.08892 -0.02161 0.09648 0.00000 109 2PX 0.00000 0.00364 0.02341 -0.01297 0.00000 110 2PY 0.00000 -0.03312 0.03978 0.02765 0.00000 111 2PZ -0.01360 0.00000 0.00000 0.00000 -0.07692 112 3S 0.00000 -0.91979 0.46112 0.27243 0.00000 113 3PX 0.00000 0.55077 -0.24423 -0.06257 0.00000 114 3PY 0.00000 0.23781 -0.00846 0.30389 0.00000 115 3PZ 0.22704 0.00000 0.00000 0.00000 -0.85998 116 4XX 0.00000 -0.33756 0.14363 -0.04455 0.00000 117 4YY 0.00000 0.09715 -0.15930 -0.15222 0.00000 118 4ZZ 0.00000 0.28426 -0.01858 0.16104 0.00000 119 4XY 0.00000 -0.28632 -0.09656 -0.35920 0.00000 120 4XZ -0.03603 0.00000 0.00000 0.00000 -0.07234 121 4YZ -0.05195 0.00000 0.00000 0.00000 -0.60726 122 16 H 1S 0.00000 0.08069 0.11703 0.21605 0.00000 123 2S 0.00000 0.13924 -0.07810 0.07798 0.00000 124 17 H 1S -0.02603 -0.04042 0.01375 -0.02450 -0.32871 125 2S 0.06163 -0.05785 0.01444 -0.02390 -0.19040 126 18 H 1S 0.02603 -0.04042 0.01375 -0.02450 0.32871 127 2S -0.06163 -0.05785 0.01444 -0.02390 0.19040 128 19 H 1S -0.47153 -0.13992 0.11767 0.29362 -0.14663 129 2S -0.15451 -0.11760 0.10784 0.19778 0.07323 130 20 H 1S -0.19977 0.12082 -0.04450 -0.14938 0.20851 131 2S 0.08295 0.18996 -0.08354 -0.11285 0.18396 106 107 108 109 110 V V V V V Eigenvalues -- 1.93011 1.97656 1.98896 2.07775 2.09773 1 1 C 1S 0.02953 -0.00625 0.01874 0.02721 -0.02491 2 2S 0.03675 -0.16188 0.02933 0.24655 -0.10316 3 2PX -0.09972 0.04582 -0.05459 -0.02489 0.00368 4 2PY 0.07163 -0.02276 0.05850 0.08005 0.02595 5 2PZ 0.12014 0.02881 0.04237 0.06448 -0.05247 6 3S -0.84371 0.09801 -0.71617 -1.08941 0.93225 7 3PX -0.19314 -1.09807 0.30682 -0.18158 -0.03208 8 3PY -0.10237 0.43760 0.00544 -0.07665 0.03498 9 3PZ -0.30925 -0.35289 0.53966 0.69243 -0.52784 10 4XX -0.25262 0.06425 0.10176 0.09646 0.20436 11 4YY 0.05065 0.19774 0.09124 0.09636 0.05957 12 4ZZ 0.18948 -0.27119 -0.14493 -0.19091 -0.28785 13 4XY 0.22805 -0.12290 -0.20702 -0.15358 0.14130 14 4XZ -0.24056 -0.18283 -0.19254 0.29764 -0.25853 15 4YZ 0.24794 0.22767 -0.13974 -0.07390 0.24660 16 2 C 1S -0.05441 0.00000 -0.01005 -0.06199 0.00000 17 2S -1.28966 0.00000 -0.50198 -0.19425 0.00000 18 2PX -0.03844 0.00000 -0.06940 -0.11297 0.00000 19 2PY -0.10330 0.00000 -0.05240 0.10087 0.00000 20 2PZ 0.00000 -0.15093 0.00000 0.00000 -0.04699 21 3S 3.16576 0.00000 0.79659 2.25233 0.00000 22 3PX 1.18840 0.00000 -1.48006 -0.60138 0.00000 23 3PY 0.26048 0.00000 0.93272 0.52553 0.00000 24 3PZ 0.00000 0.86624 0.00000 0.00000 -0.89202 25 4XX 0.04065 0.00000 0.18307 0.07433 0.00000 26 4YY -0.36884 0.00000 -0.19517 -0.13153 0.00000 27 4ZZ 0.33889 0.00000 0.03288 0.06970 0.00000 28 4XY -0.18624 0.00000 0.17898 -0.03213 0.00000 29 4XZ 0.00000 0.10152 0.00000 0.00000 0.09301 30 4YZ 0.00000 0.33854 0.00000 0.00000 -0.06701 31 3 C 1S 0.02953 0.00625 0.01874 0.02721 0.02491 32 2S 0.03675 0.16188 0.02933 0.24655 0.10316 33 2PX -0.09972 -0.04582 -0.05459 -0.02489 -0.00368 34 2PY 0.07163 0.02276 0.05850 0.08005 -0.02595 35 2PZ -0.12014 0.02881 -0.04237 -0.06448 -0.05247 36 3S -0.84371 -0.09801 -0.71617 -1.08941 -0.93225 37 3PX -0.19314 1.09807 0.30682 -0.18158 0.03208 38 3PY -0.10237 -0.43760 0.00544 -0.07665 -0.03498 39 3PZ 0.30925 -0.35289 -0.53966 -0.69243 -0.52784 40 4XX -0.25262 -0.06425 0.10176 0.09646 -0.20436 41 4YY 0.05065 -0.19774 0.09124 0.09636 -0.05957 42 4ZZ 0.18948 0.27119 -0.14493 -0.19091 0.28785 43 4XY 0.22805 0.12290 -0.20702 -0.15358 -0.14130 44 4XZ 0.24056 -0.18283 0.19254 -0.29764 -0.25853 45 4YZ -0.24794 0.22767 0.13974 0.07390 0.24660 46 4 C 1S 0.02582 -0.03293 0.03331 0.02648 -0.01334 47 2S 0.23499 -0.24015 0.19210 0.21829 0.04201 48 2PX 0.04668 0.01949 0.00868 0.01036 0.05560 49 2PY -0.00905 -0.04092 -0.05508 -0.08515 -0.05115 50 2PZ 0.01704 -0.04358 -0.08072 -0.05048 0.02734 51 3S -0.99599 1.21841 -1.10826 -0.93483 0.15688 52 3PX -0.43010 -0.87158 -0.06593 0.03938 0.19051 53 3PY -0.37842 -0.12863 0.07504 0.01352 -0.10215 54 3PZ -0.73886 0.20116 -0.58543 -0.60938 0.30874 55 4XX -0.17552 -0.12618 -0.09658 -0.02386 0.22408 56 4YY 0.12291 -0.11153 0.08258 0.06019 0.11758 57 4ZZ 0.06202 0.25831 0.03644 -0.03144 -0.40275 58 4XY -0.02624 0.16894 -0.18839 -0.23952 0.23620 59 4XZ -0.00277 0.15634 0.27529 0.21339 -0.33987 60 4YZ -0.05802 -0.27471 0.05347 -0.14810 0.22840 61 5 C 1S -0.03085 0.00000 -0.04172 -0.05617 0.00000 62 2S -0.53797 0.00000 -0.38780 -0.39259 0.00000 63 2PX -0.04465 0.00000 -0.00391 0.00312 0.00000 64 2PY 0.02010 0.00000 -0.02382 -0.03028 0.00000 65 2PZ 0.00000 -0.11058 0.00000 0.00000 0.10586 66 3S 1.99108 0.00000 1.75536 1.93046 0.00000 67 3PX 0.91932 0.00000 0.37054 0.42861 0.00000 68 3PY -0.03346 0.00000 -0.84029 -0.85526 0.00000 69 3PZ 0.00000 0.87272 0.00000 0.00000 -0.07807 70 4XX -0.01535 0.00000 0.15621 0.32126 0.00000 71 4YY 0.13888 0.00000 -0.28316 -0.33367 0.00000 72 4ZZ -0.04726 0.00000 0.13617 -0.00074 0.00000 73 4XY -0.11264 0.00000 -0.14520 -0.14246 0.00000 74 4XZ 0.00000 -0.15204 0.00000 0.00000 0.02929 75 4YZ 0.00000 -0.39783 0.00000 0.00000 -0.00552 76 6 C 1S 0.02582 0.03293 0.03331 0.02648 0.01334 77 2S 0.23499 0.24015 0.19210 0.21829 -0.04201 78 2PX 0.04668 -0.01949 0.00868 0.01036 -0.05560 79 2PY -0.00905 0.04092 -0.05508 -0.08515 0.05115 80 2PZ -0.01704 -0.04358 0.08072 0.05048 0.02734 81 3S -0.99599 -1.21841 -1.10826 -0.93483 -0.15688 82 3PX -0.43010 0.87158 -0.06593 0.03938 -0.19051 83 3PY -0.37842 0.12863 0.07504 0.01352 0.10215 84 3PZ 0.73886 0.20116 0.58543 0.60938 0.30874 85 4XX -0.17552 0.12618 -0.09658 -0.02386 -0.22408 86 4YY 0.12291 0.11153 0.08258 0.06019 -0.11758 87 4ZZ 0.06202 -0.25831 0.03644 -0.03144 0.40275 88 4XY -0.02624 -0.16894 -0.18839 -0.23952 -0.23620 89 4XZ 0.00277 0.15634 -0.27529 -0.21339 -0.33987 90 4YZ 0.05802 -0.27471 -0.05347 0.14810 0.22840 91 7 H 1S -0.07455 0.40429 -0.14752 -0.14532 -0.42607 92 2S -0.13389 0.05863 -0.03874 -0.08159 0.02053 93 8 H 1S 0.30946 -0.09642 0.23317 0.21307 0.32763 94 2S 0.20290 -0.19806 0.07259 -0.02618 -0.08279 95 9 H 1S 0.03581 0.00000 -0.24457 -0.34588 0.00000 96 2S 0.06958 0.00000 -0.01504 0.03604 0.00000 97 10 H 1S -0.28042 0.00000 0.20356 0.18560 0.00000 98 2S -0.11384 0.00000 0.09632 0.09246 0.00000 99 11 H 1S 0.30946 0.09642 0.23317 0.21307 -0.32763 100 2S 0.20290 0.19806 0.07259 -0.02618 0.08279 101 12 H 1S -0.07455 -0.40429 -0.14752 -0.14532 0.42607 102 2S -0.13389 -0.05863 -0.03874 -0.08159 -0.02053 103 13 H 1S 0.13714 0.25876 0.14038 0.06653 0.29116 104 2S -0.02504 0.28723 0.11018 -0.01729 -0.00750 105 14 H 1S 0.32505 -0.41356 0.03396 -0.10318 -0.32637 106 2S 0.13990 -0.22445 -0.23404 -0.06813 0.02604 107 15 C 1S 0.04530 0.00000 -0.01623 0.00458 0.00000 108 2S 0.31250 0.00000 -0.17123 -0.00938 0.00000 109 2PX 0.14921 0.00000 -0.06891 0.09586 0.00000 110 2PY -0.01283 0.00000 -0.05789 0.02533 0.00000 111 2PZ 0.00000 -0.01467 0.00000 0.00000 0.00169 112 3S -2.34903 0.00000 1.20903 -0.12020 0.00000 113 3PX 0.64200 0.00000 -0.79116 0.06077 0.00000 114 3PY -0.33241 0.00000 -0.24777 0.17770 0.00000 115 3PZ 0.00000 0.17273 0.00000 0.00000 0.47262 116 4XX 0.25183 0.00000 0.34862 0.17166 0.00000 117 4YY -0.29013 0.00000 0.36298 -0.70543 0.00000 118 4ZZ 0.05545 0.00000 -0.73266 0.54309 0.00000 119 4XY 0.10597 0.00000 0.04866 0.17869 0.00000 120 4XZ 0.00000 0.24904 0.00000 0.00000 0.11281 121 4YZ 0.00000 0.11160 0.00000 0.00000 0.21566 122 16 H 1S 0.32086 0.00000 -0.40878 0.47335 0.00000 123 2S -0.00272 0.00000 -0.01636 -0.06202 0.00000 124 17 H 1S 0.06932 0.19973 0.25822 -0.27888 0.18869 125 2S 0.18163 -0.02793 -0.01077 0.12949 0.06151 126 18 H 1S 0.06932 -0.19973 0.25822 -0.27888 -0.18869 127 2S 0.18163 0.02793 -0.01077 0.12949 -0.06151 128 19 H 1S 0.13714 -0.25876 0.14038 0.06653 -0.29116 129 2S -0.02504 -0.28723 0.11018 -0.01729 0.00750 130 20 H 1S 0.32505 0.41356 0.03396 -0.10318 0.32637 131 2S 0.13990 0.22445 -0.23404 -0.06813 -0.02604 111 112 113 114 115 V V V V V Eigenvalues -- 2.11610 2.12202 2.15775 2.19067 2.19648 1 1 C 1S -0.09097 0.01393 -0.00594 -0.00864 0.03180 2 2S -0.80795 0.04016 0.19228 -0.11251 0.14367 3 2PX 0.05317 0.01887 0.03007 -0.00776 -0.05783 4 2PY 0.03352 -0.08090 0.07683 0.03600 -0.03239 5 2PZ -0.01888 -0.00636 -0.03262 0.03228 0.06496 6 3S 3.75786 -0.35837 -0.27591 0.31720 -0.95398 7 3PX 0.73289 -0.26618 -0.05503 0.02646 -0.46855 8 3PY 0.54560 0.03965 0.07782 0.44763 -0.37388 9 3PZ -1.21820 -0.01031 0.15891 0.09738 0.17516 10 4XX -0.23423 0.42411 -0.06960 -0.26966 0.43878 11 4YY 0.15208 -0.03646 0.18653 0.20697 -0.11840 12 4ZZ 0.08583 -0.35858 -0.19181 0.10178 -0.29893 13 4XY -0.16751 0.31335 -0.12587 -0.11457 0.08883 14 4XZ -0.44213 -0.19204 -0.12855 0.27042 0.21207 15 4YZ -0.07330 -0.14556 0.02388 -0.34553 0.15240 16 2 C 1S 0.00000 0.03126 0.00975 0.00000 -0.03714 17 2S 0.00000 0.31918 -0.28227 0.00000 0.01564 18 2PX 0.00000 -0.23929 -0.09677 0.00000 -0.27405 19 2PY 0.00000 0.08317 0.02110 0.00000 0.08052 20 2PZ -0.31200 0.00000 0.00000 0.13030 0.00000 21 3S 0.00000 -1.25691 0.18127 0.00000 0.98968 22 3PX 0.00000 -0.76587 -0.68749 0.00000 -0.08504 23 3PY 0.00000 -0.05313 0.42554 0.00000 0.40016 24 3PZ -2.29423 0.00000 0.00000 0.50724 0.00000 25 4XX 0.00000 0.10339 -0.07380 0.00000 -0.33024 26 4YY 0.00000 -0.18887 0.22969 0.00000 0.11604 27 4ZZ 0.00000 0.06092 -0.08763 0.00000 0.13019 28 4XY 0.00000 0.30469 -0.00183 0.00000 -0.47459 29 4XZ 0.10717 0.00000 0.00000 0.08279 0.00000 30 4YZ -0.21732 0.00000 0.00000 -0.00657 0.00000 31 3 C 1S 0.09097 0.01393 -0.00594 0.00864 0.03180 32 2S 0.80795 0.04016 0.19228 0.11251 0.14367 33 2PX -0.05317 0.01887 0.03007 0.00776 -0.05783 34 2PY -0.03352 -0.08090 0.07683 -0.03600 -0.03239 35 2PZ -0.01888 0.00636 0.03262 0.03228 -0.06496 36 3S -3.75786 -0.35837 -0.27591 -0.31720 -0.95398 37 3PX -0.73289 -0.26618 -0.05503 -0.02646 -0.46855 38 3PY -0.54560 0.03965 0.07782 -0.44763 -0.37388 39 3PZ -1.21820 0.01031 -0.15891 0.09738 -0.17516 40 4XX 0.23423 0.42411 -0.06960 0.26966 0.43878 41 4YY -0.15208 -0.03646 0.18653 -0.20697 -0.11840 42 4ZZ -0.08583 -0.35858 -0.19181 -0.10178 -0.29893 43 4XY 0.16751 0.31335 -0.12587 0.11457 0.08883 44 4XZ -0.44213 0.19204 0.12855 0.27042 -0.21207 45 4YZ -0.07330 0.14556 -0.02388 -0.34553 -0.15240 46 4 C 1S -0.05709 -0.01801 0.03619 -0.03364 -0.01384 47 2S -0.34903 -0.37054 0.11206 -0.18849 0.14355 48 2PX -0.01924 -0.01902 0.07408 -0.01227 -0.03208 49 2PY -0.11881 0.02247 0.01768 -0.00802 -0.05349 50 2PZ 0.03436 -0.00543 -0.05560 -0.01727 0.06619 51 3S 1.99536 1.14997 -1.02554 0.73534 0.12037 52 3PX 0.05501 0.14764 0.21816 0.24255 -0.07793 53 3PY -0.66879 -0.07019 0.07460 -0.50145 -0.38531 54 3PZ 0.44885 0.47807 -0.61764 0.45698 -0.30141 55 4XX -0.20531 -0.05725 0.47903 0.09662 -0.28001 56 4YY 0.22442 0.08621 -0.06823 0.03883 0.18975 57 4ZZ -0.05456 0.03128 -0.34577 -0.16823 0.01455 58 4XY 0.02520 0.17513 0.01943 0.21285 -0.22526 59 4XZ -0.19774 -0.18520 0.15980 -0.33542 0.08779 60 4YZ -0.13972 0.14932 0.08120 -0.21051 -0.02572 61 5 C 1S 0.00000 0.04540 -0.05109 0.00000 -0.01066 62 2S 0.00000 0.17409 -0.20596 0.00000 -0.18113 63 2PX 0.00000 -0.03937 0.13228 0.00000 -0.02652 64 2PY 0.00000 0.03635 -0.03267 0.00000 0.00686 65 2PZ 0.12739 0.00000 0.00000 0.07118 0.00000 66 3S 0.00000 -1.41367 1.74627 0.00000 0.70207 67 3PX 0.00000 -0.49958 0.71345 0.00000 0.32664 68 3PY 0.00000 0.31654 -0.41598 0.00000 0.16065 69 3PZ 0.27459 0.00000 0.00000 -0.03520 0.00000 70 4XX 0.00000 -0.00161 -0.48361 0.00000 -0.17915 71 4YY 0.00000 -0.10657 0.43335 0.00000 0.39863 72 4ZZ 0.00000 0.15145 0.01736 0.00000 -0.17659 73 4XY 0.00000 0.07998 -0.54369 0.00000 0.02705 74 4XZ 0.07699 0.00000 0.00000 -0.16215 0.00000 75 4YZ -0.21896 0.00000 0.00000 -0.39651 0.00000 76 6 C 1S 0.05709 -0.01801 0.03619 0.03364 -0.01384 77 2S 0.34903 -0.37054 0.11206 0.18849 0.14355 78 2PX 0.01924 -0.01902 0.07408 0.01227 -0.03208 79 2PY 0.11881 0.02247 0.01768 0.00802 -0.05349 80 2PZ 0.03436 0.00543 0.05560 -0.01727 -0.06619 81 3S -1.99536 1.14997 -1.02554 -0.73534 0.12037 82 3PX -0.05501 0.14764 0.21816 -0.24255 -0.07793 83 3PY 0.66879 -0.07019 0.07460 0.50145 -0.38531 84 3PZ 0.44885 -0.47807 0.61764 0.45698 0.30141 85 4XX 0.20531 -0.05725 0.47903 -0.09662 -0.28001 86 4YY -0.22442 0.08621 -0.06823 -0.03883 0.18975 87 4ZZ 0.05456 0.03128 -0.34577 0.16823 0.01455 88 4XY -0.02520 0.17513 0.01943 -0.21285 -0.22526 89 4XZ -0.19774 0.18520 -0.15980 -0.33542 -0.08779 90 4YZ -0.13972 -0.14932 -0.08120 -0.21051 0.02572 91 7 H 1S -0.02828 0.12402 0.05706 -0.21498 -0.10282 92 2S 0.05415 0.00406 -0.07950 -0.16282 -0.07105 93 8 H 1S 0.07790 -0.12541 -0.19662 0.28074 0.24032 94 2S 0.11278 -0.14235 0.01392 -0.06085 -0.00906 95 9 H 1S 0.00000 0.08326 0.36181 0.00000 0.08727 96 2S 0.00000 -0.09172 -0.00992 0.00000 0.00835 97 10 H 1S 0.00000 0.15233 -0.31896 0.00000 -0.33013 98 2S 0.00000 0.00752 0.07309 0.00000 0.00197 99 11 H 1S -0.07790 -0.12541 -0.19662 -0.28074 0.24032 100 2S -0.11278 -0.14235 0.01392 0.06085 -0.00906 101 12 H 1S 0.02828 0.12402 0.05706 0.21498 -0.10282 102 2S -0.05415 0.00406 -0.07950 0.16282 -0.07105 103 13 H 1S 0.02669 -0.33737 0.06676 -0.16427 -0.30851 104 2S 0.01887 0.00974 0.00906 0.03462 -0.03695 105 14 H 1S 0.06852 0.27136 0.12590 0.27205 0.15282 106 2S -0.03724 0.02243 -0.07578 -0.06961 0.01615 107 15 C 1S 0.00000 -0.04178 -0.01827 0.00000 -0.00449 108 2S 0.00000 -0.35079 -0.14930 0.00000 -0.06302 109 2PX 0.00000 -0.04390 -0.02552 0.00000 0.01288 110 2PY 0.00000 0.06552 0.03850 0.00000 0.00585 111 2PZ -0.03714 0.00000 0.00000 0.03419 0.00000 112 3S 0.00000 1.63507 0.79211 0.00000 -0.02341 113 3PX 0.00000 -0.73352 -0.44680 0.00000 -0.23231 114 3PY 0.00000 0.23044 0.12410 0.00000 0.02391 115 3PZ 0.15474 0.00000 0.00000 -0.13699 0.00000 116 4XX 0.00000 0.46176 0.28225 0.00000 -0.00209 117 4YY 0.00000 -0.47301 -0.26565 0.00000 0.18562 118 4ZZ 0.00000 -0.00727 -0.02069 0.00000 -0.18042 119 4XY 0.00000 -0.08170 -0.16534 0.00000 -0.38181 120 4XZ -0.66228 0.00000 0.00000 0.43548 0.00000 121 4YZ -0.21477 0.00000 0.00000 0.01060 0.00000 122 16 H 1S 0.00000 0.16958 0.12455 0.00000 -0.06155 123 2S 0.00000 -0.21764 -0.05900 0.00000 0.04257 124 17 H 1S -0.39048 -0.13648 -0.04658 0.18576 0.09863 125 2S 0.22683 0.02768 0.03271 -0.12031 0.07196 126 18 H 1S 0.39048 -0.13648 -0.04658 -0.18576 0.09863 127 2S -0.22683 0.02768 0.03271 0.12031 0.07196 128 19 H 1S -0.02669 -0.33737 0.06676 0.16427 -0.30851 129 2S -0.01887 0.00974 0.00906 -0.03462 -0.03695 130 20 H 1S -0.06852 0.27136 0.12590 -0.27205 0.15282 131 2S 0.03724 0.02243 -0.07578 0.06961 0.01615 116 117 118 119 120 V V V V V Eigenvalues -- 2.22576 2.26430 2.30207 2.41462 2.43869 1 1 C 1S -0.03201 -0.01443 0.05776 0.00659 -0.01616 2 2S -0.05544 0.06124 0.05627 -0.42532 -0.16355 3 2PX 0.02429 0.03436 -0.12483 -0.00685 0.00064 4 2PY 0.09857 -0.02541 -0.01446 -0.10749 0.04613 5 2PZ 0.01232 -0.03287 0.16574 0.08010 0.01904 6 3S 0.56983 0.27515 -1.48884 0.78315 0.86120 7 3PX -0.40156 0.05903 -0.10602 0.05249 -0.12927 8 3PY 0.61000 -0.08896 -0.08768 -0.05546 0.22852 9 3PZ -0.29403 -0.50313 0.51640 -0.55076 -0.31362 10 4XX 0.00850 -0.05093 0.16397 0.48364 -0.07194 11 4YY 0.16251 -0.13830 -0.04854 -0.38271 0.24099 12 4ZZ -0.23486 0.12581 -0.00710 0.08205 -0.14495 13 4XY 0.36913 -0.00783 0.15712 0.13596 0.16995 14 4XZ -0.13604 0.00982 0.26777 -0.13215 0.06489 15 4YZ -0.24812 -0.26883 -0.22098 -0.26331 0.13705 16 2 C 1S 0.00000 -0.00236 -0.11136 0.00000 -0.00639 17 2S 0.00000 0.31090 -0.24794 0.00000 0.34171 18 2PX 0.00000 0.05847 0.07191 0.00000 -0.13213 19 2PY 0.00000 -0.02169 -0.05611 0.00000 0.09574 20 2PZ 0.04986 0.00000 0.00000 -0.04452 0.00000 21 3S 0.00000 -0.60825 3.37284 0.00000 -0.82884 22 3PX 0.00000 1.03417 0.03960 0.00000 0.57782 23 3PY 0.00000 -0.52208 0.25015 0.00000 -0.35952 24 3PZ 0.26795 0.00000 0.00000 -0.72419 0.00000 25 4XX 0.00000 0.28683 0.25397 0.00000 -0.20358 26 4YY 0.00000 -0.18755 -0.66224 0.00000 -0.00417 27 4ZZ 0.00000 -0.17634 0.31680 0.00000 0.05749 28 4XY 0.00000 0.24165 -0.32057 0.00000 -0.08282 29 4XZ -0.11818 0.00000 0.00000 -0.29864 0.00000 30 4YZ -0.47049 0.00000 0.00000 -0.35567 0.00000 31 3 C 1S 0.03201 -0.01443 0.05776 -0.00659 -0.01616 32 2S 0.05544 0.06124 0.05627 0.42532 -0.16355 33 2PX -0.02429 0.03436 -0.12483 0.00685 0.00064 34 2PY -0.09857 -0.02541 -0.01446 0.10749 0.04613 35 2PZ 0.01232 0.03287 -0.16574 0.08010 -0.01904 36 3S -0.56983 0.27515 -1.48884 -0.78315 0.86120 37 3PX 0.40156 0.05903 -0.10602 -0.05249 -0.12927 38 3PY -0.61000 -0.08896 -0.08768 0.05546 0.22852 39 3PZ -0.29403 0.50313 -0.51640 -0.55076 0.31362 40 4XX -0.00850 -0.05093 0.16397 -0.48364 -0.07194 41 4YY -0.16251 -0.13830 -0.04854 0.38271 0.24099 42 4ZZ 0.23486 0.12581 -0.00710 -0.08205 -0.14495 43 4XY -0.36913 -0.00783 0.15712 -0.13596 0.16995 44 4XZ -0.13604 -0.00982 -0.26777 -0.13215 -0.06489 45 4YZ -0.24812 0.26883 0.22098 -0.26331 -0.13705 46 4 C 1S -0.04095 -0.02530 0.02188 0.02900 0.03613 47 2S -0.22032 -0.14332 -0.04363 -0.19147 -0.07073 48 2PX -0.02546 -0.02395 0.07879 0.05660 0.05851 49 2PY -0.05550 0.03298 -0.09079 0.05321 0.02986 50 2PZ 0.02329 0.01933 -0.09382 -0.07301 -0.11791 51 3S 1.28989 0.69702 -0.31837 -0.00579 -0.65985 52 3PX -0.31400 -0.21692 0.05750 -0.01363 0.16432 53 3PY -0.34662 -0.22565 -0.23111 0.03689 0.03877 54 3PZ 0.41799 0.05862 -0.36964 0.08476 -0.13112 55 4XX -0.40574 -0.31343 0.09215 0.41293 0.06562 56 4YY 0.26833 -0.02153 0.35842 -0.32774 -0.23236 57 4ZZ 0.10357 0.30265 -0.36579 0.07967 0.27211 58 4XY -0.27283 -0.09904 0.21866 0.05969 0.23883 59 4XZ -0.03007 0.25487 0.06564 0.02597 0.38091 60 4YZ -0.08382 0.14571 0.03087 -0.30278 -0.37979 61 5 C 1S 0.00000 0.02027 -0.05153 0.00000 -0.04656 62 2S 0.00000 0.14696 -0.10633 0.00000 0.17977 63 2PX 0.00000 -0.03179 0.11654 0.00000 0.13128 64 2PY 0.00000 0.01284 -0.05024 0.00000 -0.12802 65 2PZ 0.10634 0.00000 0.00000 -0.06818 0.00000 66 3S 0.00000 -0.68593 1.18339 0.00000 0.75716 67 3PX 0.00000 0.08990 0.34187 0.00000 0.15243 68 3PY 0.00000 0.59710 -0.55216 0.00000 0.11477 69 3PZ 0.53000 0.00000 0.00000 -0.08053 0.00000 70 4XX 0.00000 -0.67551 -0.16537 0.00000 -0.45201 71 4YY 0.00000 0.59925 -0.13951 0.00000 -0.45486 72 4ZZ 0.00000 0.05882 0.22802 0.00000 0.73349 73 4XY 0.00000 0.09714 -0.36835 0.00000 0.01977 74 4XZ 0.22885 0.00000 0.00000 -0.35871 0.00000 75 4YZ -0.06268 0.00000 0.00000 -0.07180 0.00000 76 6 C 1S 0.04095 -0.02530 0.02188 -0.02900 0.03613 77 2S 0.22032 -0.14332 -0.04363 0.19147 -0.07073 78 2PX 0.02546 -0.02395 0.07879 -0.05660 0.05851 79 2PY 0.05550 0.03298 -0.09079 -0.05321 0.02986 80 2PZ 0.02329 -0.01933 0.09382 -0.07301 0.11791 81 3S -1.28989 0.69702 -0.31837 0.00579 -0.65985 82 3PX 0.31400 -0.21692 0.05750 0.01363 0.16432 83 3PY 0.34662 -0.22565 -0.23111 -0.03689 0.03877 84 3PZ 0.41799 -0.05862 0.36964 0.08476 0.13112 85 4XX 0.40574 -0.31343 0.09215 -0.41293 0.06562 86 4YY -0.26833 -0.02153 0.35842 0.32774 -0.23236 87 4ZZ -0.10357 0.30265 -0.36579 -0.07967 0.27211 88 4XY 0.27283 -0.09904 0.21866 -0.05969 0.23883 89 4XZ -0.03007 -0.25487 -0.06564 0.02597 -0.38091 90 4YZ -0.08382 -0.14571 -0.03087 -0.30278 0.37979 91 7 H 1S 0.10630 -0.25274 0.13174 0.09265 -0.22938 92 2S -0.06934 0.02315 -0.13222 -0.01314 0.17259 93 8 H 1S -0.21470 0.18504 -0.09608 0.19468 -0.03886 94 2S 0.02565 -0.05261 0.06679 -0.09084 0.00396 95 9 H 1S 0.00000 0.45240 0.07449 0.00000 0.21502 96 2S 0.00000 -0.05273 -0.05844 0.00000 -0.10561 97 10 H 1S 0.00000 -0.40128 0.08003 0.00000 0.12101 98 2S 0.00000 -0.01797 0.14522 0.00000 -0.22248 99 11 H 1S 0.21470 0.18504 -0.09608 -0.19468 -0.03886 100 2S -0.02565 -0.05261 0.06679 0.09084 0.00396 101 12 H 1S -0.10630 -0.25274 0.13174 -0.09265 -0.22938 102 2S 0.06934 0.02315 -0.13222 0.01314 0.17259 103 13 H 1S 0.23821 0.00281 0.01768 0.32506 -0.10529 104 2S 0.01320 0.03609 0.13780 -0.06350 -0.07042 105 14 H 1S -0.19069 -0.10392 -0.07858 0.02272 0.08300 106 2S -0.11223 0.18457 0.03333 -0.11537 0.00691 107 15 C 1S 0.00000 0.01836 0.04551 0.00000 -0.00078 108 2S 0.00000 0.07020 0.13108 0.00000 -0.03435 109 2PX 0.00000 0.07230 0.19113 0.00000 -0.02307 110 2PY 0.00000 -0.05329 -0.07134 0.00000 0.00562 111 2PZ -0.00029 0.00000 0.00000 0.03045 0.00000 112 3S 0.00000 -0.82106 -1.36086 0.00000 -0.16718 113 3PX 0.00000 0.50892 0.59139 0.00000 0.04741 114 3PY 0.00000 -0.02542 -0.40040 0.00000 0.05811 115 3PZ 0.26994 0.00000 0.00000 0.15435 0.00000 116 4XX 0.00000 -0.12023 -0.42823 0.00000 0.03483 117 4YY 0.00000 -0.09982 0.36711 0.00000 0.06446 118 4ZZ 0.00000 0.23622 0.11409 0.00000 -0.05626 119 4XY 0.00000 0.28743 0.30779 0.00000 -0.11589 120 4XZ 0.37452 0.00000 0.00000 -0.17034 0.00000 121 4YZ 0.20556 0.00000 0.00000 0.10949 0.00000 122 16 H 1S 0.00000 0.09040 -0.15106 0.00000 -0.02501 123 2S 0.00000 0.01286 0.01364 0.00000 0.04534 124 17 H 1S 0.25847 -0.07700 0.06467 -0.01824 0.02851 125 2S 0.01774 -0.02744 0.07223 0.04846 -0.02379 126 18 H 1S -0.25847 -0.07700 0.06467 0.01824 0.02851 127 2S -0.01774 -0.02744 0.07223 -0.04846 -0.02379 128 19 H 1S -0.23821 0.00281 0.01768 -0.32506 -0.10529 129 2S -0.01320 0.03609 0.13780 0.06350 -0.07042 130 20 H 1S 0.19069 -0.10392 -0.07858 -0.02272 0.08300 131 2S 0.11223 0.18457 0.03333 0.11537 0.00691 121 122 123 124 125 V V V V V Eigenvalues -- 2.51804 2.54459 2.60282 2.62288 3.92139 1 1 C 1S -0.00187 0.03505 0.01386 0.01857 -0.18954 2 2S -0.00613 0.01607 -0.09330 -0.15495 1.15139 3 2PX -0.08165 -0.03972 -0.10412 -0.13745 0.01995 4 2PY 0.15868 -0.02399 0.05747 0.13099 -0.00321 5 2PZ 0.15255 0.07682 0.14388 0.27054 -0.03461 6 3S -0.42431 -0.66474 -0.35110 -0.32581 0.45416 7 3PX -0.15879 -0.25623 0.00414 -0.31153 -0.00224 8 3PY 0.65498 -0.21129 0.11303 0.40271 0.04948 9 3PZ 0.53004 0.19127 0.32438 0.48743 0.14266 10 4XX -0.11256 0.22913 -0.23201 0.13311 -0.74662 11 4YY 0.58516 -0.12286 0.09934 0.40768 -0.63983 12 4ZZ -0.50269 -0.05205 0.13767 -0.54962 -0.70709 13 4XY 0.03772 -0.01527 0.09452 0.04174 0.00226 14 4XZ 0.08947 0.15261 0.43624 0.34957 -0.07074 15 4YZ -0.10035 -0.03961 -0.26918 -0.16420 0.02516 16 2 C 1S -0.09573 0.00000 0.00420 0.00000 -0.24811 17 2S -0.34427 0.00000 -0.02661 0.00000 1.36909 18 2PX -0.00169 0.00000 -0.33706 0.00000 0.01123 19 2PY -0.01494 0.00000 0.10991 0.00000 -0.04141 20 2PZ 0.00000 0.12445 0.00000 0.41509 0.00000 21 3S 2.70402 0.00000 -0.02634 0.00000 0.76194 22 3PX -0.51884 0.00000 -0.94047 0.00000 -0.18049 23 3PY 0.27264 0.00000 0.32237 0.00000 0.15491 24 3PZ 0.00000 0.45460 0.00000 1.01791 0.00000 25 4XX 0.25456 0.00000 -0.78395 0.00000 -0.83403 26 4YY -0.45099 0.00000 -0.10232 0.00000 -0.95940 27 4ZZ 0.21825 0.00000 0.95527 0.00000 -0.82115 28 4XY -0.36636 0.00000 0.35820 0.00000 -0.03268 29 4XZ 0.00000 -0.30687 0.00000 -0.94427 0.00000 30 4YZ 0.00000 0.19194 0.00000 0.45167 0.00000 31 3 C 1S -0.00187 -0.03505 0.01386 -0.01857 -0.18954 32 2S -0.00613 -0.01607 -0.09330 0.15495 1.15139 33 2PX -0.08165 0.03972 -0.10412 0.13745 0.01995 34 2PY 0.15868 0.02399 0.05747 -0.13099 -0.00321 35 2PZ -0.15255 0.07682 -0.14388 0.27054 0.03461 36 3S -0.42431 0.66474 -0.35110 0.32581 0.45416 37 3PX -0.15879 0.25623 0.00414 0.31153 -0.00224 38 3PY 0.65498 0.21129 0.11303 -0.40271 0.04948 39 3PZ -0.53004 0.19127 -0.32438 0.48743 -0.14266 40 4XX -0.11256 -0.22913 -0.23201 -0.13311 -0.74662 41 4YY 0.58516 0.12286 0.09934 -0.40768 -0.63983 42 4ZZ -0.50269 0.05205 0.13767 0.54962 -0.70709 43 4XY 0.03772 0.01527 0.09452 -0.04174 0.00226 44 4XZ -0.08947 0.15261 -0.43624 0.34957 0.07074 45 4YZ 0.10035 -0.03961 0.26918 -0.16420 -0.02516 46 4 C 1S 0.02684 -0.04024 -0.00397 -0.01387 -0.15505 47 2S 0.10796 -0.04111 -0.08076 -0.12236 0.99314 48 2PX -0.04080 -0.09933 -0.00471 0.02040 0.00331 49 2PY 0.14524 0.14388 0.03395 -0.07243 -0.01172 50 2PZ 0.09384 0.17000 0.02550 -0.06681 0.01789 51 3S -0.44499 0.78499 0.37731 0.32354 0.33941 52 3PX -0.08724 -0.43084 -0.14386 0.06900 -0.08737 53 3PY 0.63292 0.45866 0.14349 -0.38761 0.08502 54 3PZ 0.12554 0.66543 0.18465 -0.04303 -0.13814 55 4XX 0.20740 -0.10031 0.05652 -0.07048 -0.62146 56 4YY -0.47597 -0.36698 -0.06609 0.27510 -0.54582 57 4ZZ 0.33505 0.42348 0.04489 -0.20667 -0.61376 58 4XY -0.05339 -0.09919 0.00391 0.05736 0.00447 59 4XZ -0.15291 -0.39829 -0.02841 0.06051 -0.04485 60 4YZ 0.18153 0.30268 0.12084 -0.06067 0.03260 61 5 C 1S 0.04379 0.00000 0.01753 0.00000 -0.13123 62 2S -0.07931 0.00000 0.25141 0.00000 0.77205 63 2PX -0.07624 0.00000 -0.02014 0.00000 0.01765 64 2PY 0.07441 0.00000 0.00110 0.00000 -0.03033 65 2PZ 0.00000 0.36782 0.00000 -0.07956 0.00000 66 3S -0.51093 0.00000 -0.92705 0.00000 0.42270 67 3PX -0.33582 0.00000 -0.18037 0.00000 0.08509 68 3PY 0.09058 0.00000 0.19329 0.00000 0.05825 69 3PZ 0.00000 1.26751 0.00000 -0.21662 0.00000 70 4XX 0.16624 0.00000 -0.02615 0.00000 -0.46284 71 4YY 0.25813 0.00000 0.08892 0.00000 -0.53168 72 4ZZ -0.31607 0.00000 -0.15270 0.00000 -0.41213 73 4XY 0.21659 0.00000 0.04063 0.00000 -0.04433 74 4XZ 0.00000 0.70759 0.00000 -0.17338 0.00000 75 4YZ 0.00000 -0.66465 0.00000 0.13550 0.00000 76 6 C 1S 0.02684 0.04024 -0.00397 0.01387 -0.15505 77 2S 0.10796 0.04111 -0.08076 0.12236 0.99314 78 2PX -0.04080 0.09933 -0.00471 -0.02040 0.00331 79 2PY 0.14524 -0.14388 0.03395 0.07243 -0.01172 80 2PZ -0.09384 0.17000 -0.02550 -0.06681 -0.01789 81 3S -0.44499 -0.78499 0.37731 -0.32354 0.33941 82 3PX -0.08724 0.43084 -0.14386 -0.06900 -0.08737 83 3PY 0.63292 -0.45866 0.14349 0.38761 0.08502 84 3PZ -0.12554 0.66543 -0.18465 -0.04303 0.13814 85 4XX 0.20740 0.10031 0.05652 0.07048 -0.62146 86 4YY -0.47597 0.36698 -0.06609 -0.27510 -0.54582 87 4ZZ 0.33505 -0.42348 0.04489 0.20667 -0.61376 88 4XY -0.05339 0.09919 0.00391 -0.05736 0.00447 89 4XZ 0.15291 -0.39829 0.02841 0.06051 0.04485 90 4YZ -0.18153 0.30268 -0.12084 -0.06067 -0.03260 91 7 H 1S -0.00028 -0.02321 -0.00685 -0.02336 0.06766 92 2S -0.07774 -0.09095 -0.07290 -0.04361 -0.23285 93 8 H 1S -0.02411 -0.03230 -0.03010 0.02566 0.08791 94 2S 0.02661 -0.04008 0.02142 0.00745 -0.12600 95 9 H 1S -0.10665 0.00000 0.04474 0.00000 0.05374 96 2S -0.04729 0.00000 0.05275 0.00000 -0.06185 97 10 H 1S -0.09818 0.00000 -0.00525 0.00000 0.05895 98 2S -0.04682 0.00000 0.01233 0.00000 -0.17632 99 11 H 1S -0.02411 0.03230 -0.03010 -0.02566 0.08791 100 2S 0.02661 0.04008 0.02142 -0.00745 -0.12600 101 12 H 1S -0.00028 0.02321 -0.00685 0.02336 0.06766 102 2S -0.07774 0.09095 -0.07290 0.04361 -0.23285 103 13 H 1S 0.03751 0.06921 0.08721 0.08350 0.09128 104 2S 0.07410 0.03923 -0.01333 0.02769 -0.16827 105 14 H 1S 0.10792 0.01693 -0.21453 0.01940 0.08898 106 2S 0.00474 0.05351 0.03835 0.04424 -0.21029 107 15 C 1S 0.03208 0.00000 -0.04823 0.00000 -0.19919 108 2S -0.07731 0.00000 0.19178 0.00000 1.22421 109 2PX 0.18026 0.00000 -0.34691 0.00000 -0.05480 110 2PY -0.05008 0.00000 0.10493 0.00000 0.03028 111 2PZ 0.00000 -0.00018 0.00000 0.01624 0.00000 112 3S -0.51322 0.00000 0.88955 0.00000 0.80679 113 3PX 0.16631 0.00000 -0.57473 0.00000 0.03992 114 3PY -0.20140 0.00000 0.12222 0.00000 -0.13134 115 3PZ 0.00000 -0.03883 0.00000 -0.15335 0.00000 116 4XX -0.23024 0.00000 0.51724 0.00000 -0.67857 117 4YY 0.22769 0.00000 -0.19244 0.00000 -0.75346 118 4ZZ 0.10847 0.00000 -0.43071 0.00000 -0.80136 119 4XY 0.15745 0.00000 -0.27976 0.00000 -0.01875 120 4XZ 0.00000 -0.15602 0.00000 -0.39700 0.00000 121 4YZ 0.00000 0.02080 0.00000 0.00587 0.00000 122 16 H 1S -0.10782 0.00000 0.01768 0.00000 0.04749 123 2S 0.02120 0.00000 -0.01283 0.00000 -0.25780 124 17 H 1S 0.01485 -0.04678 0.08363 -0.13347 0.07170 125 2S 0.07730 0.00297 0.01522 0.01177 -0.17529 126 18 H 1S 0.01485 0.04678 0.08363 0.13347 0.07170 127 2S 0.07730 -0.00297 0.01522 -0.01177 -0.17529 128 19 H 1S 0.03751 -0.06921 0.08721 -0.08350 0.09128 129 2S 0.07410 -0.03923 -0.01333 -0.02769 -0.16827 130 20 H 1S 0.10792 -0.01693 -0.21453 -0.01940 0.08898 131 2S 0.00474 -0.05351 0.03835 -0.04424 -0.21029 126 127 128 129 130 V V V V V Eigenvalues -- 3.99213 4.04545 4.15396 4.33978 4.36232 1 1 C 1S 0.03183 -0.25920 0.21402 0.20050 -0.29719 2 2S -0.15393 1.23757 -1.02634 -1.22356 1.19330 3 2PX 0.03968 -0.00697 0.01163 0.05808 -0.00871 4 2PY -0.03560 -0.00626 0.03638 0.00279 -0.03373 5 2PZ -0.03609 0.05342 -0.00318 -0.08958 0.08877 6 3S -0.28145 1.66983 -1.36347 -1.59207 2.98472 7 3PX -0.12196 0.12514 0.00402 -0.07126 0.04755 8 3PY 0.13615 -0.07236 -0.17137 -0.02729 0.43108 9 3PZ 0.08859 -0.23599 0.07632 0.08411 -0.46155 10 4XX 0.14079 -0.96161 0.78864 0.78992 -0.99107 11 4YY 0.06068 -0.84031 0.81060 0.85160 -1.12854 12 4ZZ 0.18410 -0.97605 0.70385 0.93107 -1.03698 13 4XY -0.02004 -0.00871 0.01396 -0.03749 0.00634 14 4XZ -0.04888 0.00186 0.01083 -0.09714 0.00863 15 4YZ 0.02104 -0.00823 -0.00473 0.03428 -0.04261 16 2 C 1S -0.16869 0.00000 0.15924 -0.26257 0.00000 17 2S 0.75597 0.00000 -0.79392 1.56923 0.00000 18 2PX 0.11118 0.00000 0.12683 0.02516 0.00000 19 2PY -0.05786 0.00000 0.00141 -0.06615 0.00000 20 2PZ 0.00000 0.15242 0.00000 0.00000 0.08388 21 3S 0.91392 0.00000 -0.71367 1.95847 0.00000 22 3PX -0.19539 0.00000 -0.45034 -0.10514 0.00000 23 3PY 0.22375 0.00000 0.03767 0.18432 0.00000 24 3PZ 0.00000 -0.74385 0.00000 0.00000 -0.69393 25 4XX -0.48886 0.00000 0.78216 -1.19033 0.00000 26 4YY -0.55087 0.00000 0.57143 -1.04173 0.00000 27 4ZZ -0.69295 0.00000 0.42869 -1.24300 0.00000 28 4XY -0.06341 0.00000 -0.05484 0.09929 0.00000 29 4XZ 0.00000 -0.13664 0.00000 0.00000 -0.16593 30 4YZ 0.00000 0.02711 0.00000 0.00000 0.06932 31 3 C 1S 0.03183 0.25920 0.21402 0.20050 0.29719 32 2S -0.15393 -1.23757 -1.02634 -1.22356 -1.19330 33 2PX 0.03968 0.00697 0.01163 0.05808 0.00871 34 2PY -0.03560 0.00626 0.03638 0.00279 0.03373 35 2PZ 0.03609 0.05342 0.00318 0.08958 0.08877 36 3S -0.28145 -1.66983 -1.36347 -1.59207 -2.98472 37 3PX -0.12196 -0.12514 0.00402 -0.07126 -0.04755 38 3PY 0.13615 0.07236 -0.17137 -0.02729 -0.43108 39 3PZ -0.08859 -0.23599 -0.07632 -0.08411 -0.46155 40 4XX 0.14079 0.96161 0.78864 0.78992 0.99107 41 4YY 0.06068 0.84031 0.81060 0.85160 1.12854 42 4ZZ 0.18410 0.97605 0.70385 0.93107 1.03698 43 4XY -0.02004 0.00871 0.01396 -0.03749 -0.00634 44 4XZ 0.04888 0.00186 -0.01083 0.09714 0.00863 45 4YZ -0.02104 -0.00823 0.00473 -0.03428 -0.04261 46 4 C 1S 0.18213 0.26501 -0.07853 -0.15807 -0.27168 47 2S -0.95834 -1.41471 0.35206 1.04745 1.15693 48 2PX 0.02264 -0.00764 -0.01905 0.03460 -0.00035 49 2PY -0.03446 -0.00674 0.03907 0.00374 0.00870 50 2PZ -0.01550 0.05527 0.02446 -0.02988 -0.06010 51 3S -0.78369 -1.18913 0.48394 1.08834 2.61599 52 3PX -0.05566 0.00801 0.12827 -0.12578 0.06276 53 3PY 0.10288 -0.11574 -0.25373 -0.01851 -0.41555 54 3PZ -0.04143 -0.12791 -0.08311 -0.12042 0.28850 55 4XX 0.68054 1.03608 -0.25667 -0.61874 -0.92858 56 4YY 0.65125 0.90761 -0.34297 -0.73192 -1.05952 57 4ZZ 0.61651 1.01530 -0.19954 -0.69949 -0.94076 58 4XY 0.01738 0.00493 -0.04278 0.03419 0.01194 59 4XZ 0.05983 -0.02095 -0.04817 0.03441 0.00357 60 4YZ -0.03073 0.01689 0.03164 -0.00310 -0.04875 61 5 C 1S 0.24232 0.00000 -0.25094 0.14527 0.00000 62 2S -1.40338 0.00000 1.23557 -0.92954 0.00000 63 2PX -0.00508 0.00000 -0.01697 0.04144 0.00000 64 2PY -0.00574 0.00000 0.05291 -0.03061 0.00000 65 2PZ 0.00000 0.10298 0.00000 0.00000 -0.02143 66 3S -0.74737 0.00000 1.41261 -0.98725 0.00000 67 3PX 0.09438 0.00000 -0.03953 0.05055 0.00000 68 3PY -0.07198 0.00000 -0.13347 -0.02685 0.00000 69 3PZ 0.00000 -0.29386 0.00000 0.00000 0.33130 70 4XX 0.92957 0.00000 -0.94147 0.59262 0.00000 71 4YY 0.93642 0.00000 -0.89391 0.60217 0.00000 72 4ZZ 0.83348 0.00000 -0.90983 0.69190 0.00000 73 4XY 0.03088 0.00000 -0.01169 -0.05779 0.00000 74 4XZ 0.00000 0.12078 0.00000 0.00000 -0.12839 75 4YZ 0.00000 -0.10064 0.00000 0.00000 0.07012 76 6 C 1S 0.18213 -0.26501 -0.07853 -0.15807 0.27168 77 2S -0.95834 1.41471 0.35206 1.04745 -1.15693 78 2PX 0.02264 0.00764 -0.01905 0.03460 0.00035 79 2PY -0.03446 0.00674 0.03907 0.00374 -0.00870 80 2PZ 0.01550 0.05527 -0.02446 0.02988 -0.06010 81 3S -0.78369 1.18913 0.48394 1.08834 -2.61599 82 3PX -0.05566 -0.00801 0.12827 -0.12578 -0.06276 83 3PY 0.10288 0.11574 -0.25373 -0.01851 0.41555 84 3PZ 0.04143 -0.12791 0.08311 0.12042 0.28850 85 4XX 0.68054 -1.03608 -0.25667 -0.61874 0.92858 86 4YY 0.65125 -0.90761 -0.34297 -0.73192 1.05952 87 4ZZ 0.61651 -1.01530 -0.19954 -0.69949 0.94076 88 4XY 0.01738 -0.00493 -0.04278 0.03419 -0.01194 89 4XZ -0.05983 -0.02095 0.04817 -0.03441 0.00357 90 4YZ 0.03073 0.01689 -0.03164 0.00310 -0.04875 91 7 H 1S -0.06463 0.06661 0.01414 0.00901 0.00247 92 2S 0.13174 -0.20261 -0.05768 -0.27246 0.21883 93 8 H 1S -0.04463 0.08675 0.00711 0.03433 0.05043 94 2S 0.18965 -0.31921 -0.11290 -0.14686 0.35556 95 9 H 1S -0.09468 0.00000 0.04809 -0.00256 0.00000 96 2S 0.27731 0.00000 -0.36128 0.16546 0.00000 97 10 H 1S -0.08606 0.00000 0.03964 -0.02207 0.00000 98 2S 0.23905 0.00000 -0.17319 0.18913 0.00000 99 11 H 1S -0.04463 -0.08675 0.00711 0.03433 -0.05043 100 2S 0.18965 0.31921 -0.11290 -0.14686 -0.35556 101 12 H 1S -0.06463 -0.06661 0.01414 0.00901 -0.00247 102 2S 0.13174 0.20261 -0.05768 -0.27246 -0.21883 103 13 H 1S -0.00931 -0.05742 -0.04285 -0.00086 0.06418 104 2S -0.00237 0.31603 0.24476 0.19013 0.35080 105 14 H 1S 0.00185 -0.04950 -0.01641 -0.02276 -0.00038 106 2S 0.08178 0.23993 0.18648 0.26079 0.20465 107 15 C 1S -0.31782 0.00000 -0.30113 0.09094 0.00000 108 2S 1.86371 0.00000 1.54239 -0.61462 0.00000 109 2PX 0.01198 0.00000 0.12254 -0.08989 0.00000 110 2PY 0.01461 0.00000 -0.04199 0.03787 0.00000 111 2PZ 0.00000 0.01823 0.00000 0.00000 0.01881 112 3S 1.46066 0.00000 2.16350 -0.71620 0.00000 113 3PX 0.03261 0.00000 -0.24821 0.05488 0.00000 114 3PY -0.15488 0.00000 0.10569 -0.09829 0.00000 115 3PZ 0.00000 0.10419 0.00000 0.00000 0.05962 116 4XX -1.19020 0.00000 -1.25007 0.56131 0.00000 117 4YY -1.21523 0.00000 -1.12556 0.33232 0.00000 118 4ZZ -1.22112 0.00000 -1.07028 0.36443 0.00000 119 4XY -0.00612 0.00000 0.03791 -0.07539 0.00000 120 4XZ 0.00000 -0.04223 0.00000 0.00000 -0.03421 121 4YZ 0.00000 0.00736 0.00000 0.00000 -0.01484 122 16 H 1S 0.06929 0.00000 0.03489 0.01252 0.00000 123 2S -0.39120 0.00000 -0.32142 0.00471 0.00000 124 17 H 1S 0.09546 -0.00443 0.02102 -0.01414 -0.02158 125 2S -0.31488 0.02311 -0.31603 0.12585 0.04282 126 18 H 1S 0.09546 0.00443 0.02102 -0.01414 0.02158 127 2S -0.31488 -0.02311 -0.31603 0.12585 -0.04282 128 19 H 1S -0.00931 0.05742 -0.04285 -0.00086 -0.06418 129 2S -0.00237 -0.31603 0.24476 0.19013 -0.35080 130 20 H 1S 0.00185 0.04950 -0.01641 -0.02276 0.00038 131 2S 0.08178 -0.23993 0.18648 0.26079 -0.20465 131 V Eigenvalues -- 4.39690 1 1 C 1S 0.06588 2 2S -0.28769 3 2PX 0.00635 4 2PY 0.01906 5 2PZ -0.06853 6 3S -0.76799 7 3PX -0.00257 8 3PY 0.09353 9 3PZ 0.33002 10 4XX 0.27298 11 4YY 0.17136 12 4ZZ 0.36591 13 4XY -0.04859 14 4XZ -0.09114 15 4YZ 0.05994 16 2 C 1S -0.29864 17 2S 1.23422 18 2PX -0.01359 19 2PY -0.07721 20 2PZ 0.00000 21 3S 2.90795 22 3PX -0.02952 23 3PY 0.46680 24 3PZ 0.00000 25 4XX -1.17829 26 4YY -1.00276 27 4ZZ -1.18667 28 4XY 0.03430 29 4XZ 0.00000 30 4YZ 0.00000 31 3 C 1S 0.06588 32 2S -0.28769 33 2PX 0.00635 34 2PY 0.01906 35 2PZ 0.06853 36 3S -0.76799 37 3PX -0.00257 38 3PY 0.09353 39 3PZ -0.33002 40 4XX 0.27298 41 4YY 0.17136 42 4ZZ 0.36591 43 4XY -0.04859 44 4XZ 0.09114 45 4YZ -0.05994 46 4 C 1S 0.20539 47 2S -0.85860 48 2PX -0.00377 49 2PY -0.03035 50 2PZ 0.06364 51 3S -2.11994 52 3PX -0.04780 53 3PY 0.02161 54 3PZ -0.53493 55 4XX 0.73606 56 4YY 0.70227 57 4ZZ 0.81984 58 4XY -0.04442 59 4XZ -0.08642 60 4YZ 0.09973 61 5 C 1S -0.33645 62 2S 1.51888 63 2PX -0.06220 64 2PY 0.06802 65 2PZ 0.00000 66 3S 3.36198 67 3PX 0.41011 68 3PY -0.45226 69 3PZ 0.00000 70 4XX -1.18026 71 4YY -1.18232 72 4ZZ -1.40986 73 4XY 0.02205 74 4XZ 0.00000 75 4YZ 0.00000 76 6 C 1S 0.20539 77 2S -0.85860 78 2PX -0.00377 79 2PY -0.03035 80 2PZ -0.06364 81 3S -2.11994 82 3PX -0.04780 83 3PY 0.02161 84 3PZ 0.53493 85 4XX 0.73606 86 4YY 0.70227 87 4ZZ 0.81984 88 4XY -0.04442 89 4XZ 0.08642 90 4YZ -0.09973 91 7 H 1S -0.01137 92 2S 0.10698 93 8 H 1S 0.06451 94 2S 0.27396 95 9 H 1S -0.04845 96 2S -0.34986 97 10 H 1S -0.01334 98 2S -0.30911 99 11 H 1S 0.06451 100 2S 0.27396 101 12 H 1S -0.01137 102 2S 0.10698 103 13 H 1S 0.03679 104 2S 0.11997 105 14 H 1S -0.01637 106 2S -0.00101 107 15 C 1S 0.11600 108 2S -0.53079 109 2PX -0.07795 110 2PY 0.03166 111 2PZ 0.00000 112 3S -1.32925 113 3PX 0.23196 114 3PY -0.24114 115 3PZ 0.00000 116 4XX 0.58521 117 4YY 0.38622 118 4ZZ 0.39502 119 4XY -0.03610 120 4XZ 0.00000 121 4YZ 0.00000 122 16 H 1S 0.02040 123 2S 0.06274 124 17 H 1S 0.02203 125 2S 0.16505 126 18 H 1S 0.02203 127 2S 0.16505 128 19 H 1S 0.03679 129 2S 0.11997 130 20 H 1S -0.01637 131 2S -0.00101 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05216 2 2S -0.05380 0.30596 3 2PX 0.00412 -0.00393 0.42261 4 2PY 0.00281 -0.00117 0.00035 0.37884 5 2PZ -0.00819 0.01154 0.01958 -0.01185 0.39991 6 3S -0.19995 0.30228 -0.02556 -0.00158 0.03894 7 3PX -0.00005 -0.00223 0.19581 0.00126 0.02847 8 3PY -0.00382 0.00341 -0.00206 0.19246 -0.00860 9 3PZ 0.00164 0.00615 0.03318 0.00323 0.15868 10 4XX -0.01858 0.00093 -0.01792 -0.00735 0.00201 11 4YY -0.01527 -0.00647 -0.00008 0.01430 0.00224 12 4ZZ -0.01693 -0.00212 0.01557 -0.00788 0.00016 13 4XY -0.00072 0.00135 -0.01239 0.00296 -0.00296 14 4XZ -0.00144 0.00294 -0.00157 -0.00354 0.01870 15 4YZ 0.00183 -0.00351 -0.00342 -0.00493 -0.01123 16 2 C 1S 0.01314 -0.02407 -0.03571 0.01921 0.06439 17 2S -0.02472 0.04232 0.07764 -0.04537 -0.13639 18 2PX 0.03090 -0.06160 -0.05962 0.07610 0.13816 19 2PY -0.01644 0.03384 0.04988 0.11120 -0.05588 20 2PZ -0.05860 0.11806 0.14287 -0.08271 -0.24398 21 3S 0.00991 -0.00651 0.07801 -0.01897 -0.14484 22 3PX 0.00154 -0.00897 -0.01332 0.02713 0.05026 23 3PY -0.00352 0.01082 0.01892 0.06638 -0.02144 24 3PZ 0.00088 0.01675 0.05055 -0.02741 -0.07258 25 4XX 0.00112 -0.00304 -0.01354 0.00009 0.00241 26 4YY 0.00118 -0.00242 -0.00170 0.00762 0.00376 27 4ZZ -0.00444 0.00724 0.00957 -0.00473 0.00519 28 4XY 0.00072 -0.00127 0.00057 -0.00622 0.00265 29 4XZ 0.00498 -0.00938 0.00275 0.00431 0.01072 30 4YZ -0.00227 0.00456 0.00422 0.01048 -0.00579 31 3 C 1S -0.00361 0.00593 -0.00111 -0.00287 -0.01463 32 2S 0.00593 -0.01619 0.00262 0.00654 0.03388 33 2PX -0.00111 0.00262 -0.01389 -0.01308 0.00630 34 2PY -0.00287 0.00654 -0.01308 -0.02603 -0.00986 35 2PZ 0.01463 -0.03388 -0.00630 0.00986 0.06073 36 3S 0.01320 -0.01313 0.01673 0.00672 0.07196 37 3PX -0.00062 0.00320 -0.01168 -0.01435 0.01268 38 3PY -0.00248 0.00672 -0.01565 -0.01457 -0.01336 39 3PZ 0.00926 -0.01452 -0.00228 -0.00574 0.04162 40 4XX 0.00049 -0.00143 -0.00115 0.00379 0.00443 41 4YY -0.00014 -0.00022 -0.00066 -0.00321 0.00089 42 4ZZ -0.00162 0.00287 0.00260 -0.00114 -0.00927 43 4XY -0.00014 0.00018 0.00117 0.00105 -0.00046 44 4XZ 0.00092 -0.00182 -0.00006 0.00217 0.00413 45 4YZ -0.00033 0.00094 0.00085 0.00215 -0.00161 46 4 C 1S -0.00153 0.00306 0.00103 0.00995 -0.00318 47 2S 0.00314 -0.00338 -0.00427 -0.02168 0.00459 48 2PX -0.00050 0.00352 0.00167 0.00325 0.00006 49 2PY -0.00125 0.00395 0.00901 0.03336 -0.00943 50 2PZ 0.00528 -0.00860 -0.00123 -0.02602 0.00679 51 3S 0.00351 -0.01329 0.00685 -0.03297 0.00979 52 3PX -0.00094 0.00246 0.00246 0.00393 -0.00449 53 3PY -0.00029 0.00329 0.00411 0.02555 -0.00536 54 3PZ 0.00345 -0.00858 0.00280 -0.01146 0.00756 55 4XX 0.00009 0.00017 -0.00005 0.00046 -0.00032 56 4YY -0.00014 0.00038 -0.00098 0.00068 0.00070 57 4ZZ -0.00004 -0.00005 0.00054 0.00017 -0.00048 58 4XY 0.00014 -0.00035 0.00021 -0.00073 0.00014 59 4XZ -0.00013 0.00026 -0.00020 0.00148 0.00019 60 4YZ -0.00022 0.00089 -0.00024 -0.00136 -0.00135 61 5 C 1S -0.00229 0.00428 -0.00507 0.00960 -0.00483 62 2S 0.00394 -0.01104 0.01146 -0.02284 0.01107 63 2PX 0.00061 -0.00222 -0.00987 -0.01497 0.00928 64 2PY -0.01095 0.02506 -0.01141 0.03803 -0.00798 65 2PZ 0.00510 -0.01593 0.01287 -0.02856 0.01563 66 3S 0.00473 -0.00483 0.02469 -0.04246 0.02348 67 3PX -0.00103 0.00205 -0.01225 -0.01756 0.01033 68 3PY -0.00781 0.01368 -0.00546 0.02453 -0.00292 69 3PZ 0.00407 -0.00964 0.01298 -0.02426 0.02043 70 4XX 0.00033 -0.00113 0.00079 -0.00251 0.00042 71 4YY -0.00160 0.00319 -0.00222 0.00712 -0.00097 72 4ZZ 0.00037 -0.00129 0.00046 -0.00264 0.00017 73 4XY 0.00022 -0.00051 -0.00035 -0.00208 0.00005 74 4XZ 0.00021 -0.00068 -0.00006 -0.00097 0.00044 75 4YZ 0.00077 -0.00137 0.00033 -0.00645 0.00019 76 6 C 1S 0.00709 -0.01190 0.00035 -0.05158 -0.00054 77 2S -0.01220 0.01608 -0.00101 0.10304 0.00391 78 2PX 0.00004 -0.00087 -0.00213 -0.00707 0.00034 79 2PY 0.05557 -0.11396 0.00384 -0.29540 -0.01304 80 2PZ 0.00357 -0.00379 0.00195 -0.00701 -0.00141 81 3S 0.01339 -0.01162 0.00602 0.09880 -0.00819 82 3PX 0.00096 -0.00114 -0.00298 0.00014 -0.00156 83 3PY 0.00969 -0.03147 0.00024 -0.12886 -0.01472 84 3PZ 0.00270 -0.00332 -0.00051 -0.02144 0.00164 85 4XX 0.00209 -0.00484 -0.00176 -0.00849 -0.00020 86 4YY -0.00703 0.01268 -0.00053 0.01164 0.00101 87 4ZZ 0.00186 -0.00441 0.00258 -0.00764 -0.00021 88 4XY 0.00021 -0.00059 -0.01092 -0.00207 -0.00003 89 4XZ 0.00006 -0.00025 -0.00015 -0.00156 0.00222 90 4YZ 0.00017 -0.00009 0.00042 0.00203 -0.01016 91 7 H 1S 0.00819 -0.01758 0.01145 -0.01840 -0.01639 92 2S 0.00839 -0.01653 0.01963 -0.03143 -0.02859 93 8 H 1S 0.00777 -0.02012 -0.02066 -0.03609 -0.00324 94 2S 0.00820 -0.01891 -0.04226 -0.05547 -0.00010 95 9 H 1S 0.00342 -0.00756 0.01017 -0.01078 0.00000 96 2S 0.00171 -0.00492 -0.00492 -0.01397 -0.00012 97 10 H 1S -0.00807 0.01712 -0.00773 0.03156 -0.00217 98 2S -0.00772 0.01837 -0.01381 0.04651 -0.00695 99 11 H 1S 0.00107 0.00059 0.00237 0.00160 -0.00071 100 2S 0.00125 -0.00082 -0.00028 0.00200 0.00078 101 12 H 1S -0.00095 0.00058 0.00115 0.01138 -0.00002 102 2S -0.00004 -0.00187 0.00376 0.01379 0.00568 103 13 H 1S 0.00431 -0.01011 0.00606 0.02339 0.02011 104 2S 0.00163 -0.00447 -0.01082 0.01756 0.01683 105 14 H 1S -0.00751 0.01626 0.00797 -0.00447 -0.03372 106 2S -0.00781 0.01837 0.00938 -0.01039 -0.05383 107 15 C 1S -0.00375 0.00712 0.01349 -0.00560 -0.00558 108 2S 0.00727 -0.01660 -0.03110 0.01432 0.01211 109 2PX -0.01112 0.02466 0.03788 -0.02597 -0.03583 110 2PY 0.00461 -0.01384 -0.02158 -0.02170 0.01114 111 2PZ 0.00915 -0.02261 -0.02569 0.01106 0.00472 112 3S 0.01011 -0.01724 -0.06750 0.02425 0.01328 113 3PX -0.00465 0.00793 0.02444 -0.01451 -0.02508 114 3PY 0.00392 -0.00986 -0.02671 -0.01705 0.00736 115 3PZ 0.00374 -0.01186 -0.01251 -0.00427 0.00283 116 4XX -0.00007 -0.00025 0.00049 -0.00284 -0.00163 117 4YY -0.00055 0.00092 0.00061 0.00490 -0.00103 118 4ZZ -0.00050 0.00083 0.00130 -0.00227 -0.00029 119 4XY 0.00011 -0.00029 -0.00110 -0.00252 0.00040 120 4XZ 0.00177 -0.00348 -0.00633 0.00356 0.00624 121 4YZ -0.00008 0.00010 0.00079 0.00047 -0.00132 122 16 H 1S -0.00080 0.00422 0.00351 0.02869 -0.00395 123 2S -0.00228 0.00607 0.00752 0.02319 -0.00530 124 17 H 1S -0.00705 0.01569 0.02178 -0.02442 -0.01909 125 2S -0.00855 0.01789 0.03880 -0.03815 -0.02568 126 18 H 1S 0.00612 -0.01535 -0.02258 -0.00102 0.01024 127 2S 0.00404 -0.00893 -0.01156 0.00045 0.02186 128 19 H 1S -0.05589 0.10641 -0.25914 -0.06757 -0.00444 129 2S -0.00592 0.02014 -0.18521 -0.04646 -0.00096 130 20 H 1S -0.05669 0.10920 0.13059 -0.08722 0.21977 131 2S -0.00802 0.02344 0.08936 -0.06388 0.15685 6 7 8 9 10 6 3S 0.33240 7 3PX -0.00799 0.09363 8 3PY 0.00538 -0.00086 0.10220 9 3PZ 0.01125 0.02104 0.00186 0.06832 10 4XX 0.00348 -0.00802 -0.00336 -0.00033 0.00132 11 4YY -0.00580 0.00018 0.00642 0.00086 -0.00019 12 4ZZ -0.00228 0.00679 -0.00370 0.00119 -0.00056 13 4XY 0.00207 -0.00559 0.00144 -0.00202 0.00050 14 4XZ 0.00480 0.00032 -0.00209 0.00673 0.00012 15 4YZ -0.00517 -0.00238 -0.00219 -0.00444 0.00016 16 2 C 1S 0.00773 -0.00648 0.00234 0.00980 0.00101 17 2S -0.00837 0.01827 -0.01117 -0.02825 -0.00268 18 2PX -0.05330 -0.01889 0.03967 0.06128 0.00987 19 2PY 0.03496 0.01985 0.05623 -0.01331 -0.00512 20 2PZ 0.10542 0.05943 -0.04124 -0.09517 -0.00099 21 3S -0.05711 0.01717 0.00022 -0.03004 -0.00373 22 3PX -0.00390 -0.00236 0.01425 0.02131 0.00298 23 3PY 0.01212 0.00706 0.03425 -0.00260 -0.00183 24 3PZ 0.00780 0.01984 -0.01367 -0.02653 -0.00079 25 4XX -0.00230 -0.00567 0.00038 0.00003 0.00082 26 4YY -0.00103 -0.00054 0.00332 0.00089 -0.00008 27 4ZZ 0.00899 0.00494 -0.00281 0.00170 -0.00049 28 4XY -0.00039 0.00099 -0.00353 0.00045 0.00009 29 4XZ -0.01055 0.00179 0.00266 0.00480 -0.00028 30 4YZ 0.00476 0.00216 0.00532 -0.00239 -0.00038 31 3 C 1S 0.01320 -0.00062 -0.00248 -0.00926 0.00049 32 2S -0.01313 0.00320 0.00672 0.01452 -0.00143 33 2PX 0.01673 -0.01168 -0.01565 0.00228 -0.00115 34 2PY 0.00672 -0.01435 -0.01457 0.00574 0.00379 35 2PZ -0.07196 -0.01268 0.01336 0.04162 -0.00443 36 3S -0.00266 0.01211 0.00899 0.02909 -0.00150 37 3PX 0.01211 -0.00657 -0.01234 0.00316 0.00018 38 3PY 0.00899 -0.01234 -0.00584 -0.00019 0.00237 39 3PZ -0.02909 -0.00316 0.00019 0.02110 -0.00164 40 4XX -0.00150 0.00018 0.00237 0.00164 0.00018 41 4YY -0.00039 -0.00051 -0.00203 0.00053 0.00023 42 4ZZ 0.00246 0.00063 -0.00069 -0.00367 -0.00033 43 4XY -0.00066 0.00065 0.00088 0.00007 0.00000 44 4XZ -0.00361 -0.00055 0.00160 0.00296 -0.00011 45 4YZ 0.00151 0.00028 0.00057 -0.00078 0.00005 46 4 C 1S 0.00582 0.00159 0.00636 -0.00234 -0.00024 47 2S -0.01585 -0.00380 -0.01583 0.00737 0.00087 48 2PX -0.01123 0.00139 -0.00001 0.00176 0.00105 49 2PY -0.00143 0.00853 0.01811 -0.00706 -0.00294 50 2PZ -0.03602 -0.01323 -0.01965 0.01040 0.00074 51 3S -0.03168 -0.00048 -0.02365 0.01066 0.00027 52 3PX -0.00440 0.00123 0.00159 -0.00127 0.00025 53 3PY 0.00082 0.00303 0.01499 -0.00221 -0.00174 54 3PZ -0.02322 -0.00537 -0.00918 0.00815 0.00040 55 4XX -0.00089 0.00044 0.00030 -0.00056 0.00005 56 4YY 0.00147 -0.00078 0.00100 0.00076 0.00011 57 4ZZ 0.00094 0.00049 -0.00029 -0.00059 -0.00019 58 4XY -0.00140 0.00028 -0.00046 -0.00004 0.00006 59 4XZ 0.00135 0.00017 0.00092 0.00021 -0.00007 60 4YZ 0.00181 -0.00017 -0.00060 -0.00064 0.00017 61 5 C 1S 0.00474 -0.00452 0.00622 -0.00224 0.00001 62 2S -0.00386 0.00788 -0.01170 0.00168 -0.00049 63 2PX -0.00174 -0.01402 -0.01659 0.01615 -0.00075 64 2PY 0.05715 -0.00700 0.04337 0.01015 0.00160 65 2PZ -0.00306 0.01299 -0.02079 -0.00021 -0.00114 66 3S 0.01030 0.01566 -0.01848 0.00467 -0.00052 67 3PX 0.00549 -0.00926 -0.01130 0.00882 0.00035 68 3PY 0.02770 -0.00366 0.02293 0.00625 0.00072 69 3PZ -0.00473 0.00884 -0.01387 0.00680 -0.00047 70 4XX -0.00234 0.00114 -0.00169 -0.00094 0.00012 71 4YY 0.00534 -0.00140 0.00514 0.00069 0.00009 72 4ZZ -0.00276 -0.00010 -0.00240 0.00028 -0.00015 73 4XY 0.00002 0.00016 -0.00048 -0.00036 0.00010 74 4XZ -0.00017 0.00038 -0.00104 -0.00029 -0.00002 75 4YZ -0.00182 -0.00018 -0.00310 0.00036 0.00018 76 6 C 1S 0.01310 -0.00065 -0.00903 -0.00007 0.00176 77 2S -0.01549 0.00002 0.02834 0.00179 -0.00400 78 2PX -0.00676 0.00704 -0.01034 -0.00504 0.00276 79 2PY -0.12473 0.00011 -0.15930 -0.01055 0.00408 80 2PZ -0.03180 -0.00823 0.00224 0.00957 0.00029 81 3S -0.04531 0.00289 0.02325 -0.00394 -0.00478 82 3PX -0.00383 0.00199 -0.00372 -0.00357 0.00105 83 3PY -0.03418 -0.00154 -0.06790 -0.00738 0.00190 84 3PZ -0.01678 -0.00496 -0.00742 0.00513 0.00037 85 4XX -0.00582 -0.00020 -0.00490 -0.00094 0.00034 86 4YY 0.01488 -0.00015 0.00731 0.00092 -0.00003 87 4ZZ -0.00548 0.00044 -0.00406 0.00044 -0.00012 88 4XY -0.00076 -0.00488 -0.00152 -0.00090 0.00055 89 4XZ 0.00123 0.00073 -0.00088 -0.00001 0.00008 90 4YZ -0.00220 -0.00049 0.00068 -0.00395 -0.00015 91 7 H 1S -0.04612 -0.00358 -0.01498 0.00069 -0.00190 92 2S -0.03405 0.00116 -0.01690 -0.00516 -0.00127 93 8 H 1S -0.03835 -0.00459 -0.03247 -0.00751 0.00216 94 2S -0.02664 -0.01407 -0.03412 -0.00805 0.00406 95 9 H 1S -0.01147 0.01249 -0.00417 -0.01140 0.00045 96 2S -0.01128 0.00436 -0.00682 -0.00975 0.00138 97 10 H 1S 0.04100 -0.00472 0.03160 0.00791 0.00082 98 2S 0.03526 -0.00847 0.03581 0.00485 0.00066 99 11 H 1S -0.01455 0.00323 -0.00110 0.00044 0.00039 100 2S -0.01175 0.00365 0.00034 -0.00205 0.00071 101 12 H 1S 0.01342 0.00669 0.00706 -0.00272 -0.00132 102 2S 0.00911 0.00634 0.00774 -0.00004 -0.00156 103 13 H 1S -0.01753 0.00890 0.01893 0.00723 0.00007 104 2S -0.01015 0.00010 0.01319 0.00523 0.00151 105 14 H 1S 0.03888 0.00828 -0.00813 -0.02417 0.00015 106 2S 0.03159 0.00572 -0.01071 -0.03000 -0.00018 107 15 C 1S 0.01171 0.00643 -0.00449 -0.00290 -0.00167 108 2S -0.01867 -0.01383 0.01068 0.00326 0.00316 109 2PX 0.04499 0.02307 -0.02111 -0.02943 -0.00647 110 2PY -0.01556 -0.00120 -0.01337 0.00936 0.00480 111 2PZ -0.04611 -0.00841 0.01559 0.00296 0.00240 112 3S -0.01392 -0.02977 0.01555 0.00027 0.00423 113 3PX 0.01295 0.01266 -0.00979 -0.01428 -0.00295 114 3PY -0.00974 -0.00678 -0.01013 0.00289 0.00319 115 3PZ -0.02329 -0.00412 0.00288 0.00166 0.00143 116 4XX -0.00205 -0.00013 -0.00113 0.00034 0.00020 117 4YY 0.00111 -0.00025 0.00267 -0.00053 -0.00027 118 4ZZ 0.00196 0.00122 -0.00164 -0.00083 -0.00016 119 4XY 0.00033 -0.00039 -0.00148 -0.00066 -0.00007 120 4XZ -0.00407 -0.00260 0.00222 0.00238 0.00017 121 4YZ -0.00057 0.00045 0.00050 -0.00047 0.00002 122 16 H 1S 0.00461 -0.00413 0.01757 -0.00447 -0.00206 123 2S 0.00695 -0.00022 0.01315 -0.00399 -0.00196 124 17 H 1S 0.03212 0.01136 -0.01945 -0.01270 -0.00154 125 2S 0.02810 0.01848 -0.02536 -0.01327 -0.00190 126 18 H 1S -0.02137 -0.00472 0.00268 -0.00042 0.00112 127 2S -0.01190 -0.00057 0.00101 0.00534 -0.00007 128 19 H 1S 0.12090 -0.11946 -0.03145 -0.01807 0.01355 129 2S 0.02768 -0.08333 -0.02212 -0.01270 0.01019 130 20 H 1S 0.11901 0.07016 -0.04506 0.09284 -0.00251 131 2S 0.02873 0.04827 -0.03401 0.06506 -0.00264 11 12 13 14 15 11 4YY 0.00110 12 4ZZ -0.00023 0.00125 13 4XY 0.00001 -0.00053 0.00079 14 4XZ -0.00003 0.00004 -0.00004 0.00110 15 4YZ -0.00014 0.00002 0.00007 -0.00057 0.00084 16 2 C 1S 0.00190 -0.00470 0.00147 0.00499 -0.00263 17 2S -0.00480 0.00883 -0.00301 -0.00986 0.00551 18 2PX 0.00509 -0.01134 -0.00040 -0.00084 -0.00335 19 2PY 0.00029 0.00187 0.00210 -0.00278 -0.00334 20 2PZ -0.00609 -0.00033 -0.00404 -0.01216 0.00623 21 3S -0.00265 0.00794 -0.00303 -0.01074 0.00610 22 3PX 0.00135 -0.00346 0.00002 0.00022 -0.00161 23 3PY 0.00053 -0.00001 0.00116 -0.00177 -0.00199 24 3PZ -0.00166 0.00043 -0.00186 -0.00397 0.00290 25 4XX 0.00007 -0.00074 0.00031 0.00005 0.00011 26 4YY 0.00043 -0.00039 0.00015 0.00025 -0.00033 27 4ZZ -0.00025 0.00054 -0.00025 0.00050 -0.00026 28 4XY -0.00021 0.00008 0.00000 0.00022 0.00003 29 4XZ 0.00032 0.00028 -0.00017 0.00042 -0.00025 30 4YZ 0.00035 -0.00022 0.00002 -0.00029 -0.00002 31 3 C 1S -0.00014 -0.00162 -0.00014 -0.00092 0.00033 32 2S -0.00022 0.00287 0.00018 0.00182 -0.00094 33 2PX -0.00066 0.00260 0.00117 0.00006 -0.00085 34 2PY -0.00321 -0.00114 0.00105 -0.00217 -0.00215 35 2PZ -0.00089 0.00927 0.00046 0.00413 -0.00161 36 3S -0.00039 0.00246 -0.00066 0.00361 -0.00151 37 3PX -0.00051 0.00063 0.00065 0.00055 -0.00028 38 3PY -0.00203 -0.00069 0.00088 -0.00160 -0.00057 39 3PZ -0.00053 0.00367 -0.00007 0.00296 -0.00078 40 4XX 0.00023 -0.00033 0.00000 0.00011 -0.00005 41 4YY -0.00007 -0.00014 -0.00004 0.00000 -0.00004 42 4ZZ -0.00014 0.00034 0.00001 -0.00035 0.00025 43 4XY -0.00004 0.00001 0.00001 -0.00001 -0.00002 44 4XZ 0.00000 0.00035 0.00001 0.00008 -0.00014 45 4YZ 0.00004 -0.00025 0.00002 -0.00014 -0.00007 46 4 C 1S 0.00028 -0.00008 0.00024 -0.00007 -0.00013 47 2S -0.00051 0.00021 -0.00062 0.00005 0.00075 48 2PX -0.00013 -0.00003 0.00022 -0.00012 -0.00024 49 2PY 0.00269 0.00019 -0.00055 0.00063 0.00293 50 2PZ -0.00106 0.00043 -0.00050 -0.00004 0.00111 51 3S -0.00009 0.00095 -0.00168 0.00026 0.00140 52 3PX -0.00010 0.00009 -0.00004 -0.00009 -0.00038 53 3PY 0.00127 0.00037 -0.00033 0.00011 0.00140 54 3PZ -0.00045 0.00031 -0.00025 -0.00009 0.00069 55 4XX 0.00003 -0.00004 0.00006 0.00001 0.00019 56 4YY -0.00016 0.00002 0.00014 -0.00006 -0.00005 57 4ZZ 0.00016 0.00001 -0.00013 0.00006 -0.00020 58 4XY 0.00004 -0.00007 -0.00009 0.00003 0.00001 59 4XZ 0.00006 0.00001 0.00003 0.00000 -0.00011 60 4YZ -0.00005 -0.00023 0.00002 -0.00013 0.00014 61 5 C 1S -0.00047 -0.00037 0.00098 -0.00049 0.00110 62 2S 0.00041 0.00058 -0.00207 0.00107 -0.00240 63 2PX 0.00162 -0.00064 -0.00194 0.00029 -0.00275 64 2PY -0.00261 -0.00039 0.00398 -0.00233 0.00281 65 2PZ 0.00191 0.00086 -0.00392 0.00166 -0.00601 66 3S -0.00129 0.00160 -0.00263 0.00195 -0.00254 67 3PX 0.00016 -0.00045 -0.00103 0.00048 -0.00097 68 3PY -0.00082 -0.00043 0.00206 -0.00122 0.00119 69 3PZ 0.00006 0.00120 -0.00210 0.00135 -0.00271 70 4XX -0.00008 0.00003 0.00022 0.00010 0.00006 71 4YY -0.00007 -0.00017 0.00025 -0.00019 -0.00005 72 4ZZ 0.00024 0.00007 -0.00033 0.00002 0.00019 73 4XY -0.00014 0.00005 0.00004 0.00001 0.00019 74 4XZ 0.00014 -0.00004 0.00008 0.00007 -0.00024 75 4YZ -0.00035 0.00015 0.00007 -0.00001 0.00023 76 6 C 1S -0.00658 0.00175 -0.00017 0.00020 0.00030 77 2S 0.01140 -0.00408 0.00002 -0.00022 -0.00078 78 2PX -0.00107 -0.00195 0.01208 0.00057 -0.00036 79 2PY -0.00656 0.00626 -0.00258 0.00075 0.00566 80 2PZ 0.00016 0.00111 -0.00017 -0.00229 0.01191 81 3S 0.01205 -0.00388 0.00006 -0.00079 -0.00016 82 3PX -0.00027 -0.00092 0.00591 0.00040 -0.00035 83 3PY -0.00353 0.00290 -0.00117 -0.00002 0.00248 84 3PZ -0.00064 0.00110 -0.00074 -0.00078 0.00582 85 4XX -0.00017 0.00002 0.00051 0.00005 0.00027 86 4YY -0.00010 -0.00023 0.00020 0.00003 -0.00038 87 4ZZ -0.00010 0.00037 -0.00066 -0.00004 0.00027 88 4XY 0.00000 -0.00044 0.00059 0.00009 0.00012 89 4XZ -0.00011 -0.00002 0.00014 0.00024 -0.00051 90 4YZ 0.00008 -0.00001 0.00005 -0.00051 0.00048 91 7 H 1S 0.00312 0.00125 -0.00455 -0.00207 0.00737 92 2S 0.00020 0.00195 -0.00346 -0.00225 0.00572 93 8 H 1S 0.00177 -0.00186 0.00729 0.00043 0.00157 94 2S -0.00119 -0.00167 0.00637 0.00069 0.00158 95 9 H 1S -0.00068 0.00058 0.00057 0.00069 0.00051 96 2S -0.00078 -0.00015 0.00172 0.00056 0.00112 97 10 H 1S -0.00122 -0.00053 0.00191 -0.00129 0.00035 98 2S -0.00058 -0.00107 0.00199 -0.00144 0.00021 99 11 H 1S 0.00037 0.00001 -0.00016 0.00015 0.00094 100 2S 0.00032 -0.00044 0.00047 0.00024 0.00092 101 12 H 1S 0.00109 0.00028 -0.00030 0.00048 -0.00044 102 2S 0.00105 0.00062 -0.00024 0.00079 -0.00133 103 13 H 1S 0.00119 -0.00096 -0.00059 0.00113 0.00023 104 2S 0.00092 -0.00209 0.00020 0.00060 0.00029 105 14 H 1S 0.00051 -0.00237 -0.00008 -0.00159 0.00119 106 2S -0.00001 -0.00175 -0.00013 -0.00217 0.00171 107 15 C 1S -0.00058 0.00118 -0.00001 0.00064 -0.00013 108 2S 0.00084 -0.00250 0.00007 -0.00127 0.00029 109 2PX -0.00268 0.00520 0.00149 0.00429 -0.00150 110 2PY -0.00303 -0.00182 0.00069 -0.00235 -0.00077 111 2PZ -0.00010 -0.00171 -0.00048 -0.00081 0.00069 112 3S 0.00121 -0.00432 0.00116 -0.00047 -0.00009 113 3PX -0.00145 0.00291 0.00032 0.00093 -0.00007 114 3PY -0.00156 -0.00158 0.00106 -0.00070 -0.00010 115 3PZ -0.00044 -0.00064 -0.00047 -0.00034 0.00027 116 4XX -0.00012 0.00008 -0.00014 -0.00032 0.00019 117 4YY 0.00026 -0.00001 0.00006 0.00008 -0.00004 118 4ZZ -0.00020 0.00018 0.00007 0.00020 -0.00012 119 4XY 0.00001 0.00004 0.00001 0.00023 0.00005 120 4XZ 0.00018 -0.00014 0.00014 0.00027 -0.00013 121 4YZ -0.00001 -0.00004 -0.00004 -0.00010 0.00004 122 16 H 1S 0.00245 0.00009 -0.00021 0.00086 0.00038 123 2S 0.00163 0.00032 0.00029 0.00080 0.00005 124 17 H 1S -0.00148 0.00168 0.00039 0.00045 -0.00040 125 2S -0.00190 0.00230 -0.00058 0.00004 0.00007 126 18 H 1S -0.00090 -0.00029 0.00051 0.00088 -0.00043 127 2S -0.00040 0.00049 0.00056 0.00177 -0.00082 128 19 H 1S -0.00456 -0.00910 0.00812 0.00232 0.00164 129 2S -0.00234 -0.00707 0.00647 0.00096 0.00177 130 20 H 1S -0.00392 0.00647 -0.00543 0.01146 -0.00762 131 2S -0.00188 0.00543 -0.00430 0.00831 -0.00539 16 17 18 19 20 16 2 C 1S 2.05818 17 2S -0.08100 0.38174 18 2PX 0.00152 -0.00535 0.45035 19 2PY 0.00164 -0.00432 -0.08024 0.17473 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.48221 21 3S -0.19529 0.33241 0.00080 0.00332 0.00000 22 3PX 0.00395 -0.00889 0.13499 -0.01664 0.00000 23 3PY -0.00469 -0.00032 -0.00317 0.08575 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.14115 25 4XX -0.01442 -0.00667 0.01350 -0.00461 0.00000 26 4YY -0.01064 -0.01601 0.00086 0.00231 0.00000 27 4ZZ -0.01500 -0.00545 -0.01452 0.00314 0.00000 28 4XY 0.00198 -0.00416 -0.00247 -0.00050 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01589 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00710 31 3 C 1S 0.01314 -0.02472 0.03090 -0.01644 0.05860 32 2S -0.02407 0.04232 -0.06160 0.03384 -0.11806 33 2PX -0.03571 0.07764 -0.05962 0.04988 -0.14287 34 2PY 0.01921 -0.04537 0.07610 0.11120 0.08271 35 2PZ -0.06439 0.13639 -0.13816 0.05588 -0.24398 36 3S 0.00773 -0.00837 -0.05330 0.03496 -0.10542 37 3PX -0.00648 0.01827 -0.01889 0.01985 -0.05943 38 3PY 0.00234 -0.01117 0.03967 0.05623 0.04124 39 3PZ -0.00980 0.02825 -0.06128 0.01331 -0.09517 40 4XX 0.00101 -0.00268 0.00987 -0.00512 0.00099 41 4YY 0.00190 -0.00480 0.00509 0.00029 0.00609 42 4ZZ -0.00470 0.00883 -0.01134 0.00187 0.00033 43 4XY 0.00147 -0.00301 -0.00040 0.00210 0.00404 44 4XZ -0.00499 0.00986 0.00084 0.00278 -0.01216 45 4YZ 0.00263 -0.00551 0.00335 0.00334 0.00623 46 4 C 1S -0.00276 0.00524 -0.00431 -0.00098 -0.00682 47 2S 0.00356 -0.01326 0.01134 -0.00003 0.01905 48 2PX 0.00452 -0.01490 0.00472 0.01655 0.01444 49 2PY -0.00926 0.02650 -0.04896 -0.09182 -0.02822 50 2PZ 0.00577 -0.01712 0.01543 0.00584 0.02310 51 3S 0.01230 -0.01484 0.00592 -0.01347 0.02247 52 3PX 0.00573 -0.01115 -0.00565 0.01046 0.01125 53 3PY -0.00990 0.01998 -0.02938 -0.03145 -0.02338 54 3PZ 0.00747 -0.01070 0.01341 0.00807 0.01093 55 4XX -0.00028 -0.00005 0.00008 -0.00296 0.00100 56 4YY -0.00037 0.00006 0.00048 0.00639 -0.00169 57 4ZZ -0.00077 0.00150 -0.00168 -0.00316 -0.00190 58 4XY 0.00092 -0.00228 0.00181 -0.00279 0.00396 59 4XZ -0.00068 0.00159 -0.00069 0.00064 -0.00254 60 4YZ 0.00130 -0.00318 0.00400 -0.00197 0.00673 61 5 C 1S -0.00170 0.00412 -0.00279 0.00562 0.00000 62 2S 0.00408 -0.00632 0.00736 -0.01336 0.00000 63 2PX 0.00374 -0.01158 0.00911 -0.01664 0.00000 64 2PY -0.00511 0.01247 0.00202 0.05695 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01919 66 3S -0.00055 -0.00990 -0.00436 -0.01758 0.00000 67 3PX -0.00046 -0.00587 0.00851 -0.01727 0.00000 68 3PY -0.00098 0.00571 0.00580 0.03060 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01362 70 4XX 0.00012 -0.00036 0.00009 -0.00163 0.00000 71 4YY 0.00002 -0.00005 0.00203 0.00664 0.00000 72 4ZZ -0.00013 0.00099 -0.00154 -0.00432 0.00000 73 4XY 0.00003 0.00058 -0.00057 -0.00128 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00158 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00218 76 6 C 1S -0.00276 0.00524 -0.00431 -0.00098 0.00682 77 2S 0.00356 -0.01326 0.01134 -0.00003 -0.01905 78 2PX 0.00452 -0.01490 0.00472 0.01655 -0.01444 79 2PY -0.00926 0.02650 -0.04896 -0.09182 0.02822 80 2PZ -0.00577 0.01712 -0.01543 -0.00584 0.02310 81 3S 0.01230 -0.01484 0.00592 -0.01347 -0.02247 82 3PX 0.00573 -0.01115 -0.00565 0.01046 -0.01125 83 3PY -0.00990 0.01998 -0.02938 -0.03145 0.02338 84 3PZ -0.00747 0.01070 -0.01341 -0.00807 0.01093 85 4XX -0.00028 -0.00005 0.00008 -0.00296 -0.00100 86 4YY -0.00037 0.00006 0.00048 0.00639 0.00169 87 4ZZ -0.00077 0.00150 -0.00168 -0.00316 0.00190 88 4XY 0.00092 -0.00228 0.00181 -0.00279 -0.00396 89 4XZ 0.00068 -0.00159 0.00069 -0.00064 -0.00254 90 4YZ -0.00130 0.00318 -0.00400 0.00197 0.00673 91 7 H 1S -0.00708 0.01888 -0.02021 -0.02099 0.02882 92 2S -0.00601 0.01905 -0.02323 -0.00992 0.04082 93 8 H 1S 0.00260 -0.00897 -0.00147 -0.01513 -0.01352 94 2S 0.00283 -0.00863 0.00779 -0.01873 -0.01297 95 9 H 1S 0.00057 0.00122 -0.00347 -0.00571 0.00000 96 2S -0.00006 -0.00024 0.00173 -0.01128 0.00000 97 10 H 1S -0.00080 0.00239 0.00978 0.04173 0.00000 98 2S 0.00025 -0.00073 0.01191 0.04472 0.00000 99 11 H 1S 0.00260 -0.00897 -0.00147 -0.01513 0.01352 100 2S 0.00283 -0.00863 0.00779 -0.01873 0.01297 101 12 H 1S -0.00708 0.01888 -0.02021 -0.02099 -0.02882 102 2S -0.00601 0.01905 -0.02323 -0.00992 -0.04082 103 13 H 1S 0.00957 -0.02474 0.02267 -0.03773 0.02267 104 2S 0.01122 -0.02520 0.05225 -0.03504 0.03021 105 14 H 1S 0.00968 -0.02243 -0.00371 -0.02012 0.04135 106 2S 0.01040 -0.02208 -0.01542 -0.01741 0.06980 107 15 C 1S 0.01271 -0.02373 -0.06543 0.01799 0.00000 108 2S -0.02434 0.04092 0.13167 -0.03418 0.00000 109 2PX 0.07073 -0.14846 -0.29172 0.12105 0.00000 110 2PY -0.02666 0.05982 0.14178 0.06360 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.01167 112 3S 0.00712 -0.00512 0.12310 -0.02814 0.00000 113 3PX 0.01321 -0.03457 -0.11907 0.05180 0.00000 114 3PY -0.00170 0.01302 0.06755 0.02502 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00956 116 4XX -0.00720 0.01306 0.00857 -0.00370 0.00000 117 4YY 0.00182 -0.00472 -0.00660 -0.00081 0.00000 118 4ZZ 0.00285 -0.00645 -0.00932 0.00691 0.00000 119 4XY 0.00296 -0.00605 -0.00728 -0.00229 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01271 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00319 122 16 H 1S 0.00861 -0.02480 -0.04126 -0.04612 0.00000 123 2S 0.01400 -0.02944 -0.05171 -0.01895 0.00000 124 17 H 1S 0.00864 -0.02134 -0.02689 0.03322 0.01886 125 2S 0.00829 -0.01867 -0.04604 0.02590 0.04225 126 18 H 1S 0.00864 -0.02134 -0.02689 0.03322 -0.01886 127 2S 0.00829 -0.01867 -0.04604 0.02590 -0.04225 128 19 H 1S 0.00957 -0.02474 0.02267 -0.03773 -0.02267 129 2S 0.01122 -0.02520 0.05225 -0.03504 -0.03021 130 20 H 1S 0.00968 -0.02243 -0.00371 -0.02012 -0.04135 131 2S 0.01040 -0.02208 -0.01542 -0.01741 -0.06980 21 22 23 24 25 21 3S 0.32653 22 3PX -0.00860 0.04393 23 3PY 0.00506 0.00191 0.04605 24 3PZ 0.00000 0.00000 0.00000 0.04896 25 4XX -0.00614 0.00330 -0.00106 0.00000 0.00159 26 4YY -0.01193 0.00063 0.00136 0.00000 0.00011 27 4ZZ -0.00607 -0.00335 0.00003 0.00000 -0.00075 28 4XY -0.00392 -0.00047 -0.00076 0.00000 0.00010 29 4XZ 0.00000 0.00000 0.00000 -0.00378 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00133 0.00000 31 3 C 1S 0.00991 0.00154 -0.00352 -0.00088 0.00112 32 2S -0.00651 -0.00897 0.01082 -0.01675 -0.00304 33 2PX 0.07801 -0.01332 0.01892 -0.05055 -0.01354 34 2PY -0.01897 0.02713 0.06638 0.02741 0.00009 35 2PZ 0.14484 -0.05026 0.02144 -0.07258 -0.00241 36 3S -0.05711 -0.00390 0.01212 -0.00780 -0.00230 37 3PX 0.01717 -0.00236 0.00706 -0.01984 -0.00567 38 3PY 0.00022 0.01425 0.03425 0.01367 0.00038 39 3PZ 0.03004 -0.02131 0.00260 -0.02653 -0.00003 40 4XX -0.00373 0.00298 -0.00183 0.00079 0.00082 41 4YY -0.00265 0.00135 0.00053 0.00166 0.00007 42 4ZZ 0.00794 -0.00346 -0.00001 -0.00043 -0.00074 43 4XY -0.00303 0.00002 0.00116 0.00186 0.00031 44 4XZ 0.01074 -0.00022 0.00177 -0.00397 -0.00005 45 4YZ -0.00610 0.00161 0.00199 0.00290 -0.00011 46 4 C 1S 0.00642 0.00141 0.00178 -0.00444 -0.00009 47 2S -0.00040 -0.00226 -0.00133 0.00842 -0.00035 48 2PX -0.02117 0.00723 0.00902 0.01582 -0.00053 49 2PY 0.03053 -0.02518 -0.05259 -0.01603 0.00072 50 2PZ -0.03188 0.00536 0.00762 0.04002 -0.00078 51 3S 0.00574 -0.00644 -0.00857 0.01088 -0.00108 52 3PX -0.01399 0.00136 0.00500 0.00853 -0.00060 53 3PY 0.02003 -0.01318 -0.01879 -0.00879 0.00011 54 3PZ -0.01481 0.00437 0.00713 0.02078 -0.00053 55 4XX -0.00042 0.00031 -0.00190 0.00051 0.00015 56 4YY -0.00128 0.00087 0.00362 0.00060 -0.00007 57 4ZZ 0.00195 -0.00120 -0.00176 -0.00225 -0.00005 58 4XY -0.00248 0.00041 -0.00130 0.00159 0.00035 59 4XZ 0.00285 -0.00071 0.00041 -0.00231 0.00001 60 4YZ -0.00372 0.00133 -0.00057 0.00276 0.00010 61 5 C 1S 0.00498 -0.00100 0.00229 0.00000 0.00024 62 2S -0.01815 0.00418 -0.00852 0.00000 -0.00045 63 2PX 0.00456 -0.01601 0.00339 0.00000 -0.00044 64 2PY 0.02575 0.00033 0.03756 0.00000 0.00069 65 2PZ 0.00000 0.00000 0.00000 -0.02552 0.00000 66 3S -0.02735 0.00344 -0.01210 0.00000 -0.00103 67 3PX -0.00104 -0.00592 -0.00319 0.00000 0.00059 68 3PY 0.01319 0.00095 0.02046 0.00000 0.00030 69 3PZ 0.00000 0.00000 0.00000 -0.01086 0.00000 70 4XX -0.00190 0.00109 -0.00158 0.00000 0.00001 71 4YY 0.00071 0.00068 0.00431 0.00000 0.00007 72 4ZZ 0.00242 -0.00161 -0.00238 0.00000 -0.00001 73 4XY 0.00016 0.00019 -0.00097 0.00000 0.00009 74 4XZ 0.00000 0.00000 0.00000 -0.00170 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00157 0.00000 76 6 C 1S 0.00642 0.00141 0.00178 0.00444 -0.00009 77 2S -0.00040 -0.00226 -0.00133 -0.00842 -0.00035 78 2PX -0.02117 0.00723 0.00902 -0.01582 -0.00053 79 2PY 0.03053 -0.02518 -0.05259 0.01603 0.00072 80 2PZ 0.03188 -0.00536 -0.00762 0.04002 0.00078 81 3S 0.00574 -0.00644 -0.00857 -0.01088 -0.00108 82 3PX -0.01399 0.00136 0.00500 -0.00853 -0.00060 83 3PY 0.02003 -0.01318 -0.01879 0.00879 0.00011 84 3PZ 0.01481 -0.00437 -0.00713 0.02078 0.00053 85 4XX -0.00042 0.00031 -0.00190 -0.00051 0.00015 86 4YY -0.00128 0.00087 0.00362 -0.00060 -0.00007 87 4ZZ 0.00195 -0.00120 -0.00176 0.00225 -0.00005 88 4XY -0.00248 0.00041 -0.00130 -0.00159 0.00035 89 4XZ -0.00285 0.00071 -0.00041 -0.00231 -0.00001 90 4YZ 0.00372 -0.00133 0.00057 0.00276 -0.00010 91 7 H 1S 0.03419 -0.01286 -0.01483 0.03125 0.00008 92 2S 0.02857 -0.01146 -0.00786 0.03040 -0.00050 93 8 H 1S -0.00865 -0.00038 -0.00992 -0.00943 0.00051 94 2S -0.01418 0.00463 -0.01120 -0.00828 0.00189 95 9 H 1S -0.01626 0.01180 -0.01228 0.00000 0.00013 96 2S -0.01382 0.01026 -0.01257 0.00000 0.00099 97 10 H 1S 0.00770 0.00334 0.02763 0.00000 0.00036 98 2S 0.00635 0.00415 0.02883 0.00000 0.00050 99 11 H 1S -0.00865 -0.00038 -0.00992 0.00943 0.00051 100 2S -0.01418 0.00463 -0.01120 0.00828 0.00189 101 12 H 1S 0.03419 -0.01286 -0.01483 -0.03125 0.00008 102 2S 0.02857 -0.01146 -0.00786 -0.03040 -0.00050 103 13 H 1S -0.04742 0.00743 -0.01750 0.01821 0.00782 104 2S -0.03464 0.01578 -0.01393 0.01440 0.00720 105 14 H 1S -0.05048 0.00698 -0.01431 0.01716 -0.00428 106 2S -0.03485 -0.00113 -0.01254 0.02215 -0.00292 107 15 C 1S 0.00669 -0.00313 -0.00100 0.00000 -0.00666 108 2S 0.00005 0.02234 -0.00146 0.00000 0.01133 109 2PX -0.15660 -0.08921 0.03806 0.00000 -0.00257 110 2PY 0.05016 0.04527 0.04253 0.00000 0.00892 111 2PZ 0.00000 0.00000 0.00000 0.00310 0.00000 112 3S -0.04304 0.01826 0.00197 0.00000 0.01358 113 3PX -0.03863 -0.03678 0.01671 0.00000 -0.00141 114 3PY 0.00822 0.02146 0.01725 0.00000 0.00554 115 3PZ 0.00000 0.00000 0.00000 0.00252 0.00000 116 4XX 0.01256 0.00252 -0.00126 0.00000 0.00001 117 4YY -0.00378 -0.00204 -0.00075 0.00000 -0.00046 118 4ZZ -0.00756 -0.00295 0.00274 0.00000 0.00021 119 4XY -0.00627 -0.00255 -0.00178 0.00000 0.00002 120 4XZ 0.00000 0.00000 0.00000 -0.00389 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00088 0.00000 122 16 H 1S -0.03122 -0.01944 -0.02388 0.00000 -0.00203 123 2S -0.02610 -0.01649 -0.01274 0.00000 -0.00343 124 17 H 1S -0.04088 -0.01440 0.01621 0.00625 0.00448 125 2S -0.02694 -0.01503 0.00915 0.01391 0.00064 126 18 H 1S -0.04088 -0.01440 0.01621 -0.00625 0.00448 127 2S -0.02694 -0.01503 0.00915 -0.01391 0.00064 128 19 H 1S -0.04742 0.00743 -0.01750 -0.01821 0.00782 129 2S -0.03464 0.01578 -0.01393 -0.01440 0.00720 130 20 H 1S -0.05048 0.00698 -0.01431 -0.01716 -0.00428 131 2S -0.03485 -0.00113 -0.01254 -0.02215 -0.00292 26 27 28 29 30 26 4YY 0.00118 27 4ZZ 0.00014 0.00160 28 4XY -0.00027 0.00039 0.00069 29 4XZ 0.00000 0.00000 0.00000 0.00148 30 4YZ 0.00000 0.00000 0.00000 -0.00034 0.00093 31 3 C 1S 0.00118 -0.00444 0.00072 -0.00498 0.00227 32 2S -0.00242 0.00724 -0.00127 0.00938 -0.00456 33 2PX -0.00170 0.00957 0.00057 -0.00275 -0.00422 34 2PY 0.00762 -0.00473 -0.00622 -0.00431 -0.01048 35 2PZ -0.00376 -0.00519 -0.00265 0.01072 -0.00579 36 3S -0.00103 0.00899 -0.00039 0.01055 -0.00476 37 3PX -0.00054 0.00494 0.00099 -0.00179 -0.00216 38 3PY 0.00332 -0.00281 -0.00353 -0.00266 -0.00532 39 3PZ -0.00089 -0.00170 -0.00045 0.00480 -0.00239 40 4XX -0.00008 -0.00049 0.00009 0.00028 0.00038 41 4YY 0.00043 -0.00025 -0.00021 -0.00032 -0.00035 42 4ZZ -0.00039 0.00054 0.00008 -0.00028 0.00022 43 4XY 0.00015 -0.00025 0.00000 0.00017 -0.00002 44 4XZ -0.00025 -0.00050 -0.00022 0.00042 -0.00029 45 4YZ 0.00033 0.00026 -0.00003 -0.00025 -0.00002 46 4 C 1S -0.00108 -0.00002 0.00047 0.00016 0.00146 47 2S 0.00189 -0.00076 -0.00119 -0.00055 -0.00307 48 2PX 0.00213 -0.00093 0.00114 0.00003 -0.00130 49 2PY -0.00528 0.00083 0.00546 0.00021 0.01031 50 2PZ 0.00270 -0.00061 -0.00109 -0.00025 -0.00236 51 3S 0.00213 -0.00110 -0.00111 -0.00052 -0.00340 52 3PX 0.00152 -0.00037 0.00021 0.00015 -0.00060 53 3PY -0.00267 0.00069 0.00207 0.00088 0.00443 54 3PZ 0.00169 -0.00057 -0.00073 0.00002 -0.00180 55 4XX -0.00009 -0.00012 0.00027 -0.00005 0.00026 56 4YY 0.00013 0.00016 -0.00027 0.00021 -0.00048 57 4ZZ -0.00020 0.00010 0.00009 -0.00005 0.00034 58 4XY 0.00007 -0.00027 0.00005 0.00006 0.00010 59 4XZ -0.00013 -0.00002 -0.00002 0.00007 0.00005 60 4YZ 0.00008 0.00010 0.00007 -0.00028 0.00014 61 5 C 1S -0.00019 -0.00015 -0.00001 0.00000 0.00000 62 2S 0.00046 0.00075 0.00024 0.00000 0.00000 63 2PX 0.00073 -0.00018 -0.00074 0.00000 0.00000 64 2PY -0.00101 -0.00005 -0.00049 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00133 -0.00227 66 3S -0.00022 0.00278 0.00113 0.00000 0.00000 67 3PX -0.00032 0.00008 0.00010 0.00000 0.00000 68 3PY -0.00029 -0.00020 -0.00041 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00111 -0.00185 70 4XX 0.00001 -0.00001 0.00018 0.00000 0.00000 71 4YY 0.00015 -0.00014 -0.00029 0.00000 0.00000 72 4ZZ -0.00020 0.00006 0.00010 0.00000 0.00000 73 4XY -0.00015 0.00002 0.00013 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00004 -0.00004 75 4YZ 0.00000 0.00000 0.00000 -0.00005 -0.00036 76 6 C 1S -0.00108 -0.00002 0.00047 -0.00016 -0.00146 77 2S 0.00189 -0.00076 -0.00119 0.00055 0.00307 78 2PX 0.00213 -0.00093 0.00114 -0.00003 0.00130 79 2PY -0.00528 0.00083 0.00546 -0.00021 -0.01031 80 2PZ -0.00270 0.00061 0.00109 -0.00025 -0.00236 81 3S 0.00213 -0.00110 -0.00111 0.00052 0.00340 82 3PX 0.00152 -0.00037 0.00021 -0.00015 0.00060 83 3PY -0.00267 0.00069 0.00207 -0.00088 -0.00443 84 3PZ -0.00169 0.00057 0.00073 0.00002 -0.00180 85 4XX -0.00009 -0.00012 0.00027 0.00005 -0.00026 86 4YY 0.00013 0.00016 -0.00027 -0.00021 0.00048 87 4ZZ -0.00020 0.00010 0.00009 0.00005 -0.00034 88 4XY 0.00007 -0.00027 0.00005 -0.00006 -0.00010 89 4XZ 0.00013 0.00002 0.00002 0.00007 0.00005 90 4YZ -0.00008 -0.00010 -0.00007 -0.00028 0.00014 91 7 H 1S -0.00238 0.00054 0.00066 -0.00038 -0.00212 92 2S -0.00194 0.00066 0.00060 -0.00096 -0.00175 93 8 H 1S 0.00060 -0.00112 0.00163 -0.00003 -0.00072 94 2S -0.00021 -0.00145 0.00203 -0.00003 -0.00155 95 9 H 1S -0.00010 0.00028 0.00099 0.00000 0.00000 96 2S -0.00030 -0.00046 0.00124 0.00000 0.00000 97 10 H 1S 0.00018 -0.00015 -0.00100 0.00000 0.00000 98 2S 0.00089 -0.00088 -0.00173 0.00000 0.00000 99 11 H 1S 0.00060 -0.00112 0.00163 0.00003 0.00072 100 2S -0.00021 -0.00145 0.00203 0.00003 0.00155 101 12 H 1S -0.00238 0.00054 0.00066 0.00038 0.00212 102 2S -0.00194 0.00066 0.00060 0.00096 0.00175 103 13 H 1S -0.00110 -0.00313 0.00039 0.00585 0.00283 104 2S -0.00049 -0.00448 0.00084 0.00208 0.00268 105 14 H 1S -0.00100 0.00949 0.00239 -0.00274 0.00266 106 2S -0.00028 0.00585 0.00182 -0.00452 0.00309 107 15 C 1S 0.00079 0.00353 0.00263 0.00000 0.00000 108 2S -0.00206 -0.00792 -0.00458 0.00000 0.00000 109 2PX 0.00244 0.01294 0.00638 0.00000 0.00000 110 2PY -0.01057 -0.00288 0.01050 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.01408 -0.00365 112 3S -0.00041 -0.00861 -0.00442 0.00000 0.00000 113 3PX -0.00026 0.00502 0.00275 0.00000 0.00000 114 3PY -0.00495 -0.00180 0.00573 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00696 -0.00239 116 4XX -0.00062 -0.00038 0.00004 0.00000 0.00000 117 4YY 0.00078 0.00006 -0.00071 0.00000 0.00000 118 4ZZ -0.00016 0.00057 0.00060 0.00000 0.00000 119 4XY 0.00024 0.00023 -0.00002 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00100 -0.00030 121 4YZ 0.00000 0.00000 0.00000 0.00028 0.00000 122 16 H 1S 0.00653 -0.00111 -0.00871 0.00000 0.00000 123 2S 0.00526 0.00055 -0.00520 0.00000 0.00000 124 17 H 1S -0.00192 0.00117 0.00234 -0.00799 0.00211 125 2S -0.00131 0.00288 0.00274 -0.00624 0.00137 126 18 H 1S -0.00192 0.00117 0.00234 0.00799 -0.00211 127 2S -0.00131 0.00288 0.00274 0.00624 -0.00137 128 19 H 1S -0.00110 -0.00313 0.00039 -0.00585 -0.00283 129 2S -0.00049 -0.00448 0.00084 -0.00208 -0.00268 130 20 H 1S -0.00100 0.00949 0.00239 0.00274 -0.00266 131 2S -0.00028 0.00585 0.00182 0.00452 -0.00309 31 32 33 34 35 31 3 C 1S 2.05216 32 2S -0.05380 0.30596 33 2PX 0.00412 -0.00393 0.42261 34 2PY 0.00281 -0.00117 0.00035 0.37884 35 2PZ 0.00819 -0.01154 -0.01958 0.01185 0.39991 36 3S -0.19995 0.30228 -0.02556 -0.00158 -0.03894 37 3PX -0.00005 -0.00223 0.19581 0.00126 -0.02847 38 3PY -0.00382 0.00341 -0.00206 0.19246 0.00860 39 3PZ -0.00164 -0.00615 -0.03318 -0.00323 0.15868 40 4XX -0.01858 0.00093 -0.01792 -0.00735 -0.00201 41 4YY -0.01527 -0.00647 -0.00008 0.01430 -0.00224 42 4ZZ -0.01693 -0.00212 0.01557 -0.00788 -0.00016 43 4XY -0.00072 0.00135 -0.01239 0.00296 0.00296 44 4XZ 0.00144 -0.00294 0.00157 0.00354 0.01870 45 4YZ -0.00183 0.00351 0.00342 0.00493 -0.01123 46 4 C 1S 0.00709 -0.01190 0.00035 -0.05158 0.00054 47 2S -0.01220 0.01608 -0.00101 0.10304 -0.00391 48 2PX 0.00004 -0.00087 -0.00213 -0.00707 -0.00034 49 2PY 0.05557 -0.11396 0.00384 -0.29540 0.01304 50 2PZ -0.00357 0.00379 -0.00195 0.00701 -0.00141 51 3S 0.01339 -0.01162 0.00602 0.09880 0.00819 52 3PX 0.00096 -0.00114 -0.00298 0.00014 0.00156 53 3PY 0.00969 -0.03147 0.00024 -0.12886 0.01472 54 3PZ -0.00270 0.00332 0.00051 0.02144 0.00164 55 4XX 0.00209 -0.00484 -0.00176 -0.00849 0.00020 56 4YY -0.00703 0.01268 -0.00053 0.01164 -0.00101 57 4ZZ 0.00186 -0.00441 0.00258 -0.00764 0.00021 58 4XY 0.00021 -0.00059 -0.01092 -0.00207 0.00003 59 4XZ -0.00006 0.00025 0.00015 0.00156 0.00222 60 4YZ -0.00017 0.00009 -0.00042 -0.00203 -0.01016 61 5 C 1S -0.00229 0.00428 -0.00507 0.00960 0.00483 62 2S 0.00394 -0.01104 0.01146 -0.02284 -0.01107 63 2PX 0.00061 -0.00222 -0.00987 -0.01497 -0.00928 64 2PY -0.01095 0.02506 -0.01141 0.03803 0.00798 65 2PZ -0.00510 0.01593 -0.01287 0.02856 0.01563 66 3S 0.00473 -0.00483 0.02469 -0.04246 -0.02348 67 3PX -0.00103 0.00205 -0.01225 -0.01756 -0.01033 68 3PY -0.00781 0.01368 -0.00546 0.02453 0.00292 69 3PZ -0.00407 0.00964 -0.01298 0.02426 0.02043 70 4XX 0.00033 -0.00113 0.00079 -0.00251 -0.00042 71 4YY -0.00160 0.00319 -0.00222 0.00712 0.00097 72 4ZZ 0.00037 -0.00129 0.00046 -0.00264 -0.00017 73 4XY 0.00022 -0.00051 -0.00035 -0.00208 -0.00005 74 4XZ -0.00021 0.00068 0.00006 0.00097 0.00044 75 4YZ -0.00077 0.00137 -0.00033 0.00645 0.00019 76 6 C 1S -0.00153 0.00306 0.00103 0.00995 0.00318 77 2S 0.00314 -0.00338 -0.00427 -0.02168 -0.00459 78 2PX -0.00050 0.00352 0.00167 0.00325 -0.00006 79 2PY -0.00125 0.00395 0.00901 0.03336 0.00943 80 2PZ -0.00528 0.00860 0.00123 0.02602 0.00679 81 3S 0.00351 -0.01329 0.00685 -0.03297 -0.00979 82 3PX -0.00094 0.00246 0.00246 0.00393 0.00449 83 3PY -0.00029 0.00329 0.00411 0.02555 0.00536 84 3PZ -0.00345 0.00858 -0.00280 0.01146 0.00756 85 4XX 0.00009 0.00017 -0.00005 0.00046 0.00032 86 4YY -0.00014 0.00038 -0.00098 0.00068 -0.00070 87 4ZZ -0.00004 -0.00005 0.00054 0.00017 0.00048 88 4XY 0.00014 -0.00035 0.00021 -0.00073 -0.00014 89 4XZ 0.00013 -0.00026 0.00020 -0.00148 0.00019 90 4YZ 0.00022 -0.00089 0.00024 0.00136 -0.00135 91 7 H 1S -0.00095 0.00058 0.00115 0.01138 0.00002 92 2S -0.00004 -0.00187 0.00376 0.01379 -0.00568 93 8 H 1S 0.00107 0.00059 0.00237 0.00160 0.00071 94 2S 0.00125 -0.00082 -0.00028 0.00200 -0.00078 95 9 H 1S 0.00342 -0.00756 0.01017 -0.01078 0.00000 96 2S 0.00171 -0.00492 -0.00492 -0.01397 0.00012 97 10 H 1S -0.00807 0.01712 -0.00773 0.03156 0.00217 98 2S -0.00772 0.01837 -0.01381 0.04651 0.00695 99 11 H 1S 0.00777 -0.02012 -0.02066 -0.03609 0.00324 100 2S 0.00820 -0.01891 -0.04226 -0.05547 0.00010 101 12 H 1S 0.00819 -0.01758 0.01145 -0.01840 0.01639 102 2S 0.00839 -0.01653 0.01963 -0.03143 0.02859 103 13 H 1S -0.05589 0.10641 -0.25914 -0.06757 0.00444 104 2S -0.00592 0.02014 -0.18521 -0.04646 0.00096 105 14 H 1S -0.05669 0.10920 0.13059 -0.08722 -0.21977 106 2S -0.00802 0.02344 0.08936 -0.06388 -0.15685 107 15 C 1S -0.00375 0.00712 0.01349 -0.00560 0.00558 108 2S 0.00727 -0.01660 -0.03110 0.01432 -0.01211 109 2PX -0.01112 0.02466 0.03788 -0.02597 0.03583 110 2PY 0.00461 -0.01384 -0.02158 -0.02170 -0.01114 111 2PZ -0.00915 0.02261 0.02569 -0.01106 0.00472 112 3S 0.01011 -0.01724 -0.06750 0.02425 -0.01328 113 3PX -0.00465 0.00793 0.02444 -0.01451 0.02508 114 3PY 0.00392 -0.00986 -0.02671 -0.01705 -0.00736 115 3PZ -0.00374 0.01186 0.01251 0.00427 0.00283 116 4XX -0.00007 -0.00025 0.00049 -0.00284 0.00163 117 4YY -0.00055 0.00092 0.00061 0.00490 0.00103 118 4ZZ -0.00050 0.00083 0.00130 -0.00227 0.00029 119 4XY 0.00011 -0.00029 -0.00110 -0.00252 -0.00040 120 4XZ -0.00177 0.00348 0.00633 -0.00356 0.00624 121 4YZ 0.00008 -0.00010 -0.00079 -0.00047 -0.00132 122 16 H 1S -0.00080 0.00422 0.00351 0.02869 0.00395 123 2S -0.00228 0.00607 0.00752 0.02319 0.00530 124 17 H 1S 0.00612 -0.01535 -0.02258 -0.00102 -0.01024 125 2S 0.00404 -0.00893 -0.01156 0.00045 -0.02186 126 18 H 1S -0.00705 0.01569 0.02178 -0.02442 0.01909 127 2S -0.00855 0.01789 0.03880 -0.03815 0.02568 128 19 H 1S 0.00431 -0.01011 0.00606 0.02339 -0.02011 129 2S 0.00163 -0.00447 -0.01082 0.01756 -0.01683 130 20 H 1S -0.00751 0.01626 0.00797 -0.00447 0.03372 131 2S -0.00781 0.01837 0.00938 -0.01039 0.05383 36 37 38 39 40 36 3S 0.33240 37 3PX -0.00799 0.09363 38 3PY 0.00538 -0.00086 0.10220 39 3PZ -0.01125 -0.02104 -0.00186 0.06832 40 4XX 0.00348 -0.00802 -0.00336 0.00033 0.00132 41 4YY -0.00580 0.00018 0.00642 -0.00086 -0.00019 42 4ZZ -0.00228 0.00679 -0.00370 -0.00119 -0.00056 43 4XY 0.00207 -0.00559 0.00144 0.00202 0.00050 44 4XZ -0.00480 -0.00032 0.00209 0.00673 -0.00012 45 4YZ 0.00517 0.00238 0.00219 -0.00444 -0.00016 46 4 C 1S 0.01310 -0.00065 -0.00903 0.00007 0.00176 47 2S -0.01549 0.00002 0.02834 -0.00179 -0.00400 48 2PX -0.00676 0.00704 -0.01034 0.00504 0.00276 49 2PY -0.12473 0.00011 -0.15930 0.01055 0.00408 50 2PZ 0.03180 0.00823 -0.00224 0.00957 -0.00029 51 3S -0.04531 0.00289 0.02325 0.00394 -0.00478 52 3PX -0.00383 0.00199 -0.00372 0.00357 0.00105 53 3PY -0.03418 -0.00154 -0.06790 0.00738 0.00190 54 3PZ 0.01678 0.00496 0.00742 0.00513 -0.00037 55 4XX -0.00582 -0.00020 -0.00490 0.00094 0.00034 56 4YY 0.01488 -0.00015 0.00731 -0.00092 -0.00003 57 4ZZ -0.00548 0.00044 -0.00406 -0.00044 -0.00012 58 4XY -0.00076 -0.00488 -0.00152 0.00090 0.00055 59 4XZ -0.00123 -0.00073 0.00088 -0.00001 -0.00008 60 4YZ 0.00220 0.00049 -0.00068 -0.00395 0.00015 61 5 C 1S 0.00474 -0.00452 0.00622 0.00224 0.00001 62 2S -0.00386 0.00788 -0.01170 -0.00168 -0.00049 63 2PX -0.00174 -0.01402 -0.01659 -0.01615 -0.00075 64 2PY 0.05715 -0.00700 0.04337 -0.01015 0.00160 65 2PZ 0.00306 -0.01299 0.02079 -0.00021 0.00114 66 3S 0.01030 0.01566 -0.01848 -0.00467 -0.00052 67 3PX 0.00549 -0.00926 -0.01130 -0.00882 0.00035 68 3PY 0.02770 -0.00366 0.02293 -0.00625 0.00072 69 3PZ 0.00473 -0.00884 0.01387 0.00680 0.00047 70 4XX -0.00234 0.00114 -0.00169 0.00094 0.00012 71 4YY 0.00534 -0.00140 0.00514 -0.00069 0.00009 72 4ZZ -0.00276 -0.00010 -0.00240 -0.00028 -0.00015 73 4XY 0.00002 0.00016 -0.00048 0.00036 0.00010 74 4XZ 0.00017 -0.00038 0.00104 -0.00029 0.00002 75 4YZ 0.00182 0.00018 0.00310 0.00036 -0.00018 76 6 C 1S 0.00582 0.00159 0.00636 0.00234 -0.00024 77 2S -0.01585 -0.00380 -0.01583 -0.00737 0.00087 78 2PX -0.01123 0.00139 -0.00001 -0.00176 0.00105 79 2PY -0.00143 0.00853 0.01811 0.00706 -0.00294 80 2PZ 0.03602 0.01323 0.01965 0.01040 -0.00074 81 3S -0.03168 -0.00048 -0.02365 -0.01066 0.00027 82 3PX -0.00440 0.00123 0.00159 0.00127 0.00025 83 3PY 0.00082 0.00303 0.01499 0.00221 -0.00174 84 3PZ 0.02322 0.00537 0.00918 0.00815 -0.00040 85 4XX -0.00089 0.00044 0.00030 0.00056 0.00005 86 4YY 0.00147 -0.00078 0.00100 -0.00076 0.00011 87 4ZZ 0.00094 0.00049 -0.00029 0.00059 -0.00019 88 4XY -0.00140 0.00028 -0.00046 0.00004 0.00006 89 4XZ -0.00135 -0.00017 -0.00092 0.00021 0.00007 90 4YZ -0.00181 0.00017 0.00060 -0.00064 -0.00017 91 7 H 1S 0.01342 0.00669 0.00706 0.00272 -0.00132 92 2S 0.00911 0.00634 0.00774 0.00004 -0.00156 93 8 H 1S -0.01455 0.00323 -0.00110 -0.00044 0.00039 94 2S -0.01175 0.00365 0.00034 0.00205 0.00071 95 9 H 1S -0.01147 0.01249 -0.00417 0.01140 0.00045 96 2S -0.01128 0.00436 -0.00682 0.00975 0.00138 97 10 H 1S 0.04100 -0.00472 0.03160 -0.00791 0.00082 98 2S 0.03526 -0.00847 0.03581 -0.00485 0.00066 99 11 H 1S -0.03835 -0.00459 -0.03247 0.00751 0.00216 100 2S -0.02664 -0.01407 -0.03412 0.00805 0.00406 101 12 H 1S -0.04612 -0.00358 -0.01498 -0.00069 -0.00190 102 2S -0.03405 0.00116 -0.01690 0.00516 -0.00127 103 13 H 1S 0.12090 -0.11946 -0.03145 0.01807 0.01355 104 2S 0.02768 -0.08333 -0.02212 0.01270 0.01019 105 14 H 1S 0.11901 0.07016 -0.04506 -0.09284 -0.00251 106 2S 0.02873 0.04827 -0.03401 -0.06506 -0.00264 107 15 C 1S 0.01171 0.00643 -0.00449 0.00290 -0.00167 108 2S -0.01867 -0.01383 0.01068 -0.00326 0.00316 109 2PX 0.04499 0.02307 -0.02111 0.02943 -0.00647 110 2PY -0.01556 -0.00120 -0.01337 -0.00936 0.00480 111 2PZ 0.04611 0.00841 -0.01559 0.00296 -0.00240 112 3S -0.01392 -0.02977 0.01555 -0.00027 0.00423 113 3PX 0.01295 0.01266 -0.00979 0.01428 -0.00295 114 3PY -0.00974 -0.00678 -0.01013 -0.00289 0.00319 115 3PZ 0.02329 0.00412 -0.00288 0.00166 -0.00143 116 4XX -0.00205 -0.00013 -0.00113 -0.00034 0.00020 117 4YY 0.00111 -0.00025 0.00267 0.00053 -0.00027 118 4ZZ 0.00196 0.00122 -0.00164 0.00083 -0.00016 119 4XY 0.00033 -0.00039 -0.00148 0.00066 -0.00007 120 4XZ 0.00407 0.00260 -0.00222 0.00238 -0.00017 121 4YZ 0.00057 -0.00045 -0.00050 -0.00047 -0.00002 122 16 H 1S 0.00461 -0.00413 0.01757 0.00447 -0.00206 123 2S 0.00695 -0.00022 0.01315 0.00399 -0.00196 124 17 H 1S -0.02137 -0.00472 0.00268 0.00042 0.00112 125 2S -0.01190 -0.00057 0.00101 -0.00534 -0.00007 126 18 H 1S 0.03212 0.01136 -0.01945 0.01270 -0.00154 127 2S 0.02810 0.01848 -0.02536 0.01327 -0.00190 128 19 H 1S -0.01753 0.00890 0.01893 -0.00723 0.00007 129 2S -0.01015 0.00010 0.01319 -0.00523 0.00151 130 20 H 1S 0.03888 0.00828 -0.00813 0.02417 0.00015 131 2S 0.03159 0.00572 -0.01071 0.03000 -0.00018 41 42 43 44 45 41 4YY 0.00110 42 4ZZ -0.00023 0.00125 43 4XY 0.00001 -0.00053 0.00079 44 4XZ 0.00003 -0.00004 0.00004 0.00110 45 4YZ 0.00014 -0.00002 -0.00007 -0.00057 0.00084 46 4 C 1S -0.00658 0.00175 -0.00017 -0.00020 -0.00030 47 2S 0.01140 -0.00408 0.00002 0.00022 0.00078 48 2PX -0.00107 -0.00195 0.01208 -0.00057 0.00036 49 2PY -0.00656 0.00626 -0.00258 -0.00075 -0.00566 50 2PZ -0.00016 -0.00111 0.00017 -0.00229 0.01191 51 3S 0.01205 -0.00388 0.00006 0.00079 0.00016 52 3PX -0.00027 -0.00092 0.00591 -0.00040 0.00035 53 3PY -0.00353 0.00290 -0.00117 0.00002 -0.00248 54 3PZ 0.00064 -0.00110 0.00074 -0.00078 0.00582 55 4XX -0.00017 0.00002 0.00051 -0.00005 -0.00027 56 4YY -0.00010 -0.00023 0.00020 -0.00003 0.00038 57 4ZZ -0.00010 0.00037 -0.00066 0.00004 -0.00027 58 4XY 0.00000 -0.00044 0.00059 -0.00009 -0.00012 59 4XZ 0.00011 0.00002 -0.00014 0.00024 -0.00051 60 4YZ -0.00008 0.00001 -0.00005 -0.00051 0.00048 61 5 C 1S -0.00047 -0.00037 0.00098 0.00049 -0.00110 62 2S 0.00041 0.00058 -0.00207 -0.00107 0.00240 63 2PX 0.00162 -0.00064 -0.00194 -0.00029 0.00275 64 2PY -0.00261 -0.00039 0.00398 0.00233 -0.00281 65 2PZ -0.00191 -0.00086 0.00392 0.00166 -0.00601 66 3S -0.00129 0.00160 -0.00263 -0.00195 0.00254 67 3PX 0.00016 -0.00045 -0.00103 -0.00048 0.00097 68 3PY -0.00082 -0.00043 0.00206 0.00122 -0.00119 69 3PZ -0.00006 -0.00120 0.00210 0.00135 -0.00271 70 4XX -0.00008 0.00003 0.00022 -0.00010 -0.00006 71 4YY -0.00007 -0.00017 0.00025 0.00019 0.00005 72 4ZZ 0.00024 0.00007 -0.00033 -0.00002 -0.00019 73 4XY -0.00014 0.00005 0.00004 -0.00001 -0.00019 74 4XZ -0.00014 0.00004 -0.00008 0.00007 -0.00024 75 4YZ 0.00035 -0.00015 -0.00007 -0.00001 0.00023 76 6 C 1S 0.00028 -0.00008 0.00024 0.00007 0.00013 77 2S -0.00051 0.00021 -0.00062 -0.00005 -0.00075 78 2PX -0.00013 -0.00003 0.00022 0.00012 0.00024 79 2PY 0.00269 0.00019 -0.00055 -0.00063 -0.00293 80 2PZ 0.00106 -0.00043 0.00050 -0.00004 0.00111 81 3S -0.00009 0.00095 -0.00168 -0.00026 -0.00140 82 3PX -0.00010 0.00009 -0.00004 0.00009 0.00038 83 3PY 0.00127 0.00037 -0.00033 -0.00011 -0.00140 84 3PZ 0.00045 -0.00031 0.00025 -0.00009 0.00069 85 4XX 0.00003 -0.00004 0.00006 -0.00001 -0.00019 86 4YY -0.00016 0.00002 0.00014 0.00006 0.00005 87 4ZZ 0.00016 0.00001 -0.00013 -0.00006 0.00020 88 4XY 0.00004 -0.00007 -0.00009 -0.00003 -0.00001 89 4XZ -0.00006 -0.00001 -0.00003 0.00000 -0.00011 90 4YZ 0.00005 0.00023 -0.00002 -0.00013 0.00014 91 7 H 1S 0.00109 0.00028 -0.00030 -0.00048 0.00044 92 2S 0.00105 0.00062 -0.00024 -0.00079 0.00133 93 8 H 1S 0.00037 0.00001 -0.00016 -0.00015 -0.00094 94 2S 0.00032 -0.00044 0.00047 -0.00024 -0.00092 95 9 H 1S -0.00068 0.00058 0.00057 -0.00069 -0.00051 96 2S -0.00078 -0.00015 0.00172 -0.00056 -0.00112 97 10 H 1S -0.00122 -0.00053 0.00191 0.00129 -0.00035 98 2S -0.00058 -0.00107 0.00199 0.00144 -0.00021 99 11 H 1S 0.00177 -0.00186 0.00729 -0.00043 -0.00157 100 2S -0.00119 -0.00167 0.00637 -0.00069 -0.00158 101 12 H 1S 0.00312 0.00125 -0.00455 0.00207 -0.00737 102 2S 0.00020 0.00195 -0.00346 0.00225 -0.00572 103 13 H 1S -0.00456 -0.00910 0.00812 -0.00232 -0.00164 104 2S -0.00234 -0.00707 0.00647 -0.00096 -0.00177 105 14 H 1S -0.00392 0.00647 -0.00543 -0.01146 0.00762 106 2S -0.00188 0.00543 -0.00430 -0.00831 0.00539 107 15 C 1S -0.00058 0.00118 -0.00001 -0.00064 0.00013 108 2S 0.00084 -0.00250 0.00007 0.00127 -0.00029 109 2PX -0.00268 0.00520 0.00149 -0.00429 0.00150 110 2PY -0.00303 -0.00182 0.00069 0.00235 0.00077 111 2PZ 0.00010 0.00171 0.00048 -0.00081 0.00069 112 3S 0.00121 -0.00432 0.00116 0.00047 0.00009 113 3PX -0.00145 0.00291 0.00032 -0.00093 0.00007 114 3PY -0.00156 -0.00158 0.00106 0.00070 0.00010 115 3PZ 0.00044 0.00064 0.00047 -0.00034 0.00027 116 4XX -0.00012 0.00008 -0.00014 0.00032 -0.00019 117 4YY 0.00026 -0.00001 0.00006 -0.00008 0.00004 118 4ZZ -0.00020 0.00018 0.00007 -0.00020 0.00012 119 4XY 0.00001 0.00004 0.00001 -0.00023 -0.00005 120 4XZ -0.00018 0.00014 -0.00014 0.00027 -0.00013 121 4YZ 0.00001 0.00004 0.00004 -0.00010 0.00004 122 16 H 1S 0.00245 0.00009 -0.00021 -0.00086 -0.00038 123 2S 0.00163 0.00032 0.00029 -0.00080 -0.00005 124 17 H 1S -0.00090 -0.00029 0.00051 -0.00088 0.00043 125 2S -0.00040 0.00049 0.00056 -0.00177 0.00082 126 18 H 1S -0.00148 0.00168 0.00039 -0.00045 0.00040 127 2S -0.00190 0.00230 -0.00058 -0.00004 -0.00007 128 19 H 1S 0.00119 -0.00096 -0.00059 -0.00113 -0.00023 129 2S 0.00092 -0.00209 0.00020 -0.00060 -0.00029 130 20 H 1S 0.00051 -0.00237 -0.00008 0.00159 -0.00119 131 2S -0.00001 -0.00175 -0.00013 0.00217 -0.00171 46 47 48 49 50 46 4 C 1S 2.05228 47 2S -0.05599 0.30978 48 2PX -0.00016 -0.00696 0.42224 49 2PY -0.01168 0.02156 0.01103 0.32699 50 2PZ 0.00297 -0.00299 0.00776 -0.00221 0.42108 51 3S -0.19546 0.30308 0.01118 0.03443 0.00220 52 3PX -0.00172 0.00030 0.20205 0.00367 0.00864 53 3PY 0.00113 0.00363 -0.00569 0.13506 -0.00286 54 3PZ -0.00590 0.00550 0.02296 -0.01416 0.19839 55 4XX -0.01787 -0.00018 0.01957 0.00983 -0.00346 56 4YY -0.01442 -0.00774 -0.00065 -0.01720 0.00180 57 4ZZ -0.01732 -0.00115 -0.01699 0.00771 -0.00427 58 4XY -0.00071 0.00128 0.01122 0.00208 0.00004 59 4XZ -0.00115 0.00273 -0.00570 -0.00037 -0.01682 60 4YZ 0.00118 -0.00222 -0.00018 0.00140 0.00939 61 5 C 1S 0.01076 -0.02002 0.02801 -0.02074 -0.05365 62 2S -0.02060 0.03391 -0.05736 0.04233 0.10824 63 2PX -0.03058 0.06291 -0.05644 0.04866 0.12093 64 2PY 0.02889 -0.05719 0.04992 -0.01532 -0.10212 65 2PZ 0.05367 -0.11169 0.12100 -0.09555 -0.21539 66 3S 0.01049 -0.00500 -0.06196 0.04043 0.10300 67 3PX -0.00693 0.01898 -0.03441 0.02638 0.04961 68 3PY 0.00622 -0.01720 0.02818 -0.00877 -0.04849 69 3PZ 0.01000 -0.03111 0.05368 -0.04538 -0.08448 70 4XX 0.00058 -0.00208 0.01013 0.00023 -0.00168 71 4YY 0.00151 -0.00360 0.00012 -0.00583 -0.00228 72 4ZZ -0.00449 0.00771 -0.00729 0.00472 -0.00323 73 4XY 0.00154 -0.00290 0.00098 0.00108 -0.00457 74 4XZ 0.00382 -0.00722 -0.00305 -0.00491 -0.00870 75 4YZ -0.00296 0.00587 -0.00492 -0.00378 0.00727 76 6 C 1S -0.00284 0.00550 0.00294 -0.00373 0.01247 77 2S 0.00550 -0.01434 -0.00586 0.00705 -0.03123 78 2PX 0.00294 -0.00586 -0.00883 -0.00097 0.00577 79 2PY -0.00373 0.00705 -0.00097 -0.04621 -0.00524 80 2PZ -0.01247 0.03123 -0.00577 0.00524 0.05517 81 3S 0.00521 -0.00656 -0.01889 0.01985 -0.05058 82 3PX 0.00336 -0.00618 -0.00935 -0.00430 0.01352 83 3PY -0.00102 0.00153 -0.00959 -0.02982 -0.01277 84 3PZ -0.00819 0.01629 -0.00590 0.00136 0.04179 85 4XX 0.00043 -0.00133 0.00188 -0.00184 -0.00379 86 4YY 0.00075 -0.00177 0.00101 0.00053 -0.00368 87 4ZZ -0.00220 0.00433 -0.00278 0.00123 0.01048 88 4XY -0.00034 0.00070 -0.00130 0.00061 0.00156 89 4XZ 0.00082 -0.00197 -0.00009 -0.00048 -0.00352 90 4YZ -0.00041 0.00112 -0.00050 -0.00063 0.00191 91 7 H 1S -0.00960 0.02151 -0.00751 0.00094 0.03572 92 2S -0.00944 0.02263 -0.00679 0.00122 0.05339 93 8 H 1S 0.00319 -0.00720 -0.00285 -0.00916 -0.01258 94 2S 0.00144 -0.00434 0.01656 -0.00767 -0.01302 95 9 H 1S 0.00781 -0.02030 0.03166 -0.00746 -0.01926 96 2S 0.00898 -0.02035 0.06134 -0.00442 -0.03397 97 10 H 1S 0.01095 -0.02405 0.00506 -0.00917 -0.01840 98 2S 0.01199 -0.02407 0.00798 -0.03212 -0.02842 99 11 H 1S -0.05479 0.10300 0.25589 0.08458 -0.01816 100 2S -0.00463 0.01696 0.20240 0.06442 -0.01363 101 12 H 1S -0.05601 0.11091 -0.13640 0.06237 -0.22350 102 2S -0.00901 0.02731 -0.09437 0.04180 -0.15919 103 13 H 1S 0.00564 -0.01483 0.02606 0.01032 0.00237 104 2S 0.00656 -0.01422 0.05427 0.02703 -0.00046 105 14 H 1S 0.00642 -0.01417 -0.00842 0.01853 0.01958 106 2S 0.00603 -0.01094 -0.01759 0.03564 0.03235 107 15 C 1S 0.00014 -0.00046 0.00236 0.00257 -0.00057 108 2S 0.00001 0.00171 -0.00446 -0.00700 0.00038 109 2PX 0.00256 -0.00645 -0.00106 0.02087 -0.00434 110 2PY 0.00460 -0.00747 -0.01598 0.02821 -0.00180 111 2PZ -0.00062 -0.00013 0.00535 0.00227 0.00169 112 3S -0.00320 0.00357 -0.01177 -0.01348 0.00813 113 3PX 0.00279 -0.00478 -0.00197 0.01298 -0.00825 114 3PY 0.00145 -0.00364 0.00287 0.02034 -0.00319 115 3PZ -0.00133 0.00227 0.00827 -0.00769 -0.00326 116 4XX 0.00014 -0.00008 -0.00101 0.00236 -0.00015 117 4YY -0.00030 0.00057 0.00213 -0.00448 0.00030 118 4ZZ 0.00029 -0.00051 -0.00059 0.00201 -0.00021 119 4XY -0.00003 0.00023 -0.00029 0.00205 -0.00003 120 4XZ 0.00023 -0.00073 -0.00023 0.00186 -0.00068 121 4YZ 0.00010 -0.00008 -0.00024 0.00042 -0.00010 122 16 H 1S -0.00302 0.00521 0.01212 -0.02871 0.00160 123 2S -0.00181 0.00277 0.02008 -0.02316 0.00036 124 17 H 1S 0.00136 -0.00120 -0.00639 0.00828 0.00037 125 2S -0.00099 0.00263 0.00466 0.00367 0.00309 126 18 H 1S 0.00186 -0.00427 -0.00461 0.01818 -0.00289 127 2S 0.00262 -0.00573 -0.00893 0.02774 -0.00366 128 19 H 1S -0.00086 0.00456 0.00239 -0.01717 0.00298 129 2S -0.00029 0.00189 0.00956 -0.01602 -0.00079 130 20 H 1S -0.00160 0.00219 0.00047 -0.00826 0.00141 131 2S -0.00089 -0.00071 -0.00142 -0.00515 -0.00136 51 52 53 54 55 51 3S 0.31956 52 3PX 0.00806 0.09804 53 3PY 0.00744 -0.00370 0.05855 54 3PZ 0.01161 0.01258 -0.00696 0.09683 55 4XX 0.00205 0.00924 0.00335 -0.00113 0.00163 56 4YY -0.00815 -0.00043 -0.00628 0.00151 -0.00051 57 4ZZ -0.00037 -0.00797 0.00325 -0.00350 -0.00054 58 4XY 0.00213 0.00539 0.00050 0.00048 0.00061 59 4XZ 0.00284 -0.00304 0.00020 -0.00780 -0.00031 60 4YZ -0.00296 -0.00006 0.00045 0.00415 -0.00011 61 5 C 1S 0.00788 0.00643 -0.00342 -0.01035 0.00067 62 2S 0.00153 -0.01682 0.01145 0.03104 -0.00228 63 2PX 0.08044 -0.02777 0.02296 0.05893 -0.01121 64 2PY -0.07986 0.01944 0.00412 -0.04225 -0.00040 65 2PZ -0.11025 0.05925 -0.04478 -0.10242 0.00148 66 3S -0.03954 -0.01934 0.01169 0.02712 -0.00215 67 3PX 0.02575 -0.01736 0.01301 0.02328 -0.00528 68 3PY -0.02707 0.01102 0.00132 -0.01893 -0.00035 69 3PZ -0.02950 0.02650 -0.02109 -0.03901 0.00072 70 4XX -0.00231 0.00490 -0.00087 -0.00079 0.00104 71 4YY -0.00554 0.00006 -0.00154 -0.00079 -0.00043 72 4ZZ 0.01000 -0.00389 0.00214 -0.00131 -0.00033 73 4XY -0.00359 0.00041 0.00044 -0.00239 0.00033 74 4XZ -0.00767 -0.00157 -0.00221 -0.00448 -0.00031 75 4YZ 0.00579 -0.00239 -0.00163 0.00378 -0.00028 76 6 C 1S 0.00521 0.00336 -0.00102 0.00819 0.00043 77 2S -0.00656 -0.00618 0.00153 -0.01629 -0.00133 78 2PX -0.01889 -0.00935 -0.00959 0.00590 0.00188 79 2PY 0.01985 -0.00430 -0.02982 -0.00136 -0.00184 80 2PZ 0.05058 -0.01352 0.01277 0.04179 0.00379 81 3S 0.00779 -0.01351 0.00605 -0.02416 -0.00165 82 3PX -0.01351 -0.00619 -0.00625 0.00708 0.00047 83 3PY 0.00605 -0.00625 -0.01578 -0.00555 -0.00160 84 3PZ 0.02416 -0.00708 0.00555 0.02583 0.00161 85 4XX -0.00165 0.00047 -0.00160 -0.00161 0.00040 86 4YY -0.00329 0.00069 0.00097 -0.00181 -0.00001 87 4ZZ 0.00545 -0.00112 0.00068 0.00481 -0.00029 88 4XY 0.00067 -0.00087 -0.00011 0.00075 0.00003 89 4XZ -0.00352 0.00047 -0.00091 -0.00256 0.00005 90 4YZ 0.00201 -0.00038 -0.00007 0.00128 0.00011 91 7 H 1S 0.04186 -0.00910 0.00643 0.02380 0.00011 92 2S 0.03689 -0.00622 0.00482 0.03057 -0.00016 93 8 H 1S -0.00951 -0.00687 -0.01234 -0.00408 0.00135 94 2S -0.00904 0.00424 -0.01088 -0.00475 0.00301 95 9 H 1S -0.03882 0.01971 -0.01001 -0.01739 0.00767 96 2S -0.02814 0.03026 -0.00776 -0.01793 0.00811 97 10 H 1S -0.05072 0.00378 0.00168 -0.01144 -0.00233 98 2S -0.03964 0.00370 -0.00736 -0.01151 -0.00221 99 11 H 1S 0.11595 0.12316 0.02656 0.00230 0.01517 100 2S 0.02415 0.09617 0.02031 -0.00012 0.01282 101 12 H 1S 0.10636 -0.06658 0.02801 -0.11140 -0.00285 102 2S 0.02474 -0.04625 0.01963 -0.08078 -0.00259 103 13 H 1S -0.02853 0.01221 0.01121 -0.00129 0.00210 104 2S -0.01983 0.02498 0.01178 -0.00075 0.00451 105 14 H 1S -0.02735 -0.00578 0.00976 0.00440 -0.00103 106 2S -0.01518 -0.00869 0.01354 0.01046 -0.00035 107 15 C 1S -0.00012 0.00219 0.00190 -0.00049 -0.00001 108 2S -0.00235 -0.00481 -0.00414 0.00033 0.00008 109 2PX -0.00965 0.00343 0.01273 -0.00517 -0.00034 110 2PY -0.02240 -0.01810 0.01363 -0.00280 0.00094 111 2PZ 0.00717 0.00969 0.00354 0.00098 -0.00043 112 3S -0.00186 -0.00735 -0.00639 0.00362 -0.00083 113 3PX -0.00607 0.00005 0.00761 -0.00529 0.00011 114 3PY -0.01106 -0.00392 0.00847 -0.00247 0.00146 115 3PZ 0.00629 0.00770 -0.00241 -0.00093 -0.00023 116 4XX -0.00001 -0.00087 0.00104 -0.00019 0.00005 117 4YY 0.00111 0.00168 -0.00194 0.00047 -0.00008 118 4ZZ -0.00107 -0.00040 0.00103 -0.00033 0.00002 119 4XY 0.00070 0.00010 0.00073 -0.00018 0.00004 120 4XZ -0.00050 0.00009 0.00120 -0.00038 -0.00002 121 4YZ 0.00006 0.00009 0.00020 -0.00010 -0.00001 122 16 H 1S 0.01272 0.01180 -0.01346 0.00270 -0.00068 123 2S 0.00788 0.01428 -0.01084 0.00221 0.00002 124 17 H 1S -0.00915 -0.00800 0.00261 -0.00130 0.00040 125 2S -0.00084 -0.00052 0.00010 0.00080 0.00058 126 18 H 1S -0.00513 -0.00021 0.01052 -0.00306 -0.00009 127 2S -0.00560 -0.00298 0.01427 -0.00381 0.00000 128 19 H 1S -0.00543 -0.00052 -0.00993 -0.00180 0.00019 129 2S -0.00614 0.00257 -0.01031 -0.00147 0.00110 130 20 H 1S 0.00684 -0.00097 -0.00551 0.00125 -0.00052 131 2S 0.00495 -0.00057 -0.00344 -0.00057 -0.00057 56 57 58 59 60 56 4YY 0.00162 57 4ZZ -0.00041 0.00145 58 4XY -0.00023 -0.00041 0.00066 59 4XZ -0.00003 0.00043 -0.00011 0.00096 60 4YZ 0.00019 -0.00007 -0.00006 -0.00044 0.00065 61 5 C 1S 0.00083 -0.00382 0.00169 0.00375 -0.00300 62 2S -0.00257 0.00649 -0.00300 -0.00682 0.00559 63 2PX -0.00094 0.00803 0.00051 0.00366 0.00410 64 2PY 0.01123 -0.00555 -0.00267 0.00472 0.00473 65 2PZ 0.00302 0.00200 0.00404 0.00724 -0.00544 66 3S -0.00162 0.00608 -0.00366 -0.00733 0.00598 67 3PX -0.00019 0.00391 0.00018 0.00181 0.00218 68 3PY 0.00543 -0.00274 -0.00111 0.00263 0.00224 69 3PZ 0.00135 0.00026 0.00197 0.00293 -0.00259 70 4XX -0.00034 -0.00057 0.00027 -0.00048 -0.00023 71 4YY 0.00096 -0.00027 -0.00022 0.00024 0.00032 72 4ZZ -0.00052 0.00056 0.00003 0.00050 -0.00026 73 4XY 0.00002 -0.00016 -0.00004 -0.00006 -0.00001 74 4XZ 0.00023 0.00036 -0.00009 0.00038 -0.00019 75 4YZ 0.00018 -0.00020 -0.00015 -0.00020 0.00014 76 6 C 1S 0.00075 -0.00220 -0.00034 -0.00082 0.00041 77 2S -0.00177 0.00433 0.00070 0.00197 -0.00112 78 2PX 0.00101 -0.00278 -0.00130 0.00009 0.00050 79 2PY 0.00053 0.00123 0.00061 0.00048 0.00063 80 2PZ 0.00368 -0.01048 -0.00156 -0.00352 0.00191 81 3S -0.00329 0.00545 0.00067 0.00352 -0.00201 82 3PX 0.00069 -0.00112 -0.00087 -0.00047 0.00038 83 3PY 0.00097 0.00068 -0.00011 0.00091 0.00007 84 3PZ 0.00181 -0.00481 -0.00075 -0.00256 0.00128 85 4XX -0.00001 -0.00029 0.00003 -0.00005 -0.00011 86 4YY 0.00030 -0.00014 -0.00009 0.00019 0.00006 87 4ZZ -0.00014 0.00017 -0.00001 -0.00035 0.00022 88 4XY -0.00009 -0.00001 0.00000 -0.00001 -0.00001 89 4XZ -0.00019 0.00035 0.00001 0.00001 -0.00012 90 4YZ -0.00006 -0.00022 0.00001 -0.00012 -0.00007 91 7 H 1S 0.00077 -0.00267 -0.00010 -0.00160 0.00096 92 2S 0.00068 -0.00257 -0.00026 -0.00214 0.00145 93 8 H 1S -0.00009 -0.00075 -0.00030 0.00038 -0.00027 94 2S -0.00024 -0.00223 0.00022 -0.00056 -0.00035 95 9 H 1S -0.00230 -0.00285 -0.00028 -0.00584 -0.00119 96 2S -0.00190 -0.00445 0.00141 -0.00370 -0.00187 97 10 H 1S 0.00723 -0.00120 -0.00290 0.00080 0.00508 98 2S 0.00677 -0.00227 -0.00178 0.00178 0.00264 99 11 H 1S -0.00687 -0.00893 0.00824 -0.00227 -0.00131 100 2S -0.00444 -0.00756 0.00687 -0.00300 -0.00062 101 12 H 1S -0.00640 0.00954 -0.00280 0.01181 -0.00590 102 2S -0.00377 0.00751 -0.00233 0.00833 -0.00439 103 13 H 1S 0.00278 -0.00280 0.00738 -0.00068 0.00075 104 2S -0.00039 -0.00296 0.00627 -0.00124 0.00057 105 14 H 1S 0.00230 0.00093 -0.00319 -0.00206 0.00598 106 2S -0.00091 0.00176 -0.00229 -0.00227 0.00453 107 15 C 1S 0.00013 0.00010 -0.00029 -0.00006 -0.00023 108 2S -0.00010 -0.00015 0.00076 0.00011 0.00051 109 2PX 0.00003 0.00089 -0.00157 0.00019 -0.00170 110 2PY -0.00145 0.00154 0.00009 0.00085 0.00001 111 2PZ 0.00048 -0.00028 -0.00062 -0.00015 -0.00031 112 3S 0.00047 -0.00001 0.00142 0.00023 0.00079 113 3PX -0.00020 0.00048 -0.00095 0.00030 -0.00104 114 3PY -0.00111 0.00029 0.00078 0.00021 0.00005 115 3PZ 0.00049 -0.00039 -0.00014 0.00006 -0.00031 116 4XX -0.00015 0.00012 0.00001 0.00004 -0.00002 117 4YY 0.00025 -0.00024 -0.00001 -0.00005 -0.00001 118 4ZZ -0.00006 0.00010 -0.00007 0.00002 -0.00005 119 4XY -0.00014 0.00007 0.00006 -0.00003 0.00000 120 4XZ 0.00001 0.00008 -0.00017 0.00006 -0.00018 121 4YZ -0.00002 0.00001 0.00001 0.00000 0.00003 122 16 H 1S 0.00142 -0.00146 0.00014 -0.00052 0.00016 123 2S 0.00129 -0.00168 0.00013 -0.00055 -0.00002 124 17 H 1S -0.00072 0.00059 0.00037 0.00009 0.00018 125 2S -0.00062 0.00009 0.00048 -0.00030 0.00042 126 18 H 1S -0.00035 0.00078 -0.00080 0.00032 -0.00086 127 2S -0.00084 0.00129 -0.00121 0.00035 -0.00102 128 19 H 1S 0.00098 -0.00090 -0.00004 -0.00019 0.00103 129 2S 0.00073 -0.00148 0.00050 -0.00044 0.00071 130 20 H 1S -0.00005 0.00048 0.00010 0.00012 -0.00087 131 2S -0.00050 0.00107 0.00015 0.00025 -0.00171 61 62 63 64 65 61 5 C 1S 2.05104 62 2S -0.05263 0.30229 63 2PX 0.00559 -0.00343 0.40518 64 2PY -0.00452 0.00628 0.01139 0.41104 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.37387 66 3S -0.18693 0.28235 -0.03353 0.01306 0.00000 67 3PX 0.00009 -0.00264 0.18126 0.01314 0.00000 68 3PY 0.00359 -0.00149 0.02079 0.19927 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.14809 70 4XX -0.01754 -0.00142 -0.02106 -0.00954 0.00000 71 4YY -0.01811 0.00019 0.00467 0.02337 0.00000 72 4ZZ -0.01432 -0.00754 0.01208 -0.00944 0.00000 73 4XY -0.00074 0.00172 -0.01069 0.00425 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.01263 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01074 76 6 C 1S 0.01076 -0.02060 -0.03058 0.02889 -0.05367 77 2S -0.02002 0.03391 0.06291 -0.05719 0.11169 78 2PX 0.02801 -0.05736 -0.05644 0.04992 -0.12100 79 2PY -0.02074 0.04233 0.04866 -0.01532 0.09555 80 2PZ 0.05365 -0.10824 -0.12093 0.10212 -0.21539 81 3S 0.00788 0.00153 0.08044 -0.07986 0.11025 82 3PX 0.00643 -0.01682 -0.02777 0.01944 -0.05925 83 3PY -0.00342 0.01145 0.02296 0.00412 0.04478 84 3PZ 0.01035 -0.03104 -0.05893 0.04225 -0.10242 85 4XX 0.00067 -0.00228 -0.01121 -0.00040 -0.00148 86 4YY 0.00083 -0.00257 -0.00094 0.01123 -0.00302 87 4ZZ -0.00382 0.00649 0.00803 -0.00555 -0.00200 88 4XY 0.00169 -0.00300 0.00051 -0.00267 -0.00404 89 4XZ -0.00375 0.00682 -0.00366 -0.00472 0.00724 90 4YZ 0.00300 -0.00559 -0.00410 -0.00473 -0.00544 91 7 H 1S 0.00834 -0.01862 0.00124 0.00496 -0.03371 92 2S 0.00827 -0.01626 0.00574 0.00521 -0.05655 93 8 H 1S 0.00791 -0.01961 -0.03164 -0.00075 -0.02138 94 2S 0.00885 -0.01983 -0.06731 0.00038 -0.03071 95 9 H 1S -0.05395 0.10128 -0.26080 -0.06416 0.00000 96 2S -0.00577 0.01889 -0.20753 -0.05108 0.00000 97 10 H 1S -0.05385 0.10432 0.02455 0.26665 0.00000 98 2S -0.00772 0.02418 0.01868 0.19662 0.00000 99 11 H 1S 0.00791 -0.01961 -0.03164 -0.00075 0.02138 100 2S 0.00885 -0.01983 -0.06731 0.00038 0.03071 101 12 H 1S 0.00834 -0.01862 0.00124 0.00496 0.03371 102 2S 0.00827 -0.01626 0.00574 0.00521 0.05655 103 13 H 1S 0.00363 -0.00832 0.00103 0.01502 0.01321 104 2S 0.00214 -0.00628 -0.01991 0.01022 0.01196 105 14 H 1S -0.00684 0.01477 0.00910 -0.01528 -0.02693 106 2S -0.00688 0.01682 0.00863 -0.03113 -0.03750 107 15 C 1S -0.00010 -0.00013 -0.00180 -0.00044 0.00000 108 2S 0.00031 -0.00053 0.00240 0.00171 0.00000 109 2PX -0.00011 -0.00129 -0.00335 -0.00130 0.00000 110 2PY -0.00071 0.00270 0.00619 -0.00991 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00094 112 3S 0.00086 -0.00016 0.02242 0.00656 0.00000 113 3PX 0.00044 -0.00146 -0.00925 0.00257 0.00000 114 3PY 0.00055 -0.00025 -0.00370 -0.00409 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00947 116 4XX -0.00004 0.00021 0.00072 -0.00131 0.00000 117 4YY 0.00028 -0.00063 -0.00110 0.00237 0.00000 118 4ZZ -0.00010 0.00017 0.00001 -0.00074 0.00000 119 4XY -0.00017 0.00018 0.00047 -0.00169 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 121 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00028 122 16 H 1S 0.00115 -0.00311 -0.00549 0.01304 0.00000 123 2S 0.00145 -0.00394 -0.01209 0.01435 0.00000 124 17 H 1S -0.00040 0.00073 0.00171 -0.00510 -0.00003 125 2S -0.00093 0.00153 0.00063 -0.01028 0.00427 126 18 H 1S -0.00040 0.00073 0.00171 -0.00510 0.00003 127 2S -0.00093 0.00153 0.00063 -0.01028 -0.00427 128 19 H 1S 0.00363 -0.00832 0.00103 0.01502 -0.01321 129 2S 0.00214 -0.00628 -0.01991 0.01022 -0.01196 130 20 H 1S -0.00684 0.01477 0.00910 -0.01528 0.02693 131 2S -0.00688 0.01682 0.00863 -0.03113 0.03750 66 67 68 69 70 66 3S 0.28729 67 3PX -0.01251 0.08350 68 3PY -0.00204 0.01226 0.09810 69 3PZ 0.00000 0.00000 0.00000 0.06149 70 4XX 0.00100 -0.00988 -0.00527 0.00000 0.00185 71 4YY 0.00146 0.00246 0.01144 0.00000 -0.00074 72 4ZZ -0.00787 0.00549 -0.00392 0.00000 -0.00048 73 4XY 0.00286 -0.00443 0.00150 0.00000 0.00045 74 4XZ 0.00000 0.00000 0.00000 0.00456 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00370 0.00000 76 6 C 1S 0.01049 -0.00693 0.00622 -0.01000 0.00058 77 2S -0.00500 0.01898 -0.01720 0.03111 -0.00208 78 2PX -0.06196 -0.03441 0.02818 -0.05368 0.01013 79 2PY 0.04043 0.02638 -0.00877 0.04538 0.00023 80 2PZ -0.10300 -0.04961 0.04849 -0.08448 0.00168 81 3S -0.03954 0.02575 -0.02707 0.02950 -0.00231 82 3PX -0.01934 -0.01736 0.01102 -0.02650 0.00490 83 3PY 0.01169 0.01301 0.00132 0.02109 -0.00087 84 3PZ -0.02712 -0.02328 0.01893 -0.03901 0.00079 85 4XX -0.00215 -0.00528 -0.00035 -0.00072 0.00104 86 4YY -0.00162 -0.00019 0.00543 -0.00135 -0.00034 87 4ZZ 0.00608 0.00391 -0.00274 -0.00026 -0.00057 88 4XY -0.00366 0.00018 -0.00111 -0.00197 0.00027 89 4XZ 0.00733 -0.00181 -0.00263 0.00293 0.00048 90 4YZ -0.00598 -0.00218 -0.00224 -0.00259 0.00023 91 7 H 1S -0.02982 0.00257 0.00466 -0.01460 -0.00356 92 2S -0.01889 0.00460 0.00289 -0.02142 -0.00270 93 8 H 1S -0.03512 -0.02142 0.00443 -0.01518 0.00713 94 2S -0.02313 -0.03335 0.00080 -0.01481 0.00814 95 9 H 1S 0.11430 -0.11892 -0.04201 0.00000 0.01568 96 2S 0.02962 -0.09473 -0.03191 0.00000 0.01374 97 10 H 1S 0.10254 0.01538 0.12850 0.00000 -0.00767 98 2S 0.02358 0.01110 0.09581 0.00000 -0.00613 99 11 H 1S -0.03512 -0.02142 0.00443 0.01518 0.00713 100 2S -0.02313 -0.03335 0.00080 0.01481 0.00814 101 12 H 1S -0.02982 0.00257 0.00466 0.01460 -0.00356 102 2S -0.01889 0.00460 0.00289 0.02142 -0.00270 103 13 H 1S -0.01116 0.00797 0.00700 0.00914 0.00031 104 2S -0.00968 -0.00436 0.00450 0.00725 0.00228 105 14 H 1S 0.03146 0.00794 -0.00788 -0.02242 0.00038 106 2S 0.02775 0.00568 -0.01618 -0.02441 0.00052 107 15 C 1S 0.00226 -0.00153 -0.00097 0.00000 0.00017 108 2S -0.00417 0.00325 0.00225 0.00000 -0.00028 109 2PX 0.01168 -0.00434 -0.00277 0.00000 -0.00013 110 2PY 0.00206 0.00943 -0.00324 0.00000 0.00003 111 2PZ 0.00000 0.00000 0.00000 -0.00289 0.00000 112 3S -0.00653 0.01309 0.00506 0.00000 -0.00176 113 3PX 0.00430 -0.00528 0.00004 0.00000 0.00019 114 3PY -0.00097 0.00208 -0.00140 0.00000 0.00085 115 3PZ 0.00000 0.00000 0.00000 0.00331 0.00000 116 4XX -0.00014 0.00059 -0.00060 0.00000 0.00000 117 4YY -0.00092 -0.00110 0.00116 0.00000 0.00000 118 4ZZ 0.00090 0.00011 -0.00043 0.00000 0.00001 119 4XY 0.00049 0.00027 -0.00095 0.00000 0.00003 120 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00000 121 4YZ 0.00000 0.00000 0.00000 -0.00024 0.00000 122 16 H 1S -0.00465 -0.00663 0.00605 0.00000 -0.00014 123 2S -0.00467 -0.00944 0.00667 0.00000 0.00057 124 17 H 1S 0.00402 0.00197 -0.00254 0.00122 -0.00006 125 2S 0.00549 0.00074 -0.00536 0.00293 0.00031 126 18 H 1S 0.00402 0.00197 -0.00254 -0.00122 -0.00006 127 2S 0.00549 0.00074 -0.00536 -0.00293 0.00031 128 19 H 1S -0.01116 0.00797 0.00700 -0.00914 0.00031 129 2S -0.00968 -0.00436 0.00450 -0.00725 0.00228 130 20 H 1S 0.03146 0.00794 -0.00788 0.02242 0.00038 131 2S 0.02775 0.00568 -0.01618 0.02441 0.00052 71 72 73 74 75 71 4YY 0.00180 72 4ZZ -0.00046 0.00152 73 4XY 0.00005 -0.00038 0.00040 74 4XZ 0.00000 0.00000 0.00000 0.00075 75 4YZ 0.00000 0.00000 0.00000 -0.00033 0.00061 76 6 C 1S 0.00151 -0.00449 0.00154 -0.00382 0.00296 77 2S -0.00360 0.00771 -0.00290 0.00722 -0.00587 78 2PX 0.00012 -0.00729 0.00098 0.00305 0.00492 79 2PY -0.00583 0.00472 0.00108 0.00491 0.00378 80 2PZ 0.00228 0.00323 0.00457 -0.00870 0.00727 81 3S -0.00554 0.01000 -0.00359 0.00767 -0.00579 82 3PX 0.00006 -0.00389 0.00041 0.00157 0.00239 83 3PY -0.00154 0.00214 0.00044 0.00221 0.00163 84 3PZ 0.00079 0.00131 0.00239 -0.00448 0.00378 85 4XX -0.00043 -0.00033 0.00033 0.00031 0.00028 86 4YY 0.00096 -0.00052 0.00002 -0.00023 -0.00018 87 4ZZ -0.00027 0.00056 -0.00016 -0.00036 0.00020 88 4XY -0.00022 0.00003 -0.00004 0.00009 0.00015 89 4XZ -0.00024 -0.00050 0.00006 0.00038 -0.00020 90 4YZ -0.00032 0.00026 0.00001 -0.00019 0.00014 91 7 H 1S -0.00147 0.00802 0.00066 -0.00270 0.00136 92 2S -0.00068 0.00473 0.00038 -0.00366 0.00243 93 8 H 1S -0.00329 -0.00100 0.00061 0.00504 0.00199 94 2S -0.00290 -0.00315 0.00187 0.00254 0.00243 95 9 H 1S -0.00638 -0.00920 0.00679 0.00000 0.00000 96 2S -0.00583 -0.00649 0.00517 0.00000 0.00000 97 10 H 1S 0.01634 -0.00825 0.00255 0.00000 0.00000 98 2S 0.01274 -0.00543 0.00128 0.00000 0.00000 99 11 H 1S -0.00329 -0.00100 0.00061 -0.00504 -0.00199 100 2S -0.00290 -0.00315 0.00187 -0.00254 -0.00243 101 12 H 1S -0.00147 0.00802 0.00066 0.00270 -0.00136 102 2S -0.00068 0.00473 0.00038 0.00366 -0.00243 103 13 H 1S 0.00150 -0.00108 0.00056 -0.00016 -0.00082 104 2S 0.00037 -0.00177 0.00104 -0.00051 -0.00110 105 14 H 1S -0.00183 0.00042 -0.00004 -0.00062 -0.00061 106 2S -0.00264 0.00079 -0.00013 -0.00102 -0.00014 107 15 C 1S -0.00024 -0.00002 -0.00003 0.00000 0.00000 108 2S 0.00063 -0.00006 0.00000 0.00000 0.00000 109 2PX -0.00113 0.00056 0.00014 0.00000 0.00000 110 2PY -0.00130 0.00142 0.00047 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 -0.00019 -0.00025 112 3S 0.00170 0.00011 -0.00051 0.00000 0.00000 113 3PX -0.00057 0.00027 0.00036 0.00000 0.00000 114 3PY -0.00097 0.00043 0.00055 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00009 -0.00009 116 4XX -0.00014 0.00014 0.00002 0.00000 0.00000 117 4YY 0.00028 -0.00024 -0.00005 0.00000 0.00000 118 4ZZ -0.00013 0.00008 0.00002 0.00000 0.00000 119 4XY -0.00017 0.00011 0.00001 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00010 121 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 122 16 H 1S 0.00168 -0.00143 -0.00035 0.00000 0.00000 123 2S 0.00137 -0.00169 -0.00011 0.00000 0.00000 124 17 H 1S -0.00073 0.00061 0.00015 -0.00001 0.00032 125 2S -0.00127 0.00070 0.00012 -0.00013 0.00044 126 18 H 1S -0.00073 0.00061 0.00015 0.00001 -0.00032 127 2S -0.00127 0.00070 0.00012 0.00013 -0.00044 128 19 H 1S 0.00150 -0.00108 0.00056 0.00016 0.00082 129 2S 0.00037 -0.00177 0.00104 0.00051 0.00110 130 20 H 1S -0.00183 0.00042 -0.00004 0.00062 0.00061 131 2S -0.00264 0.00079 -0.00013 0.00102 0.00014 76 77 78 79 80 76 6 C 1S 2.05228 77 2S -0.05599 0.30978 78 2PX -0.00016 -0.00696 0.42224 79 2PY -0.01168 0.02156 0.01103 0.32699 80 2PZ -0.00297 0.00299 -0.00776 0.00221 0.42108 81 3S -0.19546 0.30308 0.01118 0.03443 -0.00220 82 3PX -0.00172 0.00030 0.20205 0.00367 -0.00864 83 3PY 0.00113 0.00363 -0.00569 0.13506 0.00286 84 3PZ 0.00590 -0.00550 -0.02296 0.01416 0.19839 85 4XX -0.01787 -0.00018 0.01957 0.00983 0.00346 86 4YY -0.01442 -0.00774 -0.00065 -0.01720 -0.00180 87 4ZZ -0.01732 -0.00115 -0.01699 0.00771 0.00427 88 4XY -0.00071 0.00128 0.01122 0.00208 -0.00004 89 4XZ 0.00115 -0.00273 0.00570 0.00037 -0.01682 90 4YZ -0.00118 0.00222 0.00018 -0.00140 0.00939 91 7 H 1S -0.05601 0.11091 -0.13640 0.06237 0.22350 92 2S -0.00901 0.02731 -0.09437 0.04180 0.15919 93 8 H 1S -0.05479 0.10300 0.25589 0.08458 0.01816 94 2S -0.00463 0.01696 0.20240 0.06442 0.01363 95 9 H 1S 0.00781 -0.02030 0.03166 -0.00746 0.01926 96 2S 0.00898 -0.02035 0.06134 -0.00442 0.03397 97 10 H 1S 0.01095 -0.02405 0.00506 -0.00917 0.01840 98 2S 0.01199 -0.02407 0.00798 -0.03212 0.02842 99 11 H 1S 0.00319 -0.00720 -0.00285 -0.00916 0.01258 100 2S 0.00144 -0.00434 0.01656 -0.00767 0.01302 101 12 H 1S -0.00960 0.02151 -0.00751 0.00094 -0.03572 102 2S -0.00944 0.02263 -0.00679 0.00122 -0.05339 103 13 H 1S -0.00086 0.00456 0.00239 -0.01717 -0.00298 104 2S -0.00029 0.00189 0.00956 -0.01602 0.00079 105 14 H 1S -0.00160 0.00219 0.00047 -0.00826 -0.00141 106 2S -0.00089 -0.00071 -0.00142 -0.00515 0.00136 107 15 C 1S 0.00014 -0.00046 0.00236 0.00257 0.00057 108 2S 0.00001 0.00171 -0.00446 -0.00700 -0.00038 109 2PX 0.00256 -0.00645 -0.00106 0.02087 0.00434 110 2PY 0.00460 -0.00747 -0.01598 0.02821 0.00180 111 2PZ 0.00062 0.00013 -0.00535 -0.00227 0.00169 112 3S -0.00320 0.00357 -0.01177 -0.01348 -0.00813 113 3PX 0.00279 -0.00478 -0.00197 0.01298 0.00825 114 3PY 0.00145 -0.00364 0.00287 0.02034 0.00319 115 3PZ 0.00133 -0.00227 -0.00827 0.00769 -0.00326 116 4XX 0.00014 -0.00008 -0.00101 0.00236 0.00015 117 4YY -0.00030 0.00057 0.00213 -0.00448 -0.00030 118 4ZZ 0.00029 -0.00051 -0.00059 0.00201 0.00021 119 4XY -0.00003 0.00023 -0.00029 0.00205 0.00003 120 4XZ -0.00023 0.00073 0.00023 -0.00186 -0.00068 121 4YZ -0.00010 0.00008 0.00024 -0.00042 -0.00010 122 16 H 1S -0.00302 0.00521 0.01212 -0.02871 -0.00160 123 2S -0.00181 0.00277 0.02008 -0.02316 -0.00036 124 17 H 1S 0.00186 -0.00427 -0.00461 0.01818 0.00289 125 2S 0.00262 -0.00573 -0.00893 0.02774 0.00366 126 18 H 1S 0.00136 -0.00120 -0.00639 0.00828 -0.00037 127 2S -0.00099 0.00263 0.00466 0.00367 -0.00309 128 19 H 1S 0.00564 -0.01483 0.02606 0.01032 -0.00237 129 2S 0.00656 -0.01422 0.05427 0.02703 0.00046 130 20 H 1S 0.00642 -0.01417 -0.00842 0.01853 -0.01958 131 2S 0.00603 -0.01094 -0.01759 0.03564 -0.03235 81 82 83 84 85 81 3S 0.31956 82 3PX 0.00806 0.09804 83 3PY 0.00744 -0.00370 0.05855 84 3PZ -0.01161 -0.01258 0.00696 0.09683 85 4XX 0.00205 0.00924 0.00335 0.00113 0.00163 86 4YY -0.00815 -0.00043 -0.00628 -0.00151 -0.00051 87 4ZZ -0.00037 -0.00797 0.00325 0.00350 -0.00054 88 4XY 0.00213 0.00539 0.00050 -0.00048 0.00061 89 4XZ -0.00284 0.00304 -0.00020 -0.00780 0.00031 90 4YZ 0.00296 0.00006 -0.00045 0.00415 0.00011 91 7 H 1S 0.10636 -0.06658 0.02801 0.11140 -0.00285 92 2S 0.02474 -0.04625 0.01963 0.08078 -0.00259 93 8 H 1S 0.11595 0.12316 0.02656 -0.00230 0.01517 94 2S 0.02415 0.09617 0.02031 0.00012 0.01282 95 9 H 1S -0.03882 0.01971 -0.01001 0.01739 0.00767 96 2S -0.02814 0.03026 -0.00776 0.01793 0.00811 97 10 H 1S -0.05072 0.00378 0.00168 0.01144 -0.00233 98 2S -0.03964 0.00370 -0.00736 0.01151 -0.00221 99 11 H 1S -0.00951 -0.00687 -0.01234 0.00408 0.00135 100 2S -0.00904 0.00424 -0.01088 0.00475 0.00301 101 12 H 1S 0.04186 -0.00910 0.00643 -0.02380 0.00011 102 2S 0.03689 -0.00622 0.00482 -0.03057 -0.00016 103 13 H 1S -0.00543 -0.00052 -0.00993 0.00180 0.00019 104 2S -0.00614 0.00257 -0.01031 0.00147 0.00110 105 14 H 1S 0.00684 -0.00097 -0.00551 -0.00125 -0.00052 106 2S 0.00495 -0.00057 -0.00344 0.00057 -0.00057 107 15 C 1S -0.00012 0.00219 0.00190 0.00049 -0.00001 108 2S -0.00235 -0.00481 -0.00414 -0.00033 0.00008 109 2PX -0.00965 0.00343 0.01273 0.00517 -0.00034 110 2PY -0.02240 -0.01810 0.01363 0.00280 0.00094 111 2PZ -0.00717 -0.00969 -0.00354 0.00098 0.00043 112 3S -0.00186 -0.00735 -0.00639 -0.00362 -0.00083 113 3PX -0.00607 0.00005 0.00761 0.00529 0.00011 114 3PY -0.01106 -0.00392 0.00847 0.00247 0.00146 115 3PZ -0.00629 -0.00770 0.00241 -0.00093 0.00023 116 4XX -0.00001 -0.00087 0.00104 0.00019 0.00005 117 4YY 0.00111 0.00168 -0.00194 -0.00047 -0.00008 118 4ZZ -0.00107 -0.00040 0.00103 0.00033 0.00002 119 4XY 0.00070 0.00010 0.00073 0.00018 0.00004 120 4XZ 0.00050 -0.00009 -0.00120 -0.00038 0.00002 121 4YZ -0.00006 -0.00009 -0.00020 -0.00010 0.00001 122 16 H 1S 0.01272 0.01180 -0.01346 -0.00270 -0.00068 123 2S 0.00788 0.01428 -0.01084 -0.00221 0.00002 124 17 H 1S -0.00513 -0.00021 0.01052 0.00306 -0.00009 125 2S -0.00560 -0.00298 0.01427 0.00381 0.00000 126 18 H 1S -0.00915 -0.00800 0.00261 0.00130 0.00040 127 2S -0.00084 -0.00052 0.00010 -0.00080 0.00058 128 19 H 1S -0.02853 0.01221 0.01121 0.00129 0.00210 129 2S -0.01983 0.02498 0.01178 0.00075 0.00451 130 20 H 1S -0.02735 -0.00578 0.00976 -0.00440 -0.00103 131 2S -0.01518 -0.00869 0.01354 -0.01046 -0.00035 86 87 88 89 90 86 4YY 0.00162 87 4ZZ -0.00041 0.00145 88 4XY -0.00023 -0.00041 0.00066 89 4XZ 0.00003 -0.00043 0.00011 0.00096 90 4YZ -0.00019 0.00007 0.00006 -0.00044 0.00065 91 7 H 1S -0.00640 0.00954 -0.00280 -0.01181 0.00590 92 2S -0.00377 0.00751 -0.00233 -0.00833 0.00439 93 8 H 1S -0.00687 -0.00893 0.00824 0.00227 0.00131 94 2S -0.00444 -0.00756 0.00687 0.00300 0.00062 95 9 H 1S -0.00230 -0.00285 -0.00028 0.00584 0.00119 96 2S -0.00190 -0.00445 0.00141 0.00370 0.00187 97 10 H 1S 0.00723 -0.00120 -0.00290 -0.00080 -0.00508 98 2S 0.00677 -0.00227 -0.00178 -0.00178 -0.00264 99 11 H 1S -0.00009 -0.00075 -0.00030 -0.00038 0.00027 100 2S -0.00024 -0.00223 0.00022 0.00056 0.00035 101 12 H 1S 0.00077 -0.00267 -0.00010 0.00160 -0.00096 102 2S 0.00068 -0.00257 -0.00026 0.00214 -0.00145 103 13 H 1S 0.00098 -0.00090 -0.00004 0.00019 -0.00103 104 2S 0.00073 -0.00148 0.00050 0.00044 -0.00071 105 14 H 1S -0.00005 0.00048 0.00010 -0.00012 0.00087 106 2S -0.00050 0.00107 0.00015 -0.00025 0.00171 107 15 C 1S 0.00013 0.00010 -0.00029 0.00006 0.00023 108 2S -0.00010 -0.00015 0.00076 -0.00011 -0.00051 109 2PX 0.00003 0.00089 -0.00157 -0.00019 0.00170 110 2PY -0.00145 0.00154 0.00009 -0.00085 -0.00001 111 2PZ -0.00048 0.00028 0.00062 -0.00015 -0.00031 112 3S 0.00047 -0.00001 0.00142 -0.00023 -0.00079 113 3PX -0.00020 0.00048 -0.00095 -0.00030 0.00104 114 3PY -0.00111 0.00029 0.00078 -0.00021 -0.00005 115 3PZ -0.00049 0.00039 0.00014 0.00006 -0.00031 116 4XX -0.00015 0.00012 0.00001 -0.00004 0.00002 117 4YY 0.00025 -0.00024 -0.00001 0.00005 0.00001 118 4ZZ -0.00006 0.00010 -0.00007 -0.00002 0.00005 119 4XY -0.00014 0.00007 0.00006 0.00003 0.00000 120 4XZ -0.00001 -0.00008 0.00017 0.00006 -0.00018 121 4YZ 0.00002 -0.00001 -0.00001 0.00000 0.00003 122 16 H 1S 0.00142 -0.00146 0.00014 0.00052 -0.00016 123 2S 0.00129 -0.00168 0.00013 0.00055 0.00002 124 17 H 1S -0.00035 0.00078 -0.00080 -0.00032 0.00086 125 2S -0.00084 0.00129 -0.00121 -0.00035 0.00102 126 18 H 1S -0.00072 0.00059 0.00037 -0.00009 -0.00018 127 2S -0.00062 0.00009 0.00048 0.00030 -0.00042 128 19 H 1S 0.00278 -0.00280 0.00738 0.00068 -0.00075 129 2S -0.00039 -0.00296 0.00627 0.00124 -0.00057 130 20 H 1S 0.00230 0.00093 -0.00319 0.00206 -0.00598 131 2S -0.00091 0.00176 -0.00229 0.00227 -0.00453 91 92 93 94 95 91 7 H 1S 0.21022 92 2S 0.13330 0.09484 93 8 H 1S -0.02198 -0.03338 0.21195 94 2S -0.04226 -0.03524 0.14900 0.12263 95 9 H 1S -0.01683 -0.01609 0.02865 0.04899 0.21228 96 2S -0.01671 -0.01530 0.04540 0.05926 0.15141 97 10 H 1S -0.00734 -0.00453 -0.01589 -0.01542 -0.01996 98 2S -0.00564 -0.00280 -0.01603 -0.01447 -0.03425 99 11 H 1S 0.00191 0.00136 -0.00131 0.01345 0.02865 100 2S -0.00471 -0.00548 0.01345 0.02517 0.04899 101 12 H 1S -0.01433 -0.02269 0.00191 -0.00471 -0.01683 102 2S -0.02269 -0.02696 0.00136 -0.00548 -0.01609 103 13 H 1S -0.00614 -0.00869 -0.00102 0.00190 -0.00262 104 2S -0.00765 -0.00922 0.00528 0.01073 0.01384 105 14 H 1S 0.00160 0.00545 -0.00134 -0.00244 0.00206 106 2S 0.00486 0.00972 -0.00228 -0.00311 0.00502 107 15 C 1S 0.00038 0.00135 0.00102 -0.00129 0.00141 108 2S -0.00083 -0.00277 -0.00184 0.00333 -0.00242 109 2PX 0.00736 0.01170 -0.00090 -0.00317 0.00192 110 2PY 0.00891 0.00765 -0.00364 0.01195 -0.00143 111 2PZ 0.00102 -0.00187 -0.00062 0.01011 0.00000 112 3S -0.00314 -0.00490 -0.00715 -0.00082 -0.01632 113 3PX 0.00702 0.00805 -0.00071 -0.00099 0.00473 114 3PY 0.00256 0.00167 0.00754 0.01546 0.00449 115 3PZ 0.00058 -0.00074 -0.00265 0.00410 0.00000 116 4XX 0.00086 0.00058 -0.00004 0.00022 -0.00019 117 4YY -0.00148 -0.00115 0.00034 -0.00062 0.00013 118 4ZZ 0.00061 0.00075 -0.00014 0.00022 0.00018 119 4XY 0.00052 0.00033 0.00041 0.00021 0.00008 120 4XZ -0.00093 -0.00137 0.00029 0.00080 0.00000 121 4YZ -0.00012 -0.00006 0.00009 0.00023 0.00000 122 16 H 1S -0.00882 -0.00786 0.00174 -0.00679 0.00023 123 2S -0.01032 -0.00810 0.00727 -0.00004 0.00505 124 17 H 1S 0.00681 0.00896 -0.00192 -0.00373 -0.00011 125 2S 0.01027 0.01217 -0.00315 -0.00455 0.00204 126 18 H 1S 0.00223 0.00062 -0.00044 0.00858 -0.00011 127 2S -0.00224 -0.00325 0.00566 0.00902 0.00204 128 19 H 1S -0.01906 -0.01833 0.02566 0.04122 -0.00262 129 2S -0.02221 -0.01928 0.04438 0.05336 0.01384 130 20 H 1S -0.01451 -0.01358 -0.01305 -0.01210 0.00206 131 2S -0.01273 -0.01157 -0.01190 -0.00999 0.00502 96 97 98 99 100 96 2S 0.12393 97 10 H 1S -0.03834 0.20974 98 2S -0.03445 0.13921 0.10362 99 11 H 1S 0.04540 -0.01589 -0.01603 0.21195 100 2S 0.05926 -0.01542 -0.01447 0.14900 0.12263 101 12 H 1S -0.01671 -0.00734 -0.00564 -0.02198 -0.04226 102 2S -0.01530 -0.00453 -0.00280 -0.03338 -0.03524 103 13 H 1S 0.00922 0.00827 0.00924 0.02566 0.04122 104 2S 0.02256 0.00331 0.00359 0.04438 0.05336 105 14 H 1S -0.00245 -0.00744 -0.01407 -0.01305 -0.01210 106 2S -0.00081 -0.01675 -0.02000 -0.01190 -0.00999 107 15 C 1S 0.00048 -0.00098 -0.00133 0.00102 -0.00129 108 2S -0.00037 0.00246 0.00332 -0.00184 0.00333 109 2PX -0.00358 -0.00423 -0.00721 -0.00090 -0.00317 110 2PY 0.00239 -0.00818 -0.01225 -0.00364 0.01195 111 2PZ 0.00000 0.00000 0.00000 0.00062 -0.01011 112 3S -0.01131 0.00831 0.00981 -0.00715 -0.00082 113 3PX 0.00146 -0.00106 -0.00303 -0.00071 -0.00099 114 3PY 0.00809 -0.00521 -0.00747 0.00754 0.01546 115 3PZ 0.00000 0.00000 0.00000 0.00265 -0.00410 116 4XX 0.00005 -0.00099 -0.00107 -0.00004 0.00022 117 4YY -0.00006 0.00176 0.00214 0.00034 -0.00062 118 4ZZ -0.00002 -0.00067 -0.00096 -0.00014 0.00022 119 4XY 0.00008 -0.00122 -0.00116 0.00041 0.00021 120 4XZ 0.00000 0.00000 0.00000 -0.00029 -0.00080 121 4YZ 0.00000 0.00000 0.00000 -0.00009 -0.00023 122 16 H 1S -0.00156 0.01041 0.01350 0.00174 -0.00679 123 2S 0.00379 0.00968 0.01157 0.00727 -0.00004 124 17 H 1S -0.00061 -0.00438 -0.00586 -0.00044 0.00858 125 2S 0.00098 -0.00812 -0.00935 0.00566 0.00902 126 18 H 1S -0.00061 -0.00438 -0.00586 -0.00192 -0.00373 127 2S 0.00098 -0.00812 -0.00935 -0.00315 -0.00455 128 19 H 1S 0.00922 0.00827 0.00924 -0.00102 0.00190 129 2S 0.02256 0.00331 0.00359 0.00528 0.01073 130 20 H 1S -0.00245 -0.00744 -0.01407 -0.00134 -0.00244 131 2S -0.00081 -0.01675 -0.02000 -0.00228 -0.00311 101 102 103 104 105 101 12 H 1S 0.21022 102 2S 0.13330 0.09484 103 13 H 1S -0.01906 -0.01833 0.20947 104 2S -0.02221 -0.01928 0.13380 0.10102 105 14 H 1S -0.01451 -0.01358 -0.02750 -0.04044 0.21084 106 2S -0.01273 -0.01157 -0.03800 -0.03408 0.13392 107 15 C 1S 0.00038 0.00135 -0.00681 -0.00861 0.00623 108 2S -0.00083 -0.00277 0.01509 0.01887 -0.01469 109 2PX 0.00736 0.01170 -0.02220 -0.03504 0.02191 110 2PY 0.00891 0.00765 0.02303 0.03498 -0.00453 111 2PZ -0.00102 0.00187 -0.00960 -0.02255 0.01425 112 3S -0.00314 -0.00490 0.03439 0.03147 -0.02594 113 3PX 0.00702 0.00805 -0.01443 -0.01739 0.00615 114 3PY 0.00256 0.00167 0.02175 0.02686 -0.00591 115 3PZ -0.00058 0.00074 -0.00611 -0.01206 0.00456 116 4XX 0.00086 0.00058 0.00052 0.00098 -0.00060 117 4YY -0.00148 -0.00115 -0.00134 -0.00185 -0.00089 118 4ZZ 0.00061 0.00075 -0.00038 -0.00067 0.00160 119 4XY 0.00052 0.00033 0.00052 -0.00016 0.00064 120 4XZ 0.00093 0.00137 -0.00193 -0.00230 0.00013 121 4YZ 0.00012 0.00006 0.00037 -0.00010 0.00059 122 16 H 1S -0.00882 -0.00786 -0.01066 -0.01645 -0.00450 123 2S -0.01032 -0.00810 -0.00991 -0.01332 -0.00223 124 17 H 1S 0.00223 0.00062 0.00926 0.01451 -0.00178 125 2S -0.00224 -0.00325 0.00296 0.00604 0.00935 126 18 H 1S 0.00681 0.00896 -0.00587 -0.01322 0.00907 127 2S 0.01027 0.01217 -0.01297 -0.01770 0.01361 128 19 H 1S -0.00614 -0.00869 -0.00881 0.00599 0.00215 129 2S -0.00765 -0.00922 0.00599 0.01585 -0.00305 130 20 H 1S 0.00160 0.00545 0.00215 -0.00305 -0.01354 131 2S 0.00486 0.00972 0.00216 -0.00453 -0.02053 106 107 108 109 110 106 2S 0.09777 107 15 C 1S 0.00379 2.05113 108 2S -0.00854 -0.05287 0.30001 109 2PX 0.02782 -0.00891 0.01226 0.38417 110 2PY -0.00882 0.00070 0.00206 0.00968 0.40087 111 2PZ -0.00086 0.00000 0.00000 0.00000 0.00000 112 3S -0.01513 -0.19011 0.29505 0.03990 0.00090 113 3PX 0.00954 0.00007 0.00584 0.15009 0.01795 114 3PY -0.00643 -0.00022 0.00257 0.01308 0.19895 115 3PZ -0.00268 0.00000 0.00000 0.00000 0.00000 116 4XX -0.00089 -0.01674 -0.00392 -0.01394 0.00835 117 4YY -0.00046 -0.01850 -0.00087 -0.00065 -0.02279 118 4ZZ 0.00156 -0.01975 0.00186 0.01960 0.01125 119 4XY 0.00102 -0.00131 0.00248 0.00740 -0.00807 120 4XZ -0.00136 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00038 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00038 -0.05118 0.09660 -0.00765 -0.25958 123 2S 0.00013 -0.00200 0.01394 -0.00385 -0.17932 124 17 H 1S 0.00992 -0.05555 0.10641 0.12937 0.06950 125 2S 0.01542 -0.00689 0.02237 0.09123 0.04845 126 18 H 1S 0.00284 -0.05555 0.10641 0.12937 0.06950 127 2S 0.00536 -0.00689 0.02237 0.09123 0.04845 128 19 H 1S 0.00216 -0.00681 0.01509 -0.02220 0.02303 129 2S -0.00453 -0.00861 0.01887 -0.03504 0.03498 130 20 H 1S -0.02053 0.00623 -0.01469 0.02191 -0.00453 131 2S -0.02358 0.00379 -0.00854 0.02782 -0.00882 111 112 113 114 115 111 2PZ 0.43316 112 3S 0.00000 0.31192 113 3PX 0.00000 0.01287 0.06109 114 3PY 0.00000 0.00521 0.01111 0.10148 115 3PZ 0.21828 0.00000 0.00000 0.00000 0.11075 116 4XX 0.00000 -0.00455 -0.00471 0.00360 0.00000 117 4YY 0.00000 0.00078 -0.00120 -0.01134 0.00000 118 4ZZ 0.00000 0.00447 0.00794 0.00603 0.00000 119 4XY 0.00000 0.00341 0.00244 -0.00352 0.00000 120 4XZ 0.01931 0.00000 0.00000 0.00000 0.00958 121 4YZ 0.01080 0.00000 0.00000 0.00000 0.00543 122 16 H 1S 0.00000 0.09802 -0.01202 -0.12871 0.00000 123 2S 0.00000 0.01449 -0.00806 -0.08862 0.00000 124 17 H 1S -0.22379 0.11508 0.05332 0.03771 -0.11248 125 2S -0.15133 0.02583 0.03782 0.02574 -0.07532 126 18 H 1S 0.22379 0.11508 0.05332 0.03771 0.11248 127 2S 0.15133 0.02583 0.03782 0.02574 0.07532 128 19 H 1S 0.00960 0.03439 -0.01443 0.02175 0.00611 129 2S 0.02255 0.03147 -0.01739 0.02686 0.01206 130 20 H 1S -0.01425 -0.02594 0.00615 -0.00591 -0.00456 131 2S 0.00086 -0.01513 0.00954 -0.00643 0.00268 116 117 118 119 120 116 4XX 0.00107 117 4YY -0.00038 0.00156 118 4ZZ -0.00034 -0.00049 0.00148 119 4XY -0.00047 0.00040 0.00019 0.00042 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00124 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00040 122 16 H 1S -0.00639 0.01506 -0.00669 0.00576 0.00000 123 2S -0.00424 0.01053 -0.00500 0.00348 0.00000 124 17 H 1S -0.00402 -0.00406 0.00913 0.00200 -0.01069 125 2S -0.00224 -0.00310 0.00604 0.00106 -0.00810 126 18 H 1S -0.00402 -0.00406 0.00913 0.00200 0.01069 127 2S -0.00224 -0.00310 0.00604 0.00106 0.00810 128 19 H 1S 0.00052 -0.00134 -0.00038 0.00052 0.00193 129 2S 0.00098 -0.00185 -0.00067 -0.00016 0.00230 130 20 H 1S -0.00060 -0.00089 0.00160 0.00064 -0.00013 131 2S -0.00089 -0.00046 0.00156 0.00102 0.00136 121 122 123 124 125 121 4YZ 0.00029 122 16 H 1S 0.00000 0.20133 123 2S 0.00000 0.12195 0.08292 124 17 H 1S -0.00544 -0.01190 -0.02643 0.20704 125 2S -0.00353 -0.02605 -0.02155 0.12624 0.08770 126 18 H 1S 0.00544 -0.01190 -0.02643 -0.02692 -0.03535 127 2S 0.00353 -0.02605 -0.02155 -0.03535 -0.02855 128 19 H 1S -0.00037 -0.01066 -0.00991 -0.00587 -0.01297 129 2S 0.00010 -0.01645 -0.01332 -0.01322 -0.01770 130 20 H 1S -0.00059 -0.00450 -0.00223 0.00907 0.01361 131 2S -0.00038 0.00038 0.00013 0.00284 0.00536 126 127 128 129 130 126 18 H 1S 0.20704 127 2S 0.12624 0.08770 128 19 H 1S 0.00926 0.00296 0.20947 129 2S 0.01451 0.00604 0.13380 0.10102 130 20 H 1S -0.00178 0.00935 -0.02750 -0.04044 0.21084 131 2S 0.00992 0.01542 -0.03800 -0.03408 0.13392 131 131 2S 0.09777 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05216 2 2S -0.01179 0.30596 3 2PX 0.00000 0.00000 0.42261 4 2PY 0.00000 0.00000 0.00000 0.37884 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39991 6 3S -0.03684 0.24553 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11156 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10965 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09041 10 4XX -0.00147 0.00066 0.00000 0.00000 0.00000 11 4YY -0.00121 -0.00459 0.00000 0.00000 0.00000 12 4ZZ -0.00134 -0.00150 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 -0.00027 -0.00044 -0.00011 -0.00146 17 2S -0.00028 0.00642 0.00816 0.00225 0.02607 18 2PX -0.00038 0.00647 -0.00003 0.00294 0.02056 19 2PY -0.00010 0.00168 0.00193 0.00713 0.00393 20 2PZ -0.00133 0.02257 0.02126 0.00581 0.04596 21 3S 0.00053 -0.00203 0.00867 0.00100 0.02928 22 3PX -0.00008 0.00223 -0.00155 0.00118 0.00844 23 3PY -0.00009 0.00127 0.00082 0.01250 0.00170 24 3PZ 0.00009 0.00756 0.00849 0.00217 0.00701 25 4XX 0.00001 -0.00033 -0.00026 0.00000 -0.00040 26 4YY 0.00000 -0.00018 -0.00010 0.00005 -0.00040 27 4ZZ -0.00009 0.00153 0.00181 0.00042 -0.00110 28 4XY 0.00000 0.00005 0.00000 0.00029 0.00017 29 4XZ -0.00010 0.00132 -0.00005 0.00027 0.00191 30 4YZ -0.00002 0.00030 0.00026 0.00088 0.00049 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00005 0.00000 0.00000 -0.00024 33 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.00003 0.00000 35 2PZ 0.00000 -0.00024 0.00000 0.00000 -0.00091 36 3S 0.00007 -0.00064 0.00000 0.00000 -0.00428 37 3PX 0.00000 0.00000 -0.00036 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00045 0.00000 39 3PZ 0.00017 -0.00206 0.00000 0.00000 -0.00615 40 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00014 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00001 50 2PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 51 3S 0.00000 -0.00019 0.00000 -0.00037 -0.00017 52 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 53 3PY 0.00000 -0.00009 0.00000 -0.00032 -0.00018 54 3PZ 0.00001 -0.00037 0.00000 -0.00038 -0.00033 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00002 -0.00001 -0.00009 -0.00003 63 2PX 0.00000 0.00000 0.00000 -0.00004 -0.00001 64 2PY 0.00000 -0.00010 -0.00003 -0.00028 -0.00004 65 2PZ 0.00000 -0.00004 -0.00002 -0.00014 -0.00003 66 3S 0.00002 -0.00020 -0.00032 -0.00181 -0.00058 67 3PX 0.00000 0.00006 -0.00018 -0.00059 -0.00020 68 3PY 0.00010 -0.00140 -0.00019 -0.00207 -0.00019 69 3PZ 0.00003 -0.00057 -0.00025 -0.00155 -0.00024 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00001 0.00000 0.00004 0.00000 72 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 76 6 C 1S 0.00000 -0.00006 0.00000 -0.00069 0.00000 77 2S -0.00006 0.00161 0.00000 0.01637 0.00001 78 2PX 0.00000 0.00000 -0.00011 0.00000 0.00000 79 2PY -0.00075 0.01811 0.00000 0.06644 0.00003 80 2PZ 0.00000 0.00001 0.00000 0.00002 -0.00007 81 3S 0.00055 -0.00296 0.00000 0.02084 -0.00002 82 3PX 0.00000 0.00000 -0.00050 0.00000 0.00000 83 3PY -0.00096 0.01496 0.00000 0.03099 0.00006 84 3PZ 0.00000 0.00002 0.00000 0.00008 0.00028 85 4XX 0.00000 -0.00019 0.00000 -0.00058 0.00000 86 4YY -0.00008 0.00239 0.00000 0.00323 0.00000 87 4ZZ 0.00000 -0.00017 0.00000 -0.00052 0.00000 88 4XY 0.00000 0.00000 0.00093 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00001 0.00086 91 7 H 1S 0.00000 -0.00012 -0.00004 -0.00023 -0.00010 92 2S 0.00011 -0.00169 -0.00052 -0.00293 -0.00131 93 8 H 1S 0.00000 -0.00011 -0.00011 -0.00037 0.00000 94 2S 0.00009 -0.00176 -0.00195 -0.00488 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00011 0.00009 -0.00027 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00006 0.00001 0.00023 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00001 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 104 2S 0.00000 -0.00014 0.00017 -0.00008 -0.00062 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00008 0.00001 0.00001 0.00036 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00004 -0.00014 -0.00002 -0.00003 109 2PX 0.00000 -0.00011 -0.00029 -0.00008 -0.00019 110 2PY 0.00000 -0.00002 -0.00007 0.00000 -0.00002 111 2PZ 0.00000 -0.00006 -0.00013 -0.00002 -0.00001 112 3S 0.00004 -0.00074 -0.00294 -0.00039 -0.00035 113 3PX 0.00006 -0.00083 -0.00202 -0.00059 -0.00164 114 3PY 0.00002 -0.00038 -0.00108 -0.00020 -0.00018 115 3PZ 0.00003 -0.00074 -0.00082 0.00010 -0.00003 116 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00001 0.00004 0.00001 0.00002 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00009 0.00010 -0.00028 0.00004 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00008 0.00021 0.00004 0.00011 126 18 H 1S 0.00000 -0.00001 -0.00003 0.00000 0.00000 127 2S 0.00001 -0.00029 -0.00047 0.00000 -0.00012 128 19 H 1S -0.00179 0.02882 0.09094 0.00714 0.00002 129 2S -0.00054 0.00955 0.04711 0.00356 0.00000 130 20 H 1S -0.00184 0.02975 0.02244 0.01104 0.06589 131 2S -0.00074 0.01114 0.01109 0.00584 0.03395 6 7 8 9 10 6 3S 0.33240 7 3PX 0.00000 0.09363 8 3PY 0.00000 0.00000 0.10220 9 3PZ 0.00000 0.00000 0.00000 0.06832 10 4XX 0.00220 0.00000 0.00000 0.00000 0.00132 11 4YY -0.00365 0.00000 0.00000 0.00000 -0.00006 12 4ZZ -0.00144 0.00000 0.00000 0.00000 -0.00019 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 0.00041 -0.00036 -0.00006 -0.00098 0.00001 17 2S -0.00260 0.00453 0.00131 0.01275 -0.00029 18 2PX 0.00592 -0.00220 0.00173 0.01029 -0.00019 19 2PY 0.00183 0.00086 0.01058 0.00105 -0.00022 20 2PZ 0.02131 0.00998 0.00327 0.00920 -0.00017 21 3S -0.03006 0.00481 -0.00003 0.01531 -0.00089 22 3PX 0.00109 -0.00089 0.00100 0.00578 -0.00039 23 3PY 0.00160 0.00050 0.01689 0.00033 -0.00018 24 3PZ 0.00397 0.00538 0.00175 -0.00088 -0.00030 25 4XX -0.00055 -0.00074 -0.00004 -0.00001 0.00003 26 4YY -0.00023 -0.00011 -0.00018 -0.00032 0.00000 27 4ZZ 0.00260 0.00126 0.00034 -0.00054 -0.00010 28 4XY 0.00001 0.00002 0.00022 0.00001 0.00000 29 4XZ 0.00072 0.00012 0.00007 0.00018 0.00001 30 4YZ 0.00015 0.00006 0.00061 0.00004 -0.00003 31 3 C 1S 0.00007 0.00000 0.00000 0.00017 0.00000 32 2S -0.00064 0.00000 0.00000 -0.00206 0.00000 33 2PX 0.00000 -0.00036 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.00045 0.00000 0.00000 35 2PZ -0.00428 0.00000 0.00000 -0.00615 -0.00001 36 3S -0.00041 0.00000 0.00000 -0.00864 -0.00004 37 3PX 0.00000 -0.00101 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00090 0.00000 0.00000 39 3PZ -0.00864 0.00000 0.00000 -0.00890 -0.00015 40 4XX -0.00004 0.00000 0.00000 -0.00015 0.00000 41 4YY -0.00001 0.00000 0.00000 -0.00005 0.00000 42 4ZZ 0.00016 0.00000 0.00000 0.00063 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 46 4 C 1S 0.00001 0.00000 0.00002 0.00001 0.00000 47 2S -0.00023 0.00000 -0.00043 -0.00032 0.00000 48 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 49 2PY 0.00002 0.00000 -0.00023 -0.00024 0.00000 50 2PZ -0.00063 0.00000 -0.00066 -0.00045 0.00000 51 3S -0.00219 0.00000 -0.00203 -0.00143 0.00000 52 3PX 0.00000 0.00009 0.00000 0.00000 0.00000 53 3PY -0.00007 0.00000 -0.00057 -0.00037 0.00003 54 3PZ -0.00312 0.00000 -0.00154 -0.00157 0.00001 55 4XX -0.00001 0.00000 0.00000 0.00001 0.00000 56 4YY 0.00002 0.00000 0.00002 -0.00003 0.00000 57 4ZZ 0.00002 0.00000 -0.00001 0.00003 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 -0.00002 0.00000 0.00001 -0.00002 0.00000 61 5 C 1S 0.00002 0.00002 0.00008 0.00002 0.00000 62 2S -0.00016 -0.00025 -0.00120 -0.00010 0.00000 63 2PX -0.00002 -0.00021 -0.00056 -0.00032 0.00000 64 2PY -0.00243 -0.00024 -0.00367 0.00065 0.00000 65 2PZ -0.00008 -0.00026 -0.00133 0.00000 0.00000 66 3S 0.00140 -0.00109 -0.00420 -0.00062 -0.00001 67 3PX 0.00038 -0.00093 -0.00132 -0.00060 0.00000 68 3PY -0.00629 -0.00043 -0.00558 0.00138 -0.00005 69 3PZ -0.00062 -0.00060 -0.00305 0.00006 -0.00002 70 4XX -0.00006 -0.00002 -0.00012 0.00004 0.00000 71 4YY 0.00025 0.00005 0.00051 -0.00005 0.00000 72 4ZZ -0.00009 0.00000 -0.00020 -0.00001 0.00000 73 4XY 0.00000 0.00000 0.00001 -0.00001 0.00000 74 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 75 4YZ 0.00004 0.00000 0.00015 0.00000 0.00000 76 6 C 1S 0.00054 0.00000 -0.00090 0.00000 0.00000 77 2S -0.00394 0.00000 0.01347 0.00001 -0.00015 78 2PX 0.00000 0.00119 0.00000 0.00000 0.00000 79 2PY 0.02631 0.00000 0.03832 0.00004 -0.00028 80 2PZ 0.00006 0.00000 -0.00001 0.00162 0.00000 81 3S -0.02085 0.00000 0.01333 -0.00002 -0.00084 82 3PX 0.00000 0.00092 0.00000 0.00000 0.00000 83 3PY 0.01960 0.00000 0.01725 0.00005 -0.00068 84 3PZ 0.00009 0.00000 0.00005 0.00236 0.00000 85 4XX -0.00102 0.00000 -0.00176 0.00000 0.00001 86 4YY 0.00401 0.00000 0.00294 0.00000 0.00000 87 4ZZ -0.00096 0.00000 -0.00146 0.00000 0.00000 88 4XY 0.00000 0.00064 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00052 0.00000 91 7 H 1S -0.00315 0.00016 -0.00241 0.00005 0.00000 92 2S -0.00851 -0.00012 -0.00605 -0.00091 -0.00009 93 8 H 1S -0.00236 -0.00036 -0.00489 -0.00006 0.00001 94 2S -0.00625 -0.00258 -0.01191 -0.00016 0.00029 95 9 H 1S -0.00014 -0.00034 -0.00012 0.00022 0.00000 96 2S -0.00100 -0.00051 -0.00088 0.00082 0.00003 97 10 H 1S 0.00007 0.00001 0.00021 -0.00002 0.00000 98 2S 0.00091 0.00010 0.00227 -0.00012 0.00000 99 11 H 1S -0.00003 0.00001 -0.00001 0.00000 0.00000 100 2S -0.00037 0.00009 0.00002 0.00013 0.00000 101 12 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 102 2S 0.00009 -0.00003 0.00011 0.00000 0.00000 103 13 H 1S -0.00033 -0.00022 -0.00014 -0.00042 0.00000 104 2S -0.00116 -0.00001 -0.00036 -0.00113 0.00003 105 14 H 1S 0.00008 0.00001 0.00001 0.00022 0.00000 106 2S 0.00096 0.00007 0.00009 0.00235 0.00000 107 15 C 1S 0.00005 0.00008 0.00002 0.00002 0.00000 108 2S -0.00080 -0.00145 -0.00041 -0.00020 0.00001 109 2PX -0.00196 -0.00190 -0.00086 -0.00193 0.00004 110 2PY -0.00025 -0.00005 -0.00016 -0.00023 0.00001 111 2PZ -0.00120 -0.00055 -0.00038 -0.00004 0.00001 112 3S -0.00196 -0.00680 -0.00131 -0.00004 0.00020 113 3PX -0.00296 -0.00290 -0.00134 -0.00316 0.00029 114 3PY -0.00082 -0.00093 -0.00092 -0.00024 0.00015 115 3PZ -0.00318 -0.00091 -0.00024 0.00001 0.00011 116 4XX -0.00010 -0.00001 0.00005 -0.00003 0.00000 117 4YY 0.00003 -0.00002 -0.00005 0.00002 0.00000 118 4ZZ 0.00006 0.00011 0.00005 0.00003 0.00000 119 4XY 0.00000 0.00001 0.00001 -0.00002 0.00000 120 4XZ 0.00010 0.00013 0.00005 0.00003 0.00000 121 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 122 16 H 1S 0.00004 -0.00008 -0.00032 0.00005 0.00000 123 2S 0.00046 -0.00002 -0.00125 0.00025 -0.00003 124 17 H 1S 0.00007 0.00008 0.00003 0.00008 0.00000 125 2S 0.00087 0.00114 0.00029 0.00067 -0.00001 126 18 H 1S -0.00042 -0.00030 -0.00003 0.00000 0.00000 127 2S -0.00139 -0.00013 -0.00004 -0.00016 0.00000 128 19 H 1S 0.04537 0.05887 0.00466 0.00010 0.00576 129 2S 0.01945 0.04655 0.00372 0.00008 0.00432 130 20 H 1S 0.04477 0.01687 0.00798 0.03894 -0.00048 131 2S 0.02022 0.01314 0.00682 0.03090 -0.00097 11 12 13 14 15 11 4YY 0.00110 12 4ZZ -0.00008 0.00125 13 4XY 0.00000 0.00000 0.00079 14 4XZ 0.00000 0.00000 0.00000 0.00110 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00084 16 2 C 1S 0.00000 -0.00010 -0.00001 -0.00010 -0.00002 17 2S -0.00036 0.00187 0.00011 0.00139 0.00036 18 2PX -0.00030 0.00214 0.00000 -0.00002 0.00021 19 2PY 0.00000 0.00017 0.00010 0.00017 0.00028 20 2PZ -0.00065 -0.00007 0.00025 0.00217 0.00053 21 3S -0.00059 0.00230 0.00005 0.00073 0.00020 22 3PX -0.00026 0.00088 0.00000 -0.00002 0.00005 23 3PY 0.00003 0.00000 0.00007 0.00005 0.00023 24 3PZ -0.00059 0.00014 0.00005 0.00015 0.00005 25 4XX 0.00000 -0.00015 0.00000 0.00000 0.00001 26 4YY 0.00002 -0.00004 0.00000 -0.00002 0.00001 27 4ZZ -0.00003 0.00012 0.00002 -0.00012 -0.00003 28 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 29 4XZ -0.00003 -0.00006 0.00000 0.00002 0.00003 30 4YZ -0.00001 -0.00002 0.00000 0.00003 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00002 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00014 0.00000 0.00000 0.00000 36 3S -0.00001 0.00016 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00002 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 39 3PZ -0.00005 0.00063 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00002 0.00000 0.00000 -0.00002 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00002 -0.00001 0.00000 0.00000 0.00002 54 3PZ -0.00002 0.00001 0.00000 0.00000 -0.00002 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00001 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 64 2PY 0.00002 0.00000 0.00001 0.00000 0.00002 65 2PZ 0.00001 0.00000 0.00001 0.00000 0.00002 66 3S -0.00006 0.00005 0.00003 0.00001 0.00006 67 3PX 0.00001 -0.00001 -0.00001 0.00000 0.00002 68 3PY 0.00008 0.00004 0.00005 0.00002 0.00006 69 3PZ 0.00000 0.00004 0.00004 0.00001 0.00003 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00008 0.00000 0.00000 0.00000 0.00000 77 2S 0.00215 -0.00016 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00103 0.00000 0.00000 79 2PY 0.00182 -0.00043 0.00000 0.00000 -0.00002 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00101 81 3S 0.00325 -0.00068 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00078 0.00000 0.00000 83 3PY 0.00142 -0.00104 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00077 85 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 86 4YY -0.00004 -0.00002 0.00000 0.00000 0.00000 87 4ZZ -0.00001 0.00001 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00009 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00008 91 7 H 1S 0.00003 0.00000 0.00002 0.00000 0.00006 92 2S 0.00002 0.00015 0.00008 0.00002 0.00022 93 8 H 1S 0.00002 0.00000 0.00005 0.00000 0.00000 94 2S -0.00012 -0.00010 0.00025 0.00000 0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00002 0.00000 -0.00002 0.00000 -0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00002 -0.00008 0.00000 0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 -0.00002 0.00001 0.00003 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00003 -0.00014 -0.00002 0.00001 0.00000 113 3PX 0.00011 -0.00026 0.00001 0.00004 0.00000 114 3PY -0.00003 -0.00005 0.00001 0.00002 0.00000 115 3PZ -0.00002 -0.00002 0.00001 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00002 0.00000 0.00000 -0.00001 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00001 0.00000 0.00000 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00001 0.00001 0.00000 -0.00001 0.00000 128 19 H 1S -0.00066 -0.00106 0.00131 0.00001 0.00000 129 2S -0.00084 -0.00247 0.00025 0.00000 0.00000 130 20 H 1S -0.00061 0.00220 0.00051 0.00255 0.00125 131 2S -0.00068 0.00219 0.00010 0.00044 0.00021 16 17 18 19 20 16 2 C 1S 2.05818 17 2S -0.01774 0.38174 18 2PX 0.00000 0.00000 0.45035 19 2PY 0.00000 0.00000 0.00000 0.17473 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.48221 21 3S -0.03598 0.27001 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.07691 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04886 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.08042 25 4XX -0.00114 -0.00474 0.00000 0.00000 0.00000 26 4YY -0.00084 -0.01137 0.00000 0.00000 0.00000 27 4ZZ -0.00119 -0.00387 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 -0.00028 -0.00038 -0.00010 -0.00133 32 2S -0.00027 0.00642 0.00647 0.00168 0.02257 33 2PX -0.00044 0.00816 -0.00003 0.00193 0.02126 34 2PY -0.00011 0.00225 0.00294 0.00713 0.00581 35 2PZ -0.00146 0.02607 0.02056 0.00393 0.04596 36 3S 0.00041 -0.00260 0.00592 0.00183 0.02131 37 3PX -0.00036 0.00453 -0.00220 0.00086 0.00998 38 3PY -0.00006 0.00131 0.00173 0.01058 0.00327 39 3PZ -0.00098 0.01275 0.01029 0.00105 0.00920 40 4XX 0.00001 -0.00029 -0.00019 -0.00022 -0.00017 41 4YY 0.00000 -0.00036 -0.00030 0.00000 -0.00065 42 4ZZ -0.00010 0.00187 0.00214 0.00017 -0.00007 43 4XY -0.00001 0.00011 0.00000 0.00010 0.00025 44 4XZ -0.00010 0.00139 -0.00002 0.00017 0.00217 45 4YZ -0.00002 0.00036 0.00021 0.00028 0.00053 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00006 -0.00003 0.00000 -0.00010 48 2PX 0.00000 -0.00004 0.00000 0.00009 -0.00005 49 2PY 0.00000 -0.00022 -0.00026 0.00119 -0.00028 50 2PZ 0.00000 -0.00009 -0.00005 0.00006 -0.00010 51 3S 0.00008 -0.00088 -0.00012 -0.00076 -0.00083 52 3PX 0.00004 -0.00053 -0.00012 0.00049 -0.00034 53 3PY 0.00018 -0.00268 -0.00137 0.00293 -0.00201 54 3PZ 0.00009 -0.00094 -0.00041 0.00069 -0.00020 55 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00007 0.00002 57 4ZZ 0.00000 0.00001 0.00000 -0.00002 0.00001 58 4XY 0.00000 0.00001 0.00000 0.00002 0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00000 0.00002 0.00002 0.00002 0.00004 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 -0.00001 -0.00002 0.00000 63 2PX 0.00000 -0.00001 -0.00001 -0.00003 0.00000 64 2PY 0.00000 -0.00002 0.00000 -0.00015 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.00022 0.00006 -0.00046 0.00000 67 3PX 0.00000 -0.00021 -0.00008 -0.00074 0.00000 68 3PY 0.00001 -0.00037 0.00025 -0.00198 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 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 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00006 -0.00003 0.00000 -0.00010 78 2PX 0.00000 -0.00004 0.00000 0.00009 -0.00005 79 2PY 0.00000 -0.00022 -0.00026 0.00119 -0.00028 80 2PZ 0.00000 -0.00009 -0.00005 0.00006 -0.00010 81 3S 0.00008 -0.00088 -0.00012 -0.00076 -0.00083 82 3PX 0.00004 -0.00053 -0.00012 0.00049 -0.00034 83 3PY 0.00018 -0.00268 -0.00137 0.00293 -0.00201 84 3PZ 0.00009 -0.00094 -0.00041 0.00069 -0.00020 85 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00007 0.00002 87 4ZZ 0.00000 0.00001 0.00000 -0.00002 0.00001 88 4XY 0.00000 0.00001 0.00000 0.00002 0.00002 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 90 4YZ 0.00000 0.00002 0.00002 0.00002 0.00004 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00012 0.00008 -0.00006 0.00025 93 8 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00001 94 2S 0.00001 -0.00030 0.00004 -0.00069 -0.00028 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 -0.00001 -0.00008 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00010 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00001 100 2S 0.00001 -0.00030 0.00004 -0.00069 -0.00028 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00012 0.00008 -0.00006 0.00025 103 13 H 1S 0.00000 -0.00020 -0.00032 0.00000 -0.00023 104 2S 0.00016 -0.00278 -0.00485 -0.00002 -0.00200 105 14 H 1S 0.00000 -0.00017 0.00000 0.00001 -0.00066 106 2S 0.00014 -0.00237 0.00014 0.00005 -0.00775 107 15 C 1S 0.00000 -0.00025 -0.00158 -0.00014 0.00000 108 2S -0.00026 0.00604 0.02742 0.00228 0.00000 109 2PX -0.00170 0.03092 0.07299 0.01278 0.00000 110 2PY -0.00021 0.00399 0.01497 0.00292 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00093 112 3S 0.00037 -0.00157 0.02754 0.00201 0.00000 113 3PX -0.00145 0.01728 0.02066 0.00629 0.00000 114 3PY -0.00006 0.00208 0.00820 0.00418 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00197 116 4XX -0.00018 0.00316 0.00257 0.00052 0.00000 117 4YY 0.00001 -0.00038 -0.00088 0.00000 0.00000 118 4ZZ 0.00000 -0.00040 -0.00091 -0.00022 0.00000 119 4XY -0.00004 0.00060 0.00110 0.00014 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00157 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00013 122 16 H 1S 0.00000 -0.00027 -0.00062 0.00081 0.00000 123 2S 0.00024 -0.00372 -0.00428 0.00182 0.00000 124 17 H 1S 0.00000 -0.00015 -0.00038 -0.00004 -0.00012 125 2S 0.00011 -0.00197 -0.00457 -0.00023 -0.00196 126 18 H 1S 0.00000 -0.00015 -0.00038 -0.00004 -0.00012 127 2S 0.00011 -0.00197 -0.00457 -0.00023 -0.00196 128 19 H 1S 0.00000 -0.00020 -0.00032 0.00000 -0.00023 129 2S 0.00016 -0.00278 -0.00485 -0.00002 -0.00200 130 20 H 1S 0.00000 -0.00017 0.00000 0.00001 -0.00066 131 2S 0.00014 -0.00237 0.00014 0.00005 -0.00775 21 22 23 24 25 21 3S 0.32653 22 3PX 0.00000 0.04393 23 3PY 0.00000 0.00000 0.04605 24 3PZ 0.00000 0.00000 0.00000 0.04896 25 4XX -0.00387 0.00000 0.00000 0.00000 0.00159 26 4YY -0.00752 0.00000 0.00000 0.00000 0.00004 27 4ZZ -0.00382 0.00000 0.00000 0.00000 -0.00025 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 0.00053 -0.00008 -0.00009 0.00009 0.00001 32 2S -0.00203 0.00223 0.00127 0.00756 -0.00033 33 2PX 0.00867 -0.00155 0.00082 0.00849 -0.00026 34 2PY 0.00100 0.00118 0.01250 0.00217 0.00000 35 2PZ 0.02928 0.00844 0.00170 0.00701 -0.00040 36 3S -0.03006 0.00109 0.00160 0.00397 -0.00055 37 3PX 0.00481 -0.00089 0.00050 0.00538 -0.00074 38 3PY -0.00003 0.00100 0.01689 0.00175 -0.00004 39 3PZ 0.01531 0.00578 0.00033 -0.00088 -0.00001 40 4XX -0.00089 -0.00039 -0.00018 -0.00030 0.00003 41 4YY -0.00059 -0.00026 0.00003 -0.00059 0.00000 42 4ZZ 0.00230 0.00088 0.00000 0.00014 -0.00015 43 4XY 0.00005 0.00000 0.00007 0.00005 0.00000 44 4XZ 0.00073 -0.00002 0.00005 0.00015 0.00000 45 4YZ 0.00020 0.00005 0.00023 0.00005 0.00001 46 4 C 1S 0.00004 -0.00001 0.00003 0.00005 0.00000 47 2S -0.00002 0.00011 -0.00018 -0.00074 0.00000 48 2PX -0.00042 0.00015 0.00042 -0.00048 0.00000 49 2PY -0.00172 -0.00117 0.00491 -0.00138 0.00000 50 2PZ -0.00118 -0.00016 0.00065 -0.00074 0.00000 51 3S 0.00100 0.00060 -0.00225 -0.00187 -0.00004 52 3PX -0.00130 0.00017 0.00070 -0.00078 -0.00001 53 3PY -0.00525 -0.00184 0.00408 -0.00226 -0.00001 54 3PZ -0.00254 -0.00040 0.00183 0.00014 -0.00003 55 4XX -0.00002 -0.00001 -0.00018 -0.00003 0.00000 56 4YY -0.00008 -0.00005 0.00043 -0.00006 0.00000 57 4ZZ 0.00009 0.00005 -0.00021 0.00012 0.00000 58 4XY 0.00004 -0.00001 0.00004 0.00004 0.00000 59 4XZ 0.00003 -0.00001 0.00001 0.00002 0.00000 60 4YZ 0.00012 0.00004 0.00003 0.00005 0.00000 61 5 C 1S 0.00001 0.00000 0.00002 0.00000 0.00000 62 2S -0.00040 -0.00015 -0.00055 0.00000 0.00000 63 2PX 0.00007 0.00015 0.00015 0.00000 0.00000 64 2PY -0.00068 0.00001 -0.00243 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00035 0.00000 66 3S -0.00250 -0.00033 -0.00212 0.00000 -0.00002 67 3PX -0.00010 0.00005 -0.00059 0.00000 0.00001 68 3PY -0.00232 0.00017 -0.00503 0.00000 -0.00002 69 3PZ 0.00000 0.00000 0.00000 -0.00099 0.00000 70 4XX -0.00003 -0.00002 -0.00008 0.00000 0.00000 71 4YY 0.00002 -0.00003 0.00031 0.00000 0.00000 72 4ZZ 0.00003 0.00003 -0.00009 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00004 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 76 6 C 1S 0.00004 -0.00001 0.00003 0.00005 0.00000 77 2S -0.00002 0.00011 -0.00018 -0.00074 0.00000 78 2PX -0.00042 0.00015 0.00042 -0.00048 0.00000 79 2PY -0.00172 -0.00117 0.00491 -0.00138 0.00000 80 2PZ -0.00118 -0.00016 0.00065 -0.00074 0.00000 81 3S 0.00100 0.00060 -0.00225 -0.00187 -0.00004 82 3PX -0.00130 0.00017 0.00070 -0.00078 -0.00001 83 3PY -0.00525 -0.00184 0.00408 -0.00226 -0.00001 84 3PZ -0.00254 -0.00040 0.00183 0.00014 -0.00003 85 4XX -0.00002 -0.00001 -0.00018 -0.00003 0.00000 86 4YY -0.00008 -0.00005 0.00043 -0.00006 0.00000 87 4ZZ 0.00009 0.00005 -0.00021 0.00012 0.00000 88 4XY 0.00004 -0.00001 0.00004 0.00004 0.00000 89 4XZ 0.00003 -0.00001 0.00001 0.00002 0.00000 90 4YZ 0.00012 0.00004 0.00003 0.00005 0.00000 91 7 H 1S 0.00011 0.00006 -0.00013 0.00026 0.00000 92 2S 0.00108 0.00040 -0.00050 0.00191 0.00000 93 8 H 1S -0.00018 0.00000 -0.00058 -0.00033 0.00000 94 2S -0.00171 0.00015 -0.00234 -0.00103 0.00004 95 9 H 1S -0.00006 -0.00013 -0.00012 0.00000 0.00000 96 2S -0.00057 -0.00077 -0.00087 0.00000 0.00001 97 10 H 1S 0.00001 0.00000 0.00008 0.00000 0.00000 98 2S 0.00009 -0.00006 0.00114 0.00000 0.00000 99 11 H 1S -0.00018 0.00000 -0.00058 -0.00033 0.00000 100 2S -0.00171 0.00015 -0.00234 -0.00103 0.00004 101 12 H 1S 0.00011 0.00006 -0.00013 0.00026 0.00000 102 2S 0.00108 0.00040 -0.00050 0.00191 0.00000 103 13 H 1S -0.00353 -0.00119 -0.00001 -0.00209 0.00009 104 2S -0.00911 -0.00546 -0.00002 -0.00355 0.00080 105 14 H 1S -0.00364 -0.00011 0.00007 -0.00329 -0.00001 106 2S -0.00899 0.00004 0.00013 -0.00926 -0.00020 107 15 C 1S 0.00035 -0.00034 0.00004 0.00000 -0.00016 108 2S 0.00001 0.01117 0.00023 0.00000 0.00274 109 2PX 0.03503 0.01548 0.00462 0.00000 0.00077 110 2PY 0.00359 0.00550 0.00710 0.00000 0.00126 111 2PZ 0.00000 0.00000 0.00000 0.00064 0.00000 112 3S -0.02245 0.01035 -0.00036 0.00000 0.00412 113 3PX 0.02190 0.00347 0.00329 0.00000 0.00054 114 3PY 0.00149 0.00423 0.00791 0.00000 0.00097 115 3PZ 0.00000 0.00000 0.00000 0.00131 0.00000 116 4XX 0.00381 0.00096 0.00022 0.00000 0.00000 117 4YY -0.00085 -0.00082 0.00006 0.00000 -0.00007 118 4ZZ -0.00163 -0.00114 -0.00034 0.00000 0.00002 119 4XY 0.00031 0.00011 0.00020 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00055 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 122 16 H 1S -0.00270 -0.00282 0.00401 0.00000 -0.00002 123 2S -0.00753 -0.00484 0.00433 0.00000 -0.00038 124 17 H 1S -0.00289 -0.00247 -0.00025 -0.00050 0.00006 125 2S -0.00688 -0.00566 -0.00030 -0.00244 0.00007 126 18 H 1S -0.00289 -0.00247 -0.00025 -0.00050 0.00006 127 2S -0.00688 -0.00566 -0.00030 -0.00244 0.00007 128 19 H 1S -0.00353 -0.00119 -0.00001 -0.00209 0.00009 129 2S -0.00911 -0.00546 -0.00002 -0.00355 0.00080 130 20 H 1S -0.00364 -0.00011 0.00007 -0.00329 -0.00001 131 2S -0.00899 0.00004 0.00013 -0.00926 -0.00020 26 27 28 29 30 26 4YY 0.00118 27 4ZZ 0.00005 0.00160 28 4XY 0.00000 0.00000 0.00069 29 4XZ 0.00000 0.00000 0.00000 0.00148 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00093 31 3 C 1S 0.00000 -0.00009 0.00000 -0.00010 -0.00002 32 2S -0.00018 0.00153 0.00005 0.00132 0.00030 33 2PX -0.00010 0.00181 0.00000 -0.00005 0.00026 34 2PY 0.00005 0.00042 0.00029 0.00027 0.00088 35 2PZ -0.00040 -0.00110 0.00017 0.00191 0.00049 36 3S -0.00023 0.00260 0.00001 0.00072 0.00015 37 3PX -0.00011 0.00126 0.00002 0.00012 0.00006 38 3PY -0.00018 0.00034 0.00022 0.00007 0.00061 39 3PZ -0.00032 -0.00054 0.00001 0.00018 0.00004 40 4XX 0.00000 -0.00010 0.00000 0.00001 -0.00003 41 4YY 0.00002 -0.00003 0.00000 -0.00003 -0.00001 42 4ZZ -0.00004 0.00012 -0.00001 -0.00006 -0.00002 43 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 44 4XZ -0.00002 -0.00012 0.00000 0.00002 0.00003 45 4YZ 0.00001 -0.00003 0.00000 0.00003 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 0.00000 0.00000 0.00002 48 2PX 0.00001 0.00000 0.00000 0.00000 0.00001 49 2PY 0.00006 -0.00001 0.00003 0.00000 0.00012 50 2PZ 0.00002 0.00000 0.00001 0.00000 0.00001 51 3S 0.00013 -0.00005 0.00002 -0.00001 0.00011 52 3PX 0.00008 -0.00002 0.00000 0.00000 0.00002 53 3PY 0.00032 -0.00008 0.00006 -0.00002 0.00025 54 3PZ 0.00017 -0.00003 0.00002 0.00000 0.00003 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00001 0.00003 -0.00002 0.00000 0.00000 67 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00002 0.00001 -0.00002 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00000 0.00000 0.00002 78 2PX 0.00001 0.00000 0.00000 0.00000 0.00001 79 2PY 0.00006 -0.00001 0.00003 0.00000 0.00012 80 2PZ 0.00002 0.00000 0.00001 0.00000 0.00001 81 3S 0.00013 -0.00005 0.00002 -0.00001 0.00011 82 3PX 0.00008 -0.00002 0.00000 0.00000 0.00002 83 3PY 0.00032 -0.00008 0.00006 -0.00002 0.00025 84 3PZ 0.00017 -0.00003 0.00002 0.00000 0.00003 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00001 -0.00004 0.00001 0.00000 -0.00003 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 -0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 -0.00004 0.00001 0.00000 -0.00003 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 103 13 H 1S 0.00000 -0.00002 0.00000 0.00007 0.00000 104 2S -0.00003 -0.00041 0.00000 0.00011 0.00000 105 14 H 1S 0.00000 0.00015 0.00000 -0.00001 0.00000 106 2S -0.00002 0.00075 0.00000 -0.00004 0.00001 107 15 C 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 108 2S -0.00017 -0.00049 0.00046 0.00000 0.00000 109 2PX -0.00032 -0.00126 0.00097 0.00000 0.00000 110 2PY 0.00003 -0.00009 0.00065 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00173 0.00014 112 3S -0.00009 -0.00185 0.00022 0.00000 0.00000 113 3PX 0.00010 -0.00194 0.00012 0.00000 0.00000 114 3PY -0.00038 -0.00022 0.00065 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00098 0.00011 116 4XX -0.00010 -0.00004 -0.00001 0.00000 0.00000 117 4YY 0.00003 0.00000 -0.00001 0.00000 0.00000 118 4ZZ 0.00000 0.00003 -0.00003 0.00000 0.00000 119 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 -0.00021 -0.00002 121 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 122 16 H 1S 0.00009 0.00000 0.00016 0.00000 0.00000 123 2S 0.00063 0.00005 0.00030 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00007 0.00000 125 2S -0.00009 0.00022 -0.00002 0.00025 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00007 0.00000 127 2S -0.00009 0.00022 -0.00002 0.00025 0.00000 128 19 H 1S 0.00000 -0.00002 0.00000 0.00007 0.00000 129 2S -0.00003 -0.00041 0.00000 0.00011 0.00000 130 20 H 1S 0.00000 0.00015 0.00000 -0.00001 0.00000 131 2S -0.00002 0.00075 0.00000 -0.00004 0.00001 31 32 33 34 35 31 3 C 1S 2.05216 32 2S -0.01179 0.30596 33 2PX 0.00000 0.00000 0.42261 34 2PY 0.00000 0.00000 0.00000 0.37884 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39991 36 3S -0.03684 0.24553 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11156 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.10965 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09041 40 4XX -0.00147 0.00066 0.00000 0.00000 0.00000 41 4YY -0.00121 -0.00459 0.00000 0.00000 0.00000 42 4ZZ -0.00134 -0.00150 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 -0.00006 0.00000 -0.00069 0.00000 47 2S -0.00006 0.00161 0.00000 0.01637 0.00001 48 2PX 0.00000 0.00000 -0.00011 0.00000 0.00000 49 2PY -0.00075 0.01811 0.00000 0.06644 0.00003 50 2PZ 0.00000 0.00001 0.00000 0.00002 -0.00007 51 3S 0.00055 -0.00296 0.00000 0.02084 -0.00002 52 3PX 0.00000 0.00000 -0.00050 0.00000 0.00000 53 3PY -0.00096 0.01496 0.00000 0.03099 0.00006 54 3PZ 0.00000 0.00002 0.00000 0.00008 0.00028 55 4XX 0.00000 -0.00019 0.00000 -0.00058 0.00000 56 4YY -0.00008 0.00239 0.00000 0.00323 0.00000 57 4ZZ 0.00000 -0.00017 0.00000 -0.00052 0.00000 58 4XY 0.00000 0.00000 0.00093 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00001 0.00086 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00002 -0.00001 -0.00009 -0.00003 63 2PX 0.00000 0.00000 0.00000 -0.00004 -0.00001 64 2PY 0.00000 -0.00010 -0.00003 -0.00028 -0.00004 65 2PZ 0.00000 -0.00004 -0.00002 -0.00014 -0.00003 66 3S 0.00002 -0.00020 -0.00032 -0.00181 -0.00058 67 3PX 0.00000 0.00006 -0.00018 -0.00059 -0.00020 68 3PY 0.00010 -0.00140 -0.00019 -0.00207 -0.00019 69 3PZ 0.00003 -0.00057 -0.00025 -0.00155 -0.00024 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00001 0.00000 0.00004 0.00000 72 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00001 80 2PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 81 3S 0.00000 -0.00019 0.00000 -0.00037 -0.00017 82 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 83 3PY 0.00000 -0.00009 0.00000 -0.00032 -0.00018 84 3PZ 0.00001 -0.00037 0.00000 -0.00038 -0.00033 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00001 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00011 0.00009 -0.00027 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00006 0.00001 0.00023 0.00001 99 11 H 1S 0.00000 -0.00011 -0.00011 -0.00037 0.00000 100 2S 0.00009 -0.00176 -0.00195 -0.00488 0.00000 101 12 H 1S 0.00000 -0.00012 -0.00004 -0.00023 -0.00010 102 2S 0.00011 -0.00169 -0.00052 -0.00293 -0.00131 103 13 H 1S -0.00179 0.02882 0.09094 0.00714 0.00002 104 2S -0.00054 0.00955 0.04711 0.00356 0.00000 105 14 H 1S -0.00184 0.02975 0.02244 0.01104 0.06589 106 2S -0.00074 0.01114 0.01109 0.00584 0.03395 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00004 -0.00014 -0.00002 -0.00003 109 2PX 0.00000 -0.00011 -0.00029 -0.00008 -0.00019 110 2PY 0.00000 -0.00002 -0.00007 0.00000 -0.00002 111 2PZ 0.00000 -0.00006 -0.00013 -0.00002 -0.00001 112 3S 0.00004 -0.00074 -0.00294 -0.00039 -0.00035 113 3PX 0.00006 -0.00083 -0.00202 -0.00059 -0.00164 114 3PY 0.00002 -0.00038 -0.00108 -0.00020 -0.00018 115 3PZ 0.00003 -0.00074 -0.00082 0.00010 -0.00003 116 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00001 0.00004 0.00001 0.00002 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00009 0.00010 -0.00028 0.00004 124 17 H 1S 0.00000 -0.00001 -0.00003 0.00000 0.00000 125 2S 0.00001 -0.00029 -0.00047 0.00000 -0.00012 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00008 0.00021 0.00004 0.00011 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 129 2S 0.00000 -0.00014 0.00017 -0.00008 -0.00062 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00008 0.00001 0.00001 0.00036 36 37 38 39 40 36 3S 0.33240 37 3PX 0.00000 0.09363 38 3PY 0.00000 0.00000 0.10220 39 3PZ 0.00000 0.00000 0.00000 0.06832 40 4XX 0.00220 0.00000 0.00000 0.00000 0.00132 41 4YY -0.00365 0.00000 0.00000 0.00000 -0.00006 42 4ZZ -0.00144 0.00000 0.00000 0.00000 -0.00019 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 0.00054 0.00000 -0.00090 0.00000 0.00000 47 2S -0.00394 0.00000 0.01347 0.00001 -0.00015 48 2PX 0.00000 0.00119 0.00000 0.00000 0.00000 49 2PY 0.02631 0.00000 0.03832 0.00004 -0.00028 50 2PZ 0.00006 0.00000 -0.00001 0.00162 0.00000 51 3S -0.02085 0.00000 0.01333 -0.00002 -0.00084 52 3PX 0.00000 0.00092 0.00000 0.00000 0.00000 53 3PY 0.01960 0.00000 0.01725 0.00005 -0.00068 54 3PZ 0.00009 0.00000 0.00005 0.00236 0.00000 55 4XX -0.00102 0.00000 -0.00176 0.00000 0.00001 56 4YY 0.00401 0.00000 0.00294 0.00000 0.00000 57 4ZZ -0.00096 0.00000 -0.00146 0.00000 0.00000 58 4XY 0.00000 0.00064 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 0.00052 0.00000 61 5 C 1S 0.00002 0.00002 0.00008 0.00002 0.00000 62 2S -0.00016 -0.00025 -0.00120 -0.00010 0.00000 63 2PX -0.00002 -0.00021 -0.00056 -0.00032 0.00000 64 2PY -0.00243 -0.00024 -0.00367 0.00065 0.00000 65 2PZ -0.00008 -0.00026 -0.00133 0.00000 0.00000 66 3S 0.00140 -0.00109 -0.00420 -0.00062 -0.00001 67 3PX 0.00038 -0.00093 -0.00132 -0.00060 0.00000 68 3PY -0.00629 -0.00043 -0.00558 0.00138 -0.00005 69 3PZ -0.00062 -0.00060 -0.00305 0.00006 -0.00002 70 4XX -0.00006 -0.00002 -0.00012 0.00004 0.00000 71 4YY 0.00025 0.00005 0.00051 -0.00005 0.00000 72 4ZZ -0.00009 0.00000 -0.00020 -0.00001 0.00000 73 4XY 0.00000 0.00000 0.00001 -0.00001 0.00000 74 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 75 4YZ 0.00004 0.00000 0.00015 0.00000 0.00000 76 6 C 1S 0.00001 0.00000 0.00002 0.00001 0.00000 77 2S -0.00023 0.00000 -0.00043 -0.00032 0.00000 78 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 79 2PY 0.00002 0.00000 -0.00023 -0.00024 0.00000 80 2PZ -0.00063 0.00000 -0.00066 -0.00045 0.00000 81 3S -0.00219 0.00000 -0.00203 -0.00143 0.00000 82 3PX 0.00000 0.00009 0.00000 0.00000 0.00000 83 3PY -0.00007 0.00000 -0.00057 -0.00037 0.00003 84 3PZ -0.00312 0.00000 -0.00154 -0.00157 0.00001 85 4XX -0.00001 0.00000 0.00000 0.00001 0.00000 86 4YY 0.00002 0.00000 0.00002 -0.00003 0.00000 87 4ZZ 0.00002 0.00000 -0.00001 0.00003 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.00002 0.00000 0.00001 -0.00002 0.00000 91 7 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 92 2S 0.00009 -0.00003 0.00011 0.00000 0.00000 93 8 H 1S -0.00003 0.00001 -0.00001 0.00000 0.00000 94 2S -0.00037 0.00009 0.00002 0.00013 0.00000 95 9 H 1S -0.00014 -0.00034 -0.00012 0.00022 0.00000 96 2S -0.00100 -0.00051 -0.00088 0.00082 0.00003 97 10 H 1S 0.00007 0.00001 0.00021 -0.00002 0.00000 98 2S 0.00091 0.00010 0.00227 -0.00012 0.00000 99 11 H 1S -0.00236 -0.00036 -0.00489 -0.00006 0.00001 100 2S -0.00625 -0.00258 -0.01191 -0.00016 0.00029 101 12 H 1S -0.00315 0.00016 -0.00241 0.00005 0.00000 102 2S -0.00851 -0.00012 -0.00605 -0.00091 -0.00009 103 13 H 1S 0.04537 0.05887 0.00466 0.00010 0.00576 104 2S 0.01945 0.04655 0.00372 0.00008 0.00432 105 14 H 1S 0.04477 0.01687 0.00798 0.03894 -0.00048 106 2S 0.02022 0.01314 0.00682 0.03090 -0.00097 107 15 C 1S 0.00005 0.00008 0.00002 0.00002 0.00000 108 2S -0.00080 -0.00145 -0.00041 -0.00020 0.00001 109 2PX -0.00196 -0.00190 -0.00086 -0.00193 0.00004 110 2PY -0.00025 -0.00005 -0.00016 -0.00023 0.00001 111 2PZ -0.00120 -0.00055 -0.00038 -0.00004 0.00001 112 3S -0.00196 -0.00680 -0.00131 -0.00004 0.00020 113 3PX -0.00296 -0.00290 -0.00134 -0.00316 0.00029 114 3PY -0.00082 -0.00093 -0.00092 -0.00024 0.00015 115 3PZ -0.00318 -0.00091 -0.00024 0.00001 0.00011 116 4XX -0.00010 -0.00001 0.00005 -0.00003 0.00000 117 4YY 0.00003 -0.00002 -0.00005 0.00002 0.00000 118 4ZZ 0.00006 0.00011 0.00005 0.00003 0.00000 119 4XY 0.00000 0.00001 0.00001 -0.00002 0.00000 120 4XZ 0.00010 0.00013 0.00005 0.00003 0.00000 121 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 122 16 H 1S 0.00004 -0.00008 -0.00032 0.00005 0.00000 123 2S 0.00046 -0.00002 -0.00125 0.00025 -0.00003 124 17 H 1S -0.00042 -0.00030 -0.00003 0.00000 0.00000 125 2S -0.00139 -0.00013 -0.00004 -0.00016 0.00000 126 18 H 1S 0.00007 0.00008 0.00003 0.00008 0.00000 127 2S 0.00087 0.00114 0.00029 0.00067 -0.00001 128 19 H 1S -0.00033 -0.00022 -0.00014 -0.00042 0.00000 129 2S -0.00116 -0.00001 -0.00036 -0.00113 0.00003 130 20 H 1S 0.00008 0.00001 0.00001 0.00022 0.00000 131 2S 0.00096 0.00007 0.00009 0.00235 0.00000 41 42 43 44 45 41 4YY 0.00110 42 4ZZ -0.00008 0.00125 43 4XY 0.00000 0.00000 0.00079 44 4XZ 0.00000 0.00000 0.00000 0.00110 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00084 46 4 C 1S -0.00008 0.00000 0.00000 0.00000 0.00000 47 2S 0.00215 -0.00016 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00103 0.00000 0.00000 49 2PY 0.00182 -0.00043 0.00000 0.00000 -0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00101 51 3S 0.00325 -0.00068 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00078 0.00000 0.00000 53 3PY 0.00142 -0.00104 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00077 55 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 56 4YY -0.00004 -0.00002 0.00000 0.00000 0.00000 57 4ZZ -0.00001 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00009 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00008 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00001 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 64 2PY 0.00002 0.00000 0.00001 0.00000 0.00002 65 2PZ 0.00001 0.00000 0.00001 0.00000 0.00002 66 3S -0.00006 0.00005 0.00003 0.00001 0.00006 67 3PX 0.00001 -0.00001 -0.00001 0.00000 0.00002 68 3PY 0.00008 0.00004 0.00005 0.00002 0.00006 69 3PZ 0.00000 0.00004 0.00004 0.00001 0.00003 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00002 0.00000 0.00000 -0.00002 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY -0.00002 -0.00001 0.00000 0.00000 0.00002 84 3PZ -0.00002 0.00001 0.00000 0.00000 -0.00002 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 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 -0.00002 0.00000 -0.00002 0.00000 -0.00001 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 H 1S 0.00002 0.00000 0.00005 0.00000 0.00000 100 2S -0.00012 -0.00010 0.00025 0.00000 0.00001 101 12 H 1S 0.00003 0.00000 0.00002 0.00000 0.00006 102 2S 0.00002 0.00015 0.00008 0.00002 0.00022 103 13 H 1S -0.00066 -0.00106 0.00131 0.00001 0.00000 104 2S -0.00084 -0.00247 0.00025 0.00000 0.00000 105 14 H 1S -0.00061 0.00220 0.00051 0.00255 0.00125 106 2S -0.00068 0.00219 0.00010 0.00044 0.00021 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 -0.00002 0.00001 0.00003 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00003 -0.00014 -0.00002 0.00001 0.00000 113 3PX 0.00011 -0.00026 0.00001 0.00004 0.00000 114 3PY -0.00003 -0.00005 0.00001 0.00002 0.00000 115 3PZ -0.00002 -0.00002 0.00001 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00002 0.00000 0.00000 -0.00001 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00001 0.00001 0.00000 -0.00001 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00001 0.00000 0.00000 0.00000 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00002 -0.00008 0.00000 0.00001 0.00000 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05228 47 2S -0.01227 0.30978 48 2PX 0.00000 0.00000 0.42224 49 2PY 0.00000 0.00000 0.00000 0.32699 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.42108 51 3S -0.03602 0.24618 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.11512 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07695 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.11303 55 4XX -0.00141 -0.00013 0.00000 0.00000 0.00000 56 4YY -0.00114 -0.00550 0.00000 0.00000 0.00000 57 4ZZ -0.00137 -0.00082 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 -0.00016 -0.00024 -0.00015 -0.00087 62 2S -0.00016 0.00427 0.00478 0.00291 0.01720 63 2PX -0.00026 0.00524 -0.00031 0.00246 0.01413 64 2PY -0.00020 0.00393 0.00252 -0.00038 0.00985 65 2PZ -0.00087 0.01775 0.01414 0.00922 0.03364 66 3S 0.00050 -0.00142 0.00605 0.00326 0.01918 67 3PX -0.00033 0.00416 -0.00384 0.00170 0.00741 68 3PY -0.00024 0.00311 0.00182 -0.00120 0.00598 69 3PZ -0.00090 0.01299 0.00802 0.00559 0.00800 70 4XX 0.00000 -0.00018 -0.00013 0.00001 -0.00021 71 4YY 0.00000 -0.00027 -0.00001 -0.00002 -0.00025 72 4ZZ -0.00006 0.00133 0.00105 0.00056 -0.00055 73 4XY -0.00001 0.00014 0.00000 0.00001 0.00037 74 4XZ -0.00004 0.00080 -0.00002 0.00039 0.00120 75 4YZ -0.00003 0.00053 0.00039 0.00009 0.00082 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00004 0.00000 0.00000 -0.00019 78 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 -0.00005 0.00000 80 2PZ 0.00000 -0.00019 0.00000 0.00000 -0.00073 81 3S 0.00002 -0.00030 0.00000 0.00000 -0.00283 82 3PX 0.00000 0.00000 -0.00027 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 -0.00085 0.00000 84 3PZ 0.00014 -0.00219 0.00000 0.00000 -0.00591 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00013 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00001 0.00000 0.00031 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 94 2S 0.00000 -0.00010 0.00019 -0.00003 -0.00037 95 9 H 1S 0.00000 -0.00014 -0.00037 -0.00002 -0.00017 96 2S 0.00012 -0.00210 -0.00530 -0.00007 -0.00214 97 10 H 1S 0.00000 -0.00017 -0.00002 -0.00011 -0.00017 98 2S 0.00016 -0.00255 -0.00024 -0.00270 -0.00184 99 11 H 1S -0.00175 0.02783 0.08814 0.01008 0.00058 100 2S -0.00042 0.00803 0.05061 0.00557 0.00032 101 12 H 1S -0.00180 0.03008 0.02434 0.00591 0.06843 102 2S -0.00083 0.01296 0.01219 0.00287 0.03530 103 13 H 1S 0.00000 -0.00009 -0.00017 -0.00012 0.00000 104 2S 0.00008 -0.00140 -0.00271 -0.00248 0.00000 105 14 H 1S 0.00000 -0.00007 -0.00002 -0.00019 -0.00009 106 2S 0.00007 -0.00101 -0.00040 -0.00313 -0.00126 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00002 -0.00005 0.00006 0.00002 113 3PX 0.00000 0.00005 0.00002 0.00015 0.00005 114 3PY 0.00000 -0.00004 0.00003 -0.00022 -0.00002 115 3PZ 0.00000 -0.00001 -0.00005 -0.00005 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00001 0.00001 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00001 0.00003 -0.00002 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 -0.00001 -0.00002 0.00000 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00000 0.00001 -0.00003 0.00009 -0.00001 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.31956 52 3PX 0.00000 0.09804 53 3PY 0.00000 0.00000 0.05855 54 3PZ 0.00000 0.00000 0.00000 0.09683 55 4XX 0.00129 0.00000 0.00000 0.00000 0.00163 56 4YY -0.00514 0.00000 0.00000 0.00000 -0.00017 57 4ZZ -0.00023 0.00000 0.00000 0.00000 -0.00018 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00037 -0.00030 -0.00013 -0.00093 0.00000 62 2S 0.00043 0.00368 0.00207 0.01296 -0.00019 63 2PX 0.00785 -0.00310 0.00148 0.00880 -0.00014 64 2PY 0.00644 0.00126 0.00056 0.00521 0.00002 65 2PZ 0.02053 0.00885 0.00552 0.00970 -0.00019 66 3S -0.01959 0.00492 0.00246 0.01317 -0.00046 67 3PX 0.00656 -0.00633 0.00140 0.00581 -0.00059 68 3PY 0.00569 0.00119 0.00053 0.00390 0.00005 69 3PZ 0.01433 0.00661 0.00434 -0.00076 -0.00025 70 4XX -0.00050 -0.00055 -0.00013 -0.00028 0.00003 71 4YY -0.00116 -0.00001 -0.00014 -0.00027 -0.00002 72 4ZZ 0.00263 0.00087 0.00040 -0.00038 -0.00005 73 4XY 0.00009 -0.00001 0.00002 0.00010 0.00000 74 4XZ 0.00046 0.00010 0.00009 0.00016 0.00000 75 4YZ 0.00029 0.00010 0.00013 0.00011 -0.00003 76 6 C 1S 0.00002 0.00000 0.00000 0.00014 0.00000 77 2S -0.00030 0.00000 0.00000 -0.00219 0.00000 78 2PX 0.00000 -0.00027 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 -0.00085 0.00000 0.00000 80 2PZ -0.00283 0.00000 0.00000 -0.00591 0.00000 81 3S 0.00114 0.00000 0.00000 -0.00694 -0.00004 82 3PX 0.00000 -0.00091 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 -0.00231 0.00000 0.00000 84 3PZ -0.00694 0.00000 0.00000 -0.01075 -0.00014 85 4XX -0.00004 0.00000 0.00000 -0.00014 0.00000 86 4YY -0.00009 0.00000 0.00000 -0.00015 0.00000 87 4ZZ 0.00034 0.00000 0.00000 0.00079 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00008 0.00001 0.00000 0.00019 0.00000 92 2S 0.00102 0.00007 0.00003 0.00220 0.00000 93 8 H 1S -0.00013 -0.00012 -0.00007 -0.00018 0.00000 94 2S -0.00084 0.00031 -0.00027 -0.00088 0.00005 95 9 H 1S -0.00268 -0.00294 -0.00026 -0.00189 0.00007 96 2S -0.00707 -0.00999 -0.00045 -0.00432 0.00084 97 10 H 1S -0.00360 -0.00020 0.00025 -0.00128 -0.00001 98 2S -0.01014 -0.00042 -0.00235 -0.00282 -0.00016 99 11 H 1S 0.04347 0.05966 0.00445 -0.00010 0.00627 100 2S 0.01695 0.05283 0.00386 0.00001 0.00540 101 12 H 1S 0.03993 0.01667 0.00372 0.04786 -0.00056 102 2S 0.01739 0.01312 0.00296 0.03933 -0.00095 103 13 H 1S -0.00188 -0.00105 -0.00177 0.00000 0.00001 104 2S -0.00484 -0.00485 -0.00419 0.00000 0.00034 105 14 H 1S -0.00167 -0.00022 -0.00147 -0.00029 0.00000 106 2S -0.00354 -0.00078 -0.00474 -0.00162 -0.00002 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00001 -0.00005 0.00005 0.00000 0.00000 109 2PX 0.00004 -0.00003 0.00015 0.00003 0.00000 110 2PY -0.00010 -0.00021 -0.00015 -0.00002 0.00000 111 2PZ -0.00002 -0.00006 0.00002 0.00000 0.00000 112 3S -0.00006 -0.00036 0.00036 0.00011 0.00000 113 3PX 0.00030 0.00000 0.00069 0.00026 0.00000 114 3PY -0.00062 -0.00036 -0.00062 -0.00014 0.00002 115 3PZ -0.00019 -0.00037 -0.00013 0.00000 0.00000 116 4XX 0.00000 -0.00001 -0.00001 0.00000 0.00000 117 4YY 0.00000 0.00002 0.00002 0.00000 0.00000 118 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 120 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 123 2S 0.00004 0.00011 0.00015 0.00001 0.00000 124 17 H 1S -0.00002 -0.00007 -0.00002 0.00000 0.00000 125 2S -0.00003 -0.00004 -0.00001 0.00001 0.00000 126 18 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 127 2S -0.00005 -0.00005 -0.00020 -0.00006 0.00000 128 19 H 1S -0.00002 0.00000 0.00008 -0.00002 0.00000 129 2S -0.00024 -0.00008 0.00058 -0.00011 0.00000 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00005 0.00000 0.00005 -0.00001 0.00000 56 57 58 59 60 56 4YY 0.00162 57 4ZZ -0.00014 0.00145 58 4XY 0.00000 0.00000 0.00066 59 4XZ 0.00000 0.00000 0.00000 0.00096 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 61 5 C 1S 0.00000 -0.00005 -0.00001 -0.00004 -0.00003 62 2S -0.00019 0.00112 0.00014 0.00075 0.00051 63 2PX -0.00005 0.00116 0.00000 -0.00002 0.00033 64 2PY -0.00003 0.00066 0.00003 0.00038 0.00011 65 2PZ -0.00033 -0.00034 0.00032 0.00100 0.00062 66 3S -0.00034 0.00160 0.00010 0.00044 0.00030 67 3PX -0.00003 0.00087 0.00001 0.00012 0.00009 68 3PY -0.00048 0.00051 0.00005 0.00011 0.00018 69 3PZ -0.00046 -0.00008 0.00008 0.00011 0.00008 70 4XX -0.00002 -0.00008 0.00000 0.00001 -0.00002 71 4YY 0.00002 -0.00003 0.00000 -0.00002 0.00000 72 4ZZ -0.00006 0.00010 0.00000 -0.00009 -0.00004 73 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 74 4XZ -0.00002 -0.00006 0.00000 0.00001 0.00002 75 4YZ 0.00000 -0.00003 0.00000 0.00003 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00002 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 81 3S -0.00009 0.00034 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PZ -0.00015 0.00079 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00007 0.00000 -0.00001 0.00000 95 9 H 1S 0.00000 -0.00002 0.00000 0.00006 0.00000 96 2S -0.00013 -0.00038 -0.00002 0.00018 -0.00002 97 10 H 1S 0.00007 -0.00001 0.00001 0.00000 0.00005 98 2S 0.00069 -0.00020 0.00004 -0.00003 0.00012 99 11 H 1S -0.00104 -0.00106 0.00147 0.00011 0.00002 100 2S -0.00159 -0.00264 0.00030 0.00003 0.00000 101 12 H 1S -0.00089 0.00335 0.00020 0.00280 0.00074 102 2S -0.00134 0.00305 0.00004 0.00047 0.00013 103 13 H 1S 0.00003 0.00000 0.00006 0.00000 0.00000 104 2S -0.00004 -0.00019 0.00026 0.00000 0.00000 105 14 H 1S 0.00002 0.00000 0.00001 0.00000 0.00004 106 2S -0.00009 0.00012 0.00004 0.00002 0.00015 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 113 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 114 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05104 62 2S -0.01153 0.30229 63 2PX 0.00000 0.00000 0.40518 64 2PY 0.00000 0.00000 0.00000 0.41104 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.37387 66 3S -0.03444 0.22935 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10327 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.11354 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.08438 70 4XX -0.00139 -0.00101 0.00000 0.00000 0.00000 71 4YY -0.00143 0.00013 0.00000 0.00000 0.00000 72 4ZZ -0.00113 -0.00536 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00016 -0.00026 -0.00020 -0.00087 77 2S -0.00016 0.00427 0.00524 0.00393 0.01775 78 2PX -0.00024 0.00478 -0.00031 0.00252 0.01414 79 2PY -0.00015 0.00291 0.00246 -0.00038 0.00922 80 2PZ -0.00087 0.01720 0.01413 0.00985 0.03364 81 3S 0.00037 0.00043 0.00785 0.00644 0.02053 82 3PX -0.00030 0.00368 -0.00310 0.00126 0.00885 83 3PY -0.00013 0.00207 0.00148 0.00056 0.00552 84 3PZ -0.00093 0.01296 0.00880 0.00521 0.00970 85 4XX 0.00000 -0.00019 -0.00014 0.00002 -0.00019 86 4YY 0.00000 -0.00019 -0.00005 -0.00003 -0.00033 87 4ZZ -0.00005 0.00112 0.00116 0.00066 -0.00034 88 4XY -0.00001 0.00014 0.00000 0.00003 0.00032 89 4XZ -0.00004 0.00075 -0.00002 0.00038 0.00100 90 4YZ -0.00003 0.00051 0.00033 0.00011 0.00062 91 7 H 1S 0.00000 -0.00011 0.00000 -0.00001 -0.00043 92 2S 0.00010 -0.00158 0.00004 -0.00006 -0.00578 93 8 H 1S 0.00000 -0.00012 -0.00034 0.00000 -0.00019 94 2S 0.00011 -0.00199 -0.00553 0.00000 -0.00203 95 9 H 1S -0.00171 0.02729 0.09292 0.00511 0.00000 96 2S -0.00053 0.00894 0.05379 0.00296 0.00000 97 10 H 1S -0.00171 0.02807 0.00064 0.09700 0.00000 98 2S -0.00071 0.01143 0.00035 0.05209 0.00000 99 11 H 1S 0.00000 -0.00012 -0.00034 0.00000 -0.00019 100 2S 0.00011 -0.00199 -0.00553 0.00000 -0.00203 101 12 H 1S 0.00000 -0.00011 0.00000 -0.00001 -0.00043 102 2S 0.00010 -0.00158 0.00004 -0.00006 -0.00578 103 13 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 104 2S 0.00001 -0.00017 0.00010 -0.00031 -0.00018 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00006 0.00002 0.00013 0.00013 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00001 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00002 0.00001 0.00000 114 3PY 0.00000 0.00000 -0.00001 0.00001 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 19 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 129 2S 0.00001 -0.00017 0.00010 -0.00031 -0.00018 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00006 0.00002 0.00013 0.00013 66 67 68 69 70 66 3S 0.28729 67 3PX 0.00000 0.08350 68 3PY 0.00000 0.00000 0.09810 69 3PZ 0.00000 0.00000 0.00000 0.06149 70 4XX 0.00063 0.00000 0.00000 0.00000 0.00185 71 4YY 0.00092 0.00000 0.00000 0.00000 -0.00025 72 4ZZ -0.00496 0.00000 0.00000 0.00000 -0.00016 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00050 -0.00033 -0.00024 -0.00090 0.00000 77 2S -0.00142 0.00416 0.00311 0.01299 -0.00018 78 2PX 0.00605 -0.00384 0.00182 0.00802 -0.00013 79 2PY 0.00326 0.00170 -0.00120 0.00559 0.00001 80 2PZ 0.01918 0.00741 0.00598 0.00800 -0.00021 81 3S -0.01959 0.00656 0.00569 0.01433 -0.00050 82 3PX 0.00492 -0.00633 0.00119 0.00661 -0.00055 83 3PY 0.00246 0.00140 0.00053 0.00434 -0.00013 84 3PZ 0.01317 0.00581 0.00390 -0.00076 -0.00028 85 4XX -0.00046 -0.00059 0.00005 -0.00025 0.00003 86 4YY -0.00034 -0.00003 -0.00048 -0.00046 -0.00002 87 4ZZ 0.00160 0.00087 0.00051 -0.00008 -0.00008 88 4XY 0.00010 0.00001 0.00005 0.00008 0.00000 89 4XZ 0.00044 0.00012 0.00011 0.00011 0.00001 90 4YZ 0.00030 0.00009 0.00018 0.00008 -0.00002 91 7 H 1S -0.00193 0.00003 -0.00010 -0.00256 0.00000 92 2S -0.00457 0.00011 -0.00014 -0.00855 -0.00017 93 8 H 1S -0.00235 -0.00303 -0.00007 -0.00172 0.00006 94 2S -0.00571 -0.01058 -0.00003 -0.00377 0.00081 95 9 H 1S 0.04279 0.05971 0.00472 0.00000 0.00682 96 2S 0.02077 0.05396 0.00407 0.00000 0.00585 97 10 H 1S 0.03836 0.00057 0.06594 0.00000 -0.00090 98 2S 0.01653 0.00046 0.05579 0.00000 -0.00214 99 11 H 1S -0.00235 -0.00303 -0.00007 -0.00172 0.00006 100 2S -0.00571 -0.01058 -0.00003 -0.00377 0.00081 101 12 H 1S -0.00193 0.00003 -0.00010 -0.00256 0.00000 102 2S -0.00457 0.00011 -0.00014 -0.00855 -0.00017 103 13 H 1S -0.00017 -0.00006 -0.00034 -0.00022 0.00000 104 2S -0.00098 0.00013 -0.00086 -0.00069 0.00004 105 14 H 1S 0.00005 0.00002 0.00004 0.00010 0.00000 106 2S 0.00074 0.00013 0.00082 0.00105 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 0.00000 0.00000 109 2PX -0.00001 0.00001 -0.00001 0.00000 0.00000 110 2PY 0.00000 0.00002 0.00001 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00005 0.00022 -0.00009 0.00000 0.00000 113 3PX -0.00007 0.00015 0.00000 0.00000 0.00000 114 3PY -0.00002 0.00008 0.00005 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00002 -0.00002 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00002 0.00001 0.00004 -0.00001 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00002 0.00001 0.00004 -0.00001 0.00000 128 19 H 1S -0.00017 -0.00006 -0.00034 -0.00022 0.00000 129 2S -0.00098 0.00013 -0.00086 -0.00069 0.00004 130 20 H 1S 0.00005 0.00002 0.00004 0.00010 0.00000 131 2S 0.00074 0.00013 0.00082 0.00105 0.00000 71 72 73 74 75 71 4YY 0.00180 72 4ZZ -0.00015 0.00152 73 4XY 0.00000 0.00000 0.00040 74 4XZ 0.00000 0.00000 0.00000 0.00075 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00061 76 6 C 1S 0.00000 -0.00006 -0.00001 -0.00004 -0.00003 77 2S -0.00027 0.00133 0.00014 0.00080 0.00053 78 2PX -0.00001 0.00105 0.00000 -0.00002 0.00039 79 2PY -0.00002 0.00056 0.00001 0.00039 0.00009 80 2PZ -0.00025 -0.00055 0.00037 0.00120 0.00082 81 3S -0.00116 0.00263 0.00009 0.00046 0.00029 82 3PX -0.00001 0.00087 -0.00001 0.00010 0.00010 83 3PY -0.00014 0.00040 0.00002 0.00009 0.00013 84 3PZ -0.00027 -0.00038 0.00010 0.00016 0.00011 85 4XX -0.00002 -0.00005 0.00000 0.00000 -0.00003 86 4YY 0.00002 -0.00006 0.00000 -0.00002 0.00000 87 4ZZ -0.00003 0.00010 0.00002 -0.00006 -0.00003 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ -0.00002 -0.00009 0.00000 0.00001 0.00003 90 4YZ 0.00000 -0.00004 0.00000 0.00002 0.00000 91 7 H 1S 0.00000 0.00010 0.00000 0.00000 0.00000 92 2S -0.00004 0.00056 0.00000 -0.00002 -0.00003 93 8 H 1S 0.00000 -0.00001 0.00000 0.00005 0.00000 94 2S -0.00019 -0.00027 -0.00001 0.00012 -0.00001 95 9 H 1S -0.00084 -0.00106 0.00084 0.00000 0.00000 96 2S -0.00206 -0.00226 0.00015 0.00000 0.00000 97 10 H 1S 0.00733 -0.00095 0.00011 0.00000 0.00000 98 2S 0.00547 -0.00189 0.00001 0.00000 0.00000 99 11 H 1S 0.00000 -0.00001 0.00000 0.00005 0.00000 100 2S -0.00019 -0.00027 -0.00001 0.00012 -0.00001 101 12 H 1S 0.00000 0.00010 0.00000 0.00000 0.00000 102 2S -0.00004 0.00056 0.00000 -0.00002 -0.00003 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 -0.00003 0.00000 0.00000 -0.00002 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00001 -0.00003 0.00000 0.00000 -0.00002 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S -0.00001 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05228 77 2S -0.01227 0.30978 78 2PX 0.00000 0.00000 0.42224 79 2PY 0.00000 0.00000 0.00000 0.32699 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.42108 81 3S -0.03602 0.24618 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.11512 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07695 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.11303 85 4XX -0.00141 -0.00013 0.00000 0.00000 0.00000 86 4YY -0.00114 -0.00550 0.00000 0.00000 0.00000 87 4ZZ -0.00137 -0.00082 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00180 0.03008 0.02434 0.00591 0.06843 92 2S -0.00083 0.01296 0.01219 0.00287 0.03530 93 8 H 1S -0.00175 0.02783 0.08814 0.01008 0.00058 94 2S -0.00042 0.00803 0.05061 0.00557 0.00032 95 9 H 1S 0.00000 -0.00014 -0.00037 -0.00002 -0.00017 96 2S 0.00012 -0.00210 -0.00530 -0.00007 -0.00214 97 10 H 1S 0.00000 -0.00017 -0.00002 -0.00011 -0.00017 98 2S 0.00016 -0.00255 -0.00024 -0.00270 -0.00184 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 100 2S 0.00000 -0.00010 0.00019 -0.00003 -0.00037 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00009 0.00001 0.00000 0.00031 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 -0.00003 0.00009 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00002 -0.00005 0.00006 0.00002 113 3PX 0.00000 0.00005 0.00002 0.00015 0.00005 114 3PY 0.00000 -0.00004 0.00003 -0.00022 -0.00002 115 3PZ 0.00000 -0.00001 -0.00005 -0.00005 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00001 0.00001 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 -0.00001 -0.00002 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00001 0.00003 -0.00002 0.00000 128 19 H 1S 0.00000 -0.00009 -0.00017 -0.00012 0.00000 129 2S 0.00008 -0.00140 -0.00271 -0.00248 0.00000 130 20 H 1S 0.00000 -0.00007 -0.00002 -0.00019 -0.00009 131 2S 0.00007 -0.00101 -0.00040 -0.00313 -0.00126 81 82 83 84 85 81 3S 0.31956 82 3PX 0.00000 0.09804 83 3PY 0.00000 0.00000 0.05855 84 3PZ 0.00000 0.00000 0.00000 0.09683 85 4XX 0.00129 0.00000 0.00000 0.00000 0.00163 86 4YY -0.00514 0.00000 0.00000 0.00000 -0.00017 87 4ZZ -0.00023 0.00000 0.00000 0.00000 -0.00018 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.03993 0.01667 0.00372 0.04786 -0.00056 92 2S 0.01739 0.01312 0.00296 0.03933 -0.00095 93 8 H 1S 0.04347 0.05966 0.00445 -0.00010 0.00627 94 2S 0.01695 0.05283 0.00386 0.00001 0.00540 95 9 H 1S -0.00268 -0.00294 -0.00026 -0.00189 0.00007 96 2S -0.00707 -0.00999 -0.00045 -0.00432 0.00084 97 10 H 1S -0.00360 -0.00020 0.00025 -0.00128 -0.00001 98 2S -0.01014 -0.00042 -0.00235 -0.00282 -0.00016 99 11 H 1S -0.00013 -0.00012 -0.00007 -0.00018 0.00000 100 2S -0.00084 0.00031 -0.00027 -0.00088 0.00005 101 12 H 1S 0.00008 0.00001 0.00000 0.00019 0.00000 102 2S 0.00102 0.00007 0.00003 0.00220 0.00000 103 13 H 1S -0.00002 0.00000 0.00008 -0.00002 0.00000 104 2S -0.00024 -0.00008 0.00058 -0.00011 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00005 0.00000 0.00005 -0.00001 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00001 -0.00005 0.00005 0.00000 0.00000 109 2PX 0.00004 -0.00003 0.00015 0.00003 0.00000 110 2PY -0.00010 -0.00021 -0.00015 -0.00002 0.00000 111 2PZ -0.00002 -0.00006 0.00002 0.00000 0.00000 112 3S -0.00006 -0.00036 0.00036 0.00011 0.00000 113 3PX 0.00030 0.00000 0.00069 0.00026 0.00000 114 3PY -0.00062 -0.00036 -0.00062 -0.00014 0.00002 115 3PZ -0.00019 -0.00037 -0.00013 0.00000 0.00000 116 4XX 0.00000 -0.00001 -0.00001 0.00000 0.00000 117 4YY 0.00000 0.00002 0.00002 0.00000 0.00000 118 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 120 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 123 2S 0.00004 0.00011 0.00015 0.00001 0.00000 124 17 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 125 2S -0.00005 -0.00005 -0.00020 -0.00006 0.00000 126 18 H 1S -0.00002 -0.00007 -0.00002 0.00000 0.00000 127 2S -0.00003 -0.00004 -0.00001 0.00001 0.00000 128 19 H 1S -0.00188 -0.00105 -0.00177 0.00000 0.00001 129 2S -0.00484 -0.00485 -0.00419 0.00000 0.00034 130 20 H 1S -0.00167 -0.00022 -0.00147 -0.00029 0.00000 131 2S -0.00354 -0.00078 -0.00474 -0.00162 -0.00002 86 87 88 89 90 86 4YY 0.00162 87 4ZZ -0.00014 0.00145 88 4XY 0.00000 0.00000 0.00066 89 4XZ 0.00000 0.00000 0.00000 0.00096 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 91 7 H 1S -0.00089 0.00335 0.00020 0.00280 0.00074 92 2S -0.00134 0.00305 0.00004 0.00047 0.00013 93 8 H 1S -0.00104 -0.00106 0.00147 0.00011 0.00002 94 2S -0.00159 -0.00264 0.00030 0.00003 0.00000 95 9 H 1S 0.00000 -0.00002 0.00000 0.00006 0.00000 96 2S -0.00013 -0.00038 -0.00002 0.00018 -0.00002 97 10 H 1S 0.00007 -0.00001 0.00001 0.00000 0.00005 98 2S 0.00069 -0.00020 0.00004 -0.00003 0.00012 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00007 0.00000 -0.00001 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 113 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 114 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 19 H 1S 0.00003 0.00000 0.00006 0.00000 0.00000 129 2S -0.00004 -0.00019 0.00026 0.00000 0.00000 130 20 H 1S 0.00002 0.00000 0.00001 0.00000 0.00004 131 2S -0.00009 0.00012 0.00004 0.00002 0.00015 91 92 93 94 95 91 7 H 1S 0.21022 92 2S 0.08775 0.09484 93 8 H 1S -0.00043 -0.00510 0.21195 94 2S -0.00646 -0.01436 0.09809 0.12263 95 9 H 1S -0.00001 -0.00059 0.00000 0.00038 0.21228 96 2S -0.00061 -0.00259 0.00036 0.00386 0.09967 97 10 H 1S 0.00000 -0.00014 -0.00001 -0.00058 -0.00040 98 2S -0.00017 -0.00042 -0.00061 -0.00249 -0.00528 99 11 H 1S 0.00000 0.00000 0.00000 0.00028 0.00000 100 2S 0.00000 -0.00007 0.00028 0.00300 0.00038 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 102 2S 0.00000 -0.00012 0.00000 -0.00007 -0.00059 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00007 0.00000 0.00010 0.00035 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00003 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00012 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00005 0.00000 112 3S 0.00000 -0.00002 -0.00003 -0.00004 0.00000 113 3PX 0.00000 -0.00007 0.00000 0.00004 0.00000 114 3PY 0.00000 0.00001 0.00011 0.00149 0.00000 115 3PZ 0.00000 -0.00001 -0.00002 0.00020 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00001 0.00000 -0.00009 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00009 0.00000 127 2S 0.00000 -0.00002 0.00006 0.00072 0.00000 128 19 H 1S -0.00001 -0.00073 0.00000 0.00032 0.00000 129 2S -0.00088 -0.00342 0.00034 0.00344 0.00035 130 20 H 1S -0.00001 -0.00049 -0.00001 -0.00041 0.00000 131 2S -0.00046 -0.00194 -0.00040 -0.00161 0.00000 96 97 98 99 100 96 2S 0.12393 97 10 H 1S -0.00591 0.20974 98 2S -0.01411 0.09164 0.10362 99 11 H 1S 0.00036 -0.00001 -0.00061 0.21195 100 2S 0.00386 -0.00058 -0.00249 0.09809 0.12263 101 12 H 1S -0.00061 0.00000 -0.00017 -0.00043 -0.00646 102 2S -0.00259 -0.00014 -0.00042 -0.00510 -0.01436 103 13 H 1S 0.00023 0.00000 0.00001 0.00000 0.00032 104 2S 0.00304 0.00000 0.00006 0.00034 0.00344 105 14 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00041 106 2S -0.00001 0.00000 -0.00009 -0.00040 -0.00161 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00003 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00012 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00005 112 3S -0.00002 0.00000 0.00001 -0.00003 -0.00004 113 3PX -0.00001 0.00000 0.00001 0.00000 0.00004 114 3PY 0.00003 0.00000 -0.00002 0.00011 0.00149 115 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00020 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00009 125 2S 0.00000 0.00000 -0.00001 0.00006 0.00072 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 -0.00001 0.00000 -0.00009 128 19 H 1S 0.00023 0.00000 0.00001 0.00000 0.00000 129 2S 0.00304 0.00000 0.00006 0.00000 0.00010 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S -0.00001 0.00000 -0.00009 0.00000 -0.00002 101 102 103 104 105 101 12 H 1S 0.21022 102 2S 0.08775 0.09484 103 13 H 1S -0.00001 -0.00073 0.20947 104 2S -0.00088 -0.00342 0.08808 0.10102 105 14 H 1S -0.00001 -0.00049 -0.00046 -0.00583 0.21084 106 2S -0.00046 -0.00194 -0.00548 -0.01339 0.08816 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00009 -0.00001 109 2PX 0.00000 0.00000 0.00000 0.00025 -0.00002 110 2PY 0.00000 0.00000 0.00000 0.00004 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00006 -0.00001 112 3S 0.00000 -0.00002 0.00009 0.00105 -0.00053 113 3PX 0.00000 -0.00007 0.00014 0.00138 -0.00025 114 3PY 0.00000 0.00001 0.00003 0.00031 -0.00006 115 3PZ 0.00000 -0.00001 0.00002 0.00038 -0.00025 116 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 123 2S 0.00000 -0.00001 -0.00001 -0.00028 -0.00002 124 17 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000 125 2S 0.00000 -0.00002 0.00000 0.00012 0.00037 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00001 0.00000 -0.00009 0.00001 128 19 H 1S 0.00000 0.00000 -0.00001 0.00023 0.00000 129 2S 0.00000 -0.00007 0.00023 0.00273 0.00000 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00001 0.00000 -0.00008 0.00000 106 107 108 109 110 106 2S 0.09777 107 15 C 1S 0.00001 2.05113 108 2S -0.00029 -0.01158 0.30001 109 2PX -0.00070 0.00000 0.00000 0.38417 110 2PY -0.00006 0.00000 0.00000 0.00000 0.40087 111 2PZ 0.00003 0.00000 0.00000 0.00000 0.00000 112 3S -0.00181 -0.03503 0.23966 0.00000 0.00000 113 3PX -0.00137 0.00000 0.00000 0.08551 0.00000 114 3PY -0.00023 0.00000 0.00000 0.00000 0.11335 115 3PZ 0.00052 0.00000 0.00000 0.00000 0.00000 116 4XX -0.00003 -0.00132 -0.00278 0.00000 0.00000 117 4YY -0.00001 -0.00146 -0.00061 0.00000 0.00000 118 4ZZ 0.00006 -0.00156 0.00132 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ -0.00003 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 -0.00154 0.02531 0.00014 0.09267 123 2S 0.00001 -0.00018 0.00652 0.00005 0.04751 124 17 H 1S 0.00039 -0.00179 0.02886 0.02365 0.00644 125 2S 0.00272 -0.00063 0.01061 0.01208 0.00325 126 18 H 1S 0.00000 -0.00179 0.02886 0.02365 0.00644 127 2S 0.00010 -0.00063 0.01061 0.01208 0.00325 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S -0.00008 0.00000 0.00009 0.00025 0.00004 130 20 H 1S 0.00000 0.00000 -0.00001 -0.00002 0.00000 131 2S -0.00012 0.00001 -0.00029 -0.00070 -0.00006 111 112 113 114 115 111 2PZ 0.43316 112 3S 0.00000 0.31192 113 3PX 0.00000 0.00000 0.06109 114 3PY 0.00000 0.00000 0.00000 0.10148 115 3PZ 0.12437 0.00000 0.00000 0.00000 0.11075 116 4XX 0.00000 -0.00286 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00049 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00281 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.03622 0.00032 0.06599 0.00000 123 2S 0.00000 0.01009 0.00024 0.05182 0.00000 124 17 H 1S 0.06809 0.04321 0.01368 0.00490 0.04801 125 2S 0.03334 0.01815 0.01100 0.00379 0.03644 126 18 H 1S 0.06809 0.04321 0.01368 0.00490 0.04801 127 2S 0.03334 0.01815 0.01100 0.00379 0.03644 128 19 H 1S 0.00000 0.00009 0.00014 0.00003 0.00002 129 2S 0.00006 0.00105 0.00138 0.00031 0.00038 130 20 H 1S -0.00001 -0.00053 -0.00025 -0.00006 -0.00025 131 2S 0.00003 -0.00181 -0.00137 -0.00023 0.00052 116 117 118 119 120 116 4XX 0.00107 117 4YY -0.00013 0.00156 118 4ZZ -0.00011 -0.00016 0.00148 119 4XY 0.00000 0.00000 0.00000 0.00042 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00124 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S -0.00072 0.00663 -0.00075 0.00017 0.00000 123 2S -0.00146 0.00449 -0.00172 0.00003 0.00000 124 17 H 1S -0.00080 -0.00056 0.00318 0.00015 0.00258 125 2S -0.00083 -0.00110 0.00245 0.00002 0.00047 126 18 H 1S -0.00080 -0.00056 0.00318 0.00015 0.00258 127 2S -0.00083 -0.00110 0.00245 0.00002 0.00047 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00001 0.00000 0.00000 0.00000 -0.00001 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S -0.00003 -0.00001 0.00006 0.00000 -0.00003 121 122 123 124 125 121 4YZ 0.00029 122 16 H 1S 0.00000 0.20133 123 2S 0.00000 0.08028 0.08292 124 17 H 1S 0.00066 -0.00024 -0.00407 0.20704 125 2S 0.00010 -0.00401 -0.00882 0.08310 0.08770 126 18 H 1S 0.00066 -0.00024 -0.00407 -0.00043 -0.00497 127 2S 0.00010 -0.00401 -0.00882 -0.00497 -0.01106 128 19 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 129 2S 0.00000 -0.00002 -0.00028 0.00000 -0.00009 130 20 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00001 131 2S 0.00000 0.00000 0.00001 0.00000 0.00010 126 127 128 129 130 126 18 H 1S 0.20704 127 2S 0.08310 0.08770 128 19 H 1S 0.00000 0.00000 0.20947 129 2S 0.00002 0.00012 0.08808 0.10102 130 20 H 1S 0.00000 0.00037 -0.00046 -0.00583 0.21084 131 2S 0.00039 0.00272 -0.00548 -0.01339 0.08816 131 131 2S 0.09777 Gross orbital populations: 1 1 1 C 1S 1.99222 2 2S 0.68310 3 2PX 0.74369 4 2PY 0.67098 5 2PZ 0.71597 6 3S 0.63579 7 3PX 0.34315 8 3PY 0.29566 9 3PZ 0.25262 10 4XX 0.00721 11 4YY -0.00552 12 4ZZ 0.00297 13 4XY 0.00584 14 4XZ 0.00874 15 4YZ 0.00636 16 2 C 1S 1.99268 17 2S 0.76760 18 2PX 0.76455 19 2PY 0.32000 20 2PZ 0.81403 21 3S 0.53491 22 3PX 0.16242 23 3PY 0.20025 24 3PZ 0.14417 25 4XX -0.00200 26 4YY -0.02037 27 4ZZ -0.00011 28 4XY 0.00585 29 4XZ 0.01366 30 4YZ 0.00774 31 3 C 1S 1.99222 32 2S 0.68310 33 2PX 0.74369 34 2PY 0.67098 35 2PZ 0.71597 36 3S 0.63579 37 3PX 0.34315 38 3PY 0.29566 39 3PZ 0.25262 40 4XX 0.00721 41 4YY -0.00552 42 4ZZ 0.00297 43 4XY 0.00584 44 4XZ 0.00874 45 4YZ 0.00636 46 4 C 1S 1.99224 47 2S 0.68548 48 2PX 0.73930 49 2PY 0.59350 50 2PZ 0.73871 51 3S 0.64428 52 3PX 0.34949 53 3PY 0.22402 54 3PZ 0.31305 55 4XX 0.00654 56 4YY -0.00426 57 4ZZ 0.00424 58 4XY 0.00542 59 4XZ 0.00742 60 4YZ 0.00566 61 5 C 1S 1.99213 62 2S 0.67753 63 2PX 0.71789 64 2PY 0.72649 65 2PZ 0.67632 66 3S 0.60739 67 3PX 0.30103 68 3PY 0.34502 69 3PZ 0.21398 70 4XX 0.00620 71 4YY 0.00807 72 4ZZ -0.00495 73 4XY 0.00302 74 4XZ 0.00719 75 4YZ 0.00576 76 6 C 1S 1.99224 77 2S 0.68548 78 2PX 0.73930 79 2PY 0.59350 80 2PZ 0.73871 81 3S 0.64428 82 3PX 0.34949 83 3PY 0.22402 84 3PZ 0.31305 85 4XX 0.00654 86 4YY -0.00426 87 4ZZ 0.00424 88 4XY 0.00542 89 4XZ 0.00742 90 4YZ 0.00566 91 7 H 1S 0.51955 92 2S 0.25464 93 8 H 1S 0.52513 94 2S 0.28146 95 9 H 1S 0.52536 96 2S 0.29004 97 10 H 1S 0.51830 98 2S 0.26915 99 11 H 1S 0.52513 100 2S 0.28146 101 12 H 1S 0.51955 102 2S 0.25464 103 13 H 1S 0.51709 104 2S 0.25643 105 14 H 1S 0.52123 106 2S 0.25883 107 15 C 1S 1.99186 108 2S 0.67966 109 2PX 0.69658 110 2PY 0.71121 111 2PZ 0.75923 112 3S 0.67317 113 3PX 0.23929 114 3PY 0.36928 115 3PZ 0.39711 116 4XX -0.00086 117 4YY 0.00459 118 4ZZ 0.00856 119 4XY 0.00338 120 4XZ 0.00987 121 4YZ 0.00204 122 16 H 1S 0.49556 123 2S 0.24016 124 17 H 1S 0.51384 125 2S 0.25193 126 18 H 1S 0.51384 127 2S 0.25193 128 19 H 1S 0.51709 129 2S 0.25643 130 20 H 1S 0.52123 131 2S 0.25883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.154128 0.402400 -0.055994 -0.018322 -0.042065 0.290093 2 C 0.402400 4.788047 0.402400 -0.016540 -0.021996 -0.016540 3 C -0.055994 0.402400 5.154128 0.290093 -0.042065 -0.018322 4 C -0.018322 -0.016540 0.290093 5.088460 0.369019 -0.050601 5 C -0.042065 -0.021996 -0.042065 0.369019 5.021525 0.369019 6 C 0.290093 -0.016540 -0.018322 -0.050601 0.369019 5.088460 7 H -0.027239 0.003558 0.000197 0.003996 -0.025170 0.377469 8 H -0.037265 -0.007299 -0.000174 -0.002541 -0.036800 0.377386 9 H -0.002276 -0.002615 -0.002276 -0.039189 0.382236 -0.039189 10 H 0.003725 0.001352 0.003725 -0.027615 0.371857 -0.027615 11 H -0.000174 -0.007299 -0.037265 0.377386 -0.036800 -0.002541 12 H 0.000197 0.003558 -0.027239 0.377469 -0.025170 0.003996 13 H -0.004497 -0.034588 0.370219 -0.025001 -0.003774 0.000263 14 H 0.004246 -0.035018 0.374917 -0.020133 0.003288 0.000093 15 C -0.052625 0.390611 -0.052625 -0.001549 0.000345 -0.001549 16 H -0.000938 -0.014760 -0.000938 0.000347 -0.000046 0.000347 17 H 0.003658 -0.030136 -0.003408 -0.000150 0.000070 -0.000402 18 H -0.003408 -0.030136 0.003658 -0.000402 0.000070 -0.000150 19 H 0.370219 -0.034588 -0.004497 0.000263 -0.003774 -0.025001 20 H 0.374917 -0.035018 0.004246 0.000093 0.003288 -0.020133 7 8 9 10 11 12 1 C -0.027239 -0.037265 -0.002276 0.003725 -0.000174 0.000197 2 C 0.003558 -0.007299 -0.002615 0.001352 -0.007299 0.003558 3 C 0.000197 -0.000174 -0.002276 0.003725 -0.037265 -0.027239 4 C 0.003996 -0.002541 -0.039189 -0.027615 0.377386 0.377469 5 C -0.025170 -0.036800 0.382236 0.371857 -0.036800 -0.025170 6 C 0.377469 0.377386 -0.039189 -0.027615 -0.002541 0.003996 7 H 0.480564 -0.026345 -0.003797 -0.000732 -0.000076 -0.000120 8 H -0.026345 0.530759 0.004599 -0.003697 0.003562 -0.000076 9 H -0.003797 0.004599 0.535558 -0.025698 0.004599 -0.003797 10 H -0.000732 -0.003697 -0.025698 0.496640 -0.003697 -0.000732 11 H -0.000076 0.003562 0.004599 -0.003697 0.530759 -0.026345 12 H -0.000120 -0.000076 -0.003797 -0.000732 -0.026345 0.480564 13 H -0.000078 0.000102 0.003629 0.000066 0.004098 -0.005047 14 H 0.000008 -0.000018 -0.000010 -0.000090 -0.002430 -0.002892 15 C -0.000080 0.001953 0.000002 -0.000008 0.001953 -0.000080 16 H -0.000005 0.000000 0.000001 0.000001 0.000000 -0.000005 17 H 0.000009 -0.000095 0.000001 -0.000007 0.000869 -0.000023 18 H -0.000023 0.000869 0.000001 -0.000007 -0.000095 0.000009 19 H -0.005047 0.004098 0.003629 0.000066 0.000102 -0.000078 20 H -0.002892 -0.002430 -0.000010 -0.000090 -0.000018 0.000008 13 14 15 16 17 18 1 C -0.004497 0.004246 -0.052625 -0.000938 0.003658 -0.003408 2 C -0.034588 -0.035018 0.390611 -0.014760 -0.030136 -0.030136 3 C 0.370219 0.374917 -0.052625 -0.000938 -0.003408 0.003658 4 C -0.025001 -0.020133 -0.001549 0.000347 -0.000150 -0.000402 5 C -0.003774 0.003288 0.000345 -0.000046 0.000070 0.000070 6 C 0.000263 0.000093 -0.001549 0.000347 -0.000402 -0.000150 7 H -0.000078 0.000008 -0.000080 -0.000005 0.000009 -0.000023 8 H 0.000102 -0.000018 0.001953 0.000000 -0.000095 0.000869 9 H 0.003629 -0.000010 0.000002 0.000001 0.000001 0.000001 10 H 0.000066 -0.000090 -0.000008 0.000001 -0.000007 -0.000007 11 H 0.004098 -0.002430 0.001953 0.000000 0.000869 -0.000095 12 H -0.005047 -0.002892 -0.000080 -0.000005 -0.000023 0.000009 13 H 0.486643 -0.025161 0.003824 -0.000311 0.000137 -0.000098 14 H -0.025161 0.484923 -0.005032 -0.000008 0.003477 0.000119 15 C 0.003824 -0.005032 5.180438 0.341835 0.369388 0.369388 16 H -0.000311 -0.000008 0.341835 0.444808 -0.017144 -0.017144 17 H 0.000137 0.003477 0.369388 -0.017144 0.460951 -0.021441 18 H -0.000098 0.000119 0.369388 -0.017144 -0.021441 0.460951 19 H 0.003175 -0.000086 0.003824 -0.000311 -0.000098 0.000137 20 H -0.000086 -0.000128 -0.005032 -0.000008 0.000119 0.003477 19 20 1 C 0.370219 0.374917 2 C -0.034588 -0.035018 3 C -0.004497 0.004246 4 C 0.000263 0.000093 5 C -0.003774 0.003288 6 C -0.025001 -0.020133 7 H -0.005047 -0.002892 8 H 0.004098 -0.002430 9 H 0.003629 -0.000010 10 H 0.000066 -0.000090 11 H 0.000102 -0.000018 12 H -0.000078 0.000008 13 H 0.003175 -0.000086 14 H -0.000086 -0.000128 15 C 0.003824 -0.005032 16 H -0.000311 -0.000008 17 H -0.000098 0.000119 18 H 0.000137 0.003477 19 H 0.486643 -0.025161 20 H -0.025161 0.484923 Mulliken charges: 1 1 C -0.358778 2 C 0.294606 3 C -0.358778 4 C -0.305086 5 C -0.283056 6 C -0.305086 7 H 0.225806 8 H 0.193412 9 H 0.184601 10 H 0.212556 11 H 0.193412 12 H 0.225806 13 H 0.226485 14 H 0.219935 15 C -0.544981 16 H 0.264280 17 H 0.234224 18 H 0.234224 19 H 0.226485 20 H 0.219935 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087642 2 C 0.294606 3 C 0.087642 4 C 0.114132 5 C 0.114102 6 C 0.114132 15 C 0.187746 Electronic spatial extent (au): = 763.8026 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8790 Y= -1.6350 Z= 0.0000 Tot= 1.8562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8147 YY= -33.1188 ZZ= -34.3471 XY= -4.7168 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7211 YY= 0.9747 ZZ= -0.2536 XY= -4.7168 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.4656 YYY= -4.0828 ZZZ= 0.0000 XYY= 4.7507 XXY= -7.0910 XXZ= 0.0000 XZZ= -1.3362 YZZ= 0.2031 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -248.8278 YYYY= -339.5893 ZZZZ= -300.0207 XXXY= 79.3656 XXXZ= 0.0000 YYYX= 69.6912 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -93.6846 XXZZ= -91.8027 YYZZ= -111.4183 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 25.0902 N-N= 3.202255717104D+02 E-N=-1.262949169569D+03 KE= 2.715271501407D+02 Symmetry A' KE= 1.881091768546D+02 Symmetry A" KE= 8.341797328608D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.478948 15.888311 2 O -10.387883 15.884961 3 O -10.387870 15.882102 4 O -10.384191 15.879876 5 O -10.378550 15.886987 6 O -10.378542 15.885321 7 O -10.353105 15.884672 8 O -1.059601 1.381113 9 O -0.962474 1.399379 10 O -0.939924 1.403355 11 O -0.891296 1.439034 12 O -0.808967 1.424214 13 O -0.769359 1.361428 14 O -0.729946 1.170163 15 O -0.672084 1.037617 16 O -0.661676 1.037848 17 O -0.630521 1.051699 18 O -0.623045 1.039336 19 O -0.597909 1.112125 20 O -0.594292 1.093475 21 O -0.583116 1.159577 22 O -0.564984 1.254433 23 O -0.546635 1.244609 24 O -0.537622 1.194347 25 O -0.508698 1.167565 26 O -0.505015 1.239065 27 O -0.503348 1.360964 28 V -0.291297 1.458528 29 V -0.087823 0.915241 30 V -0.058792 0.958602 31 V -0.046760 0.934036 32 V -0.041699 0.991086 33 V -0.035488 0.938145 34 V -0.021991 1.167562 35 V -0.017632 1.115179 36 V -0.011901 1.428477 37 V 0.000037 1.135262 38 V 0.009264 1.157635 39 V 0.016248 1.331309 40 V 0.020404 1.039620 41 V 0.029095 1.156965 42 V 0.041324 1.148592 43 V 0.047578 1.560295 44 V 0.056239 1.563220 45 V 0.087559 1.446016 46 V 0.102855 1.534008 47 V 0.134609 1.457670 48 V 0.143141 1.537458 49 V 0.312850 2.019575 50 V 0.324742 1.776931 51 V 0.346553 1.780393 52 V 0.348984 1.824221 53 V 0.354239 1.675258 54 V 0.372795 2.038372 55 V 0.403410 1.851222 56 V 0.406071 1.866417 57 V 0.426018 2.252566 58 V 0.450579 2.537604 59 V 0.476096 2.178312 60 V 0.497696 2.484677 61 V 0.537825 2.653826 62 V 0.553633 2.108849 63 V 0.566193 2.547841 64 V 0.577422 2.143077 65 V 0.584096 2.557234 66 V 0.600073 2.487692 67 V 0.649751 2.525589 68 V 0.660479 2.448822 69 V 0.674672 2.563149 70 V 0.675595 2.552207 71 V 0.701543 2.564275 72 V 0.713163 2.630531 73 V 0.725852 2.346648 74 V 0.755263 2.337637 75 V 0.757785 2.549450 76 V 0.773571 2.476695 77 V 0.776467 2.352546 78 V 0.790844 2.645724 79 V 0.799106 2.682440 80 V 0.800157 2.638519 81 V 0.881527 2.158822 82 V 0.962425 2.296492 83 V 1.028080 2.341185 84 V 1.028469 2.217626 85 V 1.113567 2.314437 86 V 1.133166 2.471175 87 V 1.197448 2.547686 88 V 1.221516 2.606374 89 V 1.346032 2.649627 90 V 1.381316 2.704115 91 V 1.412490 2.758422 92 V 1.491968 2.783125 93 V 1.497475 2.845957 94 V 1.540796 3.015009 95 V 1.608609 3.099858 96 V 1.612023 3.149646 97 V 1.681093 3.295230 98 V 1.723228 3.312942 99 V 1.728919 3.251126 100 V 1.766112 3.218292 101 V 1.786974 3.351446 102 V 1.805952 3.233853 103 V 1.818801 3.374576 104 V 1.870207 3.394011 105 V 1.889124 3.357297 106 V 1.930110 3.501518 107 V 1.976561 3.487761 108 V 1.988957 3.523644 109 V 2.077752 3.648857 110 V 2.097726 3.684120 111 V 2.116098 3.666515 112 V 2.122017 3.698219 113 V 2.157751 3.736147 114 V 2.190669 3.728865 115 V 2.196482 3.838048 116 V 2.225759 3.799046 117 V 2.264302 3.829988 118 V 2.302072 4.102684 119 V 2.414624 4.091193 120 V 2.438692 4.118427 121 V 2.518041 4.296440 122 V 2.544594 4.324095 123 V 2.602816 4.486374 124 V 2.622883 4.518180 125 V 3.921390 10.189038 126 V 3.992130 10.272113 127 V 4.045446 10.345362 128 V 4.153961 10.465710 129 V 4.339778 10.226264 130 V 4.362318 10.743981 131 V 4.396899 10.612018 Total kinetic energy from orbitals= 2.715271501407D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/353837/Gau-26498.EIn" output file "/scratch/webmo-13362/353837/Gau-26498.EOu" message file "/scratch/webmo-13362/353837/Gau-26498.EMs" fchk file "/scratch/webmo-13362/353837/Gau-26498.EFC" mat. el file "/scratch/webmo-13362/353837/Gau-26498.EUF" Writing Wrt12E file "/scratch/webmo-13362/353837/Gau-26498.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 8646 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C7H13(+1) tertiary methylcyclohexyl cation Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.38783 2 C 1 s Val( 2s) 1.06292 -0.36669 3 C 1 s Ryd( 3s) 0.00067 1.33691 4 C 1 s Ryd( 4s) 0.00004 4.08139 5 C 1 px Val( 2p) 1.24921 -0.28642 6 C 1 px Ryd( 3p) 0.00510 0.68317 7 C 1 py Val( 2p) 1.06087 -0.26860 8 C 1 py Ryd( 3p) 0.00135 0.44891 9 C 1 pz Val( 2p) 1.14981 -0.26716 10 C 1 pz Ryd( 3p) 0.00360 0.54246 11 C 1 dxy Ryd( 3d) 0.00068 1.78205 12 C 1 dxz Ryd( 3d) 0.00111 1.95680 13 C 1 dyz Ryd( 3d) 0.00070 1.76945 14 C 1 dx2y2 Ryd( 3d) 0.00087 1.96133 15 C 1 dz2 Ryd( 3d) 0.00093 2.01567 16 C 2 s Cor( 1s) 2.00000 -10.47891 17 C 2 s Val( 2s) 0.96225 -0.36317 18 C 2 s Ryd( 3s) 0.00095 1.21364 19 C 2 s Ryd( 4s) 0.00002 3.98184 20 C 2 px Val( 2p) 1.02423 -0.25689 21 C 2 px Ryd( 3p) 0.00258 0.68017 22 C 2 py Val( 2p) 0.50046 -0.30767 23 C 2 py Ryd( 3p) 0.00132 0.55690 24 C 2 pz Val( 2p) 1.06601 -0.24466 25 C 2 pz Ryd( 3p) 0.00226 0.68262 26 C 2 dxy Ryd( 3d) 0.00058 1.81676 27 C 2 dxz Ryd( 3d) 0.00102 2.05893 28 C 2 dyz Ryd( 3d) 0.00069 1.78016 29 C 2 dx2y2 Ryd( 3d) 0.00083 1.89459 30 C 2 dz2 Ryd( 3d) 0.00100 2.07146 31 C 3 s Cor( 1s) 1.99999 -10.38783 32 C 3 s Val( 2s) 1.06292 -0.36669 33 C 3 s Ryd( 3s) 0.00067 1.33691 34 C 3 s Ryd( 4s) 0.00004 4.08139 35 C 3 px Val( 2p) 1.24921 -0.28642 36 C 3 px Ryd( 3p) 0.00510 0.68317 37 C 3 py Val( 2p) 1.06087 -0.26860 38 C 3 py Ryd( 3p) 0.00135 0.44891 39 C 3 pz Val( 2p) 1.14981 -0.26716 40 C 3 pz Ryd( 3p) 0.00360 0.54246 41 C 3 dxy Ryd( 3d) 0.00068 1.78205 42 C 3 dxz Ryd( 3d) 0.00111 1.95680 43 C 3 dyz Ryd( 3d) 0.00070 1.76945 44 C 3 dx2y2 Ryd( 3d) 0.00087 1.96133 45 C 3 dz2 Ryd( 3d) 0.00093 2.01567 46 C 4 s Cor( 1s) 1.99999 -10.37850 47 C 4 s Val( 2s) 1.07204 -0.36340 48 C 4 s Ryd( 3s) 0.00064 1.37744 49 C 4 s Ryd( 4s) 0.00003 4.02507 50 C 4 px Val( 2p) 1.23983 -0.26224 51 C 4 px Ryd( 3p) 0.00291 0.63468 52 C 4 py Val( 2p) 0.92593 -0.23494 53 C 4 py Ryd( 3p) 0.00159 0.48079 54 C 4 pz Val( 2p) 1.17789 -0.24947 55 C 4 pz Ryd( 3p) 0.00279 0.55779 56 C 4 dxy Ryd( 3d) 0.00050 1.78713 57 C 4 dxz Ryd( 3d) 0.00091 1.94028 58 C 4 dyz Ryd( 3d) 0.00044 1.82331 59 C 4 dx2y2 Ryd( 3d) 0.00122 1.98102 60 C 4 dz2 Ryd( 3d) 0.00112 1.97366 61 C 5 s Cor( 1s) 1.99999 -10.35306 62 C 5 s Val( 2s) 1.04561 -0.33390 63 C 5 s Ryd( 3s) 0.00061 1.31307 64 C 5 s Ryd( 4s) 0.00004 4.12542 65 C 5 px Val( 2p) 1.19509 -0.23922 66 C 5 px Ryd( 3p) 0.00248 0.56128 67 C 5 py Val( 2p) 1.23009 -0.24958 68 C 5 py Ryd( 3p) 0.00378 0.66452 69 C 5 pz Val( 2p) 1.01127 -0.21050 70 C 5 pz Ryd( 3p) 0.00192 0.47725 71 C 5 dxy Ryd( 3d) 0.00050 1.78609 72 C 5 dxz Ryd( 3d) 0.00061 1.92873 73 C 5 dyz Ryd( 3d) 0.00048 1.86544 74 C 5 dx2y2 Ryd( 3d) 0.00154 2.03454 75 C 5 dz2 Ryd( 3d) 0.00094 2.00344 76 C 6 s Cor( 1s) 1.99999 -10.37850 77 C 6 s Val( 2s) 1.07204 -0.36340 78 C 6 s Ryd( 3s) 0.00064 1.37744 79 C 6 s Ryd( 4s) 0.00003 4.02507 80 C 6 px Val( 2p) 1.23983 -0.26224 81 C 6 px Ryd( 3p) 0.00291 0.63468 82 C 6 py Val( 2p) 0.92593 -0.23494 83 C 6 py Ryd( 3p) 0.00159 0.48079 84 C 6 pz Val( 2p) 1.17789 -0.24947 85 C 6 pz Ryd( 3p) 0.00279 0.55779 86 C 6 dxy Ryd( 3d) 0.00050 1.78713 87 C 6 dxz Ryd( 3d) 0.00091 1.94028 88 C 6 dyz Ryd( 3d) 0.00044 1.82331 89 C 6 dx2y2 Ryd( 3d) 0.00122 1.98102 90 C 6 dz2 Ryd( 3d) 0.00112 1.97366 91 H 7 s Val( 1s) 0.70429 -0.02830 92 H 7 s Ryd( 2s) 0.00077 0.48428 93 H 8 s Val( 1s) 0.74082 -0.05391 94 H 8 s Ryd( 2s) 0.00134 0.50254 95 H 9 s Val( 1s) 0.74008 -0.04370 96 H 9 s Ryd( 2s) 0.00133 0.52239 97 H 10 s Val( 1s) 0.70466 -0.02846 98 H 10 s Ryd( 2s) 0.00083 0.50929 99 H 11 s Val( 1s) 0.74082 -0.05391 100 H 11 s Ryd( 2s) 0.00134 0.50254 101 H 12 s Val( 1s) 0.70429 -0.02830 102 H 12 s Ryd( 2s) 0.00077 0.48428 103 H 13 s Val( 1s) 0.70220 -0.06355 104 H 13 s Ryd( 2s) 0.00121 0.49971 105 H 14 s Val( 1s) 0.70758 -0.05233 106 H 14 s Ryd( 2s) 0.00086 0.48431 107 C 15 s Cor( 1s) 1.99999 -10.38416 108 C 15 s Val( 2s) 1.12023 -0.39450 109 C 15 s Ryd( 3s) 0.00040 1.11822 110 C 15 s Ryd( 4s) 0.00002 4.03582 111 C 15 px Val( 2p) 1.10251 -0.26370 112 C 15 px Ryd( 3p) 0.00187 0.37052 113 C 15 py Val( 2p) 1.22874 -0.30217 114 C 15 py Ryd( 3p) 0.00062 0.42359 115 C 15 pz Val( 2p) 1.30046 -0.29392 116 C 15 pz Ryd( 3p) 0.00426 0.52293 117 C 15 dxy Ryd( 3d) 0.00046 1.74006 118 C 15 dxz Ryd( 3d) 0.00099 1.97037 119 C 15 dyz Ryd( 3d) 0.00040 1.69375 120 C 15 dx2y2 Ryd( 3d) 0.00105 1.97855 121 C 15 dz2 Ryd( 3d) 0.00140 1.91883 122 H 16 s Val( 1s) 0.66448 -0.09096 123 H 16 s Ryd( 2s) 0.00035 0.49737 124 H 17 s Val( 1s) 0.70749 -0.06608 125 H 17 s Ryd( 2s) 0.00059 0.49758 126 H 18 s Val( 1s) 0.70749 -0.06608 127 H 18 s Ryd( 2s) 0.00059 0.49758 128 H 19 s Val( 1s) 0.70220 -0.06355 129 H 19 s Ryd( 2s) 0.00121 0.49971 130 H 20 s Val( 1s) 0.70758 -0.05233 131 H 20 s Ryd( 2s) 0.00086 0.48431 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.53786 1.99999 4.52281 0.01505 6.53786 C 2 0.43580 2.00000 3.55295 0.01125 5.56420 C 3 -0.53786 1.99999 4.52281 0.01505 6.53786 C 4 -0.42784 1.99999 4.41570 0.01215 6.42784 C 5 -0.49497 1.99999 4.48205 0.01292 6.49497 C 6 -0.42784 1.99999 4.41570 0.01215 6.42784 H 7 0.29494 0.00000 0.70429 0.00077 0.70506 H 8 0.25784 0.00000 0.74082 0.00134 0.74216 H 9 0.25859 0.00000 0.74008 0.00133 0.74141 H 10 0.29451 0.00000 0.70466 0.00083 0.70549 H 11 0.25784 0.00000 0.74082 0.00134 0.74216 H 12 0.29494 0.00000 0.70429 0.00077 0.70506 H 13 0.29660 0.00000 0.70220 0.00121 0.70340 H 14 0.29156 0.00000 0.70758 0.00086 0.70844 C 15 -0.76342 1.99999 4.75195 0.01148 6.76342 H 16 0.33516 0.00000 0.66448 0.00035 0.66484 H 17 0.29192 0.00000 0.70749 0.00059 0.70808 H 18 0.29192 0.00000 0.70749 0.00059 0.70808 H 19 0.29660 0.00000 0.70220 0.00121 0.70340 H 20 0.29156 0.00000 0.70758 0.00086 0.70844 ==================================================================== * Total * 1.00000 13.99996 39.89794 0.10210 54.00000 Natural Population --------------------------------------------------------- Core 13.99996 ( 99.9997% of 14) Valence 39.89794 ( 99.7449% of 40) Natural Minimal Basis 53.89790 ( 99.8109% of 54) Natural Rydberg Basis 0.10210 ( 0.1891% of 54) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.06)2p( 3.46)3p( 0.01) C 2 [core]2s( 0.96)2p( 2.59)3p( 0.01) C 3 [core]2s( 1.06)2p( 3.46)3p( 0.01) C 4 [core]2s( 1.07)2p( 3.34)3p( 0.01) C 5 [core]2s( 1.05)2p( 3.44)3p( 0.01) C 6 [core]2s( 1.07)2p( 3.34)3p( 0.01) H 7 1s( 0.70) H 8 1s( 0.74) H 9 1s( 0.74) H 10 1s( 0.70) H 11 1s( 0.74) H 12 1s( 0.70) H 13 1s( 0.70) H 14 1s( 0.71) C 15 [core]2s( 1.12)2p( 3.63)3p( 0.01) H 16 1s( 0.66) H 17 1s( 0.71) H 18 1s( 0.71) H 19 1s( 0.70) H 20 1s( 0.71) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 51.51675 2.48325 7 18 0 2 2 3 2 2 1.87 53.24484 0.75516 7 20 0 0 0 1 3 2 1.40 53.24484 0.75516 7 20 0 0 0 1 4 2 1.87 53.24484 0.75516 7 20 0 0 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99996 (100.000% of 14) Valence Lewis 39.24488 ( 98.112% of 40) ================== ============================= Total Lewis 53.24484 ( 98.602% of 54) ----------------------------------------------------- Valence non-Lewis 0.69699 ( 1.291% of 54) Rydberg non-Lewis 0.05817 ( 0.108% of 54) ================== ============================= Total non-Lewis 0.75516 ( 1.398% of 54) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 1) C 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.98281) BD ( 1) C 1- C 2 ( 48.52%) 0.6965* C 1 s( 27.72%)p 2.60( 72.20%)d 0.00( 0.08%) 0.0000 0.5263 -0.0128 -0.0035 0.3922 0.0105 -0.2497 -0.0272 -0.7106 -0.0093 -0.0042 -0.0210 0.0087 0.0034 0.0173 ( 51.48%) 0.7175* C 2 s( 33.37%)p 2.00( 66.58%)d 0.00( 0.06%) 0.0000 0.5776 0.0029 0.0006 -0.3952 0.0072 0.0974 -0.0189 0.7069 0.0017 -0.0062 -0.0158 0.0075 0.0041 0.0149 9. (1.87416) BD ( 1) C 1- C 6 ( 53.44%) 0.7310* C 1 s( 23.04%)p 3.34( 76.90%)d 0.00( 0.06%) 0.0000 0.4800 0.0014 -0.0009 -0.0067 -0.0024 0.8754 -0.0007 0.0435 0.0262 0.0054 -0.0042 -0.0111 -0.0168 -0.0099 ( 46.56%) 0.6824* C 6 s( 22.44%)p 3.45( 77.50%)d 0.00( 0.06%) 0.0000 0.4737 -0.0014 -0.0011 0.0030 -0.0038 -0.8796 -0.0054 -0.0182 0.0299 -0.0011 -0.0005 0.0041 -0.0222 -0.0115 10. (1.95979) BD ( 1) C 1- H 19 ( 64.57%) 0.8036* C 1 s( 23.71%)p 3.21( 76.21%)d 0.00( 0.08%) 0.0000 0.4869 0.0062 0.0019 -0.8281 0.0120 -0.2739 -0.0132 -0.0005 0.0309 0.0131 0.0057 0.0050 0.0200 -0.0139 ( 35.43%) 0.5952* H 19 s(100.00%) 1.0000 0.0027 11. (1.97735) BD ( 1) C 1- H 20 ( 64.52%) 0.8032* C 1 s( 25.44%)p 2.93( 74.48%)d 0.00( 0.08%) 0.0000 0.5044 0.0015 0.0016 0.3976 -0.0307 -0.3082 -0.0028 0.7005 0.0008 -0.0109 0.0200 -0.0116 0.0038 0.0111 ( 35.48%) 0.5957* H 20 s(100.00%) 1.0000 0.0018 12. (1.98281) BD ( 1) C 2- C 3 ( 51.48%) 0.7175* C 2 s( 33.37%)p 2.00( 66.58%)d 0.00( 0.06%) 0.0000 0.5776 0.0029 0.0006 -0.3952 0.0072 0.0974 -0.0189 -0.7069 -0.0017 -0.0062 0.0158 -0.0075 0.0041 0.0149 ( 48.52%) 0.6965* C 3 s( 27.72%)p 2.60( 72.20%)d 0.00( 0.08%) 0.0000 0.5263 -0.0128 -0.0035 0.3922 0.0105 -0.2497 -0.0272 0.7106 0.0093 -0.0042 0.0210 -0.0087 0.0034 0.0173 13. (1.98728) BD ( 1) C 2- C 15 ( 51.58%) 0.7182* C 2 s( 33.14%)p 2.02( 66.81%)d 0.00( 0.05%) 0.0000 0.5756 -0.0072 -0.0013 0.7870 0.0001 -0.2205 -0.0022 0.0000 0.0000 -0.0093 0.0000 0.0000 0.0182 -0.0107 ( 48.42%) 0.6959* C 15 s( 28.63%)p 2.49( 71.29%)d 0.00( 0.08%) 0.0000 0.5348 -0.0158 0.0011 -0.7889 -0.0165 0.3003 0.0092 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0196 -0.0160 14. (1.87416) BD ( 1) C 3- C 4 ( 53.44%) 0.7310* C 3 s( 23.04%)p 3.34( 76.90%)d 0.00( 0.06%) 0.0000 0.4800 0.0014 -0.0009 -0.0067 -0.0024 0.8754 -0.0007 -0.0435 -0.0262 0.0054 0.0042 0.0111 -0.0168 -0.0099 ( 46.56%) 0.6824* C 4 s( 22.44%)p 3.45( 77.50%)d 0.00( 0.06%) 0.0000 0.4737 -0.0014 -0.0011 0.0030 -0.0038 -0.8796 -0.0054 0.0182 -0.0299 -0.0011 0.0005 -0.0041 -0.0222 -0.0115 15. (1.95979) BD ( 1) C 3- H 13 ( 64.57%) 0.8036* C 3 s( 23.71%)p 3.21( 76.21%)d 0.00( 0.08%) 0.0000 0.4869 0.0062 0.0019 -0.8281 0.0120 -0.2739 -0.0132 0.0005 -0.0309 0.0131 -0.0057 -0.0050 0.0200 -0.0139 ( 35.43%) 0.5952* H 13 s(100.00%) 1.0000 0.0027 16. (1.97735) BD ( 1) C 3- H 14 ( 64.52%) 0.8032* C 3 s( 25.44%)p 2.93( 74.48%)d 0.00( 0.08%) 0.0000 0.5044 0.0015 0.0016 0.3976 -0.0307 -0.3082 -0.0028 -0.7005 -0.0008 -0.0109 -0.0200 0.0116 0.0038 0.0111 ( 35.48%) 0.5957* H 14 s(100.00%) 1.0000 0.0018 17. (1.98493) BD ( 1) C 4- C 5 ( 50.62%) 0.7115* C 4 s( 28.84%)p 2.47( 71.10%)d 0.00( 0.05%) 0.0000 0.5370 -0.0074 -0.0032 -0.3689 -0.0129 0.3021 0.0262 0.6948 -0.0055 -0.0041 -0.0149 0.0090 0.0017 0.0146 ( 49.38%) 0.7027* C 5 s( 26.63%)p 2.75( 73.31%)d 0.00( 0.06%) 0.0000 0.5159 -0.0081 0.0023 0.3685 -0.0030 -0.3122 0.0157 -0.7065 -0.0218 -0.0094 -0.0155 0.0131 0.0006 0.0097 18. (1.98555) BD ( 1) C 4- H 11 ( 63.08%) 0.7942* C 4 s( 24.50%)p 3.08( 75.41%)d 0.00( 0.09%) 0.0000 0.4949 0.0074 0.0022 0.8230 -0.0089 0.2684 0.0146 -0.0627 -0.0226 0.0136 -0.0026 -0.0005 0.0222 -0.0150 ( 36.92%) 0.6076* H 11 s(100.00%) 1.0000 0.0026 19. (1.96859) BD ( 1) C 4- H 12 ( 64.51%) 0.8032* C 4 s( 24.12%)p 3.14( 75.80%)d 0.00( 0.08%) 0.0000 0.4911 -0.0007 0.0014 -0.4299 0.0186 0.2476 0.0073 -0.7151 0.0072 -0.0052 0.0209 -0.0084 0.0051 0.0160 ( 35.49%) 0.5957* H 12 s(100.00%) 1.0000 0.0017 20. (1.98493) BD ( 1) C 5- C 6 ( 49.38%) 0.7027* C 5 s( 26.63%)p 2.75( 73.31%)d 0.00( 0.06%) 0.0000 0.5159 -0.0081 0.0023 0.3685 -0.0030 -0.3122 0.0157 0.7065 0.0218 -0.0094 0.0155 -0.0131 0.0006 0.0097 ( 50.62%) 0.7115* C 6 s( 28.84%)p 2.47( 71.10%)d 0.00( 0.05%) 0.0000 0.5370 -0.0074 -0.0032 -0.3689 -0.0129 0.3021 0.0262 -0.6948 0.0055 -0.0041 0.0149 -0.0090 0.0017 0.0146 21. (1.98098) BD ( 1) C 5- H 9 ( 63.06%) 0.7941* C 5 s( 23.40%)p 3.27( 76.52%)d 0.00( 0.09%) 0.0000 0.4836 0.0096 -0.0020 -0.8502 0.0011 -0.2041 0.0264 0.0000 0.0000 0.0137 0.0000 0.0000 0.0214 -0.0144 ( 36.94%) 0.6078* H 9 s(100.00%) 1.0000 0.0025 22. (1.95807) BD ( 1) C 5- H 10 ( 64.31%) 0.8019* C 5 s( 23.31%)p 3.29( 76.61%)d 0.00( 0.08%) 0.0000 0.4828 0.0032 -0.0018 0.0645 -0.0186 0.8726 -0.0133 0.0000 0.0000 0.0064 0.0000 0.0000 -0.0241 -0.0134 ( 35.69%) 0.5974* H 10 s(100.00%) 1.0000 0.0014 23. (1.96859) BD ( 1) C 6- H 7 ( 64.51%) 0.8032* C 6 s( 24.12%)p 3.14( 75.80%)d 0.00( 0.08%) 0.0000 0.4911 -0.0007 0.0014 -0.4299 0.0186 0.2476 0.0073 0.7151 -0.0072 -0.0052 -0.0209 0.0084 0.0051 0.0160 ( 35.49%) 0.5957* H 7 s(100.00%) 1.0000 0.0017 24. (1.98555) BD ( 1) C 6- H 8 ( 63.08%) 0.7942* C 6 s( 24.50%)p 3.08( 75.41%)d 0.00( 0.09%) 0.0000 0.4949 0.0074 0.0022 0.8230 -0.0089 0.2684 0.0146 0.0627 0.0226 0.0136 0.0026 0.0005 0.0222 -0.0150 ( 36.92%) 0.6076* H 8 s(100.00%) 1.0000 0.0026 25. (1.90393) BD ( 1) C 15- H 16 ( 65.23%) 0.8076* C 15 s( 21.17%)p 3.72( 78.73%)d 0.00( 0.09%) 0.0000 0.4601 0.0084 -0.0002 -0.0266 0.0216 -0.8866 0.0023 0.0000 0.0000 0.0132 0.0000 0.0000 -0.0220 -0.0166 ( 34.77%) 0.5897* H 16 s(100.00%) 1.0000 -0.0001 26. (1.97414) BD ( 1) C 15- H 17 ( 64.36%) 0.8022* C 15 s( 25.10%)p 2.98( 74.83%)d 0.00( 0.08%) 0.0000 0.5010 0.0024 -0.0004 0.4328 0.0181 0.2471 -0.0053 -0.7066 0.0175 0.0024 -0.0179 -0.0123 0.0014 0.0175 ( 35.64%) 0.5970* H 17 s(100.00%) 1.0000 0.0010 27. (1.97414) BD ( 1) C 15- H 18 ( 64.36%) 0.8022* C 15 s( 25.10%)p 2.98( 74.83%)d 0.00( 0.08%) 0.0000 0.5010 0.0024 -0.0004 0.4328 0.0181 0.2471 -0.0053 0.7066 -0.0175 0.0024 0.0179 0.0123 0.0014 0.0175 ( 35.64%) 0.5970* H 18 s(100.00%) 1.0000 0.0010 ---------------- non-Lewis ---------------------------------------------------- 28. (0.46209) LV ( 1) C 2 s( 0.02%)p99.99( 99.97%)d 0.27( 0.01%) 0.0000 0.0151 -0.0017 -0.0005 0.2595 0.0181 0.9653 0.0138 0.0000 0.0000 -0.0028 0.0000 0.0000 -0.0062 -0.0041 29. (0.02008) BD*( 1) C 1- C 2 ( 51.48%) 0.7175* C 1 s( 27.72%)p 2.60( 72.20%)d 0.00( 0.08%) 0.0000 -0.5263 0.0128 0.0035 -0.3922 -0.0105 0.2497 0.0272 0.7106 0.0093 0.0042 0.0210 -0.0087 -0.0034 -0.0173 ( 48.52%) -0.6965* C 2 s( 33.37%)p 2.00( 66.58%)d 0.00( 0.06%) 0.0000 -0.5776 -0.0029 -0.0006 0.3952 -0.0072 -0.0974 0.0189 -0.7069 -0.0017 0.0062 0.0158 -0.0075 -0.0041 -0.0149 30. (0.01666) BD*( 1) C 1- C 6 ( 46.56%) 0.6824* C 1 s( 23.04%)p 3.34( 76.90%)d 0.00( 0.06%) 0.0000 -0.4800 -0.0014 0.0009 0.0067 0.0024 -0.8754 0.0007 -0.0435 -0.0262 -0.0054 0.0042 0.0111 0.0168 0.0099 ( 53.44%) -0.7310* C 6 s( 22.44%)p 3.45( 77.50%)d 0.00( 0.06%) 0.0000 -0.4737 0.0014 0.0011 -0.0030 0.0038 0.8796 0.0054 0.0182 -0.0299 0.0011 0.0005 -0.0041 0.0222 0.0115 31. (0.01225) BD*( 1) C 1- H 19 ( 35.43%) 0.5952* C 1 s( 23.71%)p 3.21( 76.21%)d 0.00( 0.08%) 0.0000 -0.4869 -0.0062 -0.0019 0.8281 -0.0120 0.2739 0.0132 0.0005 -0.0309 -0.0131 -0.0057 -0.0050 -0.0200 0.0139 ( 64.57%) -0.8036* H 19 s(100.00%) -1.0000 -0.0027 32. (0.00931) BD*( 1) C 1- H 20 ( 35.48%) 0.5957* C 1 s( 25.44%)p 2.93( 74.48%)d 0.00( 0.08%) 0.0000 -0.5044 -0.0015 -0.0016 -0.3976 0.0307 0.3082 0.0028 -0.7005 -0.0008 0.0109 -0.0200 0.0116 -0.0038 -0.0111 ( 64.52%) -0.8032* H 20 s(100.00%) -1.0000 -0.0018 33. (0.02008) BD*( 1) C 2- C 3 ( 48.52%) 0.6965* C 2 s( 33.37%)p 2.00( 66.58%)d 0.00( 0.06%) 0.0000 0.5776 0.0029 0.0006 -0.3952 0.0072 0.0974 -0.0189 -0.7069 -0.0017 -0.0062 0.0158 -0.0075 0.0041 0.0149 ( 51.48%) -0.7175* C 3 s( 27.72%)p 2.60( 72.20%)d 0.00( 0.08%) 0.0000 0.5263 -0.0128 -0.0035 0.3922 0.0105 -0.2497 -0.0272 0.7106 0.0093 -0.0042 0.0210 -0.0087 0.0034 0.0173 34. (0.01553) BD*( 1) C 2- C 15 ( 48.42%) 0.6959* C 2 s( 33.14%)p 2.02( 66.81%)d 0.00( 0.05%) 0.0000 0.5756 -0.0072 -0.0013 0.7870 0.0001 -0.2205 -0.0022 0.0000 0.0000 -0.0093 0.0000 0.0000 0.0182 -0.0107 ( 51.58%) -0.7182* C 15 s( 28.63%)p 2.49( 71.29%)d 0.00( 0.08%) 0.0000 0.5348 -0.0158 0.0011 -0.7889 -0.0165 0.3003 0.0092 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0196 -0.0160 35. (0.01666) BD*( 1) C 3- C 4 ( 46.56%) 0.6824* C 3 s( 23.04%)p 3.34( 76.90%)d 0.00( 0.06%) 0.0000 -0.4800 -0.0014 0.0009 0.0067 0.0024 -0.8754 0.0007 0.0435 0.0262 -0.0054 -0.0042 -0.0111 0.0168 0.0099 ( 53.44%) -0.7310* C 4 s( 22.44%)p 3.45( 77.50%)d 0.00( 0.06%) 0.0000 -0.4737 0.0014 0.0011 -0.0030 0.0038 0.8796 0.0054 -0.0182 0.0299 0.0011 -0.0005 0.0041 0.0222 0.0115 36. (0.01225) BD*( 1) C 3- H 13 ( 35.43%) 0.5952* C 3 s( 23.71%)p 3.21( 76.21%)d 0.00( 0.08%) 0.0000 -0.4869 -0.0062 -0.0019 0.8281 -0.0120 0.2739 0.0132 -0.0005 0.0309 -0.0131 0.0057 0.0050 -0.0200 0.0139 ( 64.57%) -0.8036* H 13 s(100.00%) -1.0000 -0.0027 37. (0.00931) BD*( 1) C 3- H 14 ( 35.48%) 0.5957* C 3 s( 25.44%)p 2.93( 74.48%)d 0.00( 0.08%) 0.0000 -0.5044 -0.0015 -0.0016 -0.3976 0.0307 0.3082 0.0028 0.7005 0.0008 0.0109 0.0200 -0.0116 -0.0038 -0.0111 ( 64.52%) -0.8032* H 14 s(100.00%) -1.0000 -0.0018 38. (0.01154) BD*( 1) C 4- C 5 ( 49.38%) 0.7027* C 4 s( 28.84%)p 2.47( 71.10%)d 0.00( 0.05%) 0.0000 0.5370 -0.0074 -0.0032 -0.3689 -0.0129 0.3021 0.0262 0.6948 -0.0055 -0.0041 -0.0149 0.0090 0.0017 0.0146 ( 50.62%) -0.7115* C 5 s( 26.63%)p 2.75( 73.31%)d 0.00( 0.06%) 0.0000 0.5159 -0.0081 0.0023 0.3685 -0.0030 -0.3122 0.0157 -0.7065 -0.0218 -0.0094 -0.0155 0.0131 0.0006 0.0097 39. (0.01227) BD*( 1) C 4- H 11 ( 36.92%) 0.6076* C 4 s( 24.50%)p 3.08( 75.41%)d 0.00( 0.09%) 0.0000 -0.4949 -0.0074 -0.0022 -0.8230 0.0089 -0.2684 -0.0146 0.0627 0.0226 -0.0136 0.0026 0.0005 -0.0222 0.0150 ( 63.08%) -0.7942* H 11 s(100.00%) -1.0000 -0.0026 40. (0.00874) BD*( 1) C 4- H 12 ( 35.49%) 0.5957* C 4 s( 24.12%)p 3.14( 75.80%)d 0.00( 0.08%) 0.0000 -0.4911 0.0007 -0.0014 0.4299 -0.0186 -0.2476 -0.0073 0.7151 -0.0072 0.0052 -0.0209 0.0084 -0.0051 -0.0160 ( 64.51%) -0.8032* H 12 s(100.00%) -1.0000 -0.0017 41. (0.01154) BD*( 1) C 5- C 6 ( 50.62%) 0.7115* C 5 s( 26.63%)p 2.75( 73.31%)d 0.00( 0.06%) 0.0000 -0.5159 0.0081 -0.0023 -0.3685 0.0030 0.3122 -0.0157 -0.7065 -0.0218 0.0094 -0.0155 0.0131 -0.0006 -0.0097 ( 49.38%) -0.7027* C 6 s( 28.84%)p 2.47( 71.10%)d 0.00( 0.05%) 0.0000 -0.5370 0.0074 0.0032 0.3689 0.0129 -0.3021 -0.0262 0.6948 -0.0055 0.0041 -0.0149 0.0090 -0.0017 -0.0146 42. (0.01301) BD*( 1) C 5- H 9 ( 36.94%) 0.6078* C 5 s( 23.40%)p 3.27( 76.52%)d 0.00( 0.09%) 0.0000 -0.4836 -0.0096 0.0020 0.8502 -0.0011 0.2041 -0.0264 0.0000 0.0000 -0.0137 0.0000 0.0000 -0.0214 0.0144 ( 63.06%) -0.7941* H 9 s(100.00%) -1.0000 -0.0025 43. (0.00899) BD*( 1) C 5- H 10 ( 35.69%) 0.5974* C 5 s( 23.31%)p 3.29( 76.61%)d 0.00( 0.08%) 0.0000 -0.4828 -0.0032 0.0018 -0.0645 0.0186 -0.8726 0.0133 0.0000 0.0000 -0.0064 0.0000 0.0000 0.0241 0.0134 ( 64.31%) -0.8019* H 10 s(100.00%) -1.0000 -0.0014 44. (0.00874) BD*( 1) C 6- H 7 ( 35.49%) 0.5957* C 6 s( 24.12%)p 3.14( 75.80%)d 0.00( 0.08%) 0.0000 -0.4911 0.0007 -0.0014 0.4299 -0.0186 -0.2476 -0.0073 -0.7151 0.0072 0.0052 0.0209 -0.0084 -0.0051 -0.0160 ( 64.51%) -0.8032* H 7 s(100.00%) -1.0000 -0.0017 45. (0.01227) BD*( 1) C 6- H 8 ( 36.92%) 0.6076* C 6 s( 24.50%)p 3.08( 75.41%)d 0.00( 0.09%) 0.0000 -0.4949 -0.0074 -0.0022 -0.8230 0.0089 -0.2684 -0.0146 -0.0627 -0.0226 -0.0136 -0.0026 -0.0005 -0.0222 0.0150 ( 63.08%) -0.7942* H 8 s(100.00%) -1.0000 -0.0026 46. (0.00371) BD*( 1) C 15- H 16 ( 34.77%) 0.5897* C 15 s( 21.17%)p 3.72( 78.73%)d 0.00( 0.09%) 0.0000 -0.4601 -0.0084 0.0002 0.0266 -0.0216 0.8866 -0.0023 0.0000 0.0000 -0.0132 0.0000 0.0000 0.0220 0.0166 ( 65.23%) -0.8076* H 16 s(100.00%) -1.0000 0.0001 47. (0.00597) BD*( 1) C 15- H 17 ( 35.64%) 0.5970* C 15 s( 25.10%)p 2.98( 74.83%)d 0.00( 0.08%) 0.0000 -0.5010 -0.0024 0.0004 -0.4328 -0.0181 -0.2471 0.0053 0.7066 -0.0175 -0.0024 0.0179 0.0123 -0.0014 -0.0175 ( 64.36%) -0.8022* H 17 s(100.00%) -1.0000 -0.0010 48. (0.00597) BD*( 1) C 15- H 18 ( 35.64%) 0.5970* C 15 s( 25.10%)p 2.98( 74.83%)d 0.00( 0.08%) 0.0000 -0.5010 -0.0024 0.0004 -0.4328 -0.0181 -0.2471 0.0053 -0.7066 0.0175 -0.0024 -0.0179 -0.0123 -0.0014 -0.0175 ( 64.36%) -0.8022* H 18 s(100.00%) -1.0000 -0.0010 49. (0.00561) RY ( 1) C 1 s( 0.21%)p99.99( 94.97%)d22.41( 4.81%) 0.0000 -0.0118 0.0447 -0.0032 0.0347 0.8128 -0.0074 -0.2261 0.0268 0.4857 0.0890 -0.0979 0.0768 0.0751 -0.1381 50. (0.00074) RY ( 2) C 1 s( 22.07%)p 1.81( 39.88%)d 1.72( 38.06%) 0.0000 0.0090 0.4675 -0.0449 -0.0014 0.2675 0.0039 -0.1556 0.0011 -0.5504 0.3110 0.0948 -0.5145 0.0742 -0.0678 51. (0.00047) RY ( 3) C 1 s( 58.99%)p 0.60( 35.58%)d 0.09( 5.43%) 0.0000 -0.0040 0.7638 -0.0806 0.0165 -0.2563 -0.0127 0.2796 -0.0190 0.4595 0.1802 -0.0852 0.0665 -0.0418 0.0914 52. (0.00023) RY ( 4) C 1 s( 11.43%)p 2.52( 28.77%)d 5.23( 59.80%) 0.0000 -0.0090 0.2966 -0.1621 -0.0162 -0.0806 0.0022 -0.5284 0.0094 -0.0404 -0.6800 -0.2986 -0.0488 -0.2089 -0.0204 53. (0.00018) RY ( 5) C 1 s( 1.19%)p23.89( 28.54%)d58.83( 70.27%) 0.0000 0.0047 -0.0694 0.0843 0.0057 0.0563 -0.0128 0.4887 -0.0211 0.2068 -0.4456 0.0127 -0.6133 0.1441 -0.3272 54. (0.00005) RY ( 6) C 1 s( 4.42%)p 0.16( 0.71%)d21.44( 94.87%) 55. (0.00003) RY ( 7) C 1 s( 10.46%)p 4.31( 45.05%)d 4.25( 44.48%) 56. (0.00002) RY ( 8) C 1 s( 6.85%)p 1.64( 11.24%)d11.95( 81.91%) 57. (0.00001) RY ( 9) C 1 s( 10.47%)p 0.75( 7.83%)d 7.80( 81.70%) 58. (0.00000) RY (10) C 1 s( 73.98%)p 0.10( 7.64%)d 0.25( 18.38%) 59. (0.00257) RY ( 1) C 2 s( 0.41%)p99.99( 93.85%)d14.07( 5.74%) 0.0000 0.0137 0.0621 0.0060 -0.0095 -0.9430 0.0170 0.2210 0.0000 0.0000 0.0151 0.0000 0.0000 0.1284 -0.2018 60. (0.00241) RY ( 2) C 2 s( 0.00%)p 1.00( 92.41%)d 0.08( 7.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 0.9613 0.0000 0.2735 0.0322 0.0000 0.0000 61. (0.00103) RY ( 3) C 2 s( 69.84%)p 0.09( 6.62%)d 0.34( 23.55%) 0.0000 -0.0092 0.8355 0.0145 0.0142 -0.0083 0.0055 -0.2566 0.0000 0.0000 0.2739 0.0000 0.0000 0.3212 0.2393 62. (0.00069) RY ( 4) C 2 s( 19.12%)p 0.06( 1.17%)d 4.17( 79.71%) 0.0000 0.0000 0.4356 -0.0387 0.0072 -0.0694 -0.0047 -0.0824 0.0000 0.0000 -0.6732 0.0000 0.0000 -0.5838 -0.0553 63. (0.00059) RY ( 5) C 2 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0117 -0.0184 0.0000 -0.0529 0.9984 0.0000 0.0000 64. (0.00052) RY ( 6) C 2 s( 0.02%)p99.99( 25.43%)d99.99( 74.55%) 0.0000 0.0121 0.0081 0.0044 0.0118 -0.0910 -0.0073 0.4958 0.0000 0.0000 0.2108 0.0000 0.0000 -0.3676 0.7522 65. (0.00043) RY ( 7) C 2 s( 0.00%)p 1.00( 7.60%)d12.16( 92.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 -0.2748 0.0000 0.9601 0.0460 0.0000 0.0000 66. (0.00024) RY ( 8) C 2 s( 13.36%)p 5.18( 69.26%)d 1.30( 17.38%) 0.0000 0.0156 0.2949 -0.2155 -0.0204 0.3031 -0.0116 0.7747 0.0000 0.0000 -0.0618 0.0000 0.0000 0.1944 -0.3636 67. (0.00001) RY ( 9) C 2 s( 21.83%)p 0.08( 1.74%)d 3.50( 76.43%) 68. (0.00000) RY (10) C 2 s( 75.52%)p 0.03( 1.95%)d 0.30( 22.53%) 69. (0.00561) RY ( 1) C 3 s( 0.21%)p99.99( 94.97%)d22.41( 4.81%) 0.0000 -0.0118 0.0447 -0.0032 0.0347 0.8128 -0.0074 -0.2261 -0.0268 -0.4857 0.0890 0.0979 -0.0768 0.0751 -0.1381 70. (0.00074) RY ( 2) C 3 s( 22.07%)p 1.81( 39.88%)d 1.72( 38.06%) 0.0000 0.0090 0.4675 -0.0449 -0.0014 0.2675 0.0039 -0.1556 -0.0011 0.5504 0.3110 -0.0948 0.5145 0.0742 -0.0678 71. (0.00047) RY ( 3) C 3 s( 58.99%)p 0.60( 35.58%)d 0.09( 5.43%) 0.0000 -0.0040 0.7638 -0.0806 0.0165 -0.2563 -0.0127 0.2796 0.0190 -0.4595 0.1802 0.0852 -0.0665 -0.0418 0.0914 72. (0.00023) RY ( 4) C 3 s( 11.43%)p 2.52( 28.77%)d 5.23( 59.80%) 0.0000 -0.0090 0.2966 -0.1621 -0.0162 -0.0806 0.0022 -0.5284 -0.0094 0.0404 -0.6800 0.2986 0.0488 -0.2089 -0.0204 73. (0.00018) RY ( 5) C 3 s( 1.19%)p23.89( 28.54%)d58.83( 70.27%) 0.0000 0.0047 -0.0694 0.0843 0.0057 0.0563 -0.0128 0.4887 0.0211 -0.2068 -0.4456 -0.0127 0.6133 0.1441 -0.3272 74. (0.00005) RY ( 6) C 3 s( 4.42%)p 0.16( 0.71%)d21.44( 94.87%) 75. (0.00003) RY ( 7) C 3 s( 10.46%)p 4.31( 45.05%)d 4.25( 44.48%) 76. (0.00002) RY ( 8) C 3 s( 6.85%)p 1.64( 11.24%)d11.95( 81.91%) 77. (0.00001) RY ( 9) C 3 s( 10.47%)p 0.75( 7.83%)d 7.80( 81.70%) 78. (0.00000) RY (10) C 3 s( 73.98%)p 0.10( 7.64%)d 0.25( 18.38%) 79. (0.00327) RY ( 1) C 4 s( 5.38%)p15.84( 85.26%)d 1.74( 9.36%) 0.0000 -0.0157 0.2315 -0.0007 -0.0289 -0.7879 0.0090 0.0577 -0.0250 -0.4763 0.1171 -0.1516 0.0827 0.1069 -0.1965 80. (0.00122) RY ( 2) C 4 s( 1.74%)p41.04( 71.57%)d15.31( 26.69%) 0.0000 0.0200 0.1304 -0.0050 0.0037 -0.4024 -0.0151 -0.3090 0.0076 0.6767 0.2520 0.0438 -0.3538 0.2427 0.1319 81. (0.00065) RY ( 3) C 4 s( 3.50%)p23.13( 81.03%)d 4.41( 15.46%) 0.0000 0.0080 0.1870 0.0045 -0.0074 0.2270 0.0137 -0.7816 0.0116 -0.3842 -0.1654 -0.1424 -0.1530 0.2695 0.1048 82. (0.00038) RY ( 4) C 4 s( 77.06%)p 0.05( 4.00%)d 0.25( 18.95%) 0.0000 -0.0010 0.8692 -0.1230 0.0070 0.1225 -0.0029 0.1540 0.0053 0.0338 0.0070 0.0817 0.0878 -0.2439 0.3399 83. (0.00019) RY ( 5) C 4 s( 3.82%)p 0.57( 2.20%)d24.60( 93.98%) 0.0000 0.0018 0.1804 -0.0751 -0.0008 -0.0332 0.0110 0.1147 0.0043 0.0869 -0.6077 -0.0345 -0.5553 -0.1575 -0.4860 84. (0.00009) RY ( 6) C 4 s( 0.28%)p46.96( 13.32%)d99.99( 86.40%) 85. (0.00002) RY ( 7) C 4 s( 1.03%)p18.50( 19.07%)d77.49( 79.90%) 86. (0.00001) RY ( 8) C 4 s( 14.02%)p 0.95( 13.34%)d 5.18( 72.64%) 87. (0.00000) RY ( 9) C 4 s( 3.49%)p 2.65( 9.25%)d24.98( 87.26%) 88. (0.00000) RY (10) C 4 s( 89.77%)p 0.01( 1.15%)d 0.10( 9.08%) 89. (0.00363) RY ( 1) C 5 s( 4.12%)p21.48( 88.58%)d 1.77( 7.30%) 0.0000 -0.0079 0.2029 0.0046 0.0205 0.6335 0.0324 0.6950 0.0000 0.0000 0.0493 0.0000 0.0000 0.2619 -0.0442 90. (0.00144) RY ( 2) C 5 s( 0.10%)p99.99( 80.06%)d99.99( 19.84%) 0.0000 0.0199 0.0217 0.0108 0.0025 0.6524 -0.0139 -0.6122 0.0000 0.0000 -0.0529 0.0000 0.0000 -0.0328 -0.4411 91. (0.00098) RY ( 3) C 5 s( 0.00%)p 1.00( 93.40%)d 0.07( 6.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0238 0.9661 0.0000 -0.2565 0.0163 0.0000 0.0000 92. (0.00027) RY ( 4) C 5 s( 84.73%)p 0.01( 1.06%)d 0.17( 14.20%) 0.0000 0.0018 0.8797 0.2711 -0.0002 -0.0903 -0.0119 -0.0485 0.0000 0.0000 -0.2429 0.0000 0.0000 -0.2861 0.0346 93. (0.00018) RY ( 5) C 5 s( 0.00%)p 1.00( 0.71%)d99.99( 99.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 0.0843 0.0000 0.3754 0.9230 0.0000 0.0000 94. (0.00008) RY ( 6) C 5 s( 0.00%)p 1.00( 5.97%)d15.75( 94.03%) 95. (0.00002) RY ( 7) C 5 s( 9.24%)p 1.89( 17.43%)d 7.94( 73.33%) 96. (0.00001) RY ( 8) C 5 s( 22.11%)p 0.02( 0.41%)d 3.50( 77.48%) 97. (0.00000) RY ( 9) C 5 s( 10.54%)p 0.92( 9.73%)d 7.56( 79.73%) 98. (0.00000) RY (10) C 5 s( 69.20%)p 0.04( 2.89%)d 0.40( 27.91%) 99. (0.00327) RY ( 1) C 6 s( 5.38%)p15.84( 85.26%)d 1.74( 9.36%) 0.0000 -0.0157 0.2315 -0.0007 -0.0289 -0.7879 0.0090 0.0577 0.0250 0.4763 0.1171 0.1516 -0.0827 0.1069 -0.1965 100. (0.00122) RY ( 2) C 6 s( 1.74%)p41.04( 71.57%)d15.31( 26.69%) 0.0000 0.0200 0.1304 -0.0050 0.0037 -0.4024 -0.0151 -0.3090 -0.0076 -0.6767 0.2520 -0.0438 0.3538 0.2427 0.1319 101. (0.00065) RY ( 3) C 6 s( 3.50%)p23.13( 81.03%)d 4.41( 15.46%) 0.0000 0.0080 0.1870 0.0045 -0.0074 0.2270 0.0137 -0.7816 -0.0116 0.3842 -0.1654 0.1424 0.1530 0.2695 0.1048 102. (0.00038) RY ( 4) C 6 s( 77.06%)p 0.05( 4.00%)d 0.25( 18.95%) 0.0000 -0.0010 0.8692 -0.1230 0.0070 0.1225 -0.0029 0.1540 -0.0053 -0.0338 0.0070 -0.0817 -0.0878 -0.2439 0.3399 103. (0.00019) RY ( 5) C 6 s( 3.82%)p 0.57( 2.20%)d24.60( 93.98%) 0.0000 0.0018 0.1804 -0.0751 -0.0008 -0.0332 0.0110 0.1147 -0.0043 -0.0869 -0.6077 0.0345 0.5553 -0.1575 -0.4860 104. (0.00009) RY ( 6) C 6 s( 0.28%)p46.96( 13.32%)d99.99( 86.40%) 105. (0.00002) RY ( 7) C 6 s( 1.03%)p18.50( 19.07%)d77.49( 79.90%) 106. (0.00001) RY ( 8) C 6 s( 14.02%)p 0.95( 13.34%)d 5.18( 72.64%) 107. (0.00000) RY ( 9) C 6 s( 3.49%)p 2.65( 9.25%)d24.98( 87.26%) 108. (0.00000) RY (10) C 6 s( 89.77%)p 0.01( 1.15%)d 0.10( 9.08%) 109. (0.00077) RY ( 1) H 7 s(100.00%) -0.0017 1.0000 110. (0.00135) RY ( 1) H 8 s(100.00%) -0.0026 1.0000 111. (0.00133) RY ( 1) H 9 s(100.00%) -0.0025 1.0000 112. (0.00083) RY ( 1) H 10 s(100.00%) -0.0014 1.0000 113. (0.00135) RY ( 1) H 11 s(100.00%) -0.0026 1.0000 114. (0.00077) RY ( 1) H 12 s(100.00%) -0.0017 1.0000 115. (0.00121) RY ( 1) H 13 s(100.00%) -0.0027 1.0000 116. (0.00086) RY ( 1) H 14 s(100.00%) -0.0018 1.0000 117. (0.00378) RY ( 1) C 15 s( 0.00%)p 1.00( 95.47%)d 0.05( 4.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0291 0.9767 0.0000 -0.2115 0.0239 0.0000 0.0000 118. (0.00054) RY ( 2) C 15 s( 2.46%)p35.60( 87.66%)d 4.01( 9.88%) 0.0000 0.0033 0.1304 0.0872 -0.0079 -0.1610 -0.0072 -0.9223 0.0000 0.0000 0.1861 0.0000 0.0000 0.2520 0.0261 119. (0.00023) RY ( 3) C 15 s( 10.78%)p 7.82( 84.26%)d 0.46( 4.96%) 0.0000 -0.0174 0.3220 -0.0616 -0.0302 0.9161 0.0163 -0.0471 0.0000 0.0000 0.1608 0.0000 0.0000 0.1516 -0.0285 120. (0.00009) RY ( 4) C 15 s( 33.45%)p 0.03( 0.84%)d 1.96( 65.71%) 121. (0.00002) RY ( 5) C 15 s( 26.37%)p 0.73( 19.21%)d 2.06( 54.42%) 122. (0.00002) RY ( 6) C 15 s( 0.00%)p 1.00( 4.33%)d22.07( 95.67%) 123. (0.00001) RY ( 7) C 15 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 124. (0.00000) RY ( 8) C 15 s( 39.85%)p 0.06( 2.40%)d 1.45( 57.75%) 125. (0.00000) RY ( 9) C 15 s( 35.62%)p 0.14( 4.83%)d 1.67( 59.55%) 126. (0.00000) RY (10) C 15 s( 51.47%)p 0.02( 1.03%)d 0.92( 47.50%) 127. (0.00035) RY ( 1) H 16 s(100.00%) 0.0001 1.0000 128. (0.00059) RY ( 1) H 17 s(100.00%) -0.0010 1.0000 129. (0.00059) RY ( 1) H 18 s(100.00%) -0.0010 1.0000 130. (0.00121) RY ( 1) H 19 s(100.00%) -0.0027 1.0000 131. (0.00086) RY ( 1) H 20 s(100.00%) -0.0018 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 8. BD ( 1) C 1- C 2 148.7 334.7 146.8 327.6 4.2 29.9 165.7 5.8 9. BD ( 1) C 1- C 6 89.4 90.0 88.0 89.8 1.4 -- -- -- 10. BD ( 1) C 1- H 19 90.6 196.7 90.5 198.3 1.5 -- -- -- 12. BD ( 1) C 2- C 3 148.7 154.7 150.1 165.7 5.8 33.2 327.6 4.2 13. BD ( 1) C 2- C 15 90.0 342.3 90.0 344.0 1.7 90.0 160.1 2.2 14. BD ( 1) C 3- C 4 90.6 90.0 92.0 89.8 1.4 -- -- -- 15. BD ( 1) C 3- H 13 89.4 196.7 89.5 198.3 1.5 -- -- -- 17. BD ( 1) C 4- C 5 34.2 140.5 35.3 140.3 1.1 -- -- -- 19. BD ( 1) C 4- H 12 146.6 152.0 145.6 149.9 1.6 -- -- -- 20. BD ( 1) C 5- C 6 34.2 320.5 -- -- -- 144.7 140.3 1.1 23. BD ( 1) C 6- H 7 33.4 152.0 34.4 149.9 1.6 -- -- -- 26. BD ( 1) C 15- H 17 146.0 26.9 145.3 29.2 1.5 -- -- -- 27. BD ( 1) C 15- H 18 34.0 26.9 34.7 29.2 1.5 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 8. BD ( 1) C 1- C 2 31. BD*( 1) C 1- H 19 0.58 1.06 0.022 8. BD ( 1) C 1- C 2 32. BD*( 1) C 1- H 20 0.60 1.07 0.023 8. BD ( 1) C 1- C 2 33. BD*( 1) C 2- C 3 0.54 1.03 0.021 8. BD ( 1) C 1- C 2 34. BD*( 1) C 2- C 15 0.52 1.02 0.021 8. BD ( 1) C 1- C 2 37. BD*( 1) C 3- H 14 1.25 1.07 0.033 8. BD ( 1) C 1- C 2 44. BD*( 1) C 6- H 7 0.95 1.10 0.029 8. BD ( 1) C 1- C 2 47. BD*( 1) C 15- H 17 1.06 1.06 0.030 8. BD ( 1) C 1- C 2 69. RY ( 1) C 3 1.59 1.73 0.047 8. BD ( 1) C 1- C 2 99. RY ( 1) C 6 1.08 1.75 0.039 8. BD ( 1) C 1- C 2 117. RY ( 1) C 15 1.18 1.38 0.036 9. BD ( 1) C 1- C 6 28. LV ( 1) C 2 24.62 0.35 0.083 9. BD ( 1) C 1- C 6 29. BD*( 1) C 1- C 2 0.58 0.91 0.021 9. BD ( 1) C 1- C 6 34. BD*( 1) C 2- C 15 0.77 0.90 0.024 9. BD ( 1) C 1- C 6 43. BD*( 1) C 5- H 10 1.56 0.98 0.035 9. BD ( 1) C 1- C 6 89. RY ( 1) C 5 0.78 1.59 0.032 10. BD ( 1) C 1- H 19 28. LV ( 1) C 2 5.50 0.34 0.039 10. BD ( 1) C 1- H 19 34. BD*( 1) C 2- C 15 2.89 0.90 0.045 10. BD ( 1) C 1- H 19 45. BD*( 1) C 6- H 8 1.85 0.95 0.037 10. BD ( 1) C 1- H 19 60. RY ( 2) C 2 0.68 1.46 0.028 11. BD ( 1) C 1- H 20 28. LV ( 1) C 2 0.79 0.34 0.015 11. BD ( 1) C 1- H 20 33. BD*( 1) C 2- C 3 3.48 0.91 0.050 11. BD ( 1) C 1- H 20 41. BD*( 1) C 5- C 6 1.95 0.88 0.037 11. BD ( 1) C 1- H 20 59. RY ( 1) C 2 0.80 1.48 0.031 12. BD ( 1) C 2- C 3 29. BD*( 1) C 1- C 2 0.54 1.03 0.021 12. BD ( 1) C 2- C 3 32. BD*( 1) C 1- H 20 1.25 1.07 0.033 12. BD ( 1) C 2- C 3 34. BD*( 1) C 2- C 15 0.52 1.02 0.021 12. BD ( 1) C 2- C 3 36. BD*( 1) C 3- H 13 0.58 1.06 0.022 12. BD ( 1) C 2- C 3 37. BD*( 1) C 3- H 14 0.60 1.07 0.023 12. BD ( 1) C 2- C 3 40. BD*( 1) C 4- H 12 0.95 1.10 0.029 12. BD ( 1) C 2- C 3 48. BD*( 1) C 15- H 18 1.06 1.06 0.030 12. BD ( 1) C 2- C 3 49. RY ( 1) C 1 1.59 1.73 0.047 12. BD ( 1) C 2- C 3 79. RY ( 1) C 4 1.08 1.75 0.039 12. BD ( 1) C 2- C 3 117. RY ( 1) C 15 1.18 1.38 0.036 13. BD ( 1) C 2- C 15 31. BD*( 1) C 1- H 19 0.90 1.06 0.028 13. BD ( 1) C 2- C 15 36. BD*( 1) C 3- H 13 0.90 1.06 0.028 13. BD ( 1) C 2- C 15 49. RY ( 1) C 1 1.21 1.73 0.041 13. BD ( 1) C 2- C 15 69. RY ( 1) C 3 1.21 1.73 0.041 14. BD ( 1) C 3- C 4 28. LV ( 1) C 2 24.62 0.35 0.083 14. BD ( 1) C 3- C 4 33. BD*( 1) C 2- C 3 0.58 0.91 0.021 14. BD ( 1) C 3- C 4 34. BD*( 1) C 2- C 15 0.77 0.90 0.024 14. BD ( 1) C 3- C 4 43. BD*( 1) C 5- H 10 1.56 0.98 0.035 14. BD ( 1) C 3- C 4 89. RY ( 1) C 5 0.78 1.59 0.032 15. BD ( 1) C 3- H 13 28. LV ( 1) C 2 5.50 0.34 0.039 15. BD ( 1) C 3- H 13 34. BD*( 1) C 2- C 15 2.89 0.90 0.045 15. BD ( 1) C 3- H 13 39. BD*( 1) C 4- H 11 1.85 0.95 0.037 15. BD ( 1) C 3- H 13 60. RY ( 2) C 2 0.68 1.46 0.028 16. BD ( 1) C 3- H 14 28. LV ( 1) C 2 0.79 0.34 0.015 16. BD ( 1) C 3- H 14 29. BD*( 1) C 1- C 2 3.48 0.91 0.050 16. BD ( 1) C 3- H 14 38. BD*( 1) C 4- C 5 1.95 0.88 0.037 16. BD ( 1) C 3- H 14 59. RY ( 1) C 2 0.80 1.48 0.031 17. BD ( 1) C 4- C 5 37. BD*( 1) C 3- H 14 1.10 0.98 0.029 17. BD ( 1) C 4- C 5 40. BD*( 1) C 4- H 12 0.66 1.01 0.023 17. BD ( 1) C 4- C 5 43. BD*( 1) C 5- H 10 0.52 1.00 0.020 17. BD ( 1) C 4- C 5 44. BD*( 1) C 6- H 7 1.65 1.01 0.036 17. BD ( 1) C 4- C 5 69. RY ( 1) C 3 0.83 1.64 0.033 17. BD ( 1) C 4- C 5 99. RY ( 1) C 6 0.89 1.66 0.034 18. BD ( 1) C 4- H 11 28. LV ( 1) C 2 0.55 0.33 0.012 18. BD ( 1) C 4- H 11 36. BD*( 1) C 3- H 13 1.64 0.92 0.035 18. BD ( 1) C 4- H 11 42. BD*( 1) C 5- H 9 2.31 0.95 0.042 19. BD ( 1) C 4- H 12 28. LV ( 1) C 2 1.47 0.32 0.019 19. BD ( 1) C 4- H 12 33. BD*( 1) C 2- C 3 2.09 0.89 0.038 19. BD ( 1) C 4- H 12 41. BD*( 1) C 5- C 6 2.93 0.86 0.045 19. BD ( 1) C 4- H 12 70. RY ( 2) C 3 0.59 1.83 0.029 20. BD ( 1) C 5- C 6 32. BD*( 1) C 1- H 20 1.10 0.98 0.029 20. BD ( 1) C 5- C 6 40. BD*( 1) C 4- H 12 1.65 1.01 0.036 20. BD ( 1) C 5- C 6 43. BD*( 1) C 5- H 10 0.52 1.00 0.020 20. BD ( 1) C 5- C 6 44. BD*( 1) C 6- H 7 0.66 1.01 0.023 20. BD ( 1) C 5- C 6 49. RY ( 1) C 1 0.83 1.64 0.033 20. BD ( 1) C 5- C 6 79. RY ( 1) C 4 0.89 1.66 0.034 21. BD ( 1) C 5- H 9 39. BD*( 1) C 4- H 11 2.60 0.92 0.044 21. BD ( 1) C 5- H 9 45. BD*( 1) C 6- H 8 2.60 0.92 0.044 22. BD ( 1) C 5- H 10 30. BD*( 1) C 1- C 6 3.97 0.74 0.048 22. BD ( 1) C 5- H 10 35. BD*( 1) C 3- C 4 3.97 0.74 0.048 23. BD ( 1) C 6- H 7 28. LV ( 1) C 2 1.47 0.32 0.019 23. BD ( 1) C 6- H 7 29. BD*( 1) C 1- C 2 2.09 0.89 0.038 23. BD ( 1) C 6- H 7 38. BD*( 1) C 4- C 5 2.93 0.86 0.045 23. BD ( 1) C 6- H 7 50. RY ( 2) C 1 0.59 1.83 0.029 24. BD ( 1) C 6- H 8 28. LV ( 1) C 2 0.55 0.33 0.012 24. BD ( 1) C 6- H 8 31. BD*( 1) C 1- H 19 1.64 0.92 0.035 24. BD ( 1) C 6- H 8 42. BD*( 1) C 5- H 9 2.31 0.95 0.042 25. BD ( 1) C 15- H 16 28. LV ( 1) C 2 23.84 0.34 0.081 26. BD ( 1) C 15- H 17 28. LV ( 1) C 2 2.98 0.35 0.029 26. BD ( 1) C 15- H 17 29. BD*( 1) C 1- C 2 3.26 0.91 0.049 27. BD ( 1) C 15- H 18 28. LV ( 1) C 2 2.98 0.35 0.029 27. BD ( 1) C 15- H 18 33. BD*( 1) C 2- C 3 3.26 0.91 0.049 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H13) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.38783 2. CR ( 1) C 2 2.00000 -10.47891 3. CR ( 1) C 3 1.99999 -10.38783 4. CR ( 1) C 4 1.99999 -10.37850 5. CR ( 1) C 5 1.99999 -10.35306 6. CR ( 1) C 6 1.99999 -10.37850 7. CR ( 1) C 15 1.99999 -10.38416 8. BD ( 1) C 1- C 2 1.98281 -0.78166 69(v),37(v),117(v),99(v) 47(v),44(v),32(g),31(g) 33(g),34(g) 9. BD ( 1) C 1- C 6 1.87416 -0.66328 28(v),43(v),89(v),34(v) 29(g) 10. BD ( 1) C 1- H 19 1.95979 -0.65737 28(v),34(v),45(v),60(v) 11. BD ( 1) C 1- H 20 1.97735 -0.65931 33(v),41(v),59(v),28(v) 12. BD ( 1) C 2- C 3 1.98281 -0.78166 49(v),32(v),117(v),79(v) 48(v),40(v),37(g),36(g) 29(g),34(g) 13. BD ( 1) C 2- C 15 1.98728 -0.78465 49(v),69(v),31(v),36(v) 14. BD ( 1) C 3- C 4 1.87416 -0.66328 28(v),43(v),89(v),34(v) 33(g) 15. BD ( 1) C 3- H 13 1.95979 -0.65737 28(v),34(v),39(v),60(v) 16. BD ( 1) C 3- H 14 1.97735 -0.65931 29(v),38(v),59(v),28(v) 17. BD ( 1) C 4- C 5 1.98493 -0.69153 44(v),37(v),99(v),69(v) 40(g),43(g) 18. BD ( 1) C 4- H 11 1.98555 -0.64333 42(v),36(v),28(r) 19. BD ( 1) C 4- H 12 1.96859 -0.63577 41(v),33(v),28(r),70(v) 20. BD ( 1) C 5- C 6 1.98493 -0.69153 40(v),32(v),79(v),49(v) 44(g),43(g) 21. BD ( 1) C 5- H 9 1.98098 -0.62263 39(v),45(v) 22. BD ( 1) C 5- H 10 1.95807 -0.61852 30(v),35(v) 23. BD ( 1) C 6- H 7 1.96859 -0.63577 38(v),29(v),28(r),50(v) 24. BD ( 1) C 6- H 8 1.98555 -0.64333 42(v),31(v),28(r) 25. BD ( 1) C 15- H 16 1.90393 -0.65590 28(v) 26. BD ( 1) C 15- H 17 1.97414 -0.66373 29(v),28(v) 27. BD ( 1) C 15- H 18 1.97414 -0.66373 33(v),28(v) ------ non-Lewis ---------------------------------- 28. LV ( 1) C 2 0.46209 -0.31463 29. BD*( 1) C 1- C 2 0.02008 0.25048 30. BD*( 1) C 1- C 6 0.01666 0.12012 31. BD*( 1) C 1- H 19 0.01225 0.27565 32. BD*( 1) C 1- H 20 0.00931 0.29072 33. BD*( 1) C 2- C 3 0.02008 0.25048 34. BD*( 1) C 2- C 15 0.01553 0.24085 35. BD*( 1) C 3- C 4 0.01666 0.12012 36. BD*( 1) C 3- H 13 0.01225 0.27565 37. BD*( 1) C 3- H 14 0.00931 0.29072 38. BD*( 1) C 4- C 5 0.01154 0.21925 39. BD*( 1) C 4- H 11 0.01227 0.29417 40. BD*( 1) C 4- H 12 0.00874 0.31581 41. BD*( 1) C 5- C 6 0.01154 0.21925 42. BD*( 1) C 5- H 9 0.01301 0.30178 43. BD*( 1) C 5- H 10 0.00899 0.31176 44. BD*( 1) C 6- H 7 0.00874 0.31581 45. BD*( 1) C 6- H 8 0.01227 0.29417 46. BD*( 1) C 15- H 16 0.00371 0.23319 47. BD*( 1) C 15- H 17 0.00597 0.27533 48. BD*( 1) C 15- H 18 0.00597 0.27533 49. RY ( 1) C 1 0.00561 0.94449 50. RY ( 2) C 1 0.00074 1.19110 51. RY ( 3) C 1 0.00047 1.11193 52. RY ( 4) C 1 0.00023 1.55615 53. RY ( 5) C 1 0.00018 1.37757 54. RY ( 6) C 1 0.00005 2.00881 55. RY ( 7) C 1 0.00003 1.45081 56. RY ( 8) C 1 0.00002 1.64762 57. RY ( 9) C 1 0.00001 2.01782 58. RY (10) C 1 0.00000 3.25285 59. RY ( 1) C 2 0.00257 0.82131 60. RY ( 2) C 2 0.00241 0.80678 61. RY ( 3) C 2 0.00103 1.36432 62. RY ( 4) C 2 0.00069 1.67177 63. RY ( 5) C 2 0.00059 1.80095 64. RY ( 6) C 2 0.00052 1.69121 65. RY ( 7) C 2 0.00043 1.91015 66. RY ( 8) C 2 0.00024 1.05009 67. RY ( 9) C 2 0.00001 2.45062 68. RY (10) C 2 0.00000 3.16113 69. RY ( 1) C 3 0.00561 0.94449 70. RY ( 2) C 3 0.00074 1.19110 71. RY ( 3) C 3 0.00047 1.11193 72. RY ( 4) C 3 0.00023 1.55615 73. RY ( 5) C 3 0.00018 1.37757 74. RY ( 6) C 3 0.00005 2.00881 75. RY ( 7) C 3 0.00003 1.45081 76. RY ( 8) C 3 0.00002 1.64762 77. RY ( 9) C 3 0.00001 2.01782 78. RY (10) C 3 0.00000 3.25285 79. RY ( 1) C 4 0.00327 0.96736 80. RY ( 2) C 4 0.00122 0.88178 81. RY ( 3) C 4 0.00065 0.72918 82. RY ( 4) C 4 0.00038 1.65897 83. RY ( 5) C 4 0.00019 1.77540 84. RY ( 6) C 4 0.00009 1.74808 85. RY ( 7) C 4 0.00002 1.56866 86. RY ( 8) C 4 0.00001 1.68503 87. RY ( 9) C 4 0.00000 1.81895 88. RY (10) C 4 0.00000 3.73191 89. RY ( 1) C 5 0.00363 0.92950 90. RY ( 2) C 5 0.00144 0.80768 91. RY ( 3) C 5 0.00098 0.59495 92. RY ( 4) C 5 0.00027 1.84609 93. RY ( 5) C 5 0.00018 1.73562 94. RY ( 6) C 5 0.00008 1.93059 95. RY ( 7) C 5 0.00002 1.85930 96. RY ( 8) C 5 0.00001 2.15803 97. RY ( 9) C 5 0.00000 1.77903 98. RY (10) C 5 0.00000 3.10102 99. RY ( 1) C 6 0.00327 0.96736 100. RY ( 2) C 6 0.00122 0.88178 101. RY ( 3) C 6 0.00065 0.72918 102. RY ( 4) C 6 0.00038 1.65897 103. RY ( 5) C 6 0.00019 1.77540 104. RY ( 6) C 6 0.00009 1.74808 105. RY ( 7) C 6 0.00002 1.56866 106. RY ( 8) C 6 0.00001 1.68503 107. RY ( 9) C 6 0.00000 1.81895 108. RY (10) C 6 0.00000 3.73191 109. RY ( 1) H 7 0.00077 0.48326 110. RY ( 1) H 8 0.00135 0.50098 111. RY ( 1) H 9 0.00133 0.52090 112. RY ( 1) H 10 0.00083 0.50844 113. RY ( 1) H 11 0.00135 0.50098 114. RY ( 1) H 12 0.00077 0.48326 115. RY ( 1) H 13 0.00121 0.49809 116. RY ( 1) H 14 0.00086 0.48322 117. RY ( 1) C 15 0.00378 0.60206 118. RY ( 2) C 15 0.00054 0.60505 119. RY ( 3) C 15 0.00023 0.53538 120. RY ( 4) C 15 0.00009 2.02823 121. RY ( 5) C 15 0.00002 1.64744 122. RY ( 6) C 15 0.00002 1.89709 123. RY ( 7) C 15 0.00001 1.68411 124. RY ( 8) C 15 0.00000 1.56630 125. RY ( 9) C 15 0.00000 2.37781 126. RY (10) C 15 0.00000 2.80805 127. RY ( 1) H 16 0.00035 0.49741 128. RY ( 1) H 17 0.00059 0.49699 129. RY ( 1) H 18 0.00059 0.49699 130. RY ( 1) H 19 0.00121 0.49809 131. RY ( 1) H 20 0.00086 0.48322 ------------------------------- Total Lewis 53.24484 ( 98.6016%) Valence non-Lewis 0.69699 ( 1.2907%) Rydberg non-Lewis 0.05817 ( 0.1077%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 15 S 3 4 S 3 13 S 3 14 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 15 16 S 15 17 S 15 18 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3139703 words of 99935946 available 73 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 73 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.75516, f(w)=0.95944 converged after 57 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.75516 0.04532 0.95944 0.96693 0.96693 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 3. C 0 1 0 1 0 0 0 0 0 0 0 0 1 1 0 0 0 4. C 0 0 1 0 1 0 0 0 0 0 1 1 0 0 0 0 0 5. C 0 0 0 1 0 1 0 0 1 1 0 0 0 0 0 0 0 6. C 1 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 16. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 17. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 18. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 ---- --- --- --- 1. C 0 1 1 2. C 0 0 0 3. C 0 0 0 4. C 0 0 0 5. C 0 0 0 6. C 0 0 0 7. H 0 0 0 8. H 0 0 0 9. H 0 0 0 10. H 0 0 0 11. H 0 0 0 12. H 0 0 0 13. H 0 0 0 14. H 0 0 0 15. C 1 0 0 16. H 0 0 0 17. H 0 0 0 18. H 0 0 0 19. H 0 0 0 20. H 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 63.87 2 6.02 C 1- C 2, ( C 1- C 6) 3 6.02 C 2- C 3, ( C 3- C 4) 4 4.79 C 2- C 15, ( C 15- H 16) 5 1.28 C 1- C 2, ( C 1- H 19) 6 1.28 C 2- C 3, ( C 3- H 13) 7 0.99 C 2- C 15, ( C 15- H 17) 8 0.99 C 2- C 15, ( C 15- H 18) 9 0.96 ( C 1- C 6), C 5- C 6, ( C 5- H 10), C 1 10 0.96 ( C 3- C 4), C 4- C 5, ( C 5- H 10), C 3 11 0.61 C 1- C 2, ( C 1- H 20), ( C 2- C 3), C 3 12 0.61 ( C 1- C 2), C 2- C 3, ( C 3- H 14), C 1 13 0.54 C 2- H 12, ( C 4- H 12) 14 0.54 C 2- C 4, ( C 4- H 12) 15 0.54 C 2- H 7, ( C 6- H 7) 16 0.54 C 2- C 6, ( C 6- H 7) 17 0.53 C 3- C 4, ( C 3- H 13), ( C 4- H 11), H 13 18 0.53 C 1- C 6, ( C 1- H 19), ( C 6- H 8), H 19 19 0.52 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 20 0.52 C 4- C 5, ( C 4- H 12), ( C 5- C 6), H 12 21 0.46 C 1- C 6, ( C 1- H 20), ( C 5- C 6), C 5 22 0.46 C 3- C 4, ( C 3- H 14), ( C 4- C 5), C 5 23 0.44 C 4- C 5, ( C 4- H 11), ( C 5- H 9), H 11 24 0.44 C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 8 25 0.42 C 1- C 2, ( C 1- H 19), ( C 2- C 15), C 15 26 0.42 C 2- C 3, ( C 2- C 15), ( C 3- H 13), C 15 27 0.39 ( C 1- C 2), C 2- C 3, ( C 3- H 14), H 14 28 0.39 C 1- C 2, ( C 1- H 20), ( C 2- C 3), H 20 29 0.38 ( C 1- C 2), C 2- C 15, ( C 15- H 17), H 17 30 0.38 ( C 2- C 3), C 2- C 15, ( C 15- H 18), H 18 31 0.28 C 4- C 5, ( C 4- H 11), ( C 5- H 9), H 9 32 0.28 C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 9 33 0.26 ( C 1- C 6), C 5- C 6, ( C 5- H 10), H 10 34 0.26 ( C 3- C 4), C 4- C 5, ( C 5- H 10), H 10 35 0.24 C 1- C 6, ( C 1- H 19), ( C 6- H 8), H 8 36 0.24 C 3- C 4, ( C 3- H 13), ( C 4- H 11), H 11 37 0.24 ( C 1- C 2), C 2- C 15, ( C 15- H 17), C 1 38 0.24 ( C 2- C 3), C 2- C 15, ( C 15- H 18), C 3 39 0.23 ( C 2- C 3), C 3- C 4, ( C 4- H 12), C 2 40 0.23 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 41 0.19 C 4- C 5, ( C 4- H 12), ( C 5- C 6), C 6 42 0.19 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 43 0.16 C 3- C 4, ( C 3- H 14), ( C 4- C 5), H 14 44 0.16 C 1- C 6, ( C 1- H 20), ( C 5- C 6), H 20 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0181 1.0687 0.0000 0.0000 0.0000 0.9437 0.0000 0.0000 0.0000 c --- 0.9549 0.0000 0.0000 0.0000 0.8639 0.0000 0.0000 0.0000 i --- 0.1138 0.0000 0.0000 0.0000 0.0798 0.0000 0.0000 0.0000 2. C t 1.0687 0.0045 1.0687 0.0054 0.0000 0.0054 0.0054 0.0000 0.0000 c 0.9549 --- 0.9549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1138 --- 0.1138 0.0054 0.0000 0.0054 0.0054 0.0000 0.0000 3. C t 0.0000 1.0687 0.0181 0.9437 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9549 --- 0.8639 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1138 --- 0.0798 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0054 0.9437 0.0019 1.0133 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.8639 --- 0.9748 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0054 0.0798 --- 0.0386 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0133 0.0091 1.0133 0.0000 0.0000 0.9856 c 0.0000 0.0000 0.0000 0.9748 --- 0.9748 0.0000 0.0000 0.7282 i 0.0000 0.0000 0.0000 0.0386 --- 0.0386 0.0000 0.0000 0.2573 6. C t 0.9437 0.0054 0.0000 0.0000 1.0133 0.0019 0.9798 0.9851 0.0000 c 0.8639 0.0000 0.0000 0.0000 0.9748 --- 0.6955 0.7274 0.0000 i 0.0798 0.0054 0.0000 0.0000 0.0386 --- 0.2843 0.2577 0.0000 7. H t 0.0000 0.0054 0.0000 0.0000 0.0000 0.9798 0.0052 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6955 --- 0.0000 0.0000 i 0.0000 0.0054 0.0000 0.0000 0.0000 0.2843 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9851 0.0000 0.0068 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7274 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2577 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.9856 0.0000 0.0000 0.0000 0.0056 c 0.0000 0.0000 0.0000 0.0000 0.7282 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.2573 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9755 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6964 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2791 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.9851 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7274 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2577 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0054 0.0000 0.9798 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6955 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0054 0.0000 0.2843 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.9753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. C t 0.0000 1.0715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0054 0.0000 0.0000 1.0715 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9621 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0054 0.0000 0.0000 0.1094 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.9753 0.9838 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6910 0.6981 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2843 0.2857 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.9851 0.9798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7274 0.6955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2577 0.2843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.9755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0055 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.9521 0.9840 0.9840 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.6622 0.7014 0.7014 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.2900 0.2825 0.2825 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9521 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6622 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2900 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9840 0.0000 0.0038 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7014 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2825 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9840 0.0000 0.0000 0.0038 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7014 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2825 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 ---- ------ ------ 1. C t 0.9753 0.9838 c 0.6910 0.6981 i 0.2843 0.2857 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 11. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 14. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 18. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. H t 0.0053 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0055 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9715 3.2079 0.7636 2. C 3.2306 2.8720 0.3586 3. C 3.9715 3.2079 0.7636 4. C 3.9273 3.2615 0.6658 5. C 3.9878 3.3741 0.6136 6. C 3.9273 3.2615 0.6658 7. H 0.9852 0.6955 0.2897 8. H 0.9851 0.7274 0.2577 9. H 0.9856 0.7282 0.2573 10. H 0.9755 0.6964 0.2791 11. H 0.9851 0.7274 0.2577 12. H 0.9852 0.6955 0.2897 13. H 0.9753 0.6910 0.2843 14. H 0.9838 0.6981 0.2857 15. C 3.9916 3.0271 0.9644 16. H 0.9521 0.6622 0.2900 17. H 0.9840 0.7014 0.2825 18. H 0.9840 0.7014 0.2825 19. H 0.9753 0.6910 0.2843 20. H 0.9838 0.6981 0.2857 $NRTSTR STR ! Wgt = 63.87% BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 15 S 3 4 S 3 13 S 3 14 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 15 16 S 15 17 S 15 18 END END $END Maximum scratch memory used by NBO was 3437662 words (26.23 MB) Maximum scratch memory used by G09NBO was 96610 words (0.74 MB) Read Unf file /scratch/webmo-13362/353837/Gau-26498.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C7H13(+1) tertiary methylcyclohexyl cation Cs NAtoms= 20 NBasis= 131 NBsUse= 131 ICharg= 1 Multip= 1 NE= 54 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 20 LenBuf= 4000 N= 20 0 0 0 0 Recovered energy= -274.302337133 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C7H13(1+)\BESSELMAN\30-Mar-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\C7H13(+1) tertiary methylcyclohexyl cation Cs\\1,1\C\C,1,1.45965108 \C,2,1.45965108,1,117.4094067\C,3,1.605059034,2,103.2903736,1,68.31062 593,0\C,4,1.526892716,3,110.4827755,2,-56.43635847,0\C,1,1.605059034,2 ,103.2903736,3,-68.31062593,0\H,6,1.09399512,1,105.4461973,2,178.55694 95,0\H,6,1.095490665,1,109.0546658,2,-66.27545679,0\H,5,1.096727582,6, 110.1837637,1,67.31639167,0\H,5,1.097326845,6,109.0263299,1,-175.89110 85,0\H,4,1.095490665,3,109.0546658,2,66.27545679,0\H,4,1.09399512,3,10 5.4461973,2,-178.5569495,0\H,3,1.094483237,2,112.1568425,1,-46.2693264 5,0\H,3,1.092065073,2,113.613044,1,-172.9956545,0\C,2,1.469973145,1,12 0.9965717,6,102.9128268,0\H,15,1.108753466,2,104.7796651,1,94.5459287, 0\H,15,1.093963454,2,113.4361171,1,-150.1342996,0\H,15,1.093963454,2,1 13.4361171,1,-20.77384297,0\H,1,1.094483237,2,112.1568425,3,46.2693264 5,0\H,1,1.092065073,2,113.613044,3,172.9956545,0\\Version=EM64L-G09Rev D.01\State=1-A'\HF=-274.3023371\RMSD=5.751e-09\Dipole=-0.5018142,-0.43 4133,0.3050514\Quadrupole=1.7018833,-2.2119353,0.510052,2.3208094,-1.1 491759,-1.4108133\PG=CS [SG(C3H3),X(C4H10)]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 0 minutes 24.5 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 30 10:21:13 2019.