Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610663/Gau-19278.inp" -scrdir="/scratch/webmo-5066/610663/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19279. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------- C6H7O2N ------- Symbolic Z-matrix: Charge = 0 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 O 1 B5 2 A4 3 D3 0 O 5 B6 4 A5 3 D4 0 H 4 B7 3 A6 2 D5 0 H 3 B8 2 A7 1 D6 0 C 2 B9 3 A8 4 D7 0 N 10 B10 2 A9 3 D8 0 H 11 B11 10 A10 2 D9 0 H 11 B12 10 A11 2 D10 0 H 10 B13 2 A12 3 D11 0 H 10 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.5197 B2 1.34579 B3 1.52848 B4 1.53839 B5 1.48313 B6 1.19563 B7 1.09142 B8 1.08446 B9 1.49191 B10 1.46377 B11 1.01886 B12 1.01784 B13 1.09975 B14 1.1074 B15 1.08974 A1 92.83811 A2 94.63951 A3 113.93316 A4 113.54973 A5 137.89346 A6 121.34153 A7 133.63078 A8 135.23721 A9 110.81157 A10 109.48265 A11 109.88979 A12 109.21995 A13 107.9319 A14 123.3226 D1 -0.51191 D2 -80.13801 D3 89.86545 D4 -100.26218 D5 129.29301 D6 -176.05521 D7 173.3851 D8 -6.05471 D9 -70.13907 D10 173.22619 D11 112.83902 D12 -132.78131 D13 -130.706 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 1.519701 3 6 0 1.344140 0.000000 1.586337 4 6 0 1.543052 -0.013611 0.070919 5 6 0 1.384869 -1.404632 -0.566809 6 8 0 0.003193 -1.359600 -0.592576 7 8 0 2.091048 -2.285316 -0.960821 8 1 0 2.202551 0.703145 -0.421533 9 1 0 2.052737 -0.054000 2.405503 10 6 0 -1.109720 -0.111691 2.510577 11 7 0 -0.586422 -0.396840 3.847540 12 1 0 -0.219881 -1.347131 3.873435 13 1 0 -1.340721 -0.359316 4.529908 14 1 0 -1.653440 0.843246 2.554379 15 1 0 -1.837537 -0.852107 2.125360 16 1 0 -0.593860 0.690280 -0.598653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519701 0.000000 3 C 2.079225 1.345791 0.000000 4 C 1.544740 2.116640 1.528478 0.000000 5 C 2.052346 2.871302 2.571126 1.538394 0.000000 6 O 1.483128 2.512019 2.897295 2.150134 1.382650 7 O 3.243197 3.968393 3.502650 2.554492 1.195633 8 H 2.350177 3.018946 2.294085 1.091415 2.265487 9 H 3.162766 2.236356 1.084462 2.389914 3.332400 10 C 2.747172 1.491908 2.624524 3.605378 4.167130 11 N 3.912152 2.433147 2.999598 4.352515 4.938432 12 H 4.106898 2.720877 3.080867 4.398333 4.721683 13 H 4.737796 3.314813 4.000275 5.321489 5.873504 14 H 3.157496 2.124967 3.260929 4.137552 4.901642 15 H 2.935947 2.114108 3.337620 4.043784 4.235205 16 H 1.089743 2.305771 3.001085 2.347377 2.881845 6 7 8 9 10 6 O 0.000000 7 O 2.313373 0.000000 8 H 3.020157 3.038776 0.000000 9 H 3.859236 4.038858 2.930502 0.000000 10 C 3.524970 5.198093 4.498040 3.164728 0.000000 11 N 4.581395 5.818550 5.216639 3.026908 1.463769 12 H 4.471596 5.439726 5.340277 2.998634 2.043406 13 H 5.389482 6.755340 6.180645 4.015205 2.047529 14 H 4.183335 6.013794 4.872817 3.816145 1.099753 15 H 3.321598 5.197344 5.022727 3.981167 1.107396 16 H 2.135068 4.024185 2.802044 4.072269 3.252166 11 12 13 14 15 11 N 0.000000 12 H 1.018860 0.000000 13 H 1.017842 1.631876 0.000000 14 H 2.085332 2.931340 2.333809 0.000000 15 H 2.176800 2.432617 2.504300 1.758457 0.000000 16 H 4.577174 4.928537 5.287872 3.329823 3.368374 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376302 0.893170 0.695606 2 6 0 -0.901672 0.128778 0.392324 3 6 0 -0.326898 -1.062729 0.639506 4 6 0 1.044491 -0.472799 0.967406 5 6 0 1.881289 -0.112161 -0.272096 6 8 0 1.242400 1.094248 -0.491454 7 8 0 2.781300 -0.583396 -0.902538 8 1 0 1.575022 -0.743591 1.881953 9 1 0 -0.668670 -2.088965 0.561477 10 6 0 -2.225643 0.578673 -0.127757 11 7 0 -3.027539 -0.564393 -0.567055 12 1 0 -2.621285 -0.959058 -1.413974 13 1 0 -3.965473 -0.255178 -0.813365 14 1 0 -2.774910 1.091246 0.675381 15 1 0 -2.043797 1.348139 -0.903115 16 1 0 0.415068 1.753743 1.363029 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9782586 1.0157911 0.9847667 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 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+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 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 **** 11 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+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 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 **** 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 **** There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1824177979 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 7.28D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=64134385. 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) = -437.957187351 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0090 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18580 -19.14215 -14.32863 -10.31524 -10.26350 Alpha occ. eigenvalues -- -10.23210 -10.21994 -10.21370 -10.21274 -1.10108 Alpha occ. eigenvalues -- -1.02888 -0.90126 -0.86790 -0.73095 -0.66741 Alpha occ. eigenvalues -- -0.66635 -0.56829 -0.52581 -0.51546 -0.50796 Alpha occ. eigenvalues -- -0.48015 -0.47309 -0.45183 -0.43385 -0.41129 Alpha occ. eigenvalues -- -0.38882 -0.37713 -0.36118 -0.33098 -0.30204 Alpha occ. eigenvalues -- -0.29045 -0.25613 -0.24578 Alpha virt. eigenvalues -- -0.02152 0.02215 0.06796 0.10136 0.10905 Alpha virt. eigenvalues -- 0.11965 0.12948 0.14323 0.14495 0.16539 Alpha virt. eigenvalues -- 0.17729 0.18643 0.21220 0.24866 0.25770 Alpha virt. eigenvalues -- 0.31038 0.32718 0.34779 0.45358 0.47205 Alpha virt. eigenvalues -- 0.50571 0.51905 0.53373 0.53865 0.55445 Alpha virt. eigenvalues -- 0.57934 0.58557 0.60893 0.63141 0.65933 Alpha virt. eigenvalues -- 0.68621 0.69951 0.71469 0.72117 0.75673 Alpha virt. eigenvalues -- 0.76248 0.80374 0.81119 0.82623 0.83265 Alpha virt. eigenvalues -- 0.85381 0.87181 0.88676 0.90051 0.90880 Alpha virt. eigenvalues -- 0.93501 0.96153 0.96737 0.98046 1.03399 Alpha virt. eigenvalues -- 1.05088 1.07110 1.10043 1.14517 1.19738 Alpha virt. eigenvalues -- 1.22188 1.23973 1.32602 1.37396 1.40656 Alpha virt. eigenvalues -- 1.45650 1.48231 1.56558 1.59061 1.62873 Alpha virt. eigenvalues -- 1.63692 1.66595 1.67203 1.71903 1.74283 Alpha virt. eigenvalues -- 1.76778 1.78825 1.80994 1.85409 1.86980 Alpha virt. eigenvalues -- 1.88778 1.89450 1.98200 2.00415 2.01254 Alpha virt. eigenvalues -- 2.04942 2.05241 2.10211 2.13624 2.15861 Alpha virt. eigenvalues -- 2.21042 2.27679 2.28970 2.32154 2.38536 Alpha virt. eigenvalues -- 2.40704 2.42503 2.45434 2.47972 2.48814 Alpha virt. eigenvalues -- 2.57215 2.59863 2.60500 2.68272 2.72435 Alpha virt. eigenvalues -- 2.77625 2.80044 2.91513 2.97503 3.01723 Alpha virt. eigenvalues -- 3.08006 3.11641 3.76847 3.98582 4.09264 Alpha virt. eigenvalues -- 4.16694 4.25784 4.36939 4.51565 4.54125 Alpha virt. eigenvalues -- 4.75360 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18580 -19.14215 -14.32863 -10.31524 -10.26350 1 1 C 1S 0.00001 -0.00000 0.00000 -0.00008 0.99336 2 2S 0.00010 0.00003 0.00000 -0.00030 0.05109 3 2PX 0.00011 -0.00004 -0.00000 0.00011 0.00046 4 2PY 0.00004 0.00000 -0.00001 0.00000 -0.00055 5 2PZ -0.00025 0.00001 0.00000 -0.00009 -0.00082 6 3S -0.00129 0.00037 0.00001 0.00231 -0.02941 7 3PX -0.00078 -0.00052 0.00003 0.00137 0.00099 8 3PY -0.00030 -0.00005 -0.00006 -0.00160 0.00892 9 3PZ 0.00064 0.00019 -0.00003 -0.00074 0.00466 10 4XX 0.00020 -0.00007 0.00001 0.00011 -0.00876 11 4YY 0.00007 0.00000 0.00001 -0.00005 -0.00852 12 4ZZ 0.00029 0.00001 0.00001 -0.00007 -0.00844 13 4XY 0.00004 0.00007 0.00000 -0.00015 -0.00004 14 4XZ -0.00018 0.00004 0.00000 -0.00014 0.00005 15 4YZ -0.00007 -0.00008 0.00000 0.00014 0.00016 16 2 C 1S 0.00004 0.00003 0.00000 -0.00010 0.00202 17 2S 0.00019 0.00011 0.00006 -0.00017 -0.00069 18 2PX 0.00010 0.00005 0.00001 -0.00018 -0.00011 19 2PY 0.00003 0.00001 -0.00001 0.00000 -0.00009 20 2PZ -0.00000 -0.00001 0.00001 0.00003 -0.00000 21 3S -0.00098 -0.00088 -0.00004 -0.00151 0.01279 22 3PX -0.00101 -0.00040 0.00003 -0.00091 0.00822 23 3PY 0.00019 -0.00011 0.00006 0.00146 0.00171 24 3PZ -0.00031 0.00000 0.00009 -0.00041 0.00066 25 4XX 0.00003 0.00004 -0.00005 -0.00015 -0.00019 26 4YY 0.00006 0.00004 -0.00001 -0.00009 -0.00028 27 4ZZ 0.00007 0.00006 -0.00002 -0.00015 -0.00035 28 4XY -0.00001 -0.00000 -0.00003 0.00004 0.00001 29 4XZ 0.00000 0.00000 -0.00003 -0.00000 -0.00010 30 4YZ -0.00001 -0.00001 -0.00001 0.00002 -0.00016 31 3 C 1S -0.00001 0.00001 -0.00000 -0.00022 0.00006 32 2S -0.00008 0.00003 -0.00002 -0.00067 -0.00006 33 2PX -0.00002 0.00002 -0.00005 -0.00014 0.00007 34 2PY 0.00004 0.00003 -0.00000 -0.00013 -0.00000 35 2PZ -0.00001 0.00003 -0.00001 0.00004 -0.00001 36 3S 0.00099 0.00039 0.00029 0.00468 -0.00513 37 3PX 0.00026 0.00011 0.00035 0.00112 -0.00172 38 3PY 0.00046 0.00026 0.00013 0.00251 -0.00251 39 3PZ -0.00002 -0.00005 0.00006 -0.00011 0.00009 40 4XX -0.00001 0.00001 0.00003 -0.00010 0.00001 41 4YY 0.00002 0.00002 -0.00001 -0.00020 0.00017 42 4ZZ -0.00001 0.00000 0.00001 -0.00028 -0.00005 43 4XY 0.00003 0.00002 0.00002 0.00002 0.00007 44 4XZ -0.00001 0.00001 0.00000 -0.00001 -0.00003 45 4YZ -0.00002 0.00002 0.00000 -0.00007 0.00001 46 4 C 1S 0.00001 0.00000 0.00001 0.00104 0.00204 47 2S 0.00007 -0.00007 0.00007 0.00040 -0.00039 48 2PX 0.00000 -0.00004 0.00001 0.00004 -0.00020 49 2PY -0.00004 0.00002 0.00000 -0.00007 0.00026 50 2PZ 0.00004 -0.00000 -0.00000 0.00009 -0.00000 51 3S -0.00021 -0.00154 -0.00050 0.00100 0.01132 52 3PX -0.00002 0.00032 0.00023 0.00269 -0.00302 53 3PY 0.00045 -0.00061 0.00005 0.00034 0.00297 54 3PZ -0.00007 0.00066 0.00013 -0.00097 -0.00176 55 4XX -0.00001 0.00004 -0.00001 -0.00026 -0.00029 56 4YY -0.00002 0.00002 0.00001 -0.00014 -0.00040 57 4ZZ -0.00005 0.00011 0.00002 -0.00029 -0.00024 58 4XY -0.00002 -0.00002 -0.00001 -0.00001 0.00005 59 4XZ 0.00002 -0.00008 -0.00001 0.00020 0.00005 60 4YZ 0.00003 -0.00002 0.00000 0.00012 0.00002 61 5 C 1S -0.00001 -0.00006 0.00000 0.99303 -0.00004 62 2S 0.00029 0.00025 0.00001 0.04872 -0.00040 63 2PX -0.00015 -0.00008 -0.00001 0.00004 -0.00002 64 2PY 0.00031 0.00006 -0.00000 0.00048 0.00008 65 2PZ -0.00008 0.00006 0.00001 -0.00047 -0.00005 66 3S -0.00230 -0.00318 0.00001 -0.00656 0.00019 67 3PX 0.00021 -0.00399 -0.00004 0.00543 -0.00093 68 3PY -0.00125 0.00190 -0.00003 -0.00151 0.00114 69 3PZ 0.00076 0.00284 0.00000 -0.00495 0.00046 70 4XX 0.00000 -0.00075 0.00001 -0.00836 0.00011 71 4YY 0.00009 -0.00029 0.00001 -0.00875 -0.00006 72 4ZZ 0.00000 -0.00045 0.00000 -0.00890 -0.00008 73 4XY -0.00003 0.00036 0.00000 -0.00074 -0.00013 74 4XZ 0.00004 0.00049 -0.00000 -0.00072 -0.00014 75 4YZ -0.00003 -0.00026 -0.00000 0.00027 0.00011 76 6 O 1S 0.99273 0.00003 -0.00000 -0.00001 -0.00018 77 2S 0.02578 -0.00001 -0.00001 0.00033 -0.00059 78 2PX -0.00007 -0.00001 -0.00000 -0.00003 0.00012 79 2PY -0.00063 -0.00001 0.00000 0.00004 0.00000 80 2PZ 0.00060 0.00002 -0.00000 -0.00002 0.00001 81 3S 0.01279 -0.00043 0.00003 -0.00014 0.00534 82 3PX 0.00018 0.00017 0.00001 -0.00046 -0.00178 83 3PY -0.00059 0.00014 -0.00000 0.00077 -0.00041 84 3PZ 0.00026 -0.00025 0.00001 -0.00003 0.00087 85 4XX -0.00815 -0.00006 -0.00000 0.00007 -0.00029 86 4YY -0.00815 0.00002 -0.00000 -0.00039 -0.00041 87 4ZZ -0.00821 -0.00002 -0.00001 0.00021 -0.00078 88 4XY -0.00003 -0.00002 -0.00000 0.00050 0.00007 89 4XZ 0.00003 -0.00001 -0.00000 0.00011 0.00022 90 4YZ 0.00005 -0.00007 -0.00000 0.00022 0.00004 91 7 O 1S -0.00006 0.99266 -0.00000 -0.00002 -0.00005 92 2S -0.00006 0.02533 -0.00000 0.00110 -0.00022 93 2PX -0.00001 -0.00096 0.00000 0.00003 0.00003 94 2PY -0.00002 0.00051 -0.00000 0.00004 0.00001 95 2PZ 0.00003 0.00066 -0.00000 -0.00005 -0.00004 96 3S 0.00075 0.01658 0.00002 -0.00798 0.00133 97 3PX -0.00019 -0.00178 0.00000 0.00246 -0.00018 98 3PY 0.00032 0.00098 0.00001 -0.00170 -0.00010 99 3PZ -0.00006 0.00125 0.00000 -0.00142 0.00021 100 4XX -0.00005 -0.00801 -0.00001 0.00039 -0.00014 101 4YY -0.00010 -0.00831 -0.00000 0.00060 -0.00014 102 4ZZ -0.00006 -0.00823 -0.00000 0.00064 -0.00012 103 4XY 0.00003 -0.00028 0.00000 0.00034 0.00004 104 4XZ 0.00002 -0.00036 0.00000 0.00031 0.00002 105 4YZ 0.00003 0.00018 0.00000 -0.00016 -0.00004 106 8 H 1S 0.00003 -0.00005 0.00001 -0.00010 -0.00028 107 2S 0.00008 -0.00017 -0.00003 -0.00014 0.00027 108 9 H 1S -0.00000 -0.00000 0.00006 0.00007 -0.00012 109 2S 0.00011 0.00009 -0.00001 0.00064 -0.00052 110 10 C 1S -0.00001 -0.00000 -0.00001 0.00001 -0.00004 111 2S 0.00000 -0.00002 0.00011 0.00002 0.00006 112 2PX -0.00003 -0.00001 -0.00014 0.00002 0.00001 113 2PY -0.00001 0.00000 -0.00021 0.00000 -0.00001 114 2PZ -0.00000 0.00001 -0.00005 -0.00004 -0.00008 115 3S -0.00031 0.00011 -0.00001 -0.00072 0.00093 116 3PX -0.00010 0.00008 0.00007 -0.00042 -0.00019 117 3PY 0.00019 -0.00001 0.00014 -0.00007 -0.00076 118 3PZ -0.00013 -0.00011 -0.00019 0.00010 0.00133 119 4XX -0.00002 -0.00000 0.00001 0.00002 -0.00011 120 4YY -0.00003 -0.00001 0.00005 0.00002 0.00004 121 4ZZ -0.00002 -0.00001 -0.00003 0.00001 0.00001 122 4XY 0.00001 0.00001 0.00006 -0.00004 -0.00010 123 4XZ -0.00001 -0.00000 0.00003 0.00000 0.00003 124 4YZ -0.00000 0.00000 0.00002 -0.00000 -0.00007 125 11 N 1S 0.00000 0.00000 0.99271 -0.00001 -0.00004 126 2S 0.00000 0.00002 0.03467 -0.00004 -0.00015 127 2PX 0.00001 0.00001 0.00002 -0.00003 -0.00006 128 2PY 0.00000 -0.00000 0.00084 0.00001 0.00001 129 2PZ -0.00000 -0.00000 -0.00090 -0.00000 -0.00001 130 3S 0.00003 -0.00009 0.00365 0.00017 0.00058 131 3PX -0.00002 -0.00007 0.00004 0.00021 0.00060 132 3PY 0.00002 -0.00001 -0.00039 -0.00005 -0.00002 133 3PZ 0.00003 0.00002 0.00035 -0.00003 -0.00011 134 4XX -0.00000 0.00000 -0.00821 -0.00002 -0.00004 135 4YY 0.00001 0.00001 -0.00826 -0.00003 -0.00009 136 4ZZ 0.00000 0.00001 -0.00818 -0.00003 -0.00010 137 4XY 0.00000 -0.00001 -0.00005 0.00002 0.00006 138 4XZ 0.00000 0.00000 -0.00000 -0.00000 0.00002 139 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00001 140 12 H 1S 0.00001 0.00001 0.00025 -0.00004 -0.00005 141 2S 0.00002 0.00001 -0.00037 -0.00006 -0.00024 142 13 H 1S -0.00001 -0.00000 0.00030 0.00003 0.00004 143 2S -0.00002 -0.00001 -0.00032 0.00004 0.00018 144 14 H 1S 0.00001 0.00001 0.00000 -0.00002 -0.00003 145 2S -0.00003 0.00003 -0.00002 -0.00006 -0.00049 146 15 H 1S 0.00001 -0.00002 -0.00006 0.00006 0.00002 147 2S -0.00013 -0.00004 -0.00011 0.00010 0.00087 148 16 H 1S 0.00010 0.00000 0.00001 -0.00001 -0.00037 149 2S 0.00006 -0.00010 0.00003 0.00052 0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -10.23210 -10.21994 -10.21370 -10.21274 -1.10108 1 1 C 1S 0.00002 -0.00243 -0.00112 -0.00208 -0.05736 2 2S -0.00008 -0.00082 -0.00006 -0.00030 0.11210 3 2PX -0.00002 0.00007 0.00014 0.00007 0.04740 4 2PY -0.00005 -0.00015 -0.00003 0.00009 -0.01627 5 2PZ 0.00001 -0.00004 0.00001 0.00010 -0.05547 6 3S 0.00161 0.01224 0.00140 0.00617 0.00620 7 3PX -0.00022 0.00106 -0.00078 -0.00147 -0.00995 8 3PY -0.00087 -0.00455 -0.00020 -0.00223 0.01578 9 3PZ -0.00025 -0.00063 -0.00018 -0.00009 0.01093 10 4XX -0.00005 -0.00025 -0.00017 -0.00037 0.00204 11 4YY 0.00006 -0.00037 -0.00003 -0.00029 -0.00221 12 4ZZ -0.00001 -0.00016 -0.00002 -0.00018 0.00570 13 4XY 0.00009 0.00012 -0.00005 -0.00023 -0.00083 14 4XZ -0.00005 -0.00006 -0.00001 -0.00002 -0.01130 15 4YZ -0.00000 0.00006 -0.00002 -0.00003 0.00077 16 2 C 1S 0.00695 0.00124 0.46881 0.87517 -0.01494 17 2S 0.00011 0.00019 0.02291 0.04411 0.02844 18 2PX 0.00032 0.00007 0.00004 0.00049 0.02194 19 2PY -0.00006 0.00002 0.00029 -0.00013 0.00216 20 2PZ 0.00012 -0.00004 -0.00011 0.00005 0.00089 21 3S 0.00519 -0.00513 -0.00111 -0.02088 0.01944 22 3PX -0.00615 -0.00278 0.00135 -0.00447 0.00486 23 3PY 0.00155 0.00008 -0.00260 0.00327 -0.00021 24 3PZ -0.00215 -0.00033 0.00090 -0.00111 -0.00379 25 4XX -0.00046 0.00017 -0.00447 -0.00773 0.00422 26 4YY -0.00030 -0.00002 -0.00460 -0.00795 0.00032 27 4ZZ -0.00026 0.00006 -0.00457 -0.00815 -0.00117 28 4XY 0.00009 -0.00011 -0.00010 -0.00030 0.00140 29 4XZ -0.00010 0.00004 0.00003 0.00019 0.00036 30 4YZ 0.00005 -0.00000 -0.00002 -0.00012 -0.00031 31 3 C 1S 0.00004 0.01691 0.87484 -0.46925 -0.01273 32 2S -0.00001 0.00061 0.04356 -0.02409 0.02318 33 2PX 0.00003 0.00006 0.00053 -0.00011 0.00864 34 2PY 0.00004 0.00006 0.00028 -0.00055 0.01495 35 2PZ 0.00000 -0.00007 0.00000 0.00004 -0.00193 36 3S 0.00136 0.00887 -0.01260 0.01669 -0.00002 37 3PX 0.00059 0.00346 -0.00120 0.00030 -0.00287 38 3PY 0.00125 0.00328 -0.00311 0.00613 -0.00455 39 3PZ 0.00020 -0.00002 -0.00021 -0.00054 0.00099 40 4XX -0.00008 -0.00035 -0.00830 0.00426 0.00033 41 4YY 0.00013 -0.00032 -0.00797 0.00379 0.00157 42 4ZZ -0.00003 -0.00036 -0.00834 0.00427 -0.00139 43 4XY 0.00002 -0.00010 0.00008 -0.00000 0.00167 44 4XZ -0.00001 -0.00018 -0.00002 -0.00002 0.00019 45 4YZ 0.00001 -0.00007 0.00001 -0.00001 -0.00050 46 4 C 1S -0.00003 0.99309 -0.01558 0.00708 -0.03681 47 2S -0.00010 0.05148 -0.00043 0.00061 0.06209 48 2PX 0.00002 -0.00033 -0.00002 -0.00008 0.00157 49 2PY -0.00001 0.00026 0.00002 0.00005 0.03018 50 2PZ 0.00002 -0.00058 0.00002 -0.00004 -0.03394 51 3S -0.00021 -0.02882 0.00026 -0.00565 0.06132 52 3PX -0.00009 0.00386 -0.00178 0.00267 -0.01134 53 3PY 0.00016 -0.00374 -0.00136 -0.00069 0.01621 54 3PZ -0.00022 0.00651 0.00187 0.00084 -0.01635 55 4XX 0.00002 -0.00883 -0.00016 0.00025 0.00007 56 4YY -0.00004 -0.00881 0.00008 0.00004 -0.00005 57 4ZZ -0.00003 -0.00856 0.00010 0.00008 0.00193 58 4XY -0.00003 -0.00000 -0.00013 0.00003 -0.00093 59 4XZ 0.00000 0.00018 -0.00002 0.00004 -0.00232 60 4YZ -0.00001 0.00002 0.00004 0.00006 -0.00462 61 5 C 1S 0.00000 -0.00115 -0.00006 0.00001 -0.11527 62 2S 0.00003 -0.00017 -0.00070 0.00008 0.22247 63 2PX 0.00000 -0.00005 0.00020 -0.00004 0.00162 64 2PY -0.00000 -0.00002 0.00009 -0.00010 0.05063 65 2PZ -0.00001 0.00001 -0.00008 0.00010 -0.04063 66 3S -0.00017 0.00763 0.00427 -0.00087 0.03414 67 3PX 0.00023 -0.00267 -0.00287 -0.00043 -0.01345 68 3PY -0.00014 -0.00189 0.00026 0.00060 -0.00512 69 3PZ -0.00012 0.00321 0.00189 0.00014 0.02126 70 4XX 0.00000 -0.00010 -0.00021 -0.00006 -0.00033 71 4YY -0.00002 -0.00002 -0.00019 0.00008 0.00129 72 4ZZ 0.00001 -0.00039 -0.00026 0.00001 -0.01220 73 4XY 0.00000 -0.00002 -0.00005 0.00004 -0.01948 74 4XZ 0.00002 0.00008 -0.00011 0.00003 -0.00959 75 4YZ -0.00000 0.00007 -0.00006 -0.00005 0.00277 76 6 O 1S 0.00001 0.00003 0.00002 -0.00008 -0.15851 77 2S 0.00005 0.00013 0.00013 -0.00035 0.34302 78 2PX -0.00003 -0.00008 0.00002 0.00012 0.00680 79 2PY -0.00001 0.00001 0.00002 0.00006 -0.09165 80 2PZ -0.00001 0.00005 0.00000 -0.00005 0.06450 81 3S -0.00021 -0.00183 -0.00146 0.00099 0.35559 82 3PX 0.00017 0.00081 -0.00003 -0.00033 0.00100 83 3PY 0.00003 0.00018 0.00056 -0.00021 -0.05278 84 3PZ -0.00004 -0.00075 -0.00024 0.00017 0.03862 85 4XX 0.00002 0.00001 0.00010 -0.00024 -0.00377 86 4YY 0.00007 0.00014 -0.00005 -0.00026 0.00455 87 4ZZ 0.00003 0.00003 0.00002 -0.00028 -0.00108 88 4XY -0.00001 -0.00002 -0.00001 0.00008 -0.00574 89 4XZ 0.00002 -0.00000 -0.00005 -0.00005 -0.00548 90 4YZ 0.00002 -0.00010 0.00002 -0.00002 -0.00750 91 7 O 1S 0.00001 0.00001 -0.00003 -0.00005 -0.08885 92 2S 0.00003 0.00007 -0.00014 -0.00020 0.18942 93 2PX -0.00000 -0.00003 -0.00006 0.00001 -0.06406 94 2PY 0.00000 -0.00005 -0.00005 0.00002 0.03870 95 2PZ 0.00000 0.00003 0.00001 -0.00001 0.04096 96 3S -0.00023 -0.00028 0.00121 0.00127 0.18771 97 3PX 0.00003 0.00040 0.00017 -0.00033 -0.02746 98 3PY -0.00001 0.00062 0.00035 0.00002 0.02028 99 3PZ -0.00003 -0.00060 0.00002 0.00026 0.01407 100 4XX 0.00003 -0.00003 -0.00013 -0.00009 0.00186 101 4YY 0.00002 0.00017 -0.00003 -0.00015 -0.00254 102 4ZZ 0.00002 -0.00007 -0.00007 -0.00012 -0.00366 103 4XY -0.00000 -0.00011 -0.00003 -0.00000 -0.00523 104 4XZ -0.00000 0.00007 0.00003 -0.00005 -0.00358 105 4YZ -0.00000 -0.00000 0.00002 0.00002 0.00431 106 8 H 1S 0.00003 -0.00025 -0.00016 0.00006 0.00800 107 2S 0.00012 0.00062 -0.00042 -0.00033 0.00389 108 9 H 1S 0.00008 -0.00003 -0.00056 0.00028 0.00184 109 2S 0.00046 0.00073 0.00073 0.00016 -0.00203 110 10 C 1S 0.99307 -0.00002 -0.00344 -0.00634 -0.00187 111 2S 0.05011 -0.00004 -0.00026 -0.00044 0.00371 112 2PX -0.00005 -0.00003 -0.00019 -0.00037 0.00218 113 2PY -0.00021 0.00002 0.00011 0.00016 -0.00042 114 2PZ 0.00003 -0.00002 -0.00003 -0.00009 0.00045 115 3S -0.02251 -0.00043 0.00163 0.00163 0.00125 116 3PX -0.00210 0.00018 0.00119 0.00080 -0.00082 117 3PY 0.00164 0.00036 0.00003 -0.00094 -0.00093 118 3PZ -0.00128 -0.00014 0.00014 -0.00018 0.00103 119 4XX -0.00894 -0.00000 -0.00016 -0.00044 0.00014 120 4YY -0.00888 -0.00006 -0.00008 -0.00010 -0.00011 121 4ZZ -0.00879 -0.00003 -0.00006 -0.00013 -0.00010 122 4XY 0.00007 0.00002 0.00006 0.00010 0.00004 123 4XZ -0.00008 -0.00003 -0.00007 -0.00021 0.00013 124 4YZ 0.00002 0.00001 0.00002 0.00004 -0.00000 125 11 N 1S -0.00015 -0.00002 -0.00001 0.00001 -0.00053 126 2S -0.00027 -0.00005 -0.00005 -0.00000 0.00133 127 2PX -0.00005 -0.00003 -0.00003 -0.00002 0.00056 128 2PY -0.00017 0.00002 -0.00001 -0.00000 0.00037 129 2PZ -0.00008 -0.00002 -0.00003 -0.00001 0.00005 130 3S 0.00414 0.00038 0.00011 -0.00064 -0.00001 131 3PX 0.00081 0.00015 0.00007 -0.00009 -0.00070 132 3PY 0.00134 0.00005 0.00018 -0.00016 -0.00006 133 3PZ 0.00074 0.00011 0.00017 0.00002 -0.00040 134 4XX -0.00027 -0.00006 -0.00001 0.00006 0.00012 135 4YY -0.00047 -0.00003 0.00002 0.00006 0.00011 136 4ZZ -0.00014 -0.00005 -0.00003 0.00001 0.00005 137 4XY -0.00018 0.00000 0.00000 -0.00001 0.00001 138 4XZ -0.00009 0.00001 0.00002 0.00004 -0.00001 139 4YZ -0.00010 0.00002 0.00002 0.00001 -0.00002 140 12 H 1S -0.00010 -0.00001 -0.00004 0.00001 0.00044 141 2S 0.00047 -0.00002 0.00019 0.00003 -0.00008 142 13 H 1S -0.00012 0.00001 0.00001 0.00003 0.00013 143 2S -0.00009 0.00006 0.00009 0.00007 -0.00040 144 14 H 1S 0.00020 -0.00001 -0.00004 -0.00011 0.00067 145 2S 0.00310 0.00002 0.00028 0.00052 -0.00069 146 15 H 1S 0.00012 -0.00005 -0.00008 -0.00013 0.00076 147 2S 0.00269 -0.00008 -0.00001 0.00013 0.00153 148 16 H 1S 0.00002 -0.00029 -0.00007 -0.00015 0.01552 149 2S 0.00017 0.00024 0.00001 0.00018 -0.00552 11 12 13 14 15 O O O O O Eigenvalues -- -1.02888 -0.90126 -0.86790 -0.73095 -0.66741 1 1 C 1S 0.04562 -0.02780 -0.07123 0.00630 -0.14739 2 2S -0.08713 0.05385 0.13541 -0.01350 0.30069 3 2PX -0.03175 -0.03067 -0.04899 0.08261 0.00863 4 2PY 0.01051 -0.03694 -0.09809 -0.06073 0.07018 5 2PZ 0.04087 0.00891 0.02745 0.03825 0.03220 6 3S -0.03629 0.04152 0.12403 -0.00151 0.31395 7 3PX -0.00571 -0.00203 -0.01183 0.00980 -0.00691 8 3PY 0.00501 -0.01248 -0.03474 -0.01761 0.00593 9 3PZ 0.00107 -0.00162 -0.00732 0.00420 0.01273 10 4XX -0.00113 -0.00006 -0.00304 -0.00322 -0.00675 11 4YY 0.00206 0.00426 0.01111 0.00700 -0.00164 12 4ZZ -0.00277 -0.00433 -0.01097 -0.00355 -0.00363 13 4XY 0.00059 0.00222 0.00308 -0.01074 -0.00011 14 4XZ 0.00803 0.00305 0.00576 -0.00055 -0.00047 15 4YZ -0.00145 0.00145 0.00320 -0.00080 0.00570 16 2 C 1S 0.01499 -0.07285 -0.09284 0.10489 0.01929 17 2S -0.02649 0.13997 0.18281 -0.20662 -0.03663 18 2PX -0.01774 -0.00521 0.10083 0.07462 0.03833 19 2PY -0.00167 -0.01447 -0.04475 -0.03392 0.15545 20 2PZ -0.00150 -0.00540 0.03456 0.02913 0.00833 21 3S -0.01444 0.07730 0.07938 -0.17436 -0.04708 22 3PX 0.00062 -0.00854 -0.00899 -0.00957 -0.00735 23 3PY -0.00652 0.00468 0.00067 -0.01203 0.02401 24 3PZ 0.00438 -0.00344 0.00234 -0.00013 0.00087 25 4XX -0.00251 0.00562 0.00202 -0.00070 0.00804 26 4YY 0.00027 -0.00265 -0.00083 0.00311 -0.00351 27 4ZZ 0.00179 -0.00569 -0.00833 0.00783 0.00201 28 4XY -0.00113 -0.00366 -0.00398 0.00246 0.01170 29 4XZ -0.00050 0.00587 0.00445 -0.00399 0.00229 30 4YZ 0.00011 -0.00121 -0.00102 0.00190 0.00351 31 3 C 1S 0.01112 -0.04862 -0.10460 0.00212 0.11540 32 2S -0.01725 0.09254 0.20128 -0.00434 -0.23004 33 2PX -0.00423 -0.00314 0.02848 0.08880 0.03111 34 2PY -0.01329 0.04621 0.09798 -0.02776 0.01631 35 2PZ 0.00117 -0.00553 -0.00037 0.02300 0.01923 36 3S -0.01989 0.06095 0.13589 -0.00173 -0.20372 37 3PX -0.00238 -0.00127 0.00580 0.01356 0.00619 38 3PY -0.00512 0.00762 0.01371 0.00066 0.01343 39 3PZ 0.00044 -0.00162 0.00061 0.00327 0.00602 40 4XX 0.00011 -0.00082 -0.00235 0.00572 0.00328 41 4YY -0.00108 0.00397 0.00887 -0.00399 -0.00253 42 4ZZ 0.00167 -0.00477 -0.01049 -0.00003 0.00946 43 4XY -0.00106 0.00032 0.00482 0.00864 -0.00043 44 4XZ 0.00006 0.00176 0.00278 0.00055 -0.00171 45 4YZ 0.00071 -0.00069 -0.00018 0.00256 0.00115 46 4 C 1S 0.01702 -0.03161 -0.09515 -0.10765 -0.00204 47 2S -0.03386 0.05904 0.17993 0.21206 0.00389 48 2PX 0.01515 -0.03187 -0.07785 0.02830 0.02594 49 2PY -0.02383 0.00572 0.02022 0.01711 0.10378 50 2PZ 0.01020 -0.00794 -0.02406 -0.02708 0.02744 51 3S -0.03763 0.04067 0.13062 0.19598 0.00481 52 3PX 0.00081 -0.00342 -0.00781 0.00402 0.01981 53 3PY -0.01412 -0.00043 0.00317 0.00478 0.02106 54 3PZ 0.01176 -0.00472 -0.01348 -0.00704 0.00603 55 4XX 0.00216 0.00322 0.00654 -0.00351 -0.00638 56 4YY -0.00220 -0.00156 -0.00425 -0.00492 0.00965 57 4ZZ 0.00224 -0.00164 -0.00393 0.00228 -0.00309 58 4XY 0.00082 -0.00122 -0.00311 0.00122 -0.01043 59 4XZ -0.00353 0.00250 0.00609 0.00079 -0.00096 60 4YZ 0.00314 -0.00078 -0.00289 -0.00525 -0.00195 61 5 C 1S -0.06506 0.00200 -0.00109 -0.04226 0.03648 62 2S 0.12598 -0.00329 0.00357 0.09002 -0.07793 63 2PX 0.18384 0.00437 -0.00561 -0.06337 0.05256 64 2PY -0.12745 -0.02764 -0.06429 -0.02332 -0.08060 65 2PZ -0.10392 0.01094 0.04305 0.09785 0.04043 66 3S 0.05004 -0.00485 -0.00821 0.05653 -0.06942 67 3PX -0.04105 0.00017 -0.00295 -0.01965 0.01725 68 3PY 0.01861 0.00238 0.00542 0.00303 -0.00793 69 3PZ 0.03016 -0.00184 -0.00151 0.02289 -0.00379 70 4XX 0.00295 0.00184 0.00412 -0.00130 0.00658 71 4YY -0.02093 -0.00355 -0.00857 -0.00512 -0.00670 72 4ZZ -0.00353 0.00226 0.00565 0.00390 0.00601 73 4XY -0.00373 0.00241 0.00580 0.00296 0.00061 74 4XZ -0.01761 -0.00250 -0.00663 -0.00594 -0.00663 75 4YZ 0.01109 0.00080 0.00152 -0.00126 0.00970 76 6 O 1S 0.09606 0.03145 0.07193 0.03930 0.03396 77 2S -0.21098 -0.06982 -0.15992 -0.08842 -0.07940 78 2PX 0.02236 -0.01241 -0.03050 0.02434 -0.13239 79 2PY 0.03511 0.00953 0.01503 -0.04166 0.09423 80 2PZ -0.05244 -0.00129 0.00691 0.02278 0.11405 81 3S -0.22783 -0.08356 -0.19974 -0.12284 -0.10540 82 3PX 0.01565 -0.00426 -0.00907 0.01319 -0.06108 83 3PY 0.02034 0.00698 0.01309 -0.01602 0.04299 84 3PZ -0.03299 -0.00310 -0.00309 0.00758 0.05768 85 4XX 0.00390 0.00114 0.00193 -0.00276 0.00196 86 4YY 0.00308 0.00021 0.00111 0.00488 -0.00890 87 4ZZ -0.00254 0.00137 0.00413 0.00204 0.01298 88 4XY -0.00336 0.00148 0.00364 -0.00026 0.00616 89 4XZ 0.00423 -0.00050 -0.00133 0.00296 -0.00931 90 4YZ 0.00516 0.00005 -0.00113 -0.00504 -0.00199 91 7 O 1S -0.17777 -0.00516 -0.00592 0.01935 -0.02736 92 2S 0.38240 0.01098 0.01136 -0.04639 0.06134 93 2PX -0.11019 -0.00203 -0.00183 -0.00111 0.01882 94 2PY 0.05426 -0.00276 -0.01008 -0.01305 -0.02507 95 2PZ 0.07979 0.00350 0.00755 0.01383 0.00974 96 3S 0.38011 0.01223 0.01940 -0.03537 0.07322 97 3PX -0.03695 -0.00089 -0.00225 -0.00560 0.01037 98 3PY 0.01767 -0.00234 -0.00607 -0.00346 -0.01434 99 3PZ 0.02759 0.00211 0.00584 0.00956 0.00489 100 4XX 0.00060 -0.00016 -0.00059 -0.00034 -0.00313 101 4YY -0.00821 -0.00093 -0.00243 -0.00184 -0.00227 102 4ZZ -0.00406 0.00020 0.00056 0.00137 0.00094 103 4XY -0.00453 0.00067 0.00186 0.00143 0.00303 104 4XZ -0.00790 -0.00046 -0.00111 -0.00162 0.00033 105 4YZ 0.00505 -0.00024 -0.00069 -0.00026 -0.00078 106 8 H 1S -0.00311 0.01073 0.03588 0.06930 0.00502 107 2S -0.00170 0.00149 0.00587 0.01793 -0.00057 108 9 H 1S -0.00181 0.01547 0.03164 -0.00205 -0.09793 109 2S -0.00019 0.00262 0.00011 0.00315 -0.03098 110 10 C 1S 0.00259 -0.10354 0.02476 0.10385 -0.00056 111 2S -0.00519 0.19880 -0.04867 -0.20547 0.00145 112 2PX -0.00257 -0.02823 0.05199 -0.09304 -0.00777 113 2PY 0.00077 -0.06870 0.02811 -0.03274 0.02804 114 2PZ -0.00034 -0.02101 0.02662 -0.04989 -0.00501 115 3S 0.00179 0.11659 -0.02659 -0.19680 -0.00520 116 3PX 0.00250 -0.00332 0.00338 -0.02504 0.00251 117 3PY 0.00017 0.00186 0.00053 -0.01293 0.01588 118 3PZ -0.00143 -0.00449 -0.00119 -0.01145 -0.00118 119 4XX -0.00028 0.00118 0.00278 -0.00103 0.00059 120 4YY 0.00008 0.00491 -0.00368 0.00587 -0.00150 121 4ZZ 0.00009 -0.00381 0.00081 0.00102 0.00089 122 4XY 0.00014 0.00754 -0.00681 0.00847 0.00338 123 4XZ -0.00015 0.00379 -0.00019 0.00154 -0.00046 124 4YZ 0.00003 0.00559 -0.00407 0.00513 0.00100 125 11 N 1S 0.00116 -0.15760 0.08656 -0.07005 -0.00660 126 2S -0.00223 0.32750 -0.17965 0.15045 0.01374 127 2PX -0.00064 0.02116 0.00243 -0.05973 -0.02040 128 2PY -0.00072 0.07078 -0.03330 -0.02384 0.00343 129 2PZ 0.00001 -0.04474 0.03365 -0.07568 -0.01224 130 3S -0.00256 0.32616 -0.19058 0.17676 0.02446 131 3PX -0.00071 0.00728 -0.00167 -0.02597 -0.01045 132 3PY -0.00018 0.03111 -0.01744 -0.00518 0.00643 133 3PZ 0.00044 -0.02545 0.01682 -0.03574 -0.00567 134 4XX -0.00006 0.00562 -0.00223 0.00148 -0.00057 135 4YY 0.00002 -0.00155 0.00195 -0.00731 0.00009 136 4ZZ 0.00010 -0.00137 0.00054 0.00373 0.00023 137 4XY -0.00012 -0.00081 0.00182 -0.00898 -0.00102 138 4XZ 0.00001 0.00030 -0.00000 -0.00079 0.00015 139 4YZ -0.00004 0.00681 -0.00329 0.00072 -0.00008 140 12 H 1S -0.00057 0.10080 -0.05782 0.07029 0.00448 141 2S 0.00030 0.00243 -0.00247 0.01315 -0.00030 142 13 H 1S -0.00052 0.09913 -0.06100 0.07842 0.01502 143 2S 0.00008 0.00303 -0.00457 0.01451 0.00337 144 14 H 1S -0.00087 0.04520 -0.01129 -0.07060 0.00610 145 2S 0.00099 0.00471 -0.00277 -0.01479 0.00390 146 15 H 1S -0.00136 0.04351 -0.01026 -0.06848 0.00971 147 2S -0.00142 -0.00087 -0.00535 -0.01374 0.00404 148 16 H 1S -0.01410 0.00915 0.02384 -0.01161 0.14359 149 2S -0.00207 0.00271 0.00756 -0.00369 0.05157 16 17 18 19 20 O O O O O Eigenvalues -- -0.66635 -0.56829 -0.52581 -0.51546 -0.50796 1 1 C 1S 0.03627 -0.00388 -0.00744 -0.00563 0.04822 2 2S -0.07467 0.00877 0.01344 0.01468 -0.10180 3 2PX 0.06967 0.09925 0.06811 -0.09131 -0.06402 4 2PY -0.03679 0.16205 0.11731 0.05792 -0.10367 5 2PZ 0.02879 0.02553 -0.00352 0.23776 -0.11861 6 3S -0.07445 -0.00884 0.01504 -0.01024 -0.13428 7 3PX 0.01289 0.04012 0.02596 -0.02076 -0.01760 8 3PY -0.00551 0.07213 0.04328 0.04250 -0.01777 9 3PZ 0.00203 0.01733 0.00314 0.10078 -0.05050 10 4XX 0.00612 -0.00669 0.00563 0.00206 0.00057 11 4YY 0.00060 0.00002 -0.00611 0.00612 -0.00207 12 4ZZ -0.00199 0.00850 0.00251 -0.00925 0.00609 13 4XY -0.01350 0.00052 -0.00356 0.00213 0.00387 14 4XZ 0.00158 -0.00441 -0.00172 0.01151 0.00290 15 4YZ -0.00030 -0.00797 0.00411 0.00133 -0.01341 16 2 C 1S 0.02974 0.06570 -0.03664 -0.03236 -0.02743 17 2S -0.05976 -0.14098 0.07853 0.06514 0.05424 18 2PX -0.14084 -0.07534 -0.15102 -0.04181 0.00883 19 2PY 0.08134 -0.03328 -0.01939 0.02268 0.05903 20 2PZ -0.04985 0.00044 -0.08450 0.07745 -0.04829 21 3S -0.05208 -0.09386 0.06499 0.10200 0.06578 22 3PX -0.02381 -0.00368 -0.01365 0.00829 0.05006 23 3PY 0.00735 -0.00997 -0.01083 0.00936 0.00527 24 3PZ -0.00321 0.00463 -0.01511 0.03936 -0.01088 25 4XX 0.00570 -0.00239 -0.00847 -0.00407 0.00203 26 4YY -0.00387 0.00848 0.00188 -0.00181 -0.00775 27 4ZZ 0.00311 0.00483 -0.00125 0.00026 -0.00103 28 4XY -0.00426 -0.00095 0.00437 0.00147 -0.00212 29 4XZ 0.00163 -0.00130 -0.00060 0.00702 0.00203 30 4YZ -0.00062 -0.00171 0.00172 0.00096 -0.00308 31 3 C 1S 0.06231 -0.07616 -0.00223 0.01912 0.04928 32 2S -0.12394 0.15328 -0.00068 -0.03687 -0.10126 33 2PX 0.05478 0.02487 -0.12480 -0.02939 0.10680 34 2PY -0.05063 -0.18911 -0.10115 0.05152 0.13097 35 2PZ 0.01212 0.04402 -0.05772 0.07090 0.02962 36 3S -0.11054 0.16643 0.02152 -0.05955 -0.13976 37 3PX 0.01334 0.01055 -0.03676 -0.01696 0.02803 38 3PY -0.00779 -0.06141 -0.03170 -0.00023 0.03158 39 3PZ 0.00230 0.01709 -0.02503 0.03142 0.00965 40 4XX 0.01049 0.00156 0.00049 0.00090 0.00744 41 4YY -0.00827 -0.00147 0.00056 -0.00028 -0.00808 42 4ZZ 0.00585 -0.00503 0.00063 0.00268 0.00491 43 4XY 0.00143 0.00603 -0.00587 -0.00543 -0.00232 44 4XZ 0.00002 0.00471 0.00028 0.00449 0.00384 45 4YZ 0.00063 0.00468 -0.00326 0.00538 -0.00138 46 4 C 1S -0.08771 -0.04401 0.01128 -0.02211 -0.06293 47 2S 0.17642 0.08668 -0.02271 0.04254 0.12892 48 2PX 0.12084 0.00546 0.16095 0.02468 0.00168 49 2PY 0.01802 -0.11485 0.01995 -0.01624 -0.09552 50 2PZ -0.02816 0.14440 -0.03429 0.22276 0.13200 51 3S 0.17185 0.13133 -0.03597 0.06696 0.18522 52 3PX 0.03229 0.00505 0.06474 0.00128 0.00186 53 3PY 0.00621 -0.02864 0.00289 0.00461 -0.02910 54 3PZ -0.00005 0.04507 -0.00024 0.09183 0.04208 55 4XX -0.00857 -0.00000 -0.00579 0.00331 0.00116 56 4YY -0.00476 0.00117 0.00272 -0.00032 -0.01071 57 4ZZ 0.00708 -0.00175 0.00528 -0.00121 0.00304 58 4XY 0.00244 0.00594 0.00409 -0.00300 -0.00463 59 4XZ -0.00361 0.00652 -0.00650 0.00289 0.01124 60 4YZ -0.00611 0.00353 -0.00125 0.00158 -0.00200 61 5 C 1S -0.06801 0.06816 -0.03499 -0.01469 0.05981 62 2S 0.14790 -0.15285 0.07906 0.03311 -0.13747 63 2PX -0.08068 0.08743 0.00496 0.10116 0.01402 64 2PY -0.00362 -0.07014 -0.04499 0.17618 -0.07132 65 2PZ 0.12126 0.00908 0.11188 -0.10162 -0.01444 66 3S 0.10891 -0.11414 0.07292 0.04631 -0.10864 67 3PX -0.03021 0.05194 -0.00893 0.03636 0.02964 68 3PY 0.00337 -0.01886 -0.00770 0.05273 -0.02528 69 3PZ 0.03844 -0.02302 0.04586 -0.01614 -0.03793 70 4XX -0.00506 0.00314 -0.00262 -0.01357 0.00500 71 4YY -0.00435 0.00409 -0.00349 0.00778 0.00162 72 4ZZ 0.00249 0.00697 -0.00042 0.00014 0.00768 73 4XY 0.00192 0.00346 0.00019 0.00328 0.00188 74 4XZ -0.00436 -0.00099 -0.00222 0.00615 0.00216 75 4YZ -0.00290 0.00262 0.00396 -0.01045 -0.00453 76 6 O 1S 0.03836 -0.04726 0.02159 -0.01281 -0.05293 77 2S -0.08581 0.10476 -0.04855 0.02719 0.11762 78 2PX 0.06334 -0.08611 -0.01821 0.28423 -0.11448 79 2PY -0.08223 0.21030 0.01395 -0.02602 0.12488 80 2PZ 0.01543 0.03937 0.10724 -0.13920 -0.11556 81 3S -0.12787 0.17695 -0.08005 0.05177 0.20411 82 3PX 0.03287 -0.04683 -0.00558 0.15093 -0.06882 83 3PY -0.03690 0.10678 0.00527 -0.00524 0.06596 84 3PZ 0.00376 0.02576 0.05877 -0.07194 -0.06567 85 4XX -0.00318 0.00107 -0.00097 0.00176 0.00259 86 4YY 0.00821 -0.01637 -0.00053 0.00019 -0.00821 87 4ZZ 0.00026 0.00556 0.00733 -0.00576 -0.00885 88 4XY -0.00280 0.00147 -0.00107 -0.01448 0.00618 89 4XZ 0.00612 -0.00479 0.00080 0.00979 -0.00392 90 4YZ -0.00648 0.00778 -0.00452 0.00755 0.00794 91 7 O 1S 0.03210 -0.02959 0.01609 0.02951 -0.02860 92 2S -0.07568 0.07216 -0.03808 -0.06059 0.06854 93 2PX -0.01148 0.05005 -0.01299 -0.02972 0.05529 94 2PY -0.00758 -0.03604 -0.01638 0.14230 -0.06005 95 2PZ 0.02792 -0.00552 0.06990 0.00614 -0.04274 96 3S -0.07142 0.06267 -0.04537 -0.12146 0.07372 97 3PX -0.01156 0.03323 -0.00927 -0.01004 0.03649 98 3PY 0.00065 -0.02524 -0.00739 0.07258 -0.03651 99 3PZ 0.01642 -0.00810 0.03739 -0.00422 -0.02481 100 4XX 0.00034 -0.00317 -0.00091 0.00178 -0.00145 101 4YY -0.00146 0.00033 -0.00184 0.00916 -0.00093 102 4ZZ 0.00224 0.00235 0.00423 0.00119 0.00021 103 4XY 0.00058 0.00376 0.00126 -0.00876 0.00438 104 4XZ -0.00278 0.00191 -0.00406 -0.00028 0.00318 105 4YZ 0.00048 -0.00151 0.00132 0.00525 -0.00356 106 8 H 1S 0.07851 0.11092 0.01053 0.12751 0.13730 107 2S 0.02423 0.05737 0.00226 0.07420 0.08328 108 9 H 1S -0.03723 0.14592 0.07012 -0.04221 -0.13433 109 2S -0.01109 0.07312 0.04270 -0.03076 -0.08390 110 10 C 1S -0.11609 -0.02827 0.01966 0.01355 0.00174 111 2S 0.23448 0.06027 -0.04281 -0.02725 -0.00749 112 2PX 0.01011 -0.06523 0.19354 0.04624 0.11601 113 2PY 0.05901 0.02455 -0.14167 -0.03276 -0.00162 114 2PZ 0.02497 -0.00056 -0.02837 0.05203 -0.06730 115 3S 0.23399 0.05720 -0.02477 -0.02764 0.02645 116 3PX 0.00661 -0.02214 0.09371 0.01974 0.06470 117 3PY 0.03161 0.01321 -0.06775 -0.01677 -0.01468 118 3PZ 0.00210 0.00125 -0.01017 0.02198 -0.01749 119 4XX -0.00514 -0.00472 0.00035 0.00177 -0.00090 120 4YY -0.00377 0.00127 0.00341 -0.00099 0.00034 121 4ZZ 0.00064 0.00131 -0.00484 0.00039 -0.00048 122 4XY -0.00276 0.00086 -0.00565 -0.00182 -0.00148 123 4XZ -0.00621 -0.00406 0.00815 0.00417 0.00282 124 4YZ -0.00267 -0.00004 -0.00071 0.00102 -0.00228 125 11 N 1S 0.04780 0.00943 -0.00536 -0.00632 0.00030 126 2S -0.10343 -0.02145 0.01060 0.01292 -0.00108 127 2PX 0.05684 0.01022 0.21621 0.00380 0.09658 128 2PY 0.06383 0.04563 -0.14168 -0.04216 -0.08225 129 2PZ 0.08275 0.04613 -0.09079 -0.01867 -0.09984 130 3S -0.12902 -0.02592 0.01665 0.02279 -0.00057 131 3PX 0.02410 0.00875 0.10677 0.00346 0.04359 132 3PY 0.02529 0.02007 -0.07078 -0.02107 -0.03629 133 3PZ 0.03961 0.02490 -0.04228 -0.01063 -0.05327 134 4XX -0.00220 -0.00118 -0.00136 0.00050 -0.00192 135 4YY 0.00988 0.00463 -0.01058 -0.00409 -0.00507 136 4ZZ -0.00513 -0.00365 0.01011 0.00244 0.00780 137 4XY 0.00902 0.00219 0.00735 -0.00093 0.00339 138 4XZ 0.00088 0.00108 -0.01133 -0.00029 -0.00740 139 4YZ -0.00023 -0.00030 0.00464 0.00184 0.00073 140 12 H 1S -0.07004 -0.03585 0.12995 0.02422 0.08886 141 2S -0.01970 -0.01442 0.07385 0.01031 0.04895 142 13 H 1S -0.06147 -0.01135 -0.12172 -0.00112 -0.05497 143 2S -0.01688 -0.00291 -0.06722 -0.00072 -0.03350 144 14 H 1S 0.10054 0.04492 -0.11382 -0.01208 -0.06039 145 2S 0.03213 0.02231 -0.06315 -0.00324 -0.03969 146 15 H 1S 0.09200 0.02710 -0.04249 -0.03986 0.03160 147 2S 0.02075 0.01677 -0.02390 -0.02538 0.03099 148 16 H 1S -0.03122 0.07047 0.05355 0.10439 -0.13475 149 2S -0.01048 0.03442 0.02883 0.05802 -0.08361 21 22 23 24 25 O O O O O Eigenvalues -- -0.48015 -0.47309 -0.45183 -0.43385 -0.41129 1 1 C 1S -0.01815 -0.02254 0.01400 0.01729 0.00935 2 2S 0.03663 0.04850 -0.03204 -0.03295 -0.01581 3 2PX -0.11979 0.08948 0.05492 0.08168 0.04114 4 2PY 0.05992 -0.07592 -0.05459 -0.02567 -0.04879 5 2PZ 0.02144 0.08998 -0.02473 -0.01737 -0.00789 6 3S 0.05493 0.06674 -0.02482 -0.06625 -0.05290 7 3PX -0.06384 0.03965 0.03105 0.06018 0.01552 8 3PY 0.02702 -0.04137 -0.03212 0.01175 0.00685 9 3PZ 0.00294 0.03149 -0.00766 -0.00392 0.00435 10 4XX -0.00343 -0.00532 0.01301 0.00231 0.00104 11 4YY -0.00069 0.00765 -0.00598 0.00355 0.00273 12 4ZZ -0.00029 -0.00500 -0.00294 -0.00337 -0.00287 13 4XY 0.00046 -0.00590 -0.00528 0.00785 0.00166 14 4XZ 0.00636 -0.00119 -0.00282 -0.00288 -0.00539 15 4YZ 0.00687 0.00306 -0.00104 -0.00889 -0.00700 16 2 C 1S 0.02357 0.06462 -0.03225 -0.00397 0.02077 17 2S -0.05125 -0.13378 0.06888 0.01070 -0.04402 18 2PX 0.05204 0.06117 -0.07203 0.10147 -0.00964 19 2PY 0.16253 -0.04576 0.02731 -0.17443 0.00046 20 2PZ -0.03762 0.00243 -0.01525 0.00303 0.11802 21 3S -0.05062 -0.17323 0.07487 0.01882 -0.06249 22 3PX 0.02205 0.02600 -0.03744 0.02686 0.03229 23 3PY 0.03229 -0.03063 0.02508 -0.03323 -0.02084 24 3PZ -0.01670 0.00870 -0.00599 -0.00273 0.07837 25 4XX -0.00300 0.00551 -0.00570 -0.00413 0.00615 26 4YY 0.00469 0.00016 0.00158 0.00424 0.00030 27 4ZZ 0.00340 0.00628 -0.00172 0.00179 -0.00228 28 4XY 0.00110 -0.00229 -0.00332 -0.00744 -0.00660 29 4XZ 0.00046 0.00521 -0.00082 0.00284 -0.00360 30 4YZ -0.00054 -0.00033 -0.00223 -0.00466 -0.00002 31 3 C 1S -0.01861 -0.01340 -0.00426 -0.01843 -0.00691 32 2S 0.03817 0.03137 0.00623 0.04435 0.01840 33 2PX 0.09051 0.06890 -0.09109 -0.07514 0.05615 34 2PY -0.15835 0.00007 -0.05931 0.16758 0.03974 35 2PZ 0.00532 0.02499 -0.00740 -0.03027 0.05914 36 3S 0.04727 0.01492 0.03600 0.04288 -0.01925 37 3PX 0.04267 0.02027 -0.02757 -0.03011 0.00935 38 3PY -0.05198 -0.00861 -0.00860 0.05737 -0.00078 39 3PZ -0.00105 0.00509 0.00227 -0.00572 0.02388 40 4XX -0.00085 -0.00084 -0.00328 -0.00520 0.00249 41 4YY 0.00215 -0.00004 0.00417 0.00148 -0.00163 42 4ZZ -0.00091 -0.00056 -0.00047 -0.00082 -0.00203 43 4XY 0.00835 0.00865 -0.00174 -0.00430 0.00261 44 4XZ -0.00116 0.00151 0.00045 0.00104 -0.00140 45 4YZ 0.00103 0.00250 -0.00004 -0.00215 0.00472 46 4 C 1S 0.00910 0.00339 0.00067 0.01347 -0.00007 47 2S -0.01939 -0.00207 0.00134 -0.02934 0.00102 48 2PX -0.03861 -0.17125 0.07361 0.01064 -0.09124 49 2PY -0.08321 0.09097 0.07232 0.05699 0.01607 50 2PZ -0.04164 -0.00307 0.03933 0.00429 -0.07102 51 3S -0.03631 -0.01179 -0.00557 -0.03808 0.02575 52 3PX -0.01574 -0.06840 0.04078 0.00546 -0.04668 53 3PY -0.03398 0.03426 0.03417 0.02897 0.00487 54 3PZ -0.00974 0.00150 0.01383 0.00266 -0.03158 55 4XX -0.00014 -0.00109 -0.00443 0.01004 0.00471 56 4YY -0.00003 0.00837 0.00372 -0.00084 0.00123 57 4ZZ 0.00245 -0.00874 -0.00153 -0.00632 -0.00602 58 4XY 0.00272 -0.00061 0.00229 -0.00082 0.00133 59 4XZ -0.00158 0.00325 0.00077 -0.00193 -0.00419 60 4YZ 0.00387 -0.00001 -0.00571 0.00003 0.00137 61 5 C 1S -0.03720 0.03992 0.03869 -0.01442 -0.00192 62 2S 0.08348 -0.09065 -0.08927 0.03538 0.00565 63 2PX -0.01020 -0.06302 -0.06830 0.24224 0.07160 64 2PY -0.04067 0.16663 0.17821 0.00084 -0.04142 65 2PZ -0.10076 -0.06317 0.14105 0.11242 0.03794 66 3S 0.08424 -0.08653 -0.07396 0.01276 -0.01074 67 3PX -0.04148 0.00092 0.03827 0.08151 0.02170 68 3PY -0.00821 0.04304 0.04178 0.03159 -0.00224 69 3PZ -0.01620 -0.03390 0.02323 0.07806 0.03031 70 4XX -0.00542 0.00523 0.00645 0.00166 0.00260 71 4YY -0.00414 0.00753 0.01037 -0.00325 -0.00090 72 4ZZ -0.00394 0.00178 0.00366 -0.00862 -0.00473 73 4XY 0.00237 -0.00291 -0.00359 0.00379 0.00141 74 4XZ 0.00288 -0.00293 -0.00088 -0.00375 -0.00329 75 4YZ -0.00474 0.00172 0.00077 0.00459 0.00342 76 6 O 1S 0.00832 0.01883 0.01456 -0.01173 -0.01307 77 2S -0.02037 -0.03709 -0.02773 0.02490 0.02709 78 2PX 0.00047 0.09905 0.08852 0.08482 0.01171 79 2PY -0.05745 -0.10967 -0.07965 0.20125 0.10696 80 2PZ -0.10368 0.03613 0.12661 0.13525 0.05068 81 3S -0.03581 -0.08581 -0.05897 0.04480 0.06220 82 3PX -0.00327 0.05601 0.05283 0.06010 0.01288 83 3PY -0.03168 -0.05558 -0.04378 0.12061 0.06174 84 3PZ -0.06275 0.01965 0.07742 0.08106 0.03606 85 4XX 0.00260 -0.00202 -0.00198 0.00261 -0.00110 86 4YY 0.00647 0.00456 0.00031 -0.01482 -0.00683 87 4ZZ -0.00711 0.00494 0.00730 0.00832 0.00292 88 4XY -0.00123 -0.00090 -0.00072 -0.00642 -0.00123 89 4XZ -0.00139 0.00250 0.00555 0.00496 0.00055 90 4YZ 0.00465 -0.00486 -0.01034 -0.00122 -0.00068 91 7 O 1S 0.03892 -0.04510 -0.06435 0.03160 0.00932 92 2S -0.08615 0.09736 0.13809 -0.06650 -0.02028 93 2PX -0.14838 0.12978 0.29642 -0.00399 -0.01725 94 2PY 0.04637 0.01791 -0.05179 0.12245 0.01269 95 2PZ 0.03127 -0.16191 -0.12694 0.24671 0.09714 96 3S -0.13950 0.17823 0.25680 -0.13284 -0.03675 97 3PX -0.07738 0.06465 0.15520 0.00320 -0.00963 98 3PY 0.02580 0.01245 -0.02601 0.06645 0.00663 99 3PZ 0.01517 -0.08437 -0.06370 0.13531 0.05493 100 4XX 0.01073 -0.00800 -0.01957 -0.00612 -0.00113 101 4YY 0.00057 0.00222 0.00064 0.00477 -0.00034 102 4ZZ -0.00069 -0.00914 -0.00344 0.01371 0.00449 103 4XY -0.00506 0.00021 0.00654 -0.00371 0.00013 104 4XZ -0.00506 0.01110 0.01227 -0.00973 -0.00425 105 4YZ 0.00069 -0.00153 -0.00110 0.00974 0.00226 106 8 H 1S -0.02817 -0.06472 0.02938 -0.02012 -0.07250 107 2S -0.01868 -0.04645 0.02151 -0.01520 -0.06198 108 9 H 1S 0.08904 0.00602 0.05381 -0.05902 -0.02536 109 2S 0.06330 0.00095 0.04116 -0.05412 -0.01944 110 10 C 1S -0.00334 -0.03106 0.01052 -0.00679 -0.00439 111 2S 0.00135 0.06223 -0.02484 0.01162 0.00231 112 2PX 0.10426 -0.07989 0.14798 -0.03057 -0.08836 113 2PY 0.24445 -0.00155 0.16436 0.11487 0.14428 114 2PZ -0.12850 -0.17260 0.05521 -0.19497 0.28923 115 3S 0.01465 0.09966 -0.03074 0.01303 0.05673 116 3PX 0.05425 -0.01199 0.04465 -0.03153 -0.01162 117 3PY 0.10176 0.00184 0.06435 0.04214 0.05401 118 3PZ -0.04634 -0.07956 0.02535 -0.09556 0.14104 119 4XX -0.00258 -0.01522 0.00609 -0.00592 -0.00876 120 4YY -0.00324 0.00931 -0.00777 0.00338 -0.00050 121 4ZZ 0.00855 0.00101 0.00577 0.00312 0.01142 122 4XY -0.00126 0.00489 -0.00883 0.00086 -0.01321 123 4XZ -0.00304 -0.00426 0.00018 -0.00288 -0.00934 124 4YZ -0.00788 0.00038 -0.00667 -0.00898 0.01350 125 11 N 1S 0.01440 0.00898 0.00943 0.01745 -0.00180 126 2S -0.03577 -0.01821 -0.02469 -0.03842 0.00170 127 2PX -0.07159 0.27863 -0.22418 -0.03628 0.10422 128 2PY -0.10919 0.01396 -0.11306 0.05616 -0.24153 129 2PZ -0.20700 -0.04180 -0.12394 -0.06588 -0.12912 130 3S -0.03156 -0.03234 -0.02903 -0.06910 0.00689 131 3PX -0.03460 0.13960 -0.11038 -0.01346 0.05270 132 3PY -0.03848 0.00778 -0.05515 0.03080 -0.13307 133 3PZ -0.10596 -0.02138 -0.06551 -0.03873 -0.06914 134 4XX -0.00169 -0.00989 0.00596 -0.00128 -0.00876 135 4YY -0.00456 0.00508 -0.00817 0.00432 -0.00853 136 4ZZ 0.01148 0.00445 0.00672 -0.00019 0.01924 137 4XY -0.00468 0.01307 -0.01135 -0.00005 -0.00202 138 4XZ -0.00369 -0.01488 0.00729 -0.00074 -0.00943 139 4YZ -0.00412 0.00069 -0.00217 -0.00772 0.01462 140 12 H 1S 0.09817 0.07799 0.02655 -0.00747 0.16978 141 2S 0.06914 0.05111 0.02313 -0.00421 0.13111 142 13 H 1S 0.03349 -0.16124 0.12044 0.02436 -0.09236 143 2S 0.02238 -0.10649 0.08828 0.02064 -0.06734 144 14 H 1S -0.01358 -0.01985 0.01648 -0.03786 0.21729 145 2S -0.00886 -0.01478 0.00974 -0.03506 0.18655 146 15 H 1S 0.15613 0.08970 0.04597 0.13632 -0.07330 147 2S 0.11682 0.05089 0.03459 0.10766 -0.06512 148 16 H 1S 0.05226 0.02634 -0.05156 -0.03928 -0.03978 149 2S 0.03571 0.01770 -0.03625 -0.03474 -0.03586 26 27 28 29 30 O O O O O Eigenvalues -- -0.38882 -0.37713 -0.36118 -0.33098 -0.30204 1 1 C 1S -0.02974 0.00003 -0.01558 -0.01491 -0.00604 2 2S 0.07054 -0.00080 0.02807 0.03704 0.00720 3 2PX -0.01144 -0.18697 -0.22475 0.07857 0.10900 4 2PY -0.17445 -0.01288 -0.03066 -0.29789 -0.00423 5 2PZ -0.20632 0.01568 -0.01717 0.14933 0.08773 6 3S 0.11082 -0.00086 0.12211 0.04715 0.02191 7 3PX -0.02294 -0.07799 -0.13252 0.05081 0.03170 8 3PY -0.07723 0.01814 -0.06971 -0.10400 -0.02482 9 3PZ -0.07647 -0.00364 -0.01408 0.08956 0.00248 10 4XX 0.00652 0.00503 0.00224 0.00028 -0.01860 11 4YY -0.01340 0.00183 -0.00677 0.00301 0.00997 12 4ZZ 0.00465 -0.01047 -0.00048 -0.00906 0.00595 13 4XY -0.00118 0.00221 0.00270 -0.01114 -0.01003 14 4XZ -0.00310 0.00590 0.00705 0.00946 0.01334 15 4YZ -0.01040 0.00305 0.00584 -0.01443 0.00791 16 2 C 1S 0.00831 0.00001 -0.00230 0.00819 0.01949 17 2S -0.01377 0.00132 0.00587 -0.01833 -0.04529 18 2PX 0.03435 0.01963 0.24236 -0.08719 -0.03537 19 2PY 0.16897 0.23727 -0.00857 0.08787 -0.10776 20 2PZ -0.02495 -0.02545 0.10992 0.04126 -0.18925 21 3S -0.01711 0.01204 -0.04753 -0.02621 -0.11272 22 3PX 0.01521 0.03715 -0.02022 -0.00110 -0.01508 23 3PY 0.04029 0.07205 0.03473 0.03294 -0.05434 24 3PZ -0.01527 0.00560 -0.00062 0.03928 -0.13907 25 4XX 0.00912 0.00784 -0.00771 0.00571 0.00222 26 4YY -0.00417 -0.00581 0.00756 -0.00753 -0.00020 27 4ZZ -0.00057 -0.00099 -0.00094 0.00346 -0.00272 28 4XY 0.01049 0.00623 0.01388 0.00458 -0.00738 29 4XZ -0.00151 0.00377 -0.00574 0.00873 -0.00681 30 4YZ -0.00057 0.00432 0.00399 -0.00139 0.00669 31 3 C 1S 0.01251 0.00495 0.00536 0.02347 0.00177 32 2S -0.02254 -0.00990 -0.02372 -0.05352 -0.00696 33 2PX 0.00995 0.21674 -0.22678 -0.10389 0.01225 34 2PY -0.17951 -0.11955 -0.04906 -0.15625 0.00892 35 2PZ 0.05305 0.02395 -0.04771 0.05760 -0.20954 36 3S -0.05657 -0.02374 0.07521 -0.08877 0.01191 37 3PX -0.00101 0.09180 -0.05992 -0.06141 0.00614 38 3PY -0.07129 -0.04718 0.05686 -0.05112 0.02122 39 3PZ 0.03396 0.00751 -0.01144 0.03426 -0.13462 40 4XX -0.00424 0.00524 -0.01352 -0.00556 0.00170 41 4YY 0.01009 0.00063 0.01504 0.01345 -0.00365 42 4ZZ 0.00174 -0.00205 -0.00176 -0.00140 0.00144 43 4XY 0.00856 0.00907 -0.00270 0.01013 0.00297 44 4XZ 0.00274 -0.00181 -0.00398 -0.00141 0.00073 45 4YZ 0.00290 0.00124 -0.00030 0.00804 -0.00864 46 4 C 1S 0.00649 -0.00779 0.02738 -0.01265 -0.03096 47 2S -0.01276 0.01892 -0.05579 0.02903 0.06028 48 2PX -0.04506 -0.08187 0.24856 -0.04696 0.01670 49 2PY 0.05650 -0.09525 0.04420 0.33217 0.11093 50 2PZ 0.16900 -0.18039 0.05499 -0.00979 -0.07746 51 3S -0.05110 0.05362 -0.15467 0.08716 0.15760 52 3PX -0.02698 -0.02672 0.15822 -0.01100 0.03429 53 3PY 0.01651 -0.04987 0.02419 0.16447 0.07949 54 3PZ 0.08567 -0.09929 0.02628 0.01439 -0.06483 55 4XX -0.00235 0.00609 0.00207 -0.00534 -0.00655 56 4YY 0.00744 -0.00159 -0.00593 0.01416 0.00237 57 4ZZ -0.00446 -0.00583 0.00886 -0.00801 0.00045 58 4XY -0.00405 0.00727 -0.00820 -0.01143 -0.00194 59 4XZ 0.00786 -0.00665 -0.00259 -0.00900 0.00659 60 4YZ -0.00730 0.00342 -0.00422 0.00114 0.00326 61 5 C 1S 0.00471 -0.00268 -0.01184 0.01576 0.01047 62 2S -0.00442 0.00245 0.02666 -0.03152 -0.02755 63 2PX 0.19196 0.06244 -0.03573 0.01812 0.05258 64 2PY 0.11341 0.06141 0.00205 -0.12743 0.00906 65 2PZ -0.10820 0.20022 0.13211 0.00318 0.01088 66 3S -0.07176 0.03493 0.05562 -0.06090 -0.02172 67 3PX 0.01977 0.08392 0.02640 0.02021 0.02447 68 3PY 0.07595 0.03082 -0.02310 -0.04983 0.06566 69 3PZ 0.02172 0.06272 0.02700 -0.02894 -0.06327 70 4XX 0.01265 0.00847 0.00187 -0.00512 0.01976 71 4YY -0.01334 0.00536 -0.00107 -0.00052 -0.02802 72 4ZZ -0.00464 -0.01170 -0.00028 0.00937 0.01077 73 4XY -0.00606 0.01064 -0.00465 -0.00364 0.01513 74 4XZ -0.00658 0.00360 0.01336 -0.00394 -0.00613 75 4YZ 0.00601 -0.01361 -0.01204 0.00846 -0.01570 76 6 O 1S 0.02959 -0.01621 -0.00939 -0.03425 0.00299 77 2S -0.05883 0.03174 0.01125 0.06030 -0.00795 78 2PX -0.13845 0.17189 -0.05793 0.04072 -0.18838 79 2PY -0.12052 0.11873 -0.09205 0.19034 0.04410 80 2PZ 0.16141 -0.07535 -0.19998 -0.20928 -0.30523 81 3S -0.13966 0.07323 0.06984 0.18430 -0.05926 82 3PX -0.08373 0.10907 -0.05020 0.02377 -0.14662 83 3PY -0.07970 0.07742 -0.06585 0.11843 0.04351 84 3PZ 0.09312 -0.04274 -0.12311 -0.13090 -0.22735 85 4XX 0.00728 0.00404 -0.00016 -0.00709 0.00400 86 4YY 0.00275 -0.00751 0.00342 -0.01104 0.00304 87 4ZZ 0.00638 -0.00561 -0.01544 -0.00721 -0.00771 88 4XY 0.00491 -0.00612 0.00331 0.00234 0.00760 89 4XZ -0.00750 0.00765 -0.00060 0.00223 -0.00535 90 4YZ -0.00997 0.00199 0.00175 0.00397 0.00958 91 7 O 1S 0.01907 -0.00883 -0.00623 0.00295 0.00125 92 2S -0.04433 0.01992 0.01397 -0.00038 0.00146 93 2PX -0.05575 0.26047 0.14909 -0.11601 0.14262 94 2PY 0.27136 0.02103 -0.09268 -0.14300 0.32577 95 2PZ 0.09974 0.14399 0.08141 0.03490 -0.02021 96 3S -0.05159 0.02385 0.01405 -0.04235 -0.02662 97 3PX -0.03425 0.16023 0.09479 -0.06842 0.10950 98 3PY 0.16602 0.01211 -0.05624 -0.09834 0.21325 99 3PZ 0.06081 0.08995 0.05404 0.01456 -0.00643 100 4XX -0.00401 -0.01732 -0.00752 0.00769 -0.00920 101 4YY 0.00747 0.00353 -0.00180 -0.00498 0.01059 102 4ZZ -0.00023 0.01186 0.00790 0.00318 0.00270 103 4XY -0.01202 0.00422 0.00556 0.00533 -0.00760 104 4XZ -0.00188 -0.00143 -0.00111 -0.00385 0.00393 105 4YZ 0.01020 0.00546 -0.00006 -0.00500 0.00737 106 8 H 1S 0.06741 -0.11094 0.08022 -0.07534 -0.02005 107 2S 0.05886 -0.09563 0.08353 -0.09583 -0.02183 108 9 H 1S 0.10238 0.02807 0.08519 0.11195 -0.00387 109 2S 0.09691 0.03173 0.11160 0.12626 -0.00029 110 10 C 1S 0.00098 0.00027 0.01609 -0.00723 -0.00372 111 2S -0.00088 0.00199 -0.03180 0.01497 0.00769 112 2PX -0.00836 0.03845 -0.24173 0.09004 0.02733 113 2PY -0.05796 -0.11849 0.06918 -0.02711 0.02593 114 2PZ 0.03019 -0.00682 -0.04664 -0.02442 0.06687 115 3S 0.00284 0.01612 -0.13824 0.05443 0.01002 116 3PX 0.00482 0.04147 -0.13747 0.04920 0.01158 117 3PY -0.01701 -0.04245 0.04883 -0.03085 -0.00088 118 3PZ 0.01818 0.00406 -0.03533 -0.00550 0.04203 119 4XX 0.00273 0.00582 -0.00701 0.00075 0.00215 120 4YY -0.00110 -0.00216 0.00634 -0.00152 0.00103 121 4ZZ -0.00311 -0.00618 0.00491 -0.00106 -0.00225 122 4XY 0.00498 0.00901 0.00454 0.00220 -0.00757 123 4XZ 0.00070 0.00512 -0.00505 0.00460 -0.00815 124 4YZ 0.00391 0.00299 0.00670 -0.00467 0.00052 125 11 N 1S -0.00996 -0.01480 -0.00033 -0.00102 0.00002 126 2S 0.02269 0.03298 0.00125 0.00228 0.00079 127 2PX 0.03929 0.03938 0.12366 -0.03200 -0.04592 128 2PY 0.01294 0.05816 0.04146 0.00265 -0.08871 129 2PZ 0.05303 0.08053 -0.01761 0.01997 0.03527 130 3S 0.04330 0.06974 0.01194 -0.00156 -0.01696 131 3PX 0.01737 0.01793 0.07391 -0.02041 -0.02927 132 3PY 0.00713 0.03796 0.03010 -0.00554 -0.06602 133 3PZ 0.03274 0.04609 -0.00644 0.01083 0.03231 134 4XX -0.00049 0.00082 -0.01029 0.00331 0.00451 135 4YY 0.00064 0.00115 0.00664 -0.00131 -0.00289 136 4ZZ -0.00249 -0.00630 0.00230 -0.00242 0.00017 137 4XY 0.00156 0.00319 0.00270 -0.00033 -0.00249 138 4XZ -0.00068 0.00036 -0.00828 0.00271 0.00197 139 4YZ 0.00209 0.00029 0.00102 -0.00195 0.00456 140 12 H 1S -0.01186 -0.03842 0.03728 -0.02328 -0.00140 141 2S -0.01098 -0.03928 0.03750 -0.02441 0.01765 142 13 H 1S -0.02100 -0.01247 -0.07433 0.02214 0.01230 143 2S -0.02089 -0.01661 -0.06975 0.02184 0.02010 144 14 H 1S -0.00396 -0.05828 0.06900 -0.05234 0.04808 145 2S -0.00734 -0.05294 0.07528 -0.05933 0.05445 146 15 H 1S -0.04292 -0.04983 0.01424 0.01666 -0.01269 147 2S -0.04233 -0.05040 0.02563 0.02165 0.00105 148 16 H 1S -0.14785 -0.00438 -0.00888 -0.09277 0.06843 149 2S -0.14678 -0.00670 0.00557 -0.11485 0.09933 31 32 33 34 35 O O O V V Eigenvalues -- -0.29045 -0.25613 -0.24578 -0.02152 0.02215 1 1 C 1S 0.00968 -0.00997 0.00990 0.00389 0.01713 2 2S -0.02668 0.01634 -0.02238 -0.00891 -0.04573 3 2PX 0.10874 0.00084 -0.04718 -0.01185 -0.00445 4 2PY 0.05593 -0.02563 0.04499 0.08180 0.02536 5 2PZ 0.07236 0.01775 -0.03715 -0.10859 0.04693 6 3S -0.02482 0.07511 -0.05542 -0.08074 -0.02559 7 3PX 0.00247 0.02258 -0.06608 0.03469 -0.06234 8 3PY -0.02615 -0.03832 0.06745 0.10750 -0.03353 9 3PZ 0.04744 0.00370 -0.02066 -0.19982 0.06943 10 4XX -0.01266 -0.00295 0.00391 -0.00727 0.00459 11 4YY 0.00161 0.00139 -0.00261 0.00690 -0.00606 12 4ZZ 0.01287 -0.00082 -0.00077 0.00195 0.00395 13 4XY -0.00742 0.00173 0.00176 -0.00435 -0.00178 14 4XZ -0.00738 0.00645 -0.00855 0.01936 -0.00598 15 4YZ 0.00187 0.00539 -0.00574 0.00644 -0.00501 16 2 C 1S 0.01565 0.01624 0.00883 0.00876 -0.00237 17 2S -0.04042 -0.03313 -0.01675 -0.01724 0.00700 18 2PX -0.17544 0.11683 -0.00497 0.10805 -0.04880 19 2PY -0.06977 -0.01759 -0.00666 -0.02736 0.01029 20 2PZ 0.10007 -0.16851 0.21922 -0.33970 0.17432 21 3S -0.08872 -0.10626 -0.07706 -0.01846 -0.05280 22 3PX -0.07173 0.06678 -0.00244 0.16958 -0.11790 23 3PY -0.05035 -0.01595 -0.00949 -0.02675 0.04179 24 3PZ 0.05561 -0.12674 0.14724 -0.38168 0.19903 25 4XX -0.00398 0.00317 -0.00908 -0.00091 0.00129 26 4YY -0.00356 0.00209 0.00431 0.00070 0.00099 27 4ZZ 0.00601 -0.00197 0.00508 0.00286 -0.00277 28 4XY -0.00595 -0.00173 0.00543 0.00263 -0.01025 29 4XZ 0.00531 -0.00253 0.00483 0.00116 -0.00117 30 4YZ -0.00985 0.00510 -0.01155 -0.01723 0.00949 31 3 C 1S -0.01376 0.00060 -0.00248 -0.02426 -0.03490 32 2S 0.03088 -0.00209 0.00428 0.06223 0.08060 33 2PX 0.01829 0.05784 -0.08024 -0.02839 0.19014 34 2PY 0.05219 0.01144 0.03861 0.03089 0.00798 35 2PZ 0.19577 -0.14649 0.20616 0.34051 -0.21151 36 3S 0.04532 -0.00185 -0.01825 0.15555 0.42605 37 3PX -0.00507 0.00976 -0.09974 -0.06562 0.30305 38 3PY 0.02072 0.01825 0.02031 -0.00671 0.04192 39 3PZ 0.12905 -0.11421 0.15548 0.44564 -0.24900 40 4XX 0.00597 -0.00336 0.00285 -0.00459 0.00380 41 4YY -0.00858 0.00051 -0.00111 -0.00168 0.00353 42 4ZZ -0.00065 0.00319 -0.00450 0.00557 -0.00490 43 4XY -0.00358 0.00451 -0.00516 0.00628 -0.00405 44 4XZ 0.00173 0.00512 -0.00507 0.00988 0.00159 45 4YZ 0.00725 -0.00658 0.00802 -0.01422 0.00987 46 4 C 1S 0.01053 0.01632 -0.01125 -0.00488 0.00397 47 2S -0.01274 -0.03333 0.01206 0.01040 0.00636 48 2PX -0.14117 -0.07292 0.08248 -0.01149 0.01883 49 2PY -0.01954 -0.00239 -0.03189 0.05832 -0.00244 50 2PZ 0.04660 0.12331 -0.11352 0.01359 0.02001 51 3S -0.10080 -0.12124 0.15888 0.08430 -0.08639 52 3PX -0.08897 -0.04687 0.02143 0.03314 0.30351 53 3PY -0.02941 -0.02340 -0.00983 0.09590 0.07919 54 3PZ 0.06704 0.08218 -0.09007 0.09339 0.12393 55 4XX 0.00296 -0.00091 0.00450 0.01675 0.01698 56 4YY 0.00271 0.00215 -0.00619 -0.00253 0.00580 57 4ZZ -0.00394 0.00083 -0.00180 -0.01343 -0.02104 58 4XY 0.00443 -0.00290 0.00350 0.01518 0.01647 59 4XZ -0.00723 0.01125 -0.01305 -0.01654 0.00354 60 4YZ 0.00076 0.00210 -0.00338 -0.01016 0.00571 61 5 C 1S -0.00111 0.01583 -0.02235 -0.02394 0.01335 62 2S 0.00530 -0.04205 0.05797 0.05420 -0.03235 63 2PX 0.02074 0.04179 -0.05509 0.11849 0.34076 64 2PY 0.01176 0.03785 -0.03295 0.10857 0.23659 65 2PZ 0.00665 -0.06842 0.08154 0.19178 0.24840 66 3S -0.00050 -0.05324 0.07322 0.16856 -0.11166 67 3PX -0.01356 0.00850 -0.00674 0.09418 0.28295 68 3PY -0.04289 -0.03093 0.02843 0.14189 0.19741 69 3PZ 0.06574 0.01260 0.00634 0.14796 0.20572 70 4XX 0.02367 -0.00344 -0.00086 -0.01685 -0.01748 71 4YY -0.00277 0.01861 -0.01432 -0.00062 0.00248 72 4ZZ -0.02115 -0.01708 0.01523 0.01438 0.01535 73 4XY -0.02217 -0.01626 0.01429 -0.00093 -0.00788 74 4XZ 0.01495 0.01261 -0.01014 0.00274 0.00362 75 4YZ -0.00779 0.00516 -0.00424 0.00392 0.01159 76 6 O 1S -0.00810 -0.00276 0.00437 0.02616 -0.01364 77 2S 0.01541 0.00841 -0.01028 -0.04876 0.03088 78 2PX -0.24539 0.13129 -0.09792 0.00866 -0.20184 79 2PY -0.28927 -0.09506 0.07959 -0.01381 -0.13562 80 2PZ -0.12717 0.03973 0.00114 -0.14572 -0.07785 81 3S 0.08532 0.02408 -0.03139 -0.25285 0.11565 82 3PX -0.18248 0.10006 -0.07388 0.00933 -0.19596 83 3PY -0.22034 -0.07542 0.06526 0.01128 -0.13225 84 3PZ -0.08705 0.02727 0.00032 -0.16912 -0.05225 85 4XX -0.00653 0.00008 0.00051 0.01525 0.00679 86 4YY 0.01176 0.00066 -0.00001 0.00049 -0.01053 87 4ZZ -0.00987 -0.00040 0.00097 0.00061 -0.00059 88 4XY 0.00777 -0.00232 0.00042 -0.00345 -0.00438 89 4XZ -0.00696 0.00389 -0.00220 0.00531 0.00472 90 4YZ -0.00203 -0.00108 0.00000 0.00044 -0.00815 91 7 O 1S -0.00129 -0.00078 0.00116 0.00352 -0.00211 92 2S 0.00050 0.00257 -0.00467 -0.01250 0.00701 93 2PX 0.15164 -0.02725 0.01726 -0.10927 -0.22510 94 2PY -0.08309 -0.23539 0.18607 -0.11405 -0.14814 95 2PZ 0.32341 0.17921 -0.17924 -0.12973 -0.18281 96 3S 0.02418 0.00491 -0.00160 -0.00449 0.01111 97 3PX 0.10565 -0.01850 0.00732 -0.11154 -0.23055 98 3PY -0.04388 -0.16493 0.13175 -0.10848 -0.15782 99 3PZ 0.22365 0.12436 -0.12691 -0.12411 -0.18471 100 4XX -0.01118 0.00116 -0.00015 -0.00205 -0.00508 101 4YY -0.00349 -0.00567 0.00407 -0.00180 0.00199 102 4ZZ 0.01191 0.00537 -0.00546 0.00139 0.00477 103 4XY 0.00414 0.00570 -0.00452 0.00066 -0.00174 104 4XZ -0.00598 -0.00550 0.00483 -0.00003 -0.00034 105 4YZ 0.00433 -0.00175 0.00072 -0.00012 0.00397 106 8 H 1S -0.04089 0.04736 -0.04129 -0.07213 -0.04480 107 2S -0.04162 0.06920 -0.05908 -0.20846 -0.25829 108 9 H 1S -0.04502 -0.00655 -0.01678 -0.01637 -0.01564 109 2S -0.06020 0.02188 -0.00151 -0.08702 -0.10094 110 10 C 1S -0.00985 0.00579 0.01031 -0.00096 -0.00070 111 2S 0.02049 -0.02042 -0.03128 0.00249 0.00545 112 2PX 0.08832 0.02054 0.02716 0.00239 0.00483 113 2PY -0.01798 0.08626 0.07901 -0.01910 0.01284 114 2PZ -0.02123 -0.01503 -0.11028 0.01825 0.01663 115 3S 0.05143 0.02247 0.00577 -0.00197 -0.02318 116 3PX 0.05144 0.01910 0.02865 0.04277 0.01384 117 3PY -0.02390 0.03193 0.01640 -0.03644 0.04944 118 3PZ 0.00330 0.01283 -0.01723 -0.02425 0.07173 119 4XX -0.00311 -0.00117 -0.00959 0.01236 -0.00707 120 4YY -0.00065 0.01211 0.01423 -0.00291 0.00112 121 4ZZ 0.00223 -0.00842 -0.00139 -0.01007 0.00488 122 4XY -0.00140 0.00242 0.01015 -0.00613 0.00623 123 4XZ 0.00578 -0.01611 -0.00113 -0.01722 0.00991 124 4YZ -0.00673 -0.00963 -0.01962 0.01078 -0.00405 125 11 N 1S 0.00490 -0.04450 -0.04654 0.00550 -0.01616 126 2S -0.01086 0.09669 0.09841 -0.00984 0.02629 127 2PX -0.03160 -0.02438 0.00218 -0.00422 0.00453 128 2PY -0.00060 -0.28339 -0.22687 -0.01367 0.01304 129 2PZ -0.02173 0.29406 0.26531 -0.00893 0.00106 130 3S -0.02280 0.19243 0.22946 -0.05349 0.19257 131 3PX -0.02597 -0.02405 -0.01226 -0.01151 0.00299 132 3PY -0.00167 -0.23839 -0.19915 -0.00894 0.03689 133 3PZ -0.02450 0.24336 0.20889 0.00691 -0.02931 134 4XX 0.00281 0.00632 0.00220 0.00217 -0.00452 135 4YY -0.00164 -0.00688 -0.00572 -0.00037 -0.00228 136 4ZZ 0.00070 -0.01214 -0.01248 0.00087 -0.00244 137 4XY 0.00013 -0.00125 0.00067 0.00009 0.00117 138 4XZ 0.00260 -0.00059 -0.00104 -0.00110 0.00004 139 4YZ -0.00281 0.01682 0.01102 0.00279 0.00028 140 12 H 1S -0.00665 -0.04606 -0.04924 0.01160 -0.00713 141 2S -0.01982 -0.02895 -0.07235 0.01487 -0.07117 142 13 H 1S 0.02238 -0.04272 -0.04877 0.00272 -0.01237 143 2S 0.02308 -0.03781 -0.05475 0.02780 -0.10234 144 14 H 1S -0.04670 0.00722 -0.08314 0.07733 -0.04278 145 2S -0.05590 0.01000 -0.10547 0.21256 -0.16282 146 15 H 1S 0.02935 0.07126 0.13519 -0.06801 0.02890 147 2S 0.04731 0.08309 0.20300 -0.12850 0.09148 148 16 H 1S 0.06271 0.01517 -0.01666 0.04570 -0.00703 149 2S 0.07827 0.02378 -0.03347 0.13291 -0.02553 36 37 38 39 40 V V V V V Eigenvalues -- 0.06796 0.10136 0.10905 0.11965 0.12948 1 1 C 1S 0.02085 0.01096 -0.12288 0.01838 0.04140 2 2S -0.04371 0.00982 0.23861 -0.01988 -0.05775 3 2PX 0.07414 -0.01328 0.06440 -0.12007 -0.10572 4 2PY 0.03082 0.15474 0.13950 0.09585 0.14322 5 2PZ -0.04368 -0.27994 -0.03668 0.16745 0.13059 6 3S -0.34123 -0.51178 1.50338 -0.16810 -0.51473 7 3PX 0.09147 -0.16978 0.12228 -0.44201 -0.07451 8 3PY 0.13637 0.64267 0.41088 0.39025 0.47956 9 3PZ -0.10683 -0.58201 0.03940 0.39216 0.36598 10 4XX 0.00392 -0.00023 -0.00340 0.00489 0.00446 11 4YY -0.00011 0.01384 0.00475 -0.01507 -0.00880 12 4ZZ -0.00261 -0.01241 -0.01266 0.00928 0.01085 13 4XY 0.00105 -0.01814 -0.00690 -0.00774 0.00055 14 4XZ 0.00611 0.01016 0.00939 -0.00250 -0.00179 15 4YZ 0.00269 -0.00784 0.00169 -0.01741 -0.01316 16 2 C 1S -0.00374 0.03341 0.01304 0.01156 -0.00397 17 2S 0.02906 -0.06925 0.02472 -0.05981 -0.01863 18 2PX 0.04537 -0.11337 -0.07618 -0.03481 0.01287 19 2PY 0.03356 0.01293 -0.07588 0.01572 0.07514 20 2PZ -0.01666 0.10657 0.00062 -0.07722 -0.02985 21 3S 0.02270 -0.27173 -0.10888 0.02584 0.09405 22 3PX 0.29090 -0.03331 -0.01661 0.01159 0.35444 23 3PY -0.09659 0.09435 -0.23392 0.01304 0.15499 24 3PZ 0.05899 0.16902 -0.06254 -0.04417 -0.07701 25 4XX -0.00298 0.00153 0.00784 -0.02284 -0.01266 26 4YY 0.01298 0.01468 0.01633 0.00989 0.00493 27 4ZZ -0.00604 -0.00985 -0.00567 0.00992 0.00243 28 4XY -0.01616 0.00202 0.01371 0.00547 -0.00652 29 4XZ -0.00430 -0.01657 -0.00159 0.00428 0.00399 30 4YZ -0.00711 -0.00402 -0.00351 0.00924 0.00095 31 3 C 1S -0.03382 -0.03300 0.01048 -0.03631 -0.03905 32 2S 0.09248 0.06095 0.02287 0.05264 0.03083 33 2PX -0.02706 0.02598 -0.10800 -0.04633 0.03802 34 2PY 0.01751 -0.00840 -0.03116 -0.11128 -0.00353 35 2PZ -0.00492 -0.06394 -0.00606 -0.05598 0.01834 36 3S 0.09813 0.31311 -0.23718 0.47172 0.46682 37 3PX -0.00570 -0.16490 -0.24274 -0.20357 0.02962 38 3PY -0.21227 -0.09194 -0.14941 -0.33256 -0.00837 39 3PZ 0.05958 -0.15915 -0.00193 -0.21203 -0.10925 40 4XX -0.00935 0.00224 0.01853 -0.00346 -0.01491 41 4YY 0.00284 -0.00895 -0.00478 -0.01340 -0.00968 42 4ZZ 0.00096 -0.00108 -0.00243 0.00890 0.00822 43 4XY 0.00300 0.00805 -0.00609 -0.00229 -0.00025 44 4XZ -0.00641 -0.00397 0.00392 0.00817 0.00384 45 4YZ -0.00302 0.00561 0.00027 0.00579 0.00578 46 4 C 1S 0.01374 -0.03848 -0.06543 -0.03704 0.01985 47 2S -0.04560 0.02115 0.10668 0.04135 -0.03223 48 2PX 0.02010 -0.11201 0.08163 0.02122 -0.02245 49 2PY 0.07873 0.22169 -0.11513 0.02980 0.09076 50 2PZ 0.00287 0.03943 0.01242 0.19363 0.16396 51 3S -0.01779 0.76228 1.03410 0.76308 -0.11648 52 3PX -0.05510 -0.37265 0.24605 -0.11027 -0.17605 53 3PY 0.24254 0.64970 -0.37092 0.13267 0.27597 54 3PZ -0.12292 -0.08373 -0.07676 0.57047 0.51367 55 4XX 0.00003 -0.00589 -0.00544 -0.00496 0.00518 56 4YY -0.00322 -0.00818 0.01461 -0.00282 -0.01017 57 4ZZ 0.00449 0.00749 -0.01102 0.00379 0.00979 58 4XY 0.00376 0.01134 -0.00726 0.00646 0.01315 59 4XZ 0.00481 0.01365 0.00311 -0.01349 -0.01329 60 4YZ -0.00099 -0.00838 -0.00428 0.01033 0.01038 61 5 C 1S -0.00441 -0.02470 0.04628 -0.03308 -0.06182 62 2S 0.00792 0.04171 -0.05302 0.05265 0.08970 63 2PX -0.06284 -0.07237 0.06824 -0.07854 -0.10958 64 2PY -0.02993 0.10144 0.02842 -0.03834 -0.03485 65 2PZ -0.05024 -0.08552 -0.09415 0.02769 0.06376 66 3S -0.01393 0.16645 -0.64307 0.36681 0.86524 67 3PX -0.01224 -0.06093 0.18889 -0.34528 -0.28727 68 3PY -0.02949 0.15969 0.01707 -0.02548 -0.06800 69 3PZ -0.07140 -0.12287 -0.24714 0.16247 0.16611 70 4XX 0.00238 0.00282 -0.00576 -0.00622 -0.00150 71 4YY -0.00560 -0.00823 0.01017 -0.00125 -0.00839 72 4ZZ -0.00096 -0.00177 0.00789 -0.00270 -0.00181 73 4XY 0.00051 0.00325 0.00156 0.00263 0.00445 74 4XZ 0.00275 0.00090 -0.00202 0.00321 0.00814 75 4YZ 0.00211 0.00745 -0.01249 0.00185 0.00854 76 6 O 1S 0.00919 0.05559 0.02204 -0.02177 -0.00494 77 2S -0.01418 -0.10928 -0.02840 0.02397 0.00604 78 2PX 0.01559 0.10744 0.14402 -0.06207 -0.10291 79 2PY 0.02625 0.06974 -0.07730 0.02555 0.06754 80 2PZ -0.02326 -0.09963 -0.14029 0.12059 0.08821 81 3S -0.09094 -0.53913 -0.21129 0.27632 0.05605 82 3PX 0.03404 0.11845 0.22277 -0.13342 -0.18120 83 3PY 0.02455 0.12298 -0.15292 0.01311 0.08672 84 3PZ -0.03336 -0.15898 -0.20022 0.19297 0.12170 85 4XX -0.00047 0.01602 0.01438 -0.00994 -0.00240 86 4YY 0.00675 0.01194 0.00605 -0.00833 0.00228 87 4ZZ 0.00391 0.00366 0.01308 -0.00874 -0.00420 88 4XY 0.00080 -0.00788 -0.00693 -0.00441 -0.00070 89 4XZ 0.00055 -0.00066 -0.00926 0.00081 0.00454 90 4YZ 0.00328 0.00653 0.00261 -0.00282 0.00188 91 7 O 1S 0.00097 0.00228 -0.00207 -0.00373 0.00991 92 2S 0.00154 -0.00589 -0.00097 -0.01153 -0.01886 93 2PX 0.03178 0.03019 -0.00332 0.04728 0.06560 94 2PY 0.01052 -0.08590 -0.02870 0.03178 0.01645 95 2PZ 0.03568 0.07621 0.04250 0.00438 -0.02140 96 3S -0.02757 -0.01751 0.01197 0.15676 -0.08065 97 3PX 0.03689 0.03388 -0.02175 0.02395 0.10158 98 3PY 0.01016 -0.09080 -0.03250 0.07122 0.02885 99 3PZ 0.03354 0.08034 0.06269 0.02603 -0.04473 100 4XX 0.00340 0.00208 -0.00339 -0.00274 0.00358 101 4YY 0.00023 0.00005 0.00015 -0.00696 0.00069 102 4ZZ 0.00038 -0.00178 -0.00262 -0.00543 0.00313 103 4XY -0.00002 -0.00031 -0.00260 -0.00096 0.00298 104 4XZ 0.00041 0.00228 -0.00328 -0.00230 0.00358 105 4YZ -0.00050 0.00112 -0.00276 0.00325 0.00213 106 8 H 1S 0.02734 0.05053 -0.02916 -0.04394 -0.02010 107 2S 0.24715 0.21066 -0.72505 -0.88692 -0.29322 108 9 H 1S 0.01166 -0.01528 -0.02374 -0.03926 -0.02992 109 2S -0.26146 -0.31286 -0.21918 -0.75436 -0.23344 110 10 C 1S -0.03522 0.04996 -0.03248 0.06463 -0.06355 111 2S 0.03243 -0.07608 0.02576 -0.09373 0.06494 112 2PX 0.02702 -0.01778 -0.07912 0.07681 -0.11537 113 2PY 0.17155 -0.07684 0.04868 -0.02659 0.11156 114 2PZ 0.03096 0.14346 0.05774 -0.11812 0.04886 115 3S 0.70315 -0.70804 0.64062 -0.96048 1.20018 116 3PX 0.23478 0.09676 -0.24841 0.33852 -0.20851 117 3PY 0.46630 -0.13853 0.12843 -0.03214 0.16510 118 3PZ 0.21801 0.45609 0.22025 -0.33015 0.13546 119 4XX -0.00094 -0.00280 -0.00323 0.00452 0.00955 120 4YY -0.00308 0.00528 -0.00069 0.00781 -0.01144 121 4ZZ -0.00856 0.00521 -0.00387 -0.00071 -0.01001 122 4XY 0.01238 0.01048 -0.00607 -0.00244 0.00489 123 4XZ 0.00784 0.01031 0.00155 -0.00221 -0.00207 124 4YZ 0.00867 -0.00601 -0.00577 0.00969 -0.00003 125 11 N 1S -0.10904 -0.00484 0.00576 -0.03764 0.03756 126 2S 0.15654 -0.00395 -0.01283 0.04523 -0.03222 127 2PX -0.06199 0.03862 -0.03961 0.06784 -0.13231 128 2PY 0.03906 0.09271 -0.02652 -0.01101 0.05903 129 2PZ -0.14632 0.02447 -0.04097 -0.04936 0.15794 130 3S 1.51695 0.10727 -0.04348 0.57751 -0.66430 131 3PX -0.14242 0.08876 -0.05536 0.19207 -0.35330 132 3PY 0.12007 0.23450 -0.09558 0.06615 0.07481 133 3PZ -0.36439 0.04100 -0.10941 -0.06584 0.30461 134 4XX -0.02793 -0.00654 -0.00246 -0.00042 0.00475 135 4YY -0.02395 -0.00274 0.00007 -0.01449 0.02446 136 4ZZ -0.02224 0.00190 0.00304 -0.01297 0.00736 137 4XY -0.00121 -0.00195 -0.00238 0.00067 -0.00426 138 4XZ 0.00137 0.00220 0.00458 -0.00552 0.00051 139 4YZ 0.00218 -0.00166 0.00118 -0.00381 0.00663 140 12 H 1S -0.04988 0.01810 0.00616 -0.04899 0.07583 141 2S -0.84199 0.17967 -0.05875 -0.53618 1.04349 142 13 H 1S -0.07103 -0.00123 -0.00159 0.00812 -0.03412 143 2S -0.98426 0.04350 -0.09140 0.04892 -0.29987 144 14 H 1S -0.01224 -0.05250 -0.01352 0.05766 -0.03629 145 2S -0.49260 -0.09319 -0.64623 1.02746 -0.90638 146 15 H 1S -0.02296 0.03855 0.01476 -0.02624 -0.03485 147 2S -0.51033 0.89510 -0.06717 0.02490 -0.49675 148 16 H 1S 0.01019 -0.03590 -0.03431 -0.07212 -0.02788 149 2S 0.13271 0.04865 -1.24575 -0.61314 -0.50220 41 42 43 44 45 V V V V V Eigenvalues -- 0.14323 0.14495 0.16539 0.17729 0.18643 1 1 C 1S -0.05234 0.01716 -0.03621 0.02714 0.02849 2 2S 0.10915 -0.00854 0.03698 -0.07111 -0.08465 3 2PX 0.05628 -0.17730 -0.05478 0.28513 0.00334 4 2PY 0.07482 0.06438 0.20663 0.15600 -0.03510 5 2PZ 0.05301 -0.10522 0.12498 -0.08282 0.13824 6 3S 0.35262 -0.24945 0.80309 -0.13562 -0.13110 7 3PX 0.36481 -0.52527 -0.12382 0.81505 0.29665 8 3PY 0.39346 0.19188 0.62604 0.22458 -0.13636 9 3PZ 0.37277 -0.22998 0.40674 -0.22010 0.22940 10 4XX -0.00094 -0.00756 -0.01566 0.02425 0.00252 11 4YY -0.01347 0.01681 0.00748 -0.00237 -0.01314 12 4ZZ -0.00409 -0.00123 -0.00186 -0.01123 0.01182 13 4XY 0.00268 -0.00693 0.00288 0.01514 0.01449 14 4XZ 0.00443 -0.00722 -0.00431 0.01235 0.00525 15 4YZ 0.00434 -0.00531 -0.00671 -0.00471 -0.00188 16 2 C 1S -0.00282 0.05199 0.01242 -0.06689 -0.04334 17 2S -0.03869 -0.03509 -0.02858 0.10053 0.05882 18 2PX -0.00055 -0.03493 -0.02325 0.11810 0.10161 19 2PY 0.04392 -0.04586 -0.11670 0.13749 0.01778 20 2PZ 0.03705 0.03392 -0.00763 0.15878 -0.09247 21 3S 0.69912 -0.79945 -0.29904 0.73104 0.74882 22 3PX 0.44765 -0.25018 -0.17780 0.05016 0.20039 23 3PY -0.06614 -0.16591 -0.17815 0.43904 0.02788 24 3PZ 0.08575 0.04156 -0.15359 0.26713 -0.32486 25 4XX 0.00306 0.01301 0.00300 -0.01609 0.00885 26 4YY 0.00243 0.01369 -0.00650 -0.00433 -0.00840 27 4ZZ -0.00321 -0.00298 0.00176 0.00312 -0.00524 28 4XY 0.00165 -0.00046 -0.00475 -0.01974 -0.00219 29 4XZ 0.00202 0.01055 0.00918 -0.00291 -0.00306 30 4YZ -0.00140 0.00351 0.00087 -0.01048 0.00020 31 3 C 1S -0.07180 0.01689 0.05248 -0.01349 0.01116 32 2S 0.11355 0.00504 -0.11407 -0.01873 -0.04138 33 2PX 0.08361 -0.02839 0.08786 0.15537 0.06360 34 2PY -0.14026 0.09194 0.22697 0.14417 0.02148 35 2PZ 0.03087 -0.07025 -0.01062 0.06031 0.04175 36 3S 0.63174 -0.37168 -0.79611 0.46083 -0.08245 37 3PX 0.13292 -0.20211 0.40450 0.67974 0.39766 38 3PY -0.76962 0.28808 0.83208 0.64241 0.08362 39 3PZ 0.16230 -0.15437 0.08718 -0.00495 0.15761 40 4XX -0.01474 0.00655 -0.00329 -0.01101 -0.00994 41 4YY -0.00956 0.00179 0.00244 0.01095 0.00563 42 4ZZ 0.00133 0.00031 -0.00035 -0.00560 0.00340 43 4XY -0.00724 0.01359 0.00201 -0.00879 -0.00567 44 4XZ -0.01012 0.00564 0.00471 -0.00843 0.00142 45 4YZ -0.00065 0.00692 0.00363 0.00349 -0.00642 46 4 C 1S 0.10322 -0.04266 0.03900 0.00318 0.03012 47 2S -0.19409 0.05115 -0.04381 0.01815 -0.04166 48 2PX 0.01217 -0.11702 -0.16823 0.16805 0.06580 49 2PY 0.07923 0.06862 0.02781 0.04880 -0.04045 50 2PZ -0.11493 0.02863 -0.00166 0.12020 0.16569 51 3S -1.11518 0.66579 -0.71122 -0.22289 -0.50459 52 3PX -0.19187 -0.36725 -0.29188 0.83708 0.28523 53 3PY 0.31214 0.25578 0.07500 0.09299 -0.15193 54 3PZ -0.58733 -0.02713 -0.11809 0.46890 0.57397 55 4XX 0.00552 0.00503 0.00754 0.00019 0.00073 56 4YY 0.01310 -0.01832 -0.00699 0.00241 -0.00287 57 4ZZ -0.00104 0.00833 0.00612 -0.00593 0.00046 58 4XY 0.01098 -0.00125 -0.00112 0.01484 0.00197 59 4XZ 0.00057 0.00224 -0.01047 0.00950 -0.00930 60 4YZ 0.00483 -0.00760 0.00259 0.00976 0.01141 61 5 C 1S -0.02319 -0.01719 -0.05615 0.00839 -0.03250 62 2S -0.00079 0.07460 0.09849 -0.05541 0.02309 63 2PX -0.02493 -0.02285 -0.02799 -0.04156 -0.04986 64 2PY -0.00818 0.04929 0.05126 -0.00710 -0.05976 65 2PZ -0.00564 0.03782 0.08153 -0.15168 0.02134 66 3S 0.40206 -0.03693 0.76403 0.13856 0.69931 67 3PX 0.20780 -0.00888 0.08274 -0.02262 -0.14599 68 3PY -0.07502 0.05556 -0.01117 -0.01253 -0.11172 69 3PZ -0.10421 0.09369 0.07491 -0.37153 0.02145 70 4XX -0.00194 0.00321 -0.00029 -0.00237 -0.00313 71 4YY -0.00825 -0.00570 -0.00441 -0.00419 0.00293 72 4ZZ -0.00180 -0.00006 -0.00179 0.00995 -0.00187 73 4XY 0.00332 0.00387 0.00874 -0.00095 0.00032 74 4XZ 0.00809 -0.00010 0.00831 0.00739 0.01053 75 4YZ 0.00794 0.00157 0.00619 0.00231 0.00383 76 6 O 1S 0.01954 0.00098 0.01604 0.03446 -0.00402 77 2S -0.04641 0.00052 -0.04038 -0.04389 0.01075 78 2PX -0.00795 -0.02305 -0.06273 0.00947 -0.05237 79 2PY 0.04584 0.02578 0.05044 -0.01476 0.02435 80 2PZ -0.07284 0.00948 -0.00381 -0.09013 0.08228 81 3S -0.14404 0.02932 -0.11634 -0.48717 -0.01938 82 3PX -0.05458 0.01669 -0.12252 0.04349 -0.11944 83 3PY 0.03053 0.01118 0.04271 0.02773 0.08277 84 3PZ -0.11015 0.05485 -0.02541 -0.17928 0.06083 85 4XX 0.00392 0.00399 0.00487 0.00504 -0.00256 86 4YY -0.00021 0.00994 0.00251 0.01040 -0.00313 87 4ZZ 0.00496 -0.00443 -0.00298 0.02122 -0.00251 88 4XY 0.00478 -0.00828 -0.00553 0.00199 0.00648 89 4XZ -0.00191 -0.00363 0.00196 0.00321 0.01174 90 4YZ 0.00281 -0.00171 0.00212 0.01536 0.00443 91 7 O 1S 0.01883 -0.00422 0.02119 0.01178 0.01442 92 2S -0.01154 -0.00167 -0.03594 -0.00603 -0.01855 93 2PX 0.02977 -0.01317 0.03344 0.06275 0.05745 94 2PY -0.01086 -0.03009 -0.03792 -0.01424 0.02981 95 2PZ -0.01892 -0.00248 -0.06012 0.06727 -0.02611 96 3S -0.35190 0.09670 -0.28725 -0.22472 -0.19836 97 3PX 0.10610 -0.05096 0.09175 0.13758 0.12470 98 3PY -0.06035 -0.00739 -0.07274 -0.05590 0.01069 99 3PZ -0.07838 0.00616 -0.11509 0.05787 -0.05939 100 4XX 0.00957 -0.00135 0.00254 0.00661 0.00496 101 4YY 0.01048 -0.00356 0.00610 0.00648 0.00416 102 4ZZ 0.01020 -0.00416 0.00637 0.00613 0.00698 103 4XY 0.00395 -0.00219 0.00423 0.00206 0.00477 104 4XZ 0.00642 -0.00216 0.00586 0.00616 0.00409 105 4YZ -0.00241 0.00267 0.00020 -0.00359 -0.00095 106 8 H 1S 0.02552 0.03202 0.00488 -0.01848 -0.04336 107 2S 1.30304 0.01595 0.62447 -0.78894 -0.59865 108 9 H 1S -0.07345 0.03780 0.04778 0.01156 0.01274 109 2S -1.12693 0.42341 1.49853 0.78263 0.30670 110 10 C 1S -0.01704 -0.07653 0.01180 0.02268 0.01577 111 2S 0.02354 0.11519 0.00551 -0.03482 -0.00231 112 2PX 0.01060 0.02752 0.07691 0.04598 -0.13075 113 2PY -0.01849 0.09567 -0.07555 0.08513 -0.05225 114 2PZ -0.04471 -0.07415 -0.00053 -0.15953 0.32927 115 3S 0.38259 1.15766 -0.38727 -0.35259 -0.27546 116 3PX -0.07066 -0.02826 0.14067 0.13153 -0.60921 117 3PY -0.10782 0.58138 -0.17807 0.21402 -0.07587 118 3PZ -0.07013 -0.14947 -0.02614 -0.49941 0.89876 119 4XX -0.00350 -0.01459 -0.00269 0.00518 0.00154 120 4YY 0.00217 0.00725 0.00026 -0.00273 0.00767 121 4ZZ 0.00088 -0.00704 0.00615 -0.00042 -0.00327 122 4XY -0.00461 -0.00882 -0.00270 0.01473 -0.00232 123 4XZ -0.00046 0.00273 -0.00489 0.00837 -0.00012 124 4YZ 0.00013 0.00245 0.00255 0.00805 0.00168 125 11 N 1S 0.02028 0.02537 -0.01836 -0.00417 -0.00881 126 2S -0.01058 -0.04726 0.01214 0.03193 0.02307 127 2PX 0.12300 0.19848 -0.08100 0.12692 0.17887 128 2PY -0.11597 -0.11913 0.02157 0.02155 -0.06535 129 2PZ 0.00346 -0.06135 -0.07647 0.09337 -0.09725 130 3S -0.40229 -0.27068 0.36456 -0.10546 0.08490 131 3PX 0.23688 0.56428 -0.15729 0.23177 0.46085 132 3PY -0.24698 -0.34287 0.03957 0.03700 -0.17713 133 3PZ -0.05850 -0.09378 -0.12269 0.24722 -0.36562 134 4XX 0.01044 0.01152 -0.00242 0.00159 -0.00709 135 4YY 0.00419 0.00277 -0.01177 0.01115 -0.00533 136 4ZZ 0.00928 -0.00190 -0.00695 -0.00402 0.01436 137 4XY 0.00724 0.00905 -0.00073 0.00228 0.00022 138 4XZ -0.00563 0.00047 0.00431 -0.01428 0.00214 139 4YZ 0.00252 -0.00022 -0.00372 -0.00203 0.00640 140 12 H 1S -0.00323 -0.05811 -0.03403 0.00348 -0.02169 141 2S -0.28447 -0.62030 -0.18922 0.10415 -0.73658 142 13 H 1S 0.02055 0.08592 0.00260 -0.00547 0.02286 143 2S 0.62674 1.07346 -0.39830 0.39664 0.58735 144 14 H 1S 0.00885 -0.02153 0.04411 -0.00960 -0.01739 145 2S 0.00996 -0.56686 0.39781 0.51373 -1.05714 146 15 H 1S -0.00377 -0.04064 0.00999 -0.04291 0.03094 147 2S -0.13959 -1.05339 0.23415 -0.58308 1.17774 148 16 H 1S -0.04221 0.01477 -0.03441 -0.02736 0.00680 149 2S -0.86913 0.15680 -1.24034 -0.09633 0.03497 46 47 48 49 50 V V V V V Eigenvalues -- 0.21220 0.24866 0.25770 0.31038 0.32718 1 1 C 1S 0.00123 -0.00828 -0.05620 0.02819 0.03953 2 2S -0.03017 0.06950 0.04261 -0.04473 0.02271 3 2PX 0.12635 -0.15415 0.05110 -0.04109 0.14151 4 2PY 0.00934 -0.00459 -0.20759 -0.08033 0.11455 5 2PZ 0.17613 -0.00390 -0.08456 0.26191 0.03216 6 3S 0.24395 -0.42622 0.81151 -0.57842 -1.49904 7 3PX -0.12610 -0.26760 0.40468 0.13248 1.38268 8 3PY 0.23690 0.30592 -0.75752 0.33938 0.77665 9 3PZ 0.44133 -0.07425 -0.42309 0.44204 0.16286 10 4XX 0.00417 -0.01197 -0.01496 0.00226 0.01037 11 4YY -0.00583 0.01244 -0.00357 -0.00180 -0.00069 12 4ZZ -0.00358 0.00043 0.00302 0.00609 0.00542 13 4XY 0.00067 0.00656 0.00727 0.00635 0.02481 14 4XZ 0.00203 -0.00809 -0.00337 -0.00926 0.00451 15 4YZ 0.00683 0.00062 -0.01224 0.00561 0.00700 16 2 C 1S 0.03564 0.09588 0.04816 -0.00087 0.01174 17 2S -0.03849 -0.11266 -0.10792 -0.01405 -0.02360 18 2PX 0.12130 0.24894 0.03822 0.11115 0.19520 19 2PY 0.05317 -0.16557 -0.04504 0.01000 0.31897 20 2PZ -0.06431 0.09330 0.08276 0.02147 0.10038 21 3S -0.75731 -1.62919 -0.93974 0.20923 -0.47565 22 3PX 0.06940 1.61227 0.32542 0.93622 1.64397 23 3PY 0.07980 -0.65360 -0.16152 -0.07247 1.61765 24 3PZ -0.28211 0.63337 0.35217 0.12450 0.50409 25 4XX -0.00974 0.02272 -0.00064 -0.00075 -0.00141 26 4YY 0.02338 -0.00512 -0.00080 -0.00436 -0.00314 27 4ZZ -0.00378 -0.00422 -0.00669 0.00286 0.00176 28 4XY -0.02233 -0.00982 0.00936 -0.00299 -0.00189 29 4XZ 0.00139 0.01427 0.00550 0.00248 -0.00975 30 4YZ -0.00403 -0.00670 -0.00314 0.00509 -0.00282 31 3 C 1S -0.02001 -0.04646 0.00918 0.01662 -0.00741 32 2S 0.06388 0.14193 -0.09646 0.02883 0.01696 33 2PX -0.09503 0.07407 -0.19367 -0.05051 -0.12436 34 2PY 0.12192 0.07490 -0.04681 -0.01241 0.01950 35 2PZ 0.01600 0.04651 -0.00840 -0.00612 -0.12759 36 3S 0.14909 0.05450 0.06669 -0.65720 0.20579 37 3PX -0.36589 0.33443 -0.33765 -0.41572 -1.62420 38 3PY 0.29400 -0.25554 -0.17132 -0.37236 0.25478 39 3PZ 0.08505 0.09538 -0.34666 0.11893 -0.56352 40 4XX -0.00133 -0.01916 -0.00059 0.01238 0.00535 41 4YY -0.00190 0.02738 -0.01059 0.00804 0.00252 42 4ZZ 0.00116 -0.00445 -0.00619 -0.00352 -0.00017 43 4XY 0.01112 0.00441 0.00332 0.00225 0.02651 44 4XZ 0.00188 -0.00816 0.00646 -0.00829 0.00344 45 4YZ -0.00265 0.00274 0.01108 -0.01299 0.01148 46 4 C 1S 0.00195 0.01127 0.03198 -0.03582 -0.01275 47 2S -0.02167 -0.04372 -0.06233 0.08550 0.00411 48 2PX -0.00398 0.21776 -0.15160 0.14937 -0.17356 49 2PY -0.05635 0.09991 -0.17261 -0.14309 -0.24547 50 2PZ -0.12716 0.06014 0.16613 -0.19161 0.01834 51 3S 0.06025 0.34298 -0.23386 0.53316 0.56295 52 3PX -0.12092 0.73118 -0.01405 -0.02009 -1.14756 53 3PY -0.06943 0.46256 -0.71607 -0.36479 -0.47845 54 3PZ -0.47154 -0.04334 0.49775 -0.36031 0.12730 55 4XX 0.00589 0.02511 -0.00702 -0.00803 0.00793 56 4YY 0.00329 -0.01235 0.00575 0.01386 -0.01922 57 4ZZ -0.00672 -0.00297 -0.00704 -0.00046 0.01433 58 4XY -0.00652 -0.00731 -0.02230 0.00184 -0.00090 59 4XZ -0.00262 0.01106 -0.01084 0.02646 -0.00572 60 4YZ -0.00080 0.00212 0.00190 -0.01670 0.00044 61 5 C 1S 0.03618 0.03347 -0.07095 -0.03106 -0.01334 62 2S -0.03721 -0.01214 0.01842 0.09771 0.02965 63 2PX 0.03434 -0.03731 0.07610 -0.10530 0.00368 64 2PY -0.08203 -0.08954 0.08148 0.51982 -0.14417 65 2PZ 0.04395 -0.07026 -0.03577 -0.27149 0.18258 66 3S -0.74533 -0.74603 2.01267 -0.08008 0.16789 67 3PX 0.02333 0.14310 0.84397 -0.81223 -0.33683 68 3PY -0.06104 -0.23285 -0.25994 1.31082 0.05975 69 3PZ 0.17472 -0.26630 -0.63101 0.00494 0.63741 70 4XX -0.00403 -0.00306 0.00931 0.00607 -0.00325 71 4YY 0.00431 0.00071 0.00558 -0.02142 0.01256 72 4ZZ -0.00135 0.00739 -0.00670 0.00870 -0.01271 73 4XY -0.00579 -0.00560 0.01282 0.01667 -0.00277 74 4XZ -0.00458 0.00654 0.01605 -0.00884 0.00804 75 4YZ -0.00673 -0.00465 0.00753 0.00857 -0.00820 76 6 O 1S -0.03632 -0.02361 0.05261 0.04894 0.00327 77 2S 0.06091 0.04563 -0.10658 -0.07958 0.02577 78 2PX 0.01622 0.05284 -0.09292 -0.25447 0.02294 79 2PY -0.08355 -0.05524 0.09581 0.24001 -0.09849 80 2PZ 0.01533 0.05913 -0.00352 0.07379 -0.08774 81 3S 0.46499 0.35863 -0.58968 -0.78331 -0.23246 82 3PX 0.02303 0.10349 -0.10486 -0.42760 0.00859 83 3PY -0.20385 -0.16523 0.25482 0.48185 -0.08622 84 3PZ 0.04805 0.11689 -0.05480 0.01796 -0.24833 85 4XX -0.01567 -0.00792 0.01533 0.01399 0.00553 86 4YY -0.00793 0.00406 -0.00364 0.02720 0.00431 87 4ZZ -0.00283 -0.00389 0.00784 -0.00130 0.00934 88 4XY -0.00012 -0.00230 0.00954 -0.01450 0.00968 89 4XZ 0.00058 -0.00513 0.00266 0.01294 0.01021 90 4YZ -0.00773 -0.00136 0.00904 0.00616 0.00564 91 7 O 1S -0.01929 -0.00408 0.08600 -0.03561 -0.01748 92 2S 0.02248 0.01791 -0.10409 0.01124 0.02014 93 2PX -0.04787 0.01186 0.10598 -0.01766 -0.02032 94 2PY 0.05814 0.05277 -0.09187 -0.18949 0.03236 95 2PZ -0.01796 0.02370 -0.08778 0.14946 -0.05156 96 3S 0.31167 -0.01394 -1.55838 0.88628 0.41559 97 3PX -0.13991 0.00772 0.50022 -0.23315 -0.14119 98 3PY 0.10807 0.07225 -0.34177 -0.18928 0.12220 99 3PZ 0.02455 0.04911 -0.34512 0.37219 -0.02786 100 4XX -0.00482 0.00645 0.01336 -0.01134 -0.00047 101 4YY -0.00985 -0.00105 0.03986 -0.01163 -0.01145 102 4ZZ -0.00624 0.00195 0.03183 -0.03521 -0.00007 103 4XY -0.00409 -0.00258 0.02067 -0.02166 -0.00004 104 4XZ -0.00864 -0.00313 0.02736 0.00204 -0.01309 105 4YZ 0.00006 -0.00323 -0.00969 0.01430 0.00387 106 8 H 1S 0.00031 0.04060 -0.04629 0.06431 0.04279 107 2S 0.46499 -0.36746 -0.43236 0.02155 0.12768 108 9 H 1S -0.00754 0.05483 -0.01783 0.02744 0.08740 109 2S 0.11929 -0.13347 -0.35886 -0.19319 -0.27986 110 10 C 1S 0.04975 -0.09936 -0.01644 -0.01888 -0.04542 111 2S -0.06837 0.10905 0.00081 -0.00444 -0.01760 112 2PX 0.17970 0.20233 0.13985 0.00517 -0.04585 113 2PY 0.18491 -0.21502 0.07124 0.00875 -0.07008 114 2PZ 0.18057 0.08563 0.03126 0.01688 -0.01884 115 3S -0.81233 2.09606 0.40986 0.67678 1.42661 116 3PX 0.74998 1.39804 0.80196 0.35805 0.11345 117 3PY 0.91441 -0.95759 0.10127 -0.29841 -1.58455 118 3PZ 0.59378 0.53558 0.13860 0.22530 0.08776 119 4XX 0.00039 -0.02400 -0.01613 -0.00209 0.00528 120 4YY 0.01765 -0.00295 0.00822 -0.00250 -0.02328 121 4ZZ -0.01791 0.01471 0.00111 0.00120 0.01697 122 4XY 0.03017 0.01136 0.00775 0.00556 0.02223 123 4XZ 0.00039 -0.02306 -0.00362 -0.00630 -0.00056 124 4YZ 0.01856 0.00336 0.00157 0.00625 0.00955 125 11 N 1S -0.04060 0.02595 -0.01091 0.00356 0.02476 126 2S 0.05045 -0.02149 0.00931 0.00327 0.00044 127 2PX 0.19986 -0.02753 0.02240 0.01598 -0.00954 128 2PY 0.26098 -0.02952 0.09159 0.00845 -0.04446 129 2PZ 0.15627 -0.01834 0.02904 -0.00116 -0.09297 130 3S 0.70266 -0.43307 0.21849 -0.11924 -0.82508 131 3PX 0.59825 -0.36453 0.07539 -0.05693 -0.35108 132 3PY 0.72629 -0.06222 0.25263 -0.02042 -0.50875 133 3PZ 0.42019 -0.16458 0.13138 -0.04817 -0.33251 134 4XX -0.00162 0.01852 0.00708 0.00253 -0.00464 135 4YY -0.00839 -0.00865 -0.01002 -0.00101 0.00547 136 4ZZ -0.01454 0.01442 -0.00656 0.00285 0.01474 137 4XY -0.00761 0.01955 -0.00088 0.00119 -0.00012 138 4XZ -0.00795 0.00850 0.00214 -0.00119 -0.00426 139 4YZ -0.00330 0.00415 -0.00495 -0.00078 -0.00723 140 12 H 1S 0.02550 -0.00512 -0.00933 -0.00002 -0.03330 141 2S 0.40565 0.05273 0.14736 -0.01640 -0.31231 142 13 H 1S 0.05416 0.03490 0.04940 0.00799 -0.02073 143 2S 0.45812 0.06494 0.06621 0.05906 0.02499 144 14 H 1S -0.03251 0.07277 0.01827 0.02988 0.05442 145 2S -0.21991 0.13992 0.12249 -0.03825 0.16210 146 15 H 1S -0.03198 0.06084 0.02314 0.00015 0.02561 147 2S 0.02894 0.24384 -0.20404 0.08581 0.44902 148 16 H 1S -0.00537 0.02884 -0.03707 0.01237 0.03164 149 2S -0.54411 -0.05779 0.55803 -0.30983 -0.32625 51 52 53 54 55 V V V V V Eigenvalues -- 0.34779 0.45358 0.47205 0.50571 0.51905 1 1 C 1S 0.03335 -0.06579 0.00699 0.04493 -0.02474 2 2S -0.09471 0.12708 -0.15422 -0.10418 0.02815 3 2PX -0.07490 -0.09256 0.42683 -0.35629 0.09295 4 2PY 0.05636 0.05042 -0.07037 0.03158 0.05662 5 2PZ 0.12265 -0.26095 0.04231 0.09879 -0.23321 6 3S -0.22836 2.17069 0.24515 -1.68649 -0.05531 7 3PX -0.25925 -0.17642 -0.64095 0.81997 -0.26325 8 3PY -0.29269 -1.90241 0.13193 1.37556 -0.08948 9 3PZ 0.31453 0.16778 0.18920 0.05768 0.41232 10 4XX -0.00363 0.00480 0.00931 -0.00020 0.00642 11 4YY -0.00396 -0.01801 -0.03347 -0.01669 -0.05642 12 4ZZ 0.00209 0.01763 -0.01675 0.00778 0.00819 13 4XY 0.00081 0.00267 -0.05132 0.00074 0.00595 14 4XZ -0.00281 0.00697 0.01223 -0.00582 0.02126 15 4YZ -0.01099 0.02440 -0.01714 -0.01551 -0.01372 16 2 C 1S 0.02623 0.07221 -0.00878 -0.06770 -0.00491 17 2S 0.01543 -0.29741 -0.28639 -0.18096 -0.05322 18 2PX -0.07506 -0.07110 -0.01015 -0.00605 0.14832 19 2PY 0.20573 0.13736 -0.01871 -0.03739 -0.15848 20 2PZ -0.12698 0.02836 -0.02520 0.13006 -0.37342 21 3S -1.63403 -2.79745 -0.78854 2.15664 -0.22808 22 3PX -1.26586 -2.41988 0.29053 2.32302 -0.12272 23 3PY 1.64294 1.35884 0.05773 -1.04740 0.05381 24 3PZ -0.71581 -0.84538 0.05522 0.69686 0.11391 25 4XX -0.00398 0.00396 -0.11308 -0.04165 -0.02473 26 4YY -0.00121 -0.04421 -0.01396 -0.03345 -0.00834 27 4ZZ 0.00728 -0.00485 0.01491 0.00846 -0.00957 28 4XY -0.00049 0.01941 0.00510 0.06785 0.01961 29 4XZ 0.00817 -0.01636 -0.04833 -0.01937 -0.03478 30 4YZ -0.00750 0.00275 0.00618 0.01966 0.03584 31 3 C 1S -0.06192 -0.08142 -0.01686 0.05329 0.00663 32 2S 0.02790 -0.22261 -0.26857 -0.27388 -0.00645 33 2PX 0.01692 0.25779 -0.12243 0.25508 0.27046 34 2PY 0.06228 0.02048 0.06721 -0.18393 -0.04564 35 2PZ 0.12830 0.17725 0.04666 0.17330 -0.46202 36 3S 2.55871 3.85768 0.77700 -2.04069 -0.11535 37 3PX -0.37717 0.20636 0.20558 -0.47597 -0.29270 38 3PY 1.81802 2.77379 0.30950 -1.67074 -0.04318 39 3PZ 0.02394 -0.29749 -0.08113 -0.06879 0.46095 40 4XX 0.02156 -0.00176 -0.01367 0.02195 0.00664 41 4YY -0.00375 -0.05621 -0.05624 -0.03163 -0.00939 42 4ZZ -0.02034 0.01362 0.01293 -0.02041 0.00431 43 4XY 0.02806 -0.00143 -0.02687 -0.01858 -0.02227 44 4XZ 0.00148 -0.01777 -0.01524 0.00628 0.02421 45 4YZ 0.00537 -0.00361 -0.00594 0.00182 -0.03615 46 4 C 1S -0.05332 0.08076 0.01020 -0.05318 -0.00922 47 2S 0.06540 0.00371 0.00943 0.05138 -0.12998 48 2PX -0.06683 0.20553 0.06472 -0.08983 0.08353 49 2PY -0.02049 -0.15534 0.16227 0.02693 -0.22776 50 2PZ -0.10973 -0.03056 -0.14437 -0.12804 -0.00854 51 3S 0.98011 -3.28985 -0.56680 1.75405 0.37745 52 3PX 1.04658 1.44281 0.30208 -0.64640 -0.11991 53 3PY 0.74213 -0.91540 -0.26830 0.60717 0.15768 54 3PZ -1.19152 1.41449 0.57547 -0.49687 -0.31027 55 4XX 0.01995 0.00482 -0.04397 0.00842 -0.01814 56 4YY -0.01711 -0.01674 0.04621 -0.00339 0.00231 57 4ZZ -0.01680 0.00244 -0.02272 -0.01636 -0.01031 58 4XY -0.00038 0.03067 -0.00689 0.02268 0.02423 59 4XZ 0.01399 0.01898 -0.00986 0.00146 -0.01007 60 4YZ 0.02399 0.00748 0.00653 0.03895 0.02410 61 5 C 1S 0.05207 -0.01671 0.01145 0.04289 -0.02317 62 2S -0.11742 -0.18721 -0.24065 -0.24365 0.05279 63 2PX 0.06647 0.10555 0.25298 0.05346 -0.28461 64 2PY 0.02049 -0.00423 0.14924 -0.11452 -0.29162 65 2PZ -0.29634 0.08437 0.04801 -0.05360 -0.30816 66 3S -0.59164 0.94267 0.64386 -0.00675 0.00625 67 3PX 1.68635 -1.54783 -0.56112 0.53928 0.29261 68 3PY -0.41809 0.65328 -0.10464 -0.14043 0.54763 69 3PZ -1.53873 0.54973 0.10161 -0.37319 0.25711 70 4XX 0.00591 -0.01306 -0.00361 0.00062 -0.03338 71 4YY -0.00007 -0.00744 -0.00319 0.00746 0.00403 72 4ZZ 0.00363 -0.00575 -0.00481 -0.01186 0.01189 73 4XY -0.00066 0.00449 -0.00320 -0.02608 0.00429 74 4XZ 0.00455 0.01010 -0.02609 -0.01060 0.02513 75 4YZ 0.00080 -0.00453 -0.00140 0.00150 -0.01885 76 6 O 1S -0.03166 0.02304 -0.00498 -0.01473 0.00804 77 2S 0.01422 -0.02351 -0.07158 0.06704 -0.04448 78 2PX -0.09179 0.11403 0.10042 0.00251 -0.03136 79 2PY -0.02545 0.09469 -0.00310 -0.17009 -0.01078 80 2PZ 0.17885 -0.04629 0.01813 0.10657 -0.07734 81 3S 0.76168 -0.69507 0.20155 0.00280 0.03817 82 3PX -0.20833 -0.04547 -0.02392 -0.07458 -0.13854 83 3PY -0.17111 0.40943 0.01129 -0.13921 0.05086 84 3PZ 0.36517 -0.10976 0.10549 -0.02890 -0.00539 85 4XX -0.01706 0.02599 -0.01963 0.00790 -0.00737 86 4YY -0.02206 -0.02948 -0.05052 -0.00159 -0.01409 87 4ZZ -0.01621 0.02198 -0.00613 -0.01444 0.01097 88 4XY 0.00179 0.02470 0.00025 0.02524 0.00488 89 4XZ -0.00258 -0.01438 -0.00327 0.02612 -0.03632 90 4YZ 0.00854 0.00613 -0.01133 0.02061 0.01458 91 7 O 1S 0.06125 -0.02983 -0.00197 0.01099 0.00510 92 2S -0.02415 0.03831 -0.01164 0.04902 -0.04744 93 2PX 0.00174 0.02419 0.00221 -0.05975 0.02059 94 2PY -0.02465 -0.01981 0.01625 0.03235 -0.07312 95 2PZ 0.02897 0.01706 0.00471 0.04345 -0.02726 96 3S -1.55914 0.86703 0.09876 -0.53529 0.09830 97 3PX 0.39448 -0.12755 0.05351 0.13221 -0.03430 98 3PY -0.31035 0.09858 0.01552 -0.08494 -0.05517 99 3PZ -0.16575 0.19595 0.00763 -0.09151 -0.00479 100 4XX 0.02505 -0.00424 -0.02666 0.01310 0.03075 101 4YY 0.03894 -0.01263 0.00485 0.01805 -0.02356 102 4ZZ 0.03005 0.00470 0.00144 0.01886 -0.02336 103 4XY 0.01103 -0.00849 -0.00087 0.01428 -0.00710 104 4XZ 0.02458 -0.00976 0.00685 0.01388 -0.00887 105 4YZ -0.01699 0.01282 0.00641 -0.01045 -0.01116 106 8 H 1S -0.02380 0.04158 -0.10657 -0.10853 -0.16702 107 2S 0.32676 -0.74085 -0.18235 0.36045 0.15462 108 9 H 1S 0.03326 -0.23324 -0.18823 -0.06002 -0.02305 109 2S 0.54807 1.12716 0.24703 -0.65545 0.02809 110 10 C 1S 0.00708 0.00626 -0.03165 0.00906 -0.00532 111 2S 0.02544 0.03151 -0.00971 -0.30301 -0.01016 112 2PX -0.04991 0.15378 -0.59113 -0.24046 -0.16177 113 2PY -0.06267 0.14520 -0.14897 0.46472 0.01765 114 2PZ 0.01124 0.10474 -0.17694 -0.01045 -0.19065 115 3S -0.74093 -1.28348 0.71181 1.37637 0.04251 116 3PX -0.98272 -0.81683 0.88522 1.12281 0.25104 117 3PY -0.38018 -0.03051 -0.19298 -0.66029 -0.03457 118 3PZ -0.23933 -0.34373 0.30020 0.34338 0.42526 119 4XX 0.02189 -0.02939 0.00538 -0.03554 -0.01077 120 4YY -0.01151 0.01261 -0.01900 -0.00133 0.01121 121 4ZZ -0.00395 0.01345 0.00729 0.00696 -0.00046 122 4XY 0.00092 -0.00225 0.00408 -0.02243 0.00610 123 4XZ 0.00250 -0.00405 -0.00890 -0.02127 -0.00528 124 4YZ 0.00601 -0.00257 0.02046 -0.00061 -0.01923 125 11 N 1S 0.01021 -0.00546 0.02042 -0.01058 0.00945 126 2S -0.01409 -0.00879 -0.07632 0.00092 -0.07987 127 2PX -0.03941 -0.06682 0.00279 0.00132 -0.00047 128 2PY -0.04024 0.06298 -0.06302 0.07979 0.06833 129 2PZ -0.06126 -0.10231 -0.05282 -0.06351 -0.04264 130 3S -0.30471 0.03489 0.04341 0.01401 0.11973 131 3PX -0.07655 0.16559 -0.18581 0.09916 -0.02741 132 3PY -0.30220 -0.07722 -0.14016 0.12358 0.02222 133 3PZ -0.14162 0.00733 -0.16414 0.04529 -0.00968 134 4XX -0.01212 0.01214 -0.00274 0.01832 -0.02090 135 4YY 0.00672 -0.02161 0.02729 -0.03226 -0.00846 136 4ZZ 0.00312 -0.01072 -0.02024 -0.01637 -0.00498 137 4XY -0.00465 -0.02615 0.04236 -0.03426 0.00927 138 4XZ -0.00181 0.00992 0.02161 -0.00303 0.01076 139 4YZ -0.00020 -0.02246 0.01685 -0.02941 0.00860 140 12 H 1S -0.00803 -0.08545 -0.12154 -0.06575 0.04339 141 2S -0.17497 -0.10547 -0.07235 -0.05540 0.05744 142 13 H 1S -0.03710 0.11755 -0.00461 0.18409 0.00479 143 2S -0.09416 -0.15810 0.11280 0.04217 0.03550 144 14 H 1S -0.00713 0.01521 0.04247 0.17742 -0.08691 145 2S -0.06106 -0.01740 -0.09590 0.01908 -0.11324 146 15 H 1S -0.04522 0.06119 -0.08659 0.11002 0.11574 147 2S 0.27248 0.01149 0.03272 0.00762 0.05684 148 16 H 1S -0.00636 -0.01476 -0.15281 -0.02594 -0.22246 149 2S 0.07553 0.46751 -0.07667 -0.39344 0.04445 56 57 58 59 60 V V V V V Eigenvalues -- 0.53373 0.53865 0.55445 0.57934 0.58557 1 1 C 1S -0.02923 -0.00957 0.00814 0.00923 -0.02594 2 2S -0.08008 0.14224 0.11537 -0.11076 0.00889 3 2PX -0.07316 0.07222 0.38143 -0.28354 -0.11717 4 2PY -0.43787 -0.16726 -0.00740 -0.20685 -0.12130 5 2PZ 0.40615 -0.01933 0.24613 0.27365 0.15586 6 3S 1.61687 -0.68806 -0.42736 0.08067 0.59671 7 3PX 0.14418 -0.50099 -0.80491 0.55915 0.15040 8 3PY -0.00479 0.62846 -0.10677 0.59053 -0.60326 9 3PZ -0.90536 0.44303 -0.27069 -0.38176 -0.12520 10 4XX 0.02271 0.00329 -0.00459 0.01672 -0.03561 11 4YY 0.00728 -0.03509 0.03179 -0.02298 0.01218 12 4ZZ -0.01626 0.01383 0.00846 0.01556 0.02121 13 4XY 0.01387 0.02160 0.01967 -0.00676 -0.05884 14 4XZ -0.00046 -0.01657 -0.01997 -0.03288 -0.01925 15 4YZ -0.01734 0.01158 0.05443 -0.01210 -0.01008 16 2 C 1S 0.02549 -0.01403 -0.03675 0.03830 0.02014 17 2S 0.03992 0.02298 0.11930 -0.16848 -0.14167 18 2PX -0.00533 -0.15307 0.05050 0.01089 -0.43825 19 2PY 0.09660 -0.21211 0.01895 0.10440 -0.28802 20 2PZ 0.04247 0.23683 -0.13018 0.02376 -0.00743 21 3S -1.23168 0.69798 -0.49465 0.75478 -1.52801 22 3PX -1.06884 0.20814 0.32470 -0.14710 0.01556 23 3PY 0.00926 -0.56526 -0.56154 0.05437 1.38760 24 3PZ -0.12079 -0.30915 0.19984 -0.18384 -0.12550 25 4XX 0.02628 0.01524 -0.00775 0.03974 -0.05351 26 4YY -0.00256 -0.02517 -0.05489 0.02670 0.01259 27 4ZZ 0.00007 0.01020 0.02498 -0.03453 -0.01145 28 4XY 0.02877 0.02795 -0.01751 -0.01599 -0.00877 29 4XZ 0.02519 0.02772 -0.04732 0.03216 -0.04157 30 4YZ 0.01215 0.00862 0.00828 0.00878 -0.00944 31 3 C 1S -0.03619 0.02732 0.01042 -0.02998 -0.02237 32 2S 0.05266 0.12835 0.08021 -0.08279 -0.01669 33 2PX 0.22148 -0.02288 0.41060 -0.01603 -0.23495 34 2PY -0.02842 -0.12423 -0.15787 0.13021 0.01885 35 2PZ 0.12257 0.27597 0.00923 -0.39412 -0.13844 36 3S 1.08879 -0.86753 -0.70902 -0.04977 2.06956 37 3PX 0.03001 0.33493 -0.42739 -0.23666 0.56614 38 3PY 1.08182 -0.18910 -0.19901 -0.18219 1.55854 39 3PZ -0.14698 -0.09597 0.25411 0.45889 0.18632 40 4XX 0.01365 0.03093 -0.01616 -0.03200 0.04266 41 4YY 0.00401 0.04682 0.04188 -0.06185 -0.00321 42 4ZZ 0.00236 -0.01998 0.00038 0.02246 -0.00743 43 4XY -0.00106 -0.00447 0.00224 -0.00286 -0.00348 44 4XZ 0.01379 0.01869 -0.01190 -0.03825 0.00881 45 4YZ 0.00341 0.01213 -0.02839 -0.02081 -0.00998 46 4 C 1S 0.06036 0.00059 0.02636 -0.01542 0.03358 47 2S -0.18774 -0.05845 -0.09783 -0.08407 0.12022 48 2PX -0.20004 -0.03933 0.02795 0.29089 -0.28171 49 2PY 0.03988 -0.50729 0.03693 0.13795 0.02114 50 2PZ 0.30733 -0.08109 0.28047 -0.05970 0.10323 51 3S -1.05846 0.67119 1.08100 0.62263 -2.02841 52 3PX 0.65024 -0.02751 0.15196 -0.55560 1.44781 53 3PY -0.54640 0.76666 0.25529 -0.13971 -0.70289 54 3PZ 0.34071 -0.25609 -0.99338 -0.12327 0.63200 55 4XX 0.02311 0.00486 0.03120 -0.00938 -0.01792 56 4YY 0.02287 -0.00093 -0.01536 -0.00460 0.00688 57 4ZZ -0.04748 0.00884 0.03251 -0.01306 0.00241 58 4XY -0.01366 -0.01070 0.00283 -0.01023 -0.03153 59 4XZ 0.01750 0.00220 0.02310 0.00559 0.00985 60 4YZ -0.00388 -0.00572 -0.05091 0.02158 -0.00104 61 5 C 1S -0.03425 -0.00178 -0.02127 0.03527 -0.00879 62 2S 0.18744 -0.19274 0.17635 -0.38340 -0.22409 63 2PX -0.27349 -0.00718 0.13827 0.19553 -0.04195 64 2PY -0.00703 -0.43716 -0.13828 -0.24255 -0.20126 65 2PZ -0.22184 0.09868 0.37199 0.22852 -0.03253 66 3S -0.48109 0.39004 -0.56480 0.93185 0.48702 67 3PX -0.46608 -0.11267 0.20386 -0.03596 -0.90673 68 3PY 0.03890 0.98823 0.39858 0.48839 0.85744 69 3PZ 1.05796 -0.28816 -0.97793 -0.63640 0.44298 70 4XX -0.01939 0.00351 0.01352 0.00679 0.00231 71 4YY -0.00361 0.02871 0.01116 0.03192 0.01237 72 4ZZ -0.01465 -0.03373 -0.01111 -0.01297 -0.03839 73 4XY 0.00037 -0.01640 -0.01371 -0.06128 -0.01414 74 4XZ 0.06101 0.02091 0.02368 -0.02574 0.03049 75 4YZ 0.01577 -0.00617 0.01339 0.00470 0.00970 76 6 O 1S 0.01392 0.00806 0.00128 0.01026 0.01397 77 2S 0.05137 -0.04441 0.01361 0.10063 -0.02153 78 2PX -0.04185 0.05931 -0.00826 -0.05075 0.09957 79 2PY -0.02630 -0.11014 0.06436 -0.27325 -0.05002 80 2PZ -0.03044 0.05141 0.08759 0.19472 0.09594 81 3S -0.58615 -0.24046 -0.04421 -0.92694 -0.66015 82 3PX 0.26737 -0.23924 -0.02112 -0.00697 -0.09563 83 3PY 0.02330 0.16138 0.06341 0.24314 0.28424 84 3PZ -0.33105 0.03765 0.17087 -0.16185 -0.14738 85 4XX -0.00933 -0.00816 -0.01031 0.01950 0.01076 86 4YY 0.08060 -0.05607 -0.00884 -0.01469 -0.02127 87 4ZZ -0.01466 0.01598 0.03292 0.02351 -0.01622 88 4XY -0.02192 0.06511 0.02041 0.05327 0.04358 89 4XZ 0.05495 -0.00566 -0.00496 0.04507 0.02524 90 4YZ 0.00431 0.00383 -0.02379 0.02141 0.00668 91 7 O 1S -0.02411 0.00047 0.01288 0.01067 -0.01968 92 2S 0.00624 0.03185 -0.09166 0.01191 0.04243 93 2PX 0.04518 -0.01761 0.02832 -0.04852 0.00879 94 2PY 0.06608 -0.08744 -0.05282 -0.01837 -0.00430 95 2PZ -0.13586 0.03582 0.01922 0.12422 -0.05641 96 3S 0.81074 0.00147 -0.11535 -0.41841 0.62532 97 3PX -0.27691 0.01475 0.07055 0.19898 -0.14245 98 3PY 0.20361 -0.12846 -0.10786 -0.16857 0.02973 99 3PZ 0.09913 0.04222 0.05577 -0.07124 0.16062 100 4XX 0.02659 0.02332 -0.03327 -0.01965 0.01767 101 4YY -0.02234 -0.01075 -0.02550 0.00419 -0.01548 102 4ZZ -0.01541 0.02144 0.00604 0.01805 0.01332 103 4XY -0.01858 0.01608 0.01475 0.03475 0.00256 104 4XZ -0.02447 -0.00918 -0.01461 0.01770 -0.01364 105 4YZ -0.00011 -0.00123 0.00384 -0.01067 -0.00153 106 8 H 1S 0.05401 0.10539 0.37838 -0.03704 0.02066 107 2S -0.31211 0.11596 0.12043 0.11011 -0.52507 108 9 H 1S -0.15420 0.22050 0.11073 -0.24456 0.05548 109 2S 0.49286 -0.00321 -0.14946 0.05144 0.70936 110 10 C 1S -0.00324 0.00077 0.00476 -0.01141 0.00112 111 2S 0.02990 0.11780 -0.14385 0.17078 -0.12701 112 2PX -0.14090 -0.14503 -0.12592 0.24348 -0.02962 113 2PY -0.18750 -0.31873 0.15755 -0.21660 0.45686 114 2PZ -0.13387 0.00429 -0.18016 -0.10221 -0.00171 115 3S -0.39890 -0.28468 0.63306 -0.39656 0.32218 116 3PX 0.03313 0.27816 0.35576 -0.57247 -0.07256 117 3PY 0.71416 1.00871 -0.26586 0.53549 -1.48670 118 3PZ -0.03046 0.06566 0.41401 0.11984 -0.14147 119 4XX -0.01024 -0.00448 0.00492 0.00323 0.03460 120 4YY 0.00269 0.02045 0.00027 0.00758 -0.03250 121 4ZZ -0.01074 -0.01362 -0.00304 -0.00712 0.01115 122 4XY -0.02053 -0.04080 0.01105 0.00872 0.04178 123 4XZ 0.00766 -0.00101 0.01352 0.00989 0.01230 124 4YZ -0.00256 0.01644 -0.02516 -0.00934 -0.00795 125 11 N 1S 0.00626 -0.00377 0.00757 0.00535 -0.00632 126 2S -0.11342 -0.01567 -0.03191 -0.06952 0.13879 127 2PX -0.11623 -0.07626 0.06168 -0.06364 0.21934 128 2PY 0.02507 -0.09366 0.08203 0.04358 -0.02833 129 2PZ -0.08339 0.10508 -0.06179 -0.07130 0.03130 130 3S 0.43862 0.52405 -0.06983 0.19161 -0.79682 131 3PX 0.21412 0.26885 -0.16180 0.12030 -0.56116 132 3PY -0.00739 0.17296 -0.00336 -0.05997 -0.07769 133 3PZ 0.07416 0.01077 -0.00872 0.07309 -0.05602 134 4XX -0.00243 0.02747 -0.01642 -0.01717 -0.04522 135 4YY -0.00084 0.02113 -0.00669 -0.00262 0.01631 136 4ZZ -0.03959 -0.02750 0.00867 -0.01003 0.06030 137 4XY 0.01665 0.03641 -0.01234 0.01132 -0.02035 138 4XZ 0.02883 0.02201 -0.00320 0.00889 -0.06852 139 4YZ 0.00116 0.02090 -0.00204 0.00955 0.00042 140 12 H 1S -0.10189 -0.09886 0.07732 0.03971 0.22388 141 2S 0.06172 0.09792 0.00110 0.04514 -0.16571 142 13 H 1S 0.06901 0.03910 -0.01322 -0.04807 -0.24742 143 2S -0.03324 0.05287 0.00913 -0.01678 0.10168 144 14 H 1S -0.03081 0.04037 -0.09808 -0.12361 -0.02574 145 2S -0.07213 -0.14377 -0.00998 -0.13786 0.32695 146 15 H 1S -0.07624 -0.15038 0.12137 -0.05217 0.03955 147 2S -0.24983 -0.21392 0.02577 -0.07788 0.27595 148 16 H 1S -0.03960 -0.11448 0.27780 -0.06513 -0.02363 149 2S 0.08278 -0.27142 0.04589 -0.14042 0.19884 61 62 63 64 65 V V V V V Eigenvalues -- 0.60893 0.63141 0.65933 0.68621 0.69951 1 1 C 1S -0.00352 -0.00530 -0.03163 0.04531 -0.01465 2 2S 0.12541 -0.23521 0.08050 0.03813 0.16212 3 2PX -0.16389 -0.30927 0.09875 0.13585 -0.08708 4 2PY -0.19371 0.35718 -0.21652 -0.02159 -0.09378 5 2PZ 0.02870 -0.09173 0.13698 0.00419 -0.04140 6 3S -1.21030 1.66266 -0.19167 -0.88806 -0.60946 7 3PX 0.33393 0.45344 0.10769 -0.26557 0.36538 8 3PY 1.34118 -1.54128 0.31485 0.80855 0.25374 9 3PZ -0.00159 -0.00461 -0.51467 0.23158 -0.03466 10 4XX -0.03394 0.01592 0.03772 -0.01518 -0.02633 11 4YY -0.01768 0.00225 -0.04572 0.04259 -0.00781 12 4ZZ 0.01973 -0.00221 -0.00234 -0.00432 0.02896 13 4XY 0.03774 -0.02645 -0.01372 -0.00379 -0.00642 14 4XZ 0.02240 0.00919 -0.01510 -0.00720 -0.00548 15 4YZ -0.00585 0.03426 -0.01608 0.01369 0.01408 16 2 C 1S -0.01050 -0.00304 0.02483 -0.00700 -0.00578 17 2S -0.03128 0.06197 0.08394 -0.03215 0.27605 18 2PX -0.04353 0.06065 0.17673 0.10585 -0.45601 19 2PY -0.10623 0.05618 -0.21159 0.10352 -0.01373 20 2PZ -0.31428 -0.18969 -0.31924 -0.17465 0.15716 21 3S 1.01019 -0.65633 -0.51689 0.77845 -0.72670 22 3PX 1.00804 -0.64115 -0.75608 0.79463 1.16145 23 3PY -0.46743 -0.07828 1.05653 -0.42421 0.05146 24 3PZ 0.54293 0.03844 0.55240 0.58467 -0.03451 25 4XX 0.04621 -0.02252 -0.01097 0.01085 0.00366 26 4YY -0.01752 0.03319 0.01672 -0.00783 0.01102 27 4ZZ -0.01076 -0.01792 0.00529 0.00718 0.02094 28 4XY 0.03302 0.03113 0.00330 -0.02800 0.01674 29 4XZ -0.00504 -0.02669 0.03201 0.00892 -0.00367 30 4YZ -0.00559 -0.00330 -0.01347 -0.01468 -0.00733 31 3 C 1S 0.02138 0.00513 -0.01641 0.00396 -0.02081 32 2S -0.17647 0.00677 0.14735 -0.04475 0.11551 33 2PX -0.05535 -0.23708 -0.03568 -0.17549 0.14785 34 2PY -0.10295 0.04971 0.11896 0.03565 -0.11904 35 2PZ 0.11905 0.27537 0.43703 0.44412 -0.00069 36 3S -0.38242 0.64043 0.37041 -1.17953 -0.52376 37 3PX 0.30971 0.43598 -0.16491 -0.09320 -0.45603 38 3PY -0.36301 0.24832 0.05771 -0.74732 0.20502 39 3PZ 0.02635 -0.33286 -0.97039 -0.78453 -0.17084 40 4XX 0.02896 0.03151 -0.01801 -0.04292 -0.01466 41 4YY -0.01102 -0.00708 0.00640 -0.00353 -0.01336 42 4ZZ -0.02216 -0.00330 0.01177 0.01901 0.02313 43 4XY 0.02421 0.01840 -0.06223 0.00546 -0.03931 44 4XZ -0.02005 0.02380 0.03058 -0.01075 -0.00259 45 4YZ -0.01958 -0.00511 0.00576 0.00776 0.01317 46 4 C 1S -0.01386 0.00147 0.01949 -0.01875 0.01494 47 2S -0.04976 0.19529 -0.26504 0.14487 -0.02914 48 2PX -0.07983 -0.35465 0.27966 0.20642 0.37067 49 2PY -0.44807 0.15878 -0.15268 0.31087 -0.03117 50 2PZ -0.10347 0.09238 -0.07661 -0.11486 -0.15925 51 3S 0.33023 -1.40355 1.14365 0.01917 0.17565 52 3PX -0.09942 1.12222 -0.85498 -1.21206 -0.88330 53 3PY 1.24557 -0.88791 0.35367 -0.46598 -0.05661 54 3PZ 0.13105 0.30601 0.01350 0.32111 0.38986 55 4XX -0.00028 -0.01621 -0.02114 0.01792 0.00618 56 4YY 0.00385 -0.02586 0.03191 0.00432 -0.00472 57 4ZZ -0.01796 0.03099 -0.01008 -0.01289 0.01249 58 4XY -0.03079 0.04823 0.01588 -0.03409 -0.00033 59 4XZ 0.02103 -0.01565 -0.04018 0.02019 -0.00038 60 4YZ 0.04296 -0.01394 -0.03158 0.01505 -0.01117 61 5 C 1S -0.01841 0.02965 0.04484 -0.03421 0.01628 62 2S 0.03733 -0.27845 -0.01452 -0.09021 0.06041 63 2PX 0.45943 -0.27096 -0.39560 0.31773 -0.11187 64 2PY 0.29564 -0.02831 0.11288 -0.44249 0.08250 65 2PZ -0.01389 0.22758 0.28486 -0.49957 -0.09650 66 3S -0.14582 0.11061 -0.17491 1.30365 0.40747 67 3PX -0.66122 -0.09951 0.98345 -0.53245 0.59536 68 3PY -0.90313 0.60459 -0.41149 0.80847 -0.61751 69 3PZ 0.14943 -0.31555 -0.48816 1.13748 0.21492 70 4XX -0.03176 0.03751 0.05048 -0.03085 0.02813 71 4YY 0.00085 -0.02806 0.00614 0.01724 -0.01128 72 4ZZ -0.02001 -0.02427 0.00914 -0.00518 0.03176 73 4XY 0.04629 -0.02991 -0.05249 0.05386 -0.00516 74 4XZ 0.05247 -0.03041 -0.08010 0.03349 -0.05441 75 4YZ -0.02900 0.05296 0.03540 -0.04401 -0.00649 76 6 O 1S -0.00647 0.00787 0.00682 -0.00995 -0.00446 77 2S 0.01673 0.06347 -0.07448 0.12392 -0.01348 78 2PX 0.04659 -0.07607 -0.06105 -0.09937 0.05022 79 2PY -0.01425 0.04936 -0.11139 -0.10323 0.05763 80 2PZ -0.04488 0.02696 -0.08486 -0.03195 -0.02889 81 3S 0.19903 -0.60693 0.19563 -0.37172 0.34513 82 3PX 0.13199 -0.04054 0.10418 -0.06916 0.01413 83 3PY -0.14670 0.21567 -0.02394 0.00619 -0.18636 84 3PZ -0.01996 -0.07807 0.00141 0.05482 0.01757 85 4XX 0.01298 0.01086 -0.05287 0.04969 0.01118 86 4YY 0.01275 0.01340 0.00350 0.00078 0.01775 87 4ZZ -0.01174 0.02772 -0.00524 0.02205 -0.03023 88 4XY -0.03176 0.03861 -0.00998 0.02813 -0.00276 89 4XZ 0.01729 0.01904 0.00465 -0.02112 -0.01336 90 4YZ 0.01786 -0.00916 -0.03986 0.04087 -0.01301 91 7 O 1S 0.00641 -0.02615 -0.01117 0.02379 0.01064 92 2S 0.01062 0.11534 0.08136 -0.07149 -0.04124 93 2PX 0.14090 -0.11671 -0.17050 0.07852 -0.11228 94 2PY 0.05599 0.04201 0.06066 -0.18749 0.02827 95 2PZ -0.03272 0.09181 0.15108 -0.16332 0.00195 96 3S 0.07356 0.11439 -0.54200 0.22286 -0.41088 97 3PX 0.02745 -0.13924 0.00350 0.13683 0.18519 98 3PY 0.13811 -0.02733 -0.01049 -0.08951 -0.02832 99 3PZ -0.03329 0.16864 -0.06948 -0.15129 -0.17933 100 4XX 0.01575 -0.00934 -0.03503 0.05756 -0.02423 101 4YY 0.02010 0.01006 0.01964 -0.00949 -0.00047 102 4ZZ 0.02457 0.01710 -0.00607 -0.01170 -0.02653 103 4XY -0.03837 0.03612 0.04952 -0.03474 0.01034 104 4XZ -0.02639 0.03122 0.05828 -0.05585 0.03067 105 4YZ 0.03692 -0.02256 -0.02986 0.03246 -0.01049 106 8 H 1S -0.00454 -0.03465 0.05138 0.05026 0.01463 107 2S 0.10769 -0.31502 0.14005 0.12006 -0.03389 108 9 H 1S 0.11634 -0.04184 -0.07276 -0.03952 -0.03712 109 2S -0.12530 0.07008 0.02382 -0.28473 0.19226 110 10 C 1S 0.00004 0.01196 -0.01134 -0.00607 0.03720 111 2S 0.04024 0.11058 -0.04461 -0.03121 -0.08574 112 2PX 0.07271 -0.16947 0.06269 0.12451 -0.09196 113 2PY -0.06699 -0.27838 0.25558 0.01170 -0.01163 114 2PZ -0.25104 -0.30414 0.11497 0.03430 -0.07801 115 3S 0.46365 -0.42978 -0.17185 0.67123 1.10957 116 3PX 0.13797 0.22597 -0.38511 -0.07443 0.31682 117 3PY 0.15738 0.57594 -0.77174 -0.23966 -0.39780 118 3PZ 0.66276 0.66826 -0.54062 0.07041 0.20461 119 4XX 0.00902 -0.00814 0.00217 0.00749 0.06522 120 4YY 0.02527 0.04294 -0.02996 -0.00310 0.04272 121 4ZZ -0.01887 -0.00367 0.01007 -0.00194 -0.01817 122 4XY 0.00754 0.02710 0.01631 0.01971 0.04110 123 4XZ 0.01896 0.02247 -0.00767 0.01191 0.06128 124 4YZ -0.05087 -0.03707 -0.01062 -0.02624 0.04785 125 11 N 1S 0.00345 0.00999 -0.00026 0.00404 -0.00817 126 2S -0.02241 -0.02841 -0.03492 -0.01049 0.12695 127 2PX 0.03905 0.04233 -0.00073 0.00984 0.24285 128 2PY 0.07907 0.17085 -0.00971 0.08574 0.58671 129 2PZ -0.04855 -0.05029 -0.15070 -0.15256 -0.16076 130 3S 0.10309 0.33049 -0.34900 -0.19011 -0.33714 131 3PX -0.02223 0.03140 -0.16127 -0.08419 -0.49737 132 3PY 0.05591 -0.07214 -0.11861 -0.16766 -0.85148 133 3PZ 0.06518 -0.02865 0.12332 0.08100 -0.06090 134 4XX -0.03220 -0.00548 -0.04207 -0.01837 -0.03592 135 4YY 0.00023 0.01716 -0.01668 -0.00908 0.04194 136 4ZZ 0.01997 -0.00165 0.01076 0.01246 -0.00277 137 4XY 0.00947 0.03886 -0.02907 -0.01477 0.03435 138 4XZ -0.00722 0.03235 -0.02487 -0.00619 -0.01226 139 4YZ 0.03178 0.03705 -0.01773 0.00367 -0.01283 140 12 H 1S 0.19361 0.01095 0.05330 0.04587 -0.16786 141 2S 0.01193 0.07838 -0.10696 -0.06425 -0.02135 142 13 H 1S -0.10976 -0.01282 -0.07481 -0.05016 -0.27201 143 2S 0.13056 0.09682 -0.02612 0.02399 0.16409 144 14 H 1S -0.22367 -0.16743 -0.07115 -0.14416 0.09300 145 2S -0.10148 -0.07789 0.19957 0.02523 0.06326 146 15 H 1S 0.16725 0.24079 0.01711 0.13499 0.00799 147 2S 0.00779 0.00230 0.04853 -0.01503 0.16307 148 16 H 1S -0.14244 0.11415 -0.27774 0.12591 0.11508 149 2S -0.41827 0.27767 0.22563 -0.41657 -0.05635 66 67 68 69 70 V V V V V Eigenvalues -- 0.71469 0.72117 0.75673 0.76248 0.80374 1 1 C 1S 0.00597 0.01534 0.01956 0.03122 0.02679 2 2S 0.06072 -0.07553 -0.29553 0.21723 -0.01652 3 2PX -0.05676 0.23450 0.22789 0.16105 0.11579 4 2PY -0.06203 -0.00754 0.14657 -0.23206 -0.24402 5 2PZ 0.04008 0.07552 0.00922 -0.08297 -0.25290 6 3S -0.24314 -0.02782 0.10383 -1.35628 -0.39197 7 3PX 0.37003 -0.55262 -0.36911 -1.22531 -0.38268 8 3PY 0.52800 0.23586 0.11186 1.27094 1.47933 9 3PZ -0.39223 -0.12599 0.21744 0.33435 0.78856 10 4XX -0.04075 -0.03306 -0.05315 0.03529 0.00151 11 4YY 0.04766 0.01178 0.03211 -0.02349 0.02958 12 4ZZ 0.00407 0.00103 -0.02859 0.00334 -0.04017 13 4XY -0.00161 0.00842 0.01027 0.01639 0.01867 14 4XZ -0.03195 -0.00335 -0.01113 0.00935 -0.03334 15 4YZ 0.03632 0.05911 -0.00794 0.05767 -0.04156 16 2 C 1S -0.01875 -0.01413 -0.02951 0.00604 -0.01115 17 2S -0.17777 -0.16481 -0.38697 0.03342 0.14723 18 2PX -0.15170 -0.03191 0.36517 0.18407 -0.14507 19 2PY 0.17965 0.15880 -0.29377 0.29249 0.29408 20 2PZ -0.59941 0.28094 0.03370 0.06132 -0.07338 21 3S -0.02884 -0.17184 1.41742 1.00338 -0.00410 22 3PX 0.80967 0.07269 -0.12021 -0.21156 1.41962 23 3PY -0.66551 -0.63620 -0.03236 -1.15159 -1.31619 24 3PZ 1.35442 -0.53213 0.04871 -0.21531 0.54511 25 4XX -0.01249 -0.00296 0.00695 -0.01831 0.01481 26 4YY -0.04842 -0.06028 -0.11709 0.07990 0.00920 27 4ZZ 0.02415 0.02138 0.02399 -0.02231 0.01929 28 4XY -0.00501 -0.00465 -0.03864 -0.01542 0.01171 29 4XZ -0.01296 -0.02445 -0.00115 -0.01239 0.03863 30 4YZ 0.01661 -0.00780 0.00130 -0.01628 0.03280 31 3 C 1S -0.03101 -0.01322 0.04652 -0.01618 -0.01930 32 2S -0.23196 -0.32763 -0.34534 -0.25927 0.04546 33 2PX -0.09554 -0.08270 0.10066 -0.44233 -0.06748 34 2PY -0.30445 -0.21517 -0.25057 0.14216 -0.22160 35 2PZ -0.03774 -0.06103 -0.00396 -0.11639 -0.11315 36 3S -0.10299 0.23305 0.02042 -0.00350 -0.96211 37 3PX 0.61146 0.50282 -0.05729 1.24139 0.41040 38 3PY 1.00288 0.62973 -0.21466 -1.15061 0.35282 39 3PZ -0.18424 0.17139 0.09971 0.69423 0.26374 40 4XX -0.04180 -0.04966 -0.03282 0.03421 -0.00499 41 4YY -0.04417 -0.02490 0.07061 -0.11977 -0.02220 42 4ZZ 0.03547 0.01125 -0.04763 0.00260 0.02932 43 4XY 0.03651 0.01437 0.02355 -0.01616 0.01989 44 4XZ -0.03125 -0.02422 -0.00486 -0.01648 0.01946 45 4YZ 0.00128 0.01286 -0.00524 -0.00985 0.03577 46 4 C 1S 0.02248 0.00266 -0.02121 -0.03614 0.00178 47 2S 0.09792 0.07207 -0.01522 -0.01199 -0.11327 48 2PX 0.06521 0.19354 -0.25412 -0.14858 -0.19194 49 2PY 0.03818 -0.16844 0.04553 -0.45150 0.10638 50 2PZ -0.07829 -0.06349 0.08893 0.34736 -0.01911 51 3S -0.96549 -0.75204 0.06501 0.99194 0.94015 52 3PX 0.16654 -0.38552 0.37909 0.06100 0.79009 53 3PY -0.16575 0.41289 -0.11776 2.22712 0.10556 54 3PZ 0.62806 0.55401 -0.04250 -1.55006 -0.29696 55 4XX -0.00592 -0.03526 -0.00504 -0.06787 0.02346 56 4YY -0.02978 -0.00693 -0.00830 0.04867 0.00207 57 4ZZ 0.03712 0.03071 -0.02186 0.02656 -0.02054 58 4XY -0.04910 -0.02881 -0.02021 0.00094 -0.03190 59 4XZ 0.02885 0.02094 0.00784 0.00996 -0.03495 60 4YZ -0.02935 -0.02729 0.01367 -0.01061 -0.01576 61 5 C 1S 0.01686 0.02773 -0.00080 -0.01045 -0.00938 62 2S -0.33121 -0.51521 -0.44263 -0.08891 -0.05201 63 2PX -0.09821 -0.30933 -0.07801 -0.05975 -0.11869 64 2PY 0.03844 0.14032 0.10265 -0.05030 0.01895 65 2PZ -0.01964 -0.16008 0.01198 0.01817 0.22252 66 3S 0.87149 1.27850 0.39321 -0.77201 -0.82848 67 3PX -0.06879 0.46315 -0.43075 0.41021 -0.19498 68 3PY -0.09581 -0.49646 0.28659 0.06284 0.36829 69 3PZ 0.32205 0.60007 0.21252 -0.38728 -0.44911 70 4XX 0.04122 0.04647 -0.02132 0.00100 -0.03863 71 4YY -0.02655 -0.05153 -0.01135 -0.01737 -0.01102 72 4ZZ -0.02079 -0.01991 -0.04029 -0.05220 0.00294 73 4XY -0.01914 -0.02332 -0.01213 0.01730 0.00484 74 4XZ -0.03222 -0.06875 0.02539 0.03348 0.04504 75 4YZ 0.01025 0.03315 0.00737 0.04388 -0.03209 76 6 O 1S 0.00218 -0.00622 0.00184 -0.00743 -0.00166 77 2S 0.00369 -0.03920 -0.14900 0.12255 -0.08214 78 2PX -0.05123 0.13804 0.11962 -0.03170 -0.13278 79 2PY -0.09303 0.07917 -0.05982 0.11123 -0.07197 80 2PZ -0.07664 -0.03141 0.05858 -0.06749 -0.03957 81 3S -0.25373 0.30575 0.08785 0.27100 0.33113 82 3PX 0.06601 -0.09913 -0.18137 -0.05441 0.02063 83 3PY 0.03801 -0.11652 0.17116 -0.19046 -0.08041 84 3PZ -0.03163 0.04220 -0.04023 0.20911 0.15700 85 4XX -0.02070 -0.01080 -0.04717 0.02674 -0.05220 86 4YY 0.01943 0.01073 -0.05645 0.04573 -0.01194 87 4ZZ -0.00958 -0.03309 -0.04012 0.05927 0.00841 88 4XY 0.02329 0.02951 0.01536 0.01165 -0.01651 89 4XZ 0.00197 0.00750 0.01523 -0.01870 -0.03903 90 4YZ 0.00120 -0.02468 0.01124 -0.04365 0.01119 91 7 O 1S -0.00642 -0.00666 -0.01913 -0.00134 -0.01744 92 2S 0.03607 0.05048 0.12166 0.04607 0.12291 93 2PX -0.11569 -0.28762 -0.00520 -0.04217 0.18138 94 2PY 0.03334 0.08301 0.04820 -0.06552 -0.09565 95 2PZ 0.00586 -0.02870 -0.05353 0.02767 0.01603 96 3S -0.09677 -0.40395 0.19920 -0.14273 0.22632 97 3PX 0.05042 0.16639 -0.20398 -0.03093 -0.42223 98 3PY 0.00966 0.00560 0.06258 0.05655 0.17655 99 3PZ -0.04085 -0.09894 0.20472 0.02452 0.27452 100 4XX -0.01601 -0.02620 0.02182 0.02255 0.03706 101 4YY 0.00853 0.01316 0.02829 0.00579 0.03621 102 4ZZ -0.00173 -0.01478 0.03403 0.01786 0.04848 103 4XY 0.02321 0.03914 0.00802 0.00799 -0.00855 104 4XZ 0.03415 0.07344 0.01203 0.00138 -0.01277 105 4YZ -0.01019 -0.02246 -0.00634 0.01074 -0.00907 106 8 H 1S 0.20737 -0.01434 -0.10510 -0.03149 -0.03443 107 2S -0.42344 -0.11957 -0.06926 0.88657 -0.16468 108 9 H 1S 0.01282 0.04757 0.23977 -0.39550 -0.09757 109 2S 0.71143 0.36757 -0.49422 -0.11223 0.54414 110 10 C 1S 0.01527 -0.02007 -0.02709 0.00850 0.00651 111 2S -0.05162 0.08379 -0.04306 -0.10470 -0.11995 112 2PX -0.01937 0.05282 0.44015 0.12697 -0.21701 113 2PY 0.00073 -0.10807 -0.03722 0.13975 -0.19906 114 2PZ 0.11956 -0.11573 0.19922 -0.04401 0.57132 115 3S 0.85673 -0.23574 0.53588 0.30557 1.19692 116 3PX 0.58017 0.09026 -0.98462 -0.32133 1.23976 117 3PY -0.04693 0.48296 0.24319 -0.32014 0.41885 118 3PZ -0.24868 0.51143 -0.49725 0.06034 -1.02765 119 4XX 0.01814 -0.00214 -0.03189 -0.00708 0.02769 120 4YY 0.02022 -0.00931 0.02684 -0.00341 0.00045 121 4ZZ 0.00143 -0.01324 -0.00793 0.01853 -0.03036 122 4XY -0.02944 -0.01339 0.02279 0.03161 -0.01922 123 4XZ 0.03107 -0.02322 0.01101 -0.00765 -0.01353 124 4YZ 0.03832 -0.08150 0.05947 0.05093 -0.05250 125 11 N 1S -0.02026 0.01707 -0.00673 -0.00281 0.00861 126 2S 0.19416 -0.08776 -0.01361 0.03522 -0.01295 127 2PX 0.07850 -0.09355 -0.00386 0.13843 -0.01741 128 2PY -0.09858 -0.23593 0.32487 0.16163 0.09866 129 2PZ 0.41615 -0.10281 -0.21187 -0.04002 -0.25501 130 3S -0.12518 0.27477 -0.23950 -0.26418 0.03252 131 3PX -0.04840 0.20861 -0.12609 -0.34401 -0.03617 132 3PY 0.02270 0.55426 -0.67419 -0.33782 0.05019 133 3PZ -0.50981 0.32145 0.07522 -0.15499 0.73508 134 4XX 0.03563 0.00984 -0.02648 0.01014 0.00255 135 4YY 0.04082 -0.02433 -0.00489 -0.01509 -0.02445 136 4ZZ 0.01633 0.02391 -0.01910 -0.00604 0.01409 137 4XY 0.02012 -0.02048 0.00785 0.00550 -0.01124 138 4XZ 0.02934 -0.01817 0.00558 0.00569 -0.04176 139 4YZ -0.03436 0.06425 -0.05216 -0.04229 0.04879 140 12 H 1S -0.26952 0.38368 -0.23223 -0.19017 0.27709 141 2S 0.05620 -0.03799 0.06187 0.08888 0.00841 142 13 H 1S -0.00057 0.08399 -0.19873 -0.01748 0.00450 143 2S -0.02765 0.04562 -0.02916 -0.19072 0.18632 144 14 H 1S 0.14485 -0.21277 -0.09126 0.17578 -0.06410 145 2S 0.06614 -0.04057 -0.32523 -0.22291 0.71495 146 15 H 1S -0.10648 0.16334 -0.25286 -0.03495 0.34118 147 2S 0.00991 -0.18576 -0.18510 0.23769 -1.06623 148 16 H 1S 0.12188 0.24194 -0.04185 0.22473 -0.04403 149 2S -0.25171 -0.27046 -0.20255 -0.56975 -0.84804 71 72 73 74 75 V V V V V Eigenvalues -- 0.81119 0.82623 0.83265 0.85381 0.87181 1 1 C 1S 0.03098 0.00142 0.03508 -0.01446 0.00080 2 2S -0.15779 0.07997 -0.27225 0.10448 -0.05652 3 2PX -0.05842 -0.27651 -0.14726 0.00467 -0.01960 4 2PY -0.38733 -0.02374 -0.33084 0.12609 -0.13909 5 2PZ -0.52104 -0.08741 -0.27019 0.17111 -0.05330 6 3S -1.73118 -1.08016 1.18389 0.07167 1.04941 7 3PX 0.55978 0.88489 0.61015 0.01738 -0.19006 8 3PY 2.34806 0.43102 0.57136 -0.53088 -0.26955 9 3PZ 2.02265 0.35664 0.79454 -0.47802 -0.66026 10 4XX -0.07432 -0.02696 -0.01280 -0.00782 -0.04601 11 4YY -0.01415 -0.01069 0.02422 -0.02924 0.04941 12 4ZZ -0.00036 0.00963 -0.01462 0.05486 0.03439 13 4XY -0.02155 -0.02027 -0.00609 0.02590 0.05727 14 4XZ -0.00909 0.01071 0.01909 0.02885 -0.00044 15 4YZ 0.03514 0.06324 0.05030 -0.04303 0.03283 16 2 C 1S -0.00327 0.00336 -0.00991 0.00314 0.01956 17 2S -0.06055 -0.37805 -0.05260 0.08982 0.13314 18 2PX -0.30999 0.00145 0.34310 0.03917 0.04730 19 2PY -0.07143 -0.25188 -0.29112 -0.02817 0.20647 20 2PZ -0.06224 -0.02836 0.09821 0.05089 -0.04555 21 3S 1.62362 1.72162 -0.98847 -0.88593 -0.58494 22 3PX 2.99964 0.51568 -1.90888 -1.15382 -0.20141 23 3PY 0.09563 0.51976 1.67368 0.57131 -1.02164 24 3PZ 0.25135 0.41855 -0.87186 -0.29519 0.32669 25 4XX 0.03073 0.03258 -0.01511 0.01467 0.04653 26 4YY -0.00885 -0.01999 -0.04038 -0.02413 0.01716 27 4ZZ 0.00757 -0.04697 0.00392 -0.00651 -0.02341 28 4XY -0.00870 0.00352 0.06915 0.00076 -0.03624 29 4XZ 0.03921 -0.03915 -0.02823 -0.05754 -0.00197 30 4YZ -0.00858 0.01376 0.02121 0.00212 -0.02911 31 3 C 1S 0.00601 0.00861 -0.02099 -0.00496 0.00222 32 2S -0.05196 -0.23856 0.31653 0.12196 -0.07266 33 2PX 0.25794 0.11990 -0.16635 -0.01888 0.00820 34 2PY 0.25377 0.19759 -0.74296 -0.17540 0.16652 35 2PZ 0.14002 -0.01653 -0.01231 0.08821 -0.01342 36 3S -1.78224 -0.23794 1.21836 0.06802 0.16213 37 3PX -1.61408 -0.68222 0.64420 -0.17316 0.50169 38 3PY -1.69111 -1.23805 3.41919 0.91979 -0.47445 39 3PZ -0.13918 0.08107 0.00248 -0.08050 -0.18497 40 4XX -0.03809 -0.00918 0.04771 -0.01268 -0.01869 41 4YY -0.01193 -0.02877 0.04548 0.00088 0.01078 42 4ZZ -0.00155 -0.01697 0.02130 0.03022 -0.00800 43 4XY -0.00188 -0.00976 -0.08820 -0.03247 0.04452 44 4XZ -0.01267 -0.03078 0.04833 0.01082 0.03494 45 4YZ 0.01852 -0.02859 -0.01640 -0.00291 0.03499 46 4 C 1S -0.01714 -0.00831 -0.00339 -0.04198 0.01214 47 2S -0.17355 0.08679 0.18683 0.32922 -0.14377 48 2PX 0.20162 0.09425 -0.00697 0.44765 -0.07354 49 2PY 0.12720 -0.08888 0.13890 -0.09843 -0.06403 50 2PZ 0.43096 0.31808 -0.02905 0.52376 -0.41848 51 3S 2.20870 0.41824 -0.99500 -0.83605 0.12794 52 3PX -1.49416 -0.95171 0.52484 -1.00391 0.60967 53 3PY -0.06413 0.34578 -0.53355 0.20469 0.13189 54 3PZ -1.82648 -1.24017 0.00754 -1.15399 1.35359 55 4XX 0.04357 -0.01148 -0.03898 0.03397 0.05211 56 4YY 0.00689 0.00317 0.04032 0.04683 -0.04752 57 4ZZ -0.02950 0.03488 0.01090 -0.05054 -0.01746 58 4XY -0.00240 0.02189 0.02132 0.01191 -0.02273 59 4XZ 0.00794 0.05399 -0.05289 -0.10656 -0.02897 60 4YZ -0.00114 -0.01394 -0.02881 0.07975 -0.00247 61 5 C 1S -0.01766 0.00004 0.01429 -0.00550 -0.00550 62 2S -0.27991 0.04843 0.32489 -0.08966 0.04886 63 2PX -0.09215 0.09964 0.08671 -0.03324 -0.14850 64 2PY 0.09230 -0.01196 -0.07369 0.09210 -0.01236 65 2PZ 0.07540 -0.08555 0.06501 0.05183 0.06739 66 3S -0.30601 -0.11768 -0.53685 -0.37711 -0.14730 67 3PX 0.11278 0.35473 0.12178 0.29467 0.04314 68 3PY 0.30735 -0.13973 0.07779 -0.15201 -0.24699 69 3PZ 0.00736 -0.03653 -0.29968 0.08929 -0.04116 70 4XX -0.04900 0.02954 0.02002 -0.07354 -0.05536 71 4YY -0.00681 -0.01222 -0.00025 0.02296 0.00103 72 4ZZ -0.03529 -0.02616 0.04672 0.00263 0.04106 73 4XY 0.01954 0.00688 -0.00461 0.03690 0.01395 74 4XZ 0.03372 -0.02516 -0.04115 0.05656 0.03334 75 4YZ 0.01084 0.05694 0.00406 -0.05687 -0.05755 76 6 O 1S -0.00636 -0.00465 -0.01186 0.00232 0.00248 77 2S -0.14466 0.10833 0.05748 -0.08062 0.06449 78 2PX -0.05545 -0.02948 0.00538 0.03024 0.01790 79 2PY -0.00080 0.11272 0.12507 -0.04600 0.05122 80 2PZ -0.06459 -0.15744 0.01722 0.17565 0.23533 81 3S 0.66218 -0.06579 0.09164 0.10011 -0.19021 82 3PX -0.25216 -0.05886 -0.11340 0.07069 0.14341 83 3PY -0.13983 -0.16279 -0.33853 0.08358 -0.12129 84 3PZ 0.12447 0.09616 0.00770 -0.24664 -0.29673 85 4XX -0.01844 0.04645 0.00970 0.00143 0.02070 86 4YY -0.03797 0.03726 0.01665 -0.02814 0.01913 87 4ZZ -0.04755 0.01768 0.00234 -0.05595 0.00642 88 4XY 0.03229 0.02898 -0.00080 -0.00932 -0.03435 89 4XZ -0.02011 0.01937 0.00651 -0.00757 -0.02136 90 4YZ -0.02339 -0.02299 -0.01280 0.02073 0.00628 91 7 O 1S -0.01344 0.00965 0.00526 -0.00294 -0.00212 92 2S 0.11063 -0.13743 -0.14497 0.20410 0.12295 93 2PX 0.07550 -0.13869 -0.00225 0.12173 0.18342 94 2PY -0.01741 0.10800 0.03429 -0.14755 -0.16465 95 2PZ -0.04214 0.05896 0.10348 -0.12850 -0.04558 96 3S 0.07885 -0.06559 0.15071 -0.26437 -0.14980 97 3PX -0.32344 0.27486 0.11832 -0.31997 -0.29861 98 3PY 0.07760 -0.18666 -0.13577 0.24165 0.27975 99 3PZ 0.19827 -0.20469 -0.13422 0.20479 0.15209 100 4XX 0.03457 -0.04598 -0.05192 0.07988 0.06250 101 4YY 0.04730 -0.04173 -0.05042 0.08758 0.04138 102 4ZZ 0.02562 -0.05360 -0.04352 0.06911 0.05424 103 4XY 0.00872 0.01687 -0.00625 -0.01953 -0.02238 104 4XZ -0.00521 0.00397 -0.00564 -0.01543 -0.00169 105 4YZ -0.00067 0.00840 -0.00589 0.01315 -0.01134 106 8 H 1S -0.14316 0.12470 -0.12259 -0.62418 -0.05446 107 2S 1.06386 0.75244 0.10906 1.71890 -0.86004 108 9 H 1S 0.12330 -0.00813 -0.29149 -0.00264 0.06756 109 2S -1.02170 -0.79790 2.21897 0.56230 -0.35626 110 10 C 1S -0.00210 -0.02055 -0.01409 0.00869 -0.02286 111 2S 0.00531 0.18516 0.04394 0.12508 0.48923 112 2PX 0.10983 -0.36361 0.07308 -0.10487 -0.21098 113 2PY 0.04842 -0.04457 0.04690 0.03099 0.34038 114 2PZ -0.38672 0.56439 -0.10880 0.17311 -0.05711 115 3S 1.02072 -0.56194 -1.30612 -0.72673 -1.11604 116 3PX 0.23737 0.78420 -0.79568 -0.21820 0.86387 117 3PY -0.51749 0.30898 -0.00103 -0.15175 -0.06838 118 3PZ 1.27562 -1.24494 0.05159 -0.42262 0.20123 119 4XX 0.06369 -0.01491 -0.04194 -0.02587 0.03922 120 4YY -0.03740 -0.00580 -0.00719 0.03957 -0.00092 121 4ZZ -0.02189 0.00535 0.02101 0.02234 -0.00105 122 4XY -0.04240 0.03173 0.01917 0.04289 0.00221 123 4XZ -0.01617 0.04379 -0.02529 0.04380 0.08703 124 4YZ 0.04144 -0.02650 0.02032 -0.05533 0.01053 125 11 N 1S -0.00596 -0.01029 -0.00238 0.00067 -0.01586 126 2S -0.02533 0.03404 -0.00736 0.07965 0.09554 127 2PX -0.15364 -0.17803 -0.01344 0.12615 -0.05778 128 2PY -0.06208 -0.05035 -0.08956 -0.03515 -0.17921 129 2PZ 0.08746 -0.09309 -0.05518 0.21168 -0.16806 130 3S 0.05487 0.17128 -0.01146 -0.11792 0.19811 131 3PX 0.30784 0.15347 0.04039 -0.23631 0.03296 132 3PY 0.14201 0.12632 0.08730 -0.08607 0.48653 133 3PZ -0.19511 0.33024 0.01088 -0.40362 0.19701 134 4XX -0.02971 -0.04525 -0.00781 0.01560 -0.02188 135 4YY 0.00539 0.04238 0.00399 0.02134 0.05512 136 4ZZ 0.00223 0.01464 -0.00217 0.01687 0.00893 137 4XY -0.00351 0.03689 0.00609 0.00056 0.04622 138 4XZ -0.03725 -0.01266 -0.00258 0.04518 0.01577 139 4YZ 0.01218 0.01710 -0.00967 0.00620 -0.02946 140 12 H 1S 0.14371 -0.02427 -0.05633 -0.12024 -0.25776 141 2S -0.24334 -0.02168 0.06997 -0.04205 0.36788 142 13 H 1S -0.09206 -0.29611 -0.03011 0.04872 -0.23912 143 2S 0.29968 0.37900 -0.04347 -0.22954 0.20728 144 14 H 1S 0.20282 -0.45873 -0.03838 -0.23661 -0.44097 145 2S -0.62542 1.14408 -0.22406 0.56976 0.77272 146 15 H 1S -0.22814 -0.04166 -0.11208 0.21116 -0.41438 147 2S 0.92158 -0.72467 0.22563 -0.29882 0.62569 148 16 H 1S 0.24147 0.17112 0.33926 -0.02782 0.36975 149 2S -1.82711 -0.36842 -1.13464 0.50173 -0.14748 76 77 78 79 80 V V V V V Eigenvalues -- 0.88676 0.90051 0.90880 0.93501 0.96153 1 1 C 1S -0.00283 -0.00756 0.01643 -0.00103 0.01444 2 2S -0.40187 0.25177 0.08520 0.08407 0.30613 3 2PX 0.01663 -0.17024 -0.11249 0.06087 0.07224 4 2PY -0.32913 0.24144 -0.15919 -0.04979 -0.08801 5 2PZ -0.19044 0.05212 0.10357 0.09868 0.15889 6 3S 1.14597 -0.95208 -0.18859 -0.00383 -0.80707 7 3PX 0.02438 0.41210 0.37665 -0.10163 -0.39045 8 3PY 0.34202 -0.11886 0.10487 0.00139 0.59869 9 3PZ 0.36412 0.09430 -0.33189 -0.25307 0.07408 10 4XX -0.04206 0.00196 0.01541 0.02456 0.04952 11 4YY -0.00060 -0.00980 0.00612 0.01928 0.07368 12 4ZZ 0.00432 0.00305 -0.00379 -0.02223 -0.10765 13 4XY -0.03194 0.01435 -0.01051 -0.01798 -0.01028 14 4XZ -0.00304 0.00253 0.03267 -0.00535 -0.01157 15 4YZ 0.07154 -0.03675 0.03674 -0.01561 -0.04887 16 2 C 1S 0.00922 -0.00770 0.00778 -0.00259 0.00226 17 2S -0.01445 -0.03216 0.09023 0.02764 0.07070 18 2PX -0.11173 -0.11034 0.12682 -0.08860 -0.07642 19 2PY -0.01406 -0.08085 -0.32038 0.05289 0.11492 20 2PZ -0.10263 -0.03382 0.11927 -0.03810 0.02317 21 3S 0.33691 0.44573 -0.65559 -0.61942 -0.27083 22 3PX -0.26782 0.21359 -1.14466 0.65381 0.84580 23 3PY 0.35098 0.05374 1.82578 -0.31540 -0.39817 24 3PZ -0.06068 0.03470 -0.55114 0.23734 0.09094 25 4XX 0.03905 -0.01440 0.02062 -0.00281 0.02851 26 4YY 0.01185 -0.00794 0.01222 -0.00713 -0.00706 27 4ZZ -0.05164 0.01362 -0.03738 0.00779 0.00679 28 4XY -0.04898 0.01457 0.02835 0.00985 -0.02748 29 4XZ -0.02823 0.02137 -0.03517 -0.00889 0.05249 30 4YZ -0.01000 -0.00496 0.01602 0.02352 0.04101 31 3 C 1S 0.00802 -0.00427 0.00242 -0.00264 -0.00107 32 2S 0.18414 0.06140 -0.10268 -0.17806 -0.11821 33 2PX 0.04024 -0.09243 0.10043 0.12786 0.09227 34 2PY 0.32213 -0.18361 0.08197 0.10161 0.00155 35 2PZ -0.04100 -0.05919 -0.05613 0.01148 0.00294 36 3S 0.10704 -0.60943 1.67873 0.40771 0.17259 37 3PX -0.18277 0.07013 -0.51029 -0.16201 0.02827 38 3PY -0.37809 0.23604 0.66229 -0.02975 0.37073 39 3PZ -0.04299 0.25168 -0.16014 -0.10535 -0.04975 40 4XX -0.01818 -0.00910 -0.00279 -0.02399 -0.04001 41 4YY 0.05050 0.00447 0.03835 -0.00571 0.01857 42 4ZZ -0.01453 -0.00007 -0.03250 0.01354 0.01189 43 4XY 0.04183 -0.01296 -0.03043 0.02520 0.04766 44 4XZ 0.01689 -0.05807 -0.00197 0.04925 0.07798 45 4YZ -0.00212 -0.01556 -0.05477 0.01422 0.02264 46 4 C 1S 0.01441 -0.01141 0.00621 0.01334 0.01840 47 2S -0.06275 0.08182 -0.16038 0.16372 0.23522 48 2PX 0.01750 0.12240 0.05241 -0.00209 -0.05260 49 2PY -0.04296 0.04250 0.05819 -0.01234 0.07110 50 2PZ -0.02200 0.18030 -0.30696 0.03973 0.05279 51 3S -0.19415 -0.16282 0.24086 -0.45364 -0.46837 52 3PX -0.08395 -0.53526 -0.51678 0.38376 0.49707 53 3PY -0.26625 0.09982 -0.12166 -0.24323 -0.40588 54 3PZ 0.34093 -0.83805 0.82273 0.41340 0.55181 55 4XX 0.03360 -0.03063 -0.03985 0.05491 0.08047 56 4YY -0.00170 -0.02181 -0.00139 0.04122 0.08076 57 4ZZ -0.03698 0.05843 0.02765 -0.06313 -0.10918 58 4XY 0.00202 -0.02103 0.00356 0.01084 0.00450 59 4XZ 0.01922 0.02983 0.04768 -0.05354 -0.05790 60 4YZ -0.02624 0.02793 -0.01108 -0.03436 -0.07988 61 5 C 1S 0.00529 -0.01281 -0.03852 0.00478 -0.00623 62 2S -0.02324 -0.21155 -0.67096 0.05822 -0.27812 63 2PX 0.04908 0.01278 -0.05283 -0.00685 0.00473 64 2PY 0.01948 0.04235 -0.00736 -0.05837 -0.13967 65 2PZ -0.06486 0.02302 0.04772 0.03836 0.06779 66 3S 0.65556 -0.15219 0.87452 0.18372 0.92300 67 3PX -0.38651 0.25581 0.00955 -0.22939 -0.48396 68 3PY 0.11528 -0.13020 -0.29065 0.18112 0.62994 69 3PZ 0.28924 -0.05666 0.20997 -0.00940 0.02544 70 4XX 0.01877 -0.01226 -0.08069 0.00350 0.00058 71 4YY 0.01029 -0.01059 -0.06876 -0.04022 -0.10562 72 4ZZ 0.01627 -0.05455 -0.02873 0.05628 0.06924 73 4XY -0.05968 0.07963 0.13253 -0.04149 -0.02960 74 4XZ -0.03036 0.02876 0.05688 -0.00896 0.01189 75 4YZ 0.03349 -0.01461 -0.00921 0.01140 0.04064 76 6 O 1S 0.00706 -0.00612 -0.00814 0.00563 0.00210 77 2S -0.09978 0.05823 0.30325 0.10436 0.32165 78 2PX 0.08660 -0.13772 -0.13847 0.00271 0.01779 79 2PY -0.05977 0.00876 0.25818 0.10580 0.27408 80 2PZ 0.11068 -0.19241 -0.13607 -0.04642 -0.35521 81 3S -0.12611 0.08645 -0.52859 -0.36700 -0.75833 82 3PX -0.11446 0.11906 0.22401 0.03286 -0.16598 83 3PY 0.18871 -0.08549 -0.50565 -0.09695 -0.34984 84 3PZ -0.23754 0.24746 0.20285 0.07469 0.60957 85 4XX -0.03650 0.04014 0.13144 0.01453 0.07141 86 4YY -0.02556 0.01104 0.07028 0.04624 0.10045 87 4ZZ -0.03733 0.01076 0.08972 0.05226 0.15695 88 4XY 0.02584 0.00467 -0.00308 0.00280 0.00745 89 4XZ 0.02909 -0.00910 0.01915 -0.00150 0.00664 90 4YZ -0.03417 0.02653 0.02256 0.01187 0.05771 91 7 O 1S -0.00167 0.00131 -0.00044 -0.00335 -0.00756 92 2S -0.09172 0.08306 0.13225 -0.03812 -0.02760 93 2PX -0.04366 0.05975 0.27910 -0.03293 0.04248 94 2PY 0.16467 -0.05207 -0.08591 0.02398 0.10289 95 2PZ 0.09418 -0.12255 -0.16148 0.15276 0.34237 96 3S 0.22114 -0.20642 -0.28815 0.15011 0.20622 97 3PX 0.15515 -0.18557 -0.51777 0.08773 -0.03698 98 3PY -0.20066 0.09494 0.23307 -0.06162 -0.21090 99 3PZ -0.16716 0.17069 0.30827 -0.15131 -0.31116 100 4XX -0.04232 0.03629 0.07986 -0.02258 -0.02498 101 4YY -0.04389 0.05425 0.07607 -0.03477 -0.04898 102 4ZZ -0.04318 0.03297 0.06772 -0.01602 -0.00661 103 4XY 0.00613 0.00667 0.01009 -0.00152 0.01858 104 4XZ 0.01492 -0.00965 0.01154 0.01004 0.02647 105 4YZ -0.00794 0.01677 0.01132 -0.00822 0.00121 106 8 H 1S -0.08577 0.18935 0.24017 -0.30339 -0.38514 107 2S -0.12753 0.45971 -0.59395 0.04521 0.00617 108 9 H 1S 0.29373 -0.01059 0.06050 0.14027 0.21505 109 2S -0.53401 0.29524 -0.05627 -0.26848 -0.01896 110 10 C 1S 0.01220 -0.00852 0.00685 0.01218 -0.01093 111 2S -0.12656 0.22129 -0.45680 -0.54548 0.39888 112 2PX -0.03661 -0.06378 0.02071 0.14813 0.04206 113 2PY -0.03788 0.00844 -0.11433 -0.24021 0.21968 114 2PZ 0.14776 -0.14644 0.06553 -0.08988 -0.02234 115 3S 0.14431 -0.83865 0.29273 1.53429 -0.15833 116 3PX -0.50527 0.38236 -0.89830 0.29989 0.06483 117 3PY -0.12928 0.45597 -0.24770 0.42227 -0.56358 118 3PZ -0.47446 0.15966 -0.29979 0.48027 0.31490 119 4XX -0.04384 0.02025 -0.07072 -0.05625 0.05242 120 4YY 0.03576 -0.00379 -0.01841 -0.03968 0.03805 121 4ZZ 0.00421 -0.01651 0.02623 0.02874 -0.03376 122 4XY 0.00640 -0.06706 0.04602 -0.01684 -0.00894 123 4XZ 0.03669 -0.00677 -0.01521 -0.02581 0.04226 124 4YZ -0.04875 0.06644 -0.03882 -0.03094 0.00386 125 11 N 1S 0.01376 0.00102 -0.00100 -0.02958 0.00612 126 2S -0.13281 -0.04978 -0.05158 0.60929 -0.17908 127 2PX 0.49119 0.36876 0.02779 -0.04406 0.06920 128 2PY -0.09784 -0.30833 0.01921 -0.33694 0.09889 129 2PZ -0.10086 -0.54195 0.17432 -0.36325 0.14220 130 3S -0.03909 0.29092 -0.20169 -1.13085 0.32659 131 3PX -0.58365 -0.32980 -0.09550 -0.01257 -0.05963 132 3PY -0.13531 0.73122 -0.35051 0.64628 -0.22946 133 3PZ 0.06111 1.07046 -0.46419 0.48216 -0.34024 134 4XX 0.07223 0.05995 -0.01958 0.04101 -0.01314 135 4YY -0.03734 0.00000 -0.01477 0.09455 -0.02709 136 4ZZ -0.09199 -0.08144 -0.00483 0.12360 -0.04117 137 4XY -0.05395 0.00755 -0.02355 0.06058 -0.02203 138 4XZ 0.07674 -0.00023 0.02591 0.02567 0.01031 139 4YZ -0.03753 -0.04200 -0.01349 -0.05308 0.01786 140 12 H 1S -0.31797 -0.22248 -0.09369 -0.47605 0.06931 141 2S 0.54702 1.11956 -0.22097 1.06489 -0.34390 142 13 H 1S 0.61204 0.32281 0.04467 -0.48414 0.18396 143 2S -1.03995 -0.53533 -0.20163 0.55269 -0.25497 144 14 H 1S -0.15464 0.00335 0.05596 0.26758 -0.23320 145 2S 0.26159 -0.10577 -0.23815 -0.77880 0.39286 146 15 H 1S 0.27881 -0.35932 0.30336 0.35375 -0.21062 147 2S -0.47089 0.40386 -0.52033 -0.59627 0.67862 148 16 H 1S 0.31409 -0.24321 0.14394 -0.03079 -0.20797 149 2S -0.90384 0.44295 -0.03713 0.15888 0.10481 81 82 83 84 85 V V V V V Eigenvalues -- 0.96737 0.98046 1.03399 1.05088 1.07110 1 1 C 1S -0.00676 0.02061 -0.00139 -0.02716 0.00224 2 2S -0.15179 -0.05112 -0.07550 -0.15484 0.15137 3 2PX -0.06479 0.13719 -0.01948 -0.00452 -0.03585 4 2PY -0.10488 -0.03261 -0.06861 0.04273 -0.13926 5 2PZ -0.03612 -0.17437 0.08141 0.03366 -0.04221 6 3S -1.38667 -0.75703 -0.89884 -0.03561 -0.43911 7 3PX 0.73165 -0.78674 0.51591 0.00136 -0.03343 8 3PY 1.48476 1.01270 0.74284 -0.10694 0.85015 9 3PZ 0.84807 1.46028 0.24056 0.08539 0.32799 10 4XX -0.10334 0.04218 -0.03120 -0.12884 0.05382 11 4YY -0.01214 -0.02109 -0.00828 -0.01433 0.00799 12 4ZZ 0.00636 -0.05356 -0.01800 0.07205 -0.04692 13 4XY 0.01581 -0.01091 -0.01974 0.00636 0.00417 14 4XZ 0.05073 -0.01252 0.03413 0.02978 -0.05540 15 4YZ -0.08463 -0.02618 -0.00932 -0.01170 -0.03329 16 2 C 1S -0.03318 -0.00639 -0.00214 -0.02586 -0.01263 17 2S -0.77593 0.29590 -0.21294 -1.03395 -0.52776 18 2PX -0.13051 0.03339 -0.18802 -0.10194 0.04684 19 2PY 0.02610 0.03586 0.06771 0.22606 0.25413 20 2PZ 0.07114 0.29940 -0.23037 0.11744 -0.00149 21 3S 3.30975 0.19584 2.14836 3.05731 2.20552 22 3PX 2.06671 0.70562 0.78594 0.34568 0.96280 23 3PY -0.46453 -0.13591 0.04395 -1.29778 -1.72691 24 3PZ 0.10059 -1.18737 0.50250 -0.26832 0.28827 25 4XX -0.02118 0.02850 0.01775 -0.08006 -0.04906 26 4YY -0.06926 0.03018 0.03522 -0.03766 0.02137 27 4ZZ 0.01470 -0.01897 -0.05597 0.00575 -0.00612 28 4XY -0.02743 -0.02368 -0.03058 -0.04609 -0.00557 29 4XZ -0.01867 0.01418 -0.00707 -0.05439 0.02916 30 4YZ -0.01668 0.06252 -0.00147 -0.02185 0.04405 31 3 C 1S -0.01159 0.01146 0.00262 -0.00464 0.00478 32 2S -0.20264 0.17097 0.66511 0.42848 0.31377 33 2PX 0.04148 0.05616 -0.27407 -0.22963 0.01861 34 2PY 0.05195 -0.14158 0.08268 0.09676 0.13542 35 2PZ 0.09171 -0.00047 -0.13204 -0.01826 0.01872 36 3S -1.38503 -0.95286 -1.86433 -2.39222 -2.18866 37 3PX -0.36152 -0.53825 0.55860 1.00015 0.53171 38 3PY -1.25602 -0.21673 -0.46862 -0.88439 -1.08520 39 3PZ 0.10353 0.50015 0.28160 0.41100 0.18110 40 4XX -0.03797 0.02563 0.02101 -0.02384 0.01903 41 4YY -0.05371 -0.01313 0.04956 0.00559 -0.02724 42 4ZZ 0.03219 0.00247 -0.01061 0.04569 0.03641 43 4XY 0.01333 -0.00746 0.02918 0.06204 0.04617 44 4XZ -0.03530 -0.00852 -0.00389 -0.00845 0.07361 45 4YZ 0.02560 -0.08336 -0.02023 0.03264 0.02819 46 4 C 1S -0.00437 -0.01395 0.00497 0.01112 0.02384 47 2S -0.26957 -0.20221 0.09805 0.12736 0.38097 48 2PX -0.09072 -0.13319 0.10115 0.15975 0.01584 49 2PY 0.08105 0.12319 -0.00938 -0.07505 -0.03615 50 2PZ -0.01774 0.00400 0.07516 0.02601 -0.04012 51 3S 2.59469 1.49659 0.13518 -0.10619 0.23295 52 3PX 0.11508 -0.27290 -0.39174 -0.26476 0.13198 53 3PY 0.31874 0.12011 0.14373 0.38379 0.23905 54 3PZ -1.15855 -0.88781 -0.44700 -0.62138 -0.20076 55 4XX 0.01250 -0.05523 0.01685 0.05300 0.08752 56 4YY -0.03040 0.01006 0.00294 -0.06915 0.02056 57 4ZZ 0.03925 0.02874 0.00795 0.04944 -0.03007 58 4XY -0.04698 0.00457 -0.01641 -0.05456 0.02657 59 4XZ -0.02733 0.06490 0.02677 -0.00539 -0.04918 60 4YZ 0.01948 0.00192 -0.00753 0.01461 -0.06955 61 5 C 1S 0.01617 -0.00941 -0.00774 0.00800 -0.00399 62 2S 0.65400 -0.20780 -0.15595 0.28627 0.10632 63 2PX -0.16079 0.01529 0.05451 -0.18812 -0.00245 64 2PY -0.04639 0.04820 -0.01050 -0.03235 -0.13110 65 2PZ 0.20716 -0.02748 0.07820 -0.02781 0.18249 66 3S -2.50713 0.08379 0.09447 -0.94461 -0.51499 67 3PX 1.04085 -0.15177 0.10219 0.98532 -0.02801 68 3PY -0.21069 0.38589 0.10354 -0.14373 0.49212 69 3PZ -1.07284 -0.12746 -0.23062 -0.02586 -0.75216 70 4XX -0.05074 0.01045 -0.02870 0.03786 -0.05878 71 4YY 0.05265 0.01865 -0.01984 0.04053 -0.10785 72 4ZZ 0.00732 -0.05258 0.01802 -0.06530 0.16382 73 4XY 0.01611 0.01318 0.02729 0.04979 0.03867 74 4XZ 0.01378 -0.00831 0.03436 -0.00315 -0.04519 75 4YZ -0.05794 0.01373 0.00856 -0.09595 -0.02447 76 6 O 1S -0.01436 -0.01036 -0.00323 -0.00991 -0.00604 77 2S 0.01467 -0.18117 0.03186 -0.14163 -0.08947 78 2PX 0.18510 -0.07292 0.30643 -0.07046 -0.06248 79 2PY 0.20372 -0.19596 0.20954 -0.14472 0.10698 80 2PZ -0.07787 -0.17145 0.02395 -0.16711 0.06480 81 3S 0.75769 0.73479 -0.08633 0.67786 0.14935 82 3PX -0.31913 -0.20033 -0.49237 0.08123 0.04506 83 3PY -0.67476 0.24794 -0.36405 0.03436 -0.32850 84 3PZ 0.29485 0.43647 0.03583 0.27660 0.04854 85 4XX 0.05046 -0.06120 0.01994 0.04533 -0.07452 86 4YY 0.02444 -0.06287 0.00397 -0.02818 -0.02854 87 4ZZ -0.03964 -0.03330 0.01955 -0.14355 0.04252 88 4XY -0.06603 0.00940 -0.00287 0.00083 0.01914 89 4XZ -0.03084 -0.00364 0.03775 -0.02260 -0.01153 90 4YZ 0.04768 -0.00517 0.04132 0.00606 0.03827 91 7 O 1S -0.00053 -0.00499 0.00137 0.00325 -0.00222 92 2S -0.05759 -0.05377 -0.01361 -0.02503 -0.05870 93 2PX -0.23379 -0.00235 -0.09785 0.40549 -0.09294 94 2PY -0.42312 0.17928 -0.04253 0.18527 0.41439 95 2PZ -0.06986 -0.10016 -0.17809 0.28821 -0.51765 96 3S -0.04241 0.20212 -0.07092 -0.15623 0.14032 97 3PX 0.17307 -0.04795 0.08999 -0.66159 0.13764 98 3PY 0.51350 -0.24583 0.02762 -0.26128 -0.68657 99 3PZ 0.21293 0.19186 0.27633 -0.44380 0.90436 100 4XX -0.00774 -0.02596 0.01059 -0.03372 0.00477 101 4YY -0.02651 -0.00087 -0.00913 0.03328 0.01375 102 4ZZ -0.00264 -0.02711 0.01023 0.00918 -0.06313 103 4XY -0.00295 0.01597 0.00720 0.00573 -0.06272 104 4XZ -0.03695 0.00280 0.01435 -0.02146 0.04443 105 4YZ -0.02835 0.00334 0.00837 0.01578 -0.01037 106 8 H 1S 0.14118 0.28810 0.03662 0.12569 -0.03346 107 2S 0.02476 -0.02274 0.31065 0.33736 0.22443 108 9 H 1S -0.08724 -0.18758 0.14393 0.10523 0.03841 109 2S -0.46205 0.15815 0.11029 0.08746 -0.09676 110 10 C 1S -0.01113 0.01356 0.02331 -0.01610 -0.02173 111 2S -0.08216 0.56144 0.27004 -0.45887 -0.33676 112 2PX 0.17143 0.09572 -0.08442 -0.03269 0.01485 113 2PY -0.07215 0.25692 0.12671 0.02855 -0.00256 114 2PZ -0.01181 -0.05478 -0.02701 -0.13381 -0.01373 115 3S 1.11804 -0.93923 -0.75865 0.85621 1.22202 116 3PX -0.39185 -0.56792 -0.29157 -0.35929 0.40007 117 3PY -0.13837 -0.86058 -0.23935 0.32521 0.35668 118 3PZ 0.45253 0.98028 -0.08914 0.43674 0.26293 119 4XX -0.01079 0.03524 0.00358 -0.05405 -0.04110 120 4YY 0.03131 0.08598 -0.00997 -0.00463 0.00887 121 4ZZ -0.02995 -0.02127 0.05338 -0.01056 -0.02864 122 4XY 0.03755 0.05899 -0.03548 0.02874 -0.00313 123 4XZ 0.00074 0.03470 0.01772 -0.01514 -0.01030 124 4YZ -0.03427 -0.09102 -0.01284 -0.01174 0.01992 125 11 N 1S 0.00255 -0.00606 0.01587 0.00500 -0.00996 126 2S 0.02042 0.47126 0.34331 0.01652 -0.21620 127 2PX 0.23754 -0.01959 -0.53075 -0.11310 0.12877 128 2PY -0.04570 -0.05770 0.21168 0.08879 -0.02297 129 2PZ 0.12463 0.08508 -0.21380 -0.00210 0.05111 130 3S -0.11570 -0.97193 -1.12262 -0.15237 0.65719 131 3PX -0.40954 0.09541 1.36300 0.14043 -0.44397 132 3PY -0.12814 -0.07195 -0.46030 -0.22683 0.15356 133 3PZ -0.41428 -0.62522 0.43409 -0.19919 -0.16312 134 4XX 0.01277 0.04923 0.10138 0.01588 -0.04316 135 4YY -0.00295 0.09148 0.09845 -0.00729 -0.07694 136 4ZZ 0.01143 0.08503 -0.02130 0.02356 0.01390 137 4XY -0.01208 0.00491 -0.05272 -0.00802 0.03422 138 4XZ 0.04535 0.11722 0.01482 0.02868 -0.00881 139 4YZ 0.03015 0.03387 -0.03303 0.00210 -0.00384 140 12 H 1S -0.06828 -0.40809 -0.14403 -0.05101 0.04472 141 2S -0.02325 0.22923 0.19457 -0.11617 -0.14266 142 13 H 1S 0.07185 -0.10655 0.23476 -0.07255 -0.16818 143 2S -0.40285 0.19570 0.92662 0.13054 -0.27185 144 14 H 1S -0.19357 -0.38088 0.08382 -0.13314 -0.09770 145 2S -0.20036 0.43657 0.12534 -0.48206 -0.25262 146 15 H 1S 0.08084 0.25767 0.14406 -0.03156 -0.12987 147 2S -0.02576 0.69712 0.18098 -0.12416 -0.12402 148 16 H 1S -0.23964 -0.29861 -0.08634 0.00671 -0.12339 149 2S -0.60745 -0.60206 -0.25136 0.00427 -0.28458 86 87 88 89 90 V V V V V Eigenvalues -- 1.10043 1.14517 1.19738 1.22188 1.23973 1 1 C 1S 0.01778 0.02347 -0.04307 -0.04102 -0.00143 2 2S 0.09231 0.31022 -0.73408 -0.55809 -0.03751 3 2PX 0.06836 0.02796 0.05748 0.06304 0.08969 4 2PY 0.04361 -0.03696 0.15432 -0.02242 0.06967 5 2PZ 0.10004 0.05961 0.10574 0.17197 0.07681 6 3S -2.09856 -0.92893 1.22208 2.17226 -0.44953 7 3PX 0.65189 0.60381 -0.43506 -0.85723 -0.21823 8 3PY 0.69104 -0.01690 0.40541 -1.30675 -1.05881 9 3PZ 0.06233 -0.53110 -0.63304 -1.07981 0.11733 10 4XX -0.03574 -0.00038 -0.11463 -0.08396 -0.21432 11 4YY -0.01440 0.05525 -0.11196 -0.11003 0.12067 12 4ZZ 0.02031 0.02960 0.12599 0.12623 0.05171 13 4XY -0.01787 -0.02690 0.04234 -0.06872 0.07120 14 4XZ 0.01080 -0.10599 0.08329 0.16553 0.09470 15 4YZ -0.01215 0.00950 -0.02280 0.05094 0.00846 16 2 C 1S -0.02834 -0.01480 0.02107 -0.00412 0.00750 17 2S -0.09766 -0.24564 0.46636 -0.21332 0.44043 18 2PX -0.05278 -0.14096 -0.19639 0.13912 -0.18610 19 2PY -0.19482 -0.32727 0.09620 0.09661 -0.22938 20 2PZ -0.15039 0.04359 -0.05264 -0.03654 -0.01752 21 3S 2.38340 -0.11812 -1.91767 0.22041 -1.58254 22 3PX 1.86904 -0.35794 0.83019 -1.73085 1.21949 23 3PY 0.30819 2.31388 -0.82669 -0.81903 0.69911 24 3PZ 1.00955 -0.34527 0.49711 0.12924 0.29885 25 4XX -0.00291 -0.03798 0.07983 -0.05564 0.11745 26 4YY -0.04158 -0.06385 -0.03057 -0.00145 -0.02938 27 4ZZ 0.05407 0.06623 -0.02564 0.02327 -0.06185 28 4XY -0.00791 -0.03367 -0.01510 0.03304 -0.08057 29 4XZ 0.02513 0.02799 -0.07614 -0.07328 -0.08035 30 4YZ -0.05149 0.03133 -0.07495 -0.20964 0.03756 31 3 C 1S 0.00112 -0.03952 -0.00703 0.02847 -0.01247 32 2S -0.22717 -0.86339 -0.10644 0.41563 -0.26870 33 2PX 0.16066 -0.09535 -0.10476 0.15718 -0.00655 34 2PY -0.02396 -0.03417 -0.13147 0.06518 -0.06087 35 2PZ 0.11442 -0.04429 0.03999 -0.03106 0.00326 36 3S -1.05316 4.07382 -0.76190 -0.91270 1.76256 37 3PX -1.13579 0.38332 -0.34647 0.22193 -0.30464 38 3PY -1.96807 1.35596 -0.06598 -0.18367 -0.44689 39 3PZ -0.53780 0.01520 -0.10434 -0.11823 -0.09033 40 4XX 0.03059 -0.15270 -0.03551 0.14359 -0.04357 41 4YY -0.09742 0.00724 0.00303 -0.02597 0.01529 42 4ZZ 0.01299 0.06639 -0.01776 -0.07589 0.01380 43 4XY -0.07799 -0.01752 -0.02558 -0.03900 0.01198 44 4XZ 0.00350 0.03818 -0.12172 -0.03672 0.06456 45 4YZ 0.04509 0.03588 -0.01067 0.09609 -0.06885 46 4 C 1S -0.00904 0.00919 -0.06727 -0.00556 0.01539 47 2S 0.17002 0.11964 -1.09682 -0.21216 0.43038 48 2PX -0.04751 -0.08783 0.01959 -0.02628 -0.14225 49 2PY -0.02278 -0.08078 -0.05631 -0.09904 -0.09705 50 2PZ -0.05373 -0.03006 0.14263 -0.11429 -0.11806 51 3S 1.60593 -0.67388 3.32032 0.34596 -0.63254 52 3PX -0.95242 1.13064 0.10110 0.70885 1.26904 53 3PY 0.21649 0.55318 0.23197 -0.13117 -0.02405 54 3PZ -0.65802 0.27370 -0.82934 0.77565 0.32503 55 4XX 0.00009 0.01704 -0.14884 -0.04196 0.13742 56 4YY 0.02700 -0.02688 -0.08530 0.06931 -0.04190 57 4ZZ 0.01875 0.02211 0.08318 -0.06109 -0.04943 58 4XY 0.02980 -0.05711 -0.02202 0.10951 -0.05556 59 4XZ -0.00396 -0.11161 -0.02015 -0.02064 -0.04440 60 4YZ -0.01090 -0.06987 0.15790 0.08928 -0.01172 61 5 C 1S -0.00306 0.02180 0.01885 -0.00033 0.01366 62 2S 0.11813 0.52752 0.26669 0.00890 0.20392 63 2PX -0.13538 -0.06386 -0.00093 0.07905 -0.05460 64 2PY -0.13936 -0.03155 -0.16974 -0.06270 -0.03442 65 2PZ -0.03467 0.08766 0.07520 0.10192 0.15920 66 3S -0.47212 -1.88676 -2.15035 0.05653 0.14983 67 3PX 1.02035 0.26071 0.63410 -0.34614 -0.09665 68 3PY 0.39522 -0.67462 0.43622 0.08329 0.59753 69 3PZ -0.04872 -0.36037 -0.57489 -0.80271 -1.19961 70 4XX 0.00822 -0.01797 0.08084 -0.07315 -0.04581 71 4YY -0.02106 -0.03549 -0.04266 0.05331 0.01353 72 4ZZ 0.00782 0.06685 -0.11604 0.01297 0.08724 73 4XY 0.03851 0.01936 0.13230 0.03939 -0.02961 74 4XZ 0.00034 -0.09913 -0.06045 -0.00256 0.04291 75 4YZ -0.04845 -0.06426 -0.06628 0.06609 -0.07261 76 6 O 1S -0.00757 -0.01189 0.00223 0.00376 0.00197 77 2S -0.04867 -0.13405 0.01530 0.06964 0.03314 78 2PX 0.31956 -0.48542 -0.16703 -0.12928 0.13266 79 2PY 0.16021 0.00861 0.30162 -0.11732 -0.29146 80 2PZ 0.17536 0.08452 0.07891 -0.33900 -0.33549 81 3S 0.28256 0.72113 -0.18452 -0.59529 -0.23078 82 3PX -0.61306 1.02678 0.58522 0.37300 -0.48686 83 3PY -0.42098 -0.33796 -0.70999 0.38102 0.76807 84 3PZ -0.18497 -0.15501 -0.23126 0.64107 0.92274 85 4XX 0.01590 -0.03366 0.11991 0.16638 0.09343 86 4YY -0.04870 -0.03766 -0.01641 0.02499 0.06290 87 4ZZ -0.00889 -0.04983 -0.06222 -0.13758 -0.13357 88 4XY -0.02833 0.01675 0.04424 0.06215 0.00270 89 4XZ 0.01904 -0.07053 -0.01249 0.04570 -0.01200 90 4YZ 0.00751 -0.04184 0.01761 -0.02424 0.09406 91 7 O 1S 0.00772 -0.00508 -0.00711 0.00519 0.00675 92 2S -0.00571 -0.03626 0.06663 0.02440 0.07531 93 2PX 0.33869 -0.04161 -0.06215 -0.06798 -0.05198 94 2PY 0.29742 0.01813 0.23040 -0.00240 0.07940 95 2PZ 0.04860 -0.06735 0.02102 -0.13971 -0.13253 96 3S -0.26142 0.18260 0.12073 -0.16060 -0.36557 97 3PX -0.55964 0.06521 -0.11500 0.26421 0.19803 98 3PY -0.56341 0.06259 -0.47590 -0.01180 -0.27086 99 3PZ -0.13841 0.16681 0.08634 0.37545 0.40340 100 4XX -0.01931 -0.01731 -0.06263 0.09075 0.07424 101 4YY 0.03113 0.01992 0.09742 -0.00003 -0.00234 102 4ZZ 0.02945 -0.05761 -0.01616 -0.04872 -0.00066 103 4XY -0.01998 -0.06912 -0.08367 0.01759 -0.00763 104 4XZ 0.01023 -0.02117 -0.05472 0.00260 0.04623 105 4YZ 0.02562 -0.05058 0.00906 -0.01746 -0.00056 106 8 H 1S 0.12922 -0.10103 -0.17450 -0.22179 -0.11754 107 2S 0.32538 -0.15123 -0.14334 -0.40581 -0.19247 108 9 H 1S -0.48193 0.08343 -0.00989 0.10759 -0.43598 109 2S -0.80075 -0.07295 0.02364 0.07630 -0.39842 110 10 C 1S 0.02295 0.01068 -0.00417 0.02406 -0.01128 111 2S 0.65053 0.27432 -0.03681 0.53086 -0.17268 112 2PX 0.17053 0.05564 0.03870 0.02232 0.03144 113 2PY -0.16283 0.02159 0.05721 -0.03460 -0.06096 114 2PZ 0.09664 -0.07394 0.06620 0.08148 -0.01681 115 3S -0.45329 -0.83003 0.73543 -1.42912 0.80672 116 3PX -0.02634 -1.29252 0.88071 -0.31690 0.50952 117 3PY -0.19042 -0.75200 -0.04464 0.22614 -0.13717 118 3PZ -0.35159 -0.09386 0.18889 -0.93963 0.44838 119 4XX 0.08033 0.07407 -0.01263 0.02769 -0.01799 120 4YY 0.01832 -0.01307 -0.03961 0.07873 -0.14860 121 4ZZ -0.00494 -0.01501 0.05970 -0.03321 0.13610 122 4XY 0.01208 0.05034 -0.05466 0.01754 0.00214 123 4XZ -0.03065 -0.03002 0.07916 -0.06024 0.11765 124 4YZ 0.01521 -0.01224 -0.04242 0.03793 -0.00825 125 11 N 1S 0.01644 0.03553 -0.02795 0.03670 -0.02628 126 2S 0.33948 0.44599 -0.36835 0.58543 -0.47926 127 2PX 0.13948 -0.16758 -0.06541 0.11541 -0.12986 128 2PY -0.05198 0.14955 -0.05475 0.05905 -0.07731 129 2PZ -0.02265 -0.05265 0.02534 -0.01556 -0.00436 130 3S -0.74388 -1.66408 1.03655 -1.33399 1.10878 131 3PX -0.10247 0.63139 0.14064 -0.42057 0.49247 132 3PY 0.03880 -0.74516 0.28930 -0.09223 0.15808 133 3PZ 0.30484 0.02835 -0.07802 0.36054 -0.05576 134 4XX 0.07609 0.11211 -0.10733 0.18549 -0.15352 135 4YY 0.08250 0.15141 -0.06723 0.05747 0.00304 136 4ZZ 0.01675 -0.01968 -0.03457 0.07707 -0.10781 137 4XY -0.00681 -0.09579 0.00970 0.04769 -0.04202 138 4XZ -0.01747 0.03248 -0.01065 -0.02009 -0.05169 139 4YZ 0.06909 0.07089 -0.10385 0.09171 -0.12002 140 12 H 1S 0.13898 -0.00593 -0.11826 0.25804 -0.13174 141 2S 0.26833 0.04362 -0.12332 0.31593 -0.20872 142 13 H 1S 0.16711 0.37949 -0.09855 0.02693 0.06347 143 2S 0.01021 0.37431 -0.03399 0.07565 0.02477 144 14 H 1S 0.17073 0.00020 0.00096 0.18492 0.00534 145 2S 0.24014 -0.03315 0.21736 0.32274 -0.08768 146 15 H 1S 0.08843 0.07677 0.03040 -0.07029 0.06494 147 2S 0.10139 0.36735 -0.07433 -0.07734 0.02902 148 16 H 1S 0.04097 0.13505 -0.17103 0.24666 0.19811 149 2S -0.01471 0.22825 -0.13826 0.35386 0.28595 91 92 93 94 95 V V V V V Eigenvalues -- 1.32602 1.37396 1.40656 1.45650 1.48231 1 1 C 1S 0.00987 0.00205 -0.00098 -0.03903 0.04561 2 2S 0.31210 0.01116 -0.07515 -0.67871 0.64722 3 2PX -0.08712 -0.03427 0.02882 -0.03751 -0.12626 4 2PY -0.14515 -0.09289 0.02768 -0.06644 0.08342 5 2PZ -0.15580 -0.04939 0.04495 0.03922 -0.00119 6 3S 1.62712 1.17901 0.03037 3.84179 -3.34497 7 3PX -0.27511 -0.20660 0.12211 -0.08807 0.32104 8 3PY -1.13348 -0.26761 -0.10085 -1.58055 1.15626 9 3PZ 0.44825 0.23840 -0.08954 0.02682 0.10875 10 4XX -0.04744 0.05460 0.06284 0.17310 0.05310 11 4YY 0.09942 -0.02050 -0.05688 -0.17629 -0.04195 12 4ZZ 0.00263 -0.00670 -0.01791 -0.00909 -0.00433 13 4XY 0.13847 -0.02481 -0.02190 -0.12632 -0.22607 14 4XZ 0.11479 0.05327 0.00930 0.14392 -0.12778 15 4YZ -0.17541 -0.00226 -0.05328 0.08989 0.09075 16 2 C 1S 0.03770 0.00802 -0.00356 0.02737 -0.02426 17 2S 0.44202 0.02432 0.01220 0.38856 -0.30808 18 2PX 0.25386 0.12293 -0.12774 -0.00796 -0.08870 19 2PY 0.00448 0.09668 0.00487 0.03486 0.11840 20 2PZ 0.02850 0.08942 -0.05325 -0.00108 -0.01127 21 3S -4.10855 -1.25192 0.12120 -3.85701 1.96643 22 3PX -3.85937 -2.27827 0.54657 -3.09385 1.95199 23 3PY 2.08386 0.72538 -0.22178 1.44371 -0.63691 24 3PZ -1.38573 -0.80672 0.14919 -1.06130 0.54735 25 4XX -0.00590 0.15302 -0.02125 -0.06484 -0.13070 26 4YY -0.02833 -0.01562 -0.03420 0.08649 -0.02735 27 4ZZ 0.03289 -0.12791 0.06973 -0.01449 0.17182 28 4XY 0.09059 -0.06710 0.05189 0.19649 -0.09335 29 4XZ 0.10796 -0.21905 0.09033 0.00472 -0.00260 30 4YZ -0.15689 0.28285 -0.04302 -0.03615 0.05981 31 3 C 1S -0.04612 -0.02050 -0.00683 -0.05625 0.00393 32 2S -0.72073 -0.39390 -0.05336 -0.84961 0.02614 33 2PX -0.10013 -0.05269 -0.03572 -0.04372 -0.03362 34 2PY 0.03559 0.03303 -0.03663 0.06863 -0.08436 35 2PZ -0.09772 0.11846 -0.06340 -0.06307 0.04916 36 3S 5.44431 2.37935 0.11027 5.67517 -2.10885 37 3PX 0.77532 0.51457 0.28018 1.26888 -0.31013 38 3PY 3.49940 1.90228 -0.02740 3.31684 -0.38323 39 3PZ 0.14814 0.02931 0.12467 0.20407 -0.02258 40 4XX -0.07671 -0.10414 -0.04578 -0.11935 -0.01066 41 4YY 0.11145 -0.02123 0.00523 -0.03116 -0.08442 42 4ZZ -0.05182 0.13440 0.04351 0.12838 0.06864 43 4XY -0.04501 0.10555 -0.00562 -0.09982 -0.07579 44 4XZ -0.11915 0.04532 0.01330 0.01875 -0.04325 45 4YZ 0.14263 -0.26394 0.12992 0.13503 -0.06254 46 4 C 1S 0.01532 0.00182 0.02362 0.05391 -0.07895 47 2S 0.00257 -0.08101 0.37497 0.85243 -0.90672 48 2PX 0.05655 0.03129 -0.03390 0.07106 -0.00892 49 2PY 0.14209 0.07949 -0.03896 0.02844 0.02767 50 2PZ 0.08509 0.02235 -0.00810 -0.01284 -0.04862 51 3S -1.86189 -0.63946 -1.21143 -4.45840 4.32472 52 3PX 1.34369 0.66993 0.16640 1.84799 0.09027 53 3PY -0.54644 -0.24124 0.07950 -0.49909 0.44155 54 3PZ -0.20172 -0.10488 0.06971 0.26764 -0.70934 55 4XX -0.02118 -0.07957 0.03662 -0.14080 -0.26707 56 4YY -0.03375 0.02046 0.02557 0.05516 0.23146 57 4ZZ 0.03986 0.04674 -0.03848 0.11265 -0.01268 58 4XY -0.14194 -0.01054 0.01282 0.05537 0.11608 59 4XZ -0.04349 -0.02912 -0.07022 -0.08386 0.03305 60 4YZ 0.12628 -0.01186 -0.02494 -0.17298 -0.03399 61 5 C 1S 0.02336 0.00687 0.00173 0.01533 0.00415 62 2S 0.14585 0.12868 0.01110 0.34176 0.28162 63 2PX -0.11204 -0.07869 0.00372 0.00564 0.04143 64 2PY -0.06832 -0.04107 0.00235 -0.11124 -0.06870 65 2PZ 0.11912 0.03377 -0.01698 0.01546 0.01243 66 3S 1.10340 -0.24765 -0.10152 -0.87528 -1.28279 67 3PX 0.07466 -0.01391 0.05329 0.26827 0.31229 68 3PY 1.41236 0.59450 -0.42122 -0.06880 1.07233 69 3PZ -0.93524 -0.25581 0.17605 -0.33527 -1.20804 70 4XX 0.03865 -0.10329 -0.34819 0.16090 0.06980 71 4YY 0.09343 0.17917 0.32943 -0.10351 0.08185 72 4ZZ -0.05680 -0.06490 0.01499 -0.02557 -0.11941 73 4XY 0.07101 0.08042 0.15737 -0.04771 -0.03552 74 4XZ -0.03521 -0.10240 -0.20379 -0.03404 -0.01336 75 4YZ -0.02283 0.01407 0.24054 -0.13303 0.10302 76 6 O 1S 0.03485 0.00884 -0.01201 -0.01762 0.02335 77 2S 0.53688 0.24480 -0.19860 -0.09298 0.49294 78 2PX 0.23021 0.05146 -0.03483 0.08555 0.16503 79 2PY -0.17424 -0.07968 0.03328 -0.08351 -0.15094 80 2PZ -0.01395 0.02291 -0.01546 -0.07323 -0.03915 81 3S -1.76835 -0.63604 0.57381 0.27036 -1.02246 82 3PX -0.88810 -0.29984 0.07021 -0.04681 -0.59573 83 3PY 0.73790 0.20952 -0.25058 0.07214 0.44130 84 3PZ 0.10814 -0.05511 -0.05987 0.19343 0.19624 85 4XX 0.19249 0.13007 0.15939 -0.08596 0.05269 86 4YY 0.07278 -0.05249 -0.36906 0.08330 0.22943 87 4ZZ 0.17396 0.08786 0.05158 -0.12630 0.08644 88 4XY -0.15274 -0.15264 -0.14780 0.04093 -0.02703 89 4XZ -0.01443 0.02354 0.19610 0.02462 -0.09356 90 4YZ 0.05059 -0.07621 -0.15250 -0.00537 -0.27303 91 7 O 1S 0.01603 -0.00690 0.00145 0.00122 -0.00217 92 2S 0.42925 -0.09651 0.01003 -0.28160 -0.32878 93 2PX -0.11279 0.04400 0.06903 0.15655 0.18144 94 2PY 0.22047 0.06063 0.00611 -0.11496 0.00829 95 2PZ -0.01043 -0.00814 0.08180 -0.14444 -0.21048 96 3S -1.08639 0.32774 -0.06204 0.37628 0.52107 97 3PX 0.29996 -0.11775 0.05099 -0.25230 -0.25942 98 3PY -0.73893 -0.15483 0.15614 0.09454 -0.25837 99 3PZ 0.08929 0.15185 -0.05099 0.16066 0.49212 100 4XX 0.09882 -0.00488 0.21033 -0.17419 -0.05817 101 4YY 0.14082 0.02282 0.01290 -0.03978 -0.03257 102 4ZZ 0.05935 -0.10380 -0.21109 0.05313 -0.10965 103 4XY -0.02774 0.01771 0.09177 -0.03907 0.02801 104 4XZ 0.04082 -0.00808 -0.04286 0.01517 0.04315 105 4YZ 0.08748 -0.01505 -0.10888 0.01843 0.05673 106 8 H 1S 0.07991 0.01521 0.12446 0.14024 -0.28911 107 2S -0.07193 -0.08680 0.13591 0.04146 -0.20880 108 9 H 1S 0.31817 0.28551 -0.03675 0.41536 0.24852 109 2S 0.78626 0.50481 0.03730 0.69876 0.02440 110 10 C 1S 0.00302 0.02322 0.01730 0.03704 0.00161 111 2S -0.31152 0.31927 0.20882 0.58268 0.11699 112 2PX -0.20647 -0.03249 0.03864 0.04528 0.07998 113 2PY 0.04939 -0.02240 0.03729 0.09612 -0.07190 114 2PZ -0.06467 -0.03665 0.01174 0.03191 0.02043 115 3S -1.02886 -1.67312 -0.74099 -3.13174 0.21824 116 3PX -0.85580 -0.62479 0.37996 -0.43036 0.50636 117 3PY -0.08007 0.10720 0.26658 0.26605 0.26084 118 3PZ -0.42104 -0.54189 0.35445 -0.20565 0.44072 119 4XX 0.07532 -0.24242 0.01924 -0.12111 0.14942 120 4YY 0.02262 0.04083 0.05062 0.22338 -0.15433 121 4ZZ -0.11986 0.23906 -0.05236 -0.04618 0.01280 122 4XY 0.04247 -0.07813 -0.05401 -0.11716 0.09525 123 4XZ -0.09080 0.19874 -0.04436 -0.02523 -0.07139 124 4YZ -0.02337 0.13109 -0.07111 -0.04148 -0.02092 125 11 N 1S 0.01934 0.02710 -0.03800 -0.02889 -0.02110 126 2S 0.26746 0.34893 -0.48235 -0.39058 -0.35025 127 2PX 0.00577 0.06827 -0.05629 -0.06158 -0.04565 128 2PY 0.05943 0.05763 -0.03242 0.02196 -0.05553 129 2PZ -0.00222 0.00007 -0.00834 -0.02132 -0.02420 130 3S -0.87729 -0.85469 1.55323 1.32138 1.07726 131 3PX -0.11289 -0.31938 0.33232 0.23280 0.36660 132 3PY -0.31559 -0.07988 0.39478 0.34628 0.25526 133 3PZ -0.07208 0.33832 -0.06145 0.08079 -0.02841 134 4XX 0.04862 0.24441 -0.17080 -0.03127 -0.21443 135 4YY 0.05485 0.00344 -0.09307 -0.20787 0.09784 136 4ZZ 0.03490 -0.06586 0.03092 0.06542 -0.02515 137 4XY -0.04626 0.12964 -0.00765 0.10562 -0.11300 138 4XZ 0.06442 -0.21887 0.09639 0.07978 0.06199 139 4YZ 0.08716 -0.04049 -0.08701 -0.11154 -0.01893 140 12 H 1S 0.01312 0.29818 -0.18245 -0.07915 -0.14913 141 2S 0.03536 0.17667 -0.10437 -0.03942 -0.09487 142 13 H 1S 0.03650 0.02777 -0.12289 -0.15390 -0.00037 143 2S 0.04004 0.01416 -0.04827 -0.08253 0.02873 144 14 H 1S -0.00824 0.16081 0.02772 0.12339 -0.01181 145 2S -0.08519 0.06596 0.07603 0.28987 -0.03423 146 15 H 1S -0.00792 0.00760 0.10519 0.10979 0.06694 147 2S -0.12006 0.05736 0.08240 0.21976 0.05477 148 16 H 1S 0.08856 -0.06633 0.04762 -0.04979 0.07847 149 2S 0.13636 -0.09210 0.08997 0.00147 0.03637 96 97 98 99 100 V V V V V Eigenvalues -- 1.56558 1.59061 1.62873 1.63692 1.66595 1 1 C 1S 0.05650 0.01556 0.01958 -0.02962 0.02363 2 2S 0.89269 0.14564 0.34391 -0.39270 0.32000 3 2PX 0.09320 -0.07660 -0.05024 -0.15933 -0.03180 4 2PY -0.24812 0.13467 -0.03466 -0.00995 -0.05060 5 2PZ 0.00725 0.17488 0.07460 -0.04887 0.00192 6 3S -2.99126 -2.23638 -1.00723 2.44784 -2.59365 7 3PX 0.28969 -0.14195 -1.07528 -0.67659 0.11970 8 3PY 0.94937 -0.07807 -0.04386 -0.49920 1.49992 9 3PZ 0.19359 -0.30831 0.51637 0.19327 0.69732 10 4XX 0.02720 0.05984 0.15350 -0.01303 0.01070 11 4YY -0.16693 0.05548 -0.03982 0.12538 -0.20229 12 4ZZ 0.15312 -0.17769 -0.16640 -0.09726 0.17004 13 4XY 0.01969 0.07757 0.18667 -0.13614 -0.17857 14 4XZ 0.03511 -0.13717 -0.00491 0.05556 -0.01840 15 4YZ -0.12042 0.16834 0.14318 -0.03781 -0.02998 16 2 C 1S -0.03446 0.01422 0.01812 0.00949 0.01277 17 2S -0.40214 0.23639 -0.11102 0.18472 0.63927 18 2PX 0.01544 -0.05662 0.09769 0.24829 -0.14550 19 2PY 0.04620 -0.09696 0.04657 0.24289 0.09801 20 2PZ -0.03730 -0.07943 0.02898 0.03549 -0.08549 21 3S 3.27671 -0.75082 -0.57641 -1.47076 -1.46057 22 3PX 1.17724 1.07391 -1.49090 -1.57463 4.56080 23 3PY -0.35759 0.54076 -0.06610 -1.23781 -1.08863 24 3PZ 0.35035 0.65850 -0.74319 -0.58073 1.14116 25 4XX -0.21897 -0.00591 0.10827 -0.04303 -0.19901 26 4YY 0.19591 0.00101 -0.00748 0.02370 0.12126 27 4ZZ 0.03829 -0.02077 -0.10466 -0.03534 0.07901 28 4XY 0.05030 -0.00278 0.12766 -0.10130 0.01591 29 4XZ 0.04181 0.21052 -0.03042 -0.00011 -0.18084 30 4YZ 0.19388 0.19397 -0.09309 -0.09523 -0.08889 31 3 C 1S 0.01334 -0.00744 -0.00063 -0.01722 -0.00411 32 2S 0.32368 0.09686 -0.28273 -0.07557 -0.08036 33 2PX 0.17826 -0.01434 -0.16761 0.17219 0.10897 34 2PY 0.10529 0.05297 0.00854 -0.00924 -0.02357 35 2PZ -0.01181 -0.01092 -0.00574 -0.03798 0.00735 36 3S -1.75041 -0.13931 0.70792 1.02698 -1.63418 37 3PX 0.00997 -0.72932 0.55678 0.90395 -0.86008 38 3PY -0.82512 -0.74778 1.01401 0.69842 -1.09045 39 3PZ 0.18060 -0.19221 0.16465 0.37131 -0.03070 40 4XX 0.09188 -0.11892 0.17589 -0.15861 0.04254 41 4YY -0.17167 0.02250 -0.05484 0.09672 -0.16937 42 4ZZ 0.04653 0.07703 -0.08536 0.04234 0.08608 43 4XY -0.10089 0.01420 -0.03323 -0.09251 -0.23609 44 4XZ 0.21508 0.17619 -0.11315 0.17275 -0.09858 45 4YZ -0.06775 0.02744 0.04551 0.15939 0.08936 46 4 C 1S 0.03041 -0.06085 -0.02900 0.03377 0.00198 47 2S 0.12084 -0.78155 -0.51039 0.53304 0.08632 48 2PX -0.20477 -0.03780 0.02385 0.04468 -0.14592 49 2PY 0.14600 -0.05358 0.13141 -0.11842 0.05573 50 2PZ -0.01164 0.01910 0.11718 -0.09146 0.01094 51 3S 0.19412 3.52662 1.02556 -1.87697 1.18280 52 3PX -0.23009 0.29076 0.13648 0.93164 -0.49844 53 3PY 0.22264 0.71133 0.31060 0.27152 0.19630 54 3PZ 0.30236 -0.56842 -0.53817 0.17499 -0.55239 55 4XX -0.01200 -0.01726 -0.03202 -0.07065 -0.18904 56 4YY -0.00319 -0.10379 -0.08678 0.10901 0.16416 57 4ZZ 0.06758 0.10105 0.10084 -0.02665 0.04173 58 4XY 0.07154 -0.00086 0.16545 -0.15559 0.11072 59 4XZ -0.12793 -0.06852 -0.02290 -0.02316 -0.14273 60 4YZ 0.23093 -0.04181 0.06134 -0.14332 0.00509 61 5 C 1S 0.00073 0.01599 -0.00434 0.00249 -0.00159 62 2S -0.30347 0.12286 -0.07598 0.07580 -0.13372 63 2PX -0.05606 0.14527 0.01120 0.05823 0.07350 64 2PY 0.11836 -0.09819 -0.07578 -0.08113 0.00298 65 2PZ -0.02533 -0.05366 -0.00851 -0.02965 -0.05661 66 3S 1.37540 -1.57097 -1.69806 -0.21521 0.36198 67 3PX -0.33313 0.72521 -0.30767 0.44079 0.40297 68 3PY -0.31203 -0.01796 0.46462 -0.65056 -0.15280 69 3PZ 0.32638 -1.17028 0.30740 -0.38140 -0.00924 70 4XX 0.08363 0.12349 -0.20673 0.21124 -0.12129 71 4YY 0.05205 0.07216 0.01262 0.07247 -0.03464 72 4ZZ -0.11770 -0.21102 0.16798 -0.30545 0.15563 73 4XY 0.15854 0.13857 -0.00122 0.06469 -0.08292 74 4XZ -0.06948 -0.15910 -0.01349 -0.08968 -0.07453 75 4YZ -0.19988 -0.06285 -0.18754 0.07097 0.01657 76 6 O 1S -0.00008 -0.02926 -0.04852 -0.03028 -0.01414 77 2S -0.15431 -0.45539 -0.62175 -0.49313 -0.25354 78 2PX 0.01525 0.21860 0.08239 -0.02544 0.09769 79 2PY -0.00144 -0.00769 -0.04132 0.12209 0.02463 80 2PZ 0.00016 -0.21034 -0.14801 -0.03395 -0.02711 81 3S 0.42099 1.37477 1.97110 1.35899 0.93047 82 3PX -0.16050 -0.46136 -0.36189 0.10824 -0.31892 83 3PY 0.02764 -0.15362 -0.12782 -0.45499 -0.21900 84 3PZ 0.12861 0.69493 0.62119 0.21955 0.21535 85 4XX 0.15904 -0.10308 -0.29782 -0.09437 -0.03105 86 4YY -0.08636 -0.10734 -0.20505 -0.11850 -0.08042 87 4ZZ -0.14749 -0.12095 -0.00101 -0.13632 -0.05992 88 4XY 0.03987 0.08378 -0.05035 0.07158 0.01634 89 4XZ -0.08453 0.15207 0.15608 0.17260 -0.02268 90 4YZ 0.13731 -0.04510 0.16932 0.00579 -0.01465 91 7 O 1S 0.00569 0.01000 -0.03286 0.01715 0.01246 92 2S 0.42205 -0.02788 -0.57418 0.17942 0.19280 93 2PX -0.24069 0.04983 0.06252 0.00456 0.05568 94 2PY -0.00051 -0.10777 -0.02255 -0.04981 -0.00418 95 2PZ 0.13883 -0.10278 0.03991 -0.09780 0.05405 96 3S -0.81749 -0.35620 1.93520 -0.85582 -0.73522 97 3PX 0.37903 0.00736 -0.54072 0.19927 0.10330 98 3PY 0.00142 -0.02860 0.20740 0.03615 -0.07052 99 3PZ -0.29479 0.18817 0.28194 -0.08473 -0.20876 100 4XX -0.03579 -0.10098 -0.21049 -0.06434 0.10612 101 4YY 0.21465 0.23742 -0.02655 0.12516 -0.03026 102 4ZZ 0.06573 -0.11881 -0.12960 0.07174 0.04702 103 4XY -0.01619 -0.02452 -0.14143 0.14935 -0.10062 104 4XZ -0.06997 -0.07830 0.00966 -0.17814 0.01426 105 4YZ 0.05343 0.03878 -0.23762 0.08533 -0.13291 106 8 H 1S 0.14756 -0.30164 -0.03294 0.03441 0.19802 107 2S -0.14155 -0.16393 0.05905 0.01209 0.17238 108 9 H 1S 0.25224 -0.24264 0.27188 0.06024 0.07970 109 2S -0.20647 -0.33118 0.35591 0.26470 -0.43944 110 10 C 1S 0.02834 -0.04769 0.02278 0.00151 -0.13099 111 2S 0.61355 -0.76064 0.17289 -0.06305 -1.34438 112 2PX 0.14714 -0.07169 -0.03811 -0.05509 0.16721 113 2PY -0.06509 0.04618 -0.01654 -0.05197 -0.04027 114 2PZ 0.07236 -0.00507 -0.02708 -0.01802 0.01696 115 3S -1.62830 2.91163 -1.42335 -0.32923 7.05232 116 3PX -0.01851 0.10306 -0.08953 0.27236 0.93981 117 3PY 0.39601 -0.70304 0.36166 0.47592 -1.02393 118 3PZ 0.12724 -0.09199 0.02059 0.15020 1.06543 119 4XX 0.00113 -0.01899 0.10232 0.13042 -0.12078 120 4YY -0.02085 0.19184 -0.20164 -0.31994 -0.02759 121 4ZZ 0.04891 -0.20194 0.11036 0.17598 0.10840 122 4XY 0.07308 -0.10098 0.07139 0.14441 0.12063 123 4XZ -0.05730 -0.04563 0.04289 0.10652 0.09609 124 4YZ 0.05553 0.02453 -0.00658 0.05561 0.07676 125 11 N 1S -0.02144 0.02002 -0.00725 0.00542 0.03562 126 2S -0.36266 0.30618 -0.03249 0.06331 0.24978 127 2PX -0.03324 -0.01404 0.07113 0.07555 -0.17303 128 2PY -0.05323 0.02186 -0.00942 -0.03447 -0.02942 129 2PZ -0.03484 -0.00523 0.01645 0.03171 -0.00899 130 3S 1.23846 -1.36428 0.41912 0.10394 -1.79227 131 3PX 0.33821 -0.25816 -0.04715 -0.18433 0.06873 132 3PY 0.36880 -0.47119 0.19720 0.16372 -0.74919 133 3PZ 0.13069 -0.13072 0.02610 -0.02035 -0.38234 134 4XX -0.13387 0.16905 -0.12167 -0.06583 0.21550 135 4YY 0.01624 -0.16982 0.28371 0.33025 -0.03752 136 4ZZ -0.02568 0.09617 -0.17689 -0.22324 -0.07051 137 4XY -0.00192 0.06327 -0.13976 -0.11643 0.05552 138 4XZ 0.02541 0.03647 -0.09011 -0.16780 -0.14375 139 4YZ -0.06667 0.11407 0.01075 0.03382 0.08108 140 12 H 1S -0.08474 0.03623 -0.01837 0.03098 -0.03896 141 2S 0.01268 -0.00514 0.04877 0.04804 -0.15324 142 13 H 1S -0.02667 0.06120 -0.03138 -0.01114 0.22429 143 2S -0.04370 0.03814 -0.04840 -0.03331 0.25233 144 14 H 1S 0.08224 -0.19653 0.11520 0.01368 -0.59835 145 2S 0.11118 -0.19742 0.00676 -0.04778 -0.55251 146 15 H 1S 0.15684 -0.18179 0.10288 0.07219 -0.35704 147 2S 0.18126 -0.20257 0.03301 -0.06619 -0.12674 148 16 H 1S 0.31741 0.18793 0.06775 -0.18048 -0.05427 149 2S -0.04409 0.39310 0.07220 -0.14237 -0.35563 101 102 103 104 105 V V V V V Eigenvalues -- 1.67203 1.71903 1.74283 1.76778 1.78825 1 1 C 1S -0.06207 0.02925 0.04122 0.01027 -0.00760 2 2S -0.78580 0.31882 0.52947 0.15822 0.10289 3 2PX -0.02176 0.18695 -0.05490 0.13855 -0.10914 4 2PY -0.03203 -0.01790 0.01668 -0.00506 -0.04143 5 2PZ 0.10415 -0.06079 -0.03203 -0.02913 -0.07612 6 3S 2.89838 -1.95907 -3.13884 -0.82467 0.79131 7 3PX 0.14825 0.10065 0.08239 0.28562 -0.14590 8 3PY -0.32928 1.05147 0.69468 0.43178 0.13222 9 3PZ -0.32839 0.43799 0.46446 0.29048 0.24352 10 4XX -0.00171 0.12437 0.11660 0.03459 -0.12921 11 4YY -0.19830 -0.09054 0.10993 0.01868 0.09911 12 4ZZ 0.19220 -0.04095 -0.24761 -0.04139 0.04992 13 4XY 0.09482 0.07352 -0.13062 -0.01835 -0.17934 14 4XZ -0.13616 0.03199 -0.06077 -0.02606 0.05324 15 4YZ 0.15088 -0.02516 0.04459 0.11406 0.04304 16 2 C 1S 0.00964 -0.00782 -0.03580 -0.00887 -0.00686 17 2S 0.01904 -0.17626 -0.64681 -0.07514 0.20525 18 2PX 0.07498 -0.19301 -0.05249 -0.13754 0.12170 19 2PY 0.01459 -0.11521 -0.05752 -0.09151 0.13460 20 2PZ 0.05526 -0.04316 0.03097 -0.03423 0.00632 21 3S -0.52088 1.17537 4.13083 0.90184 0.37723 22 3PX -0.93480 2.81961 0.65080 1.73293 -0.64599 23 3PY -0.60594 -0.28664 0.06083 -0.10408 -0.72791 24 3PZ -0.19572 0.35031 -0.47169 0.36947 0.13976 25 4XX 0.04103 0.02695 0.04342 0.06074 -0.00892 26 4YY -0.01814 -0.00092 -0.06027 0.01657 0.06570 27 4ZZ -0.02660 0.01122 0.06560 -0.04519 -0.09310 28 4XY 0.01812 0.16231 -0.02846 0.10726 -0.18466 29 4XZ -0.00776 -0.04012 -0.11702 -0.12307 -0.19014 30 4YZ -0.02713 -0.12298 -0.13977 -0.18677 -0.16435 31 3 C 1S 0.00881 0.00812 0.01279 0.00975 0.01118 32 2S 0.03907 0.02713 0.52377 0.09948 0.31301 33 2PX -0.03549 0.00494 0.12831 0.01874 0.19995 34 2PY -0.04981 -0.00928 0.07084 -0.02377 -0.02275 35 2PZ -0.06349 -0.04657 -0.02050 -0.04616 0.04530 36 3S -0.25106 -1.29584 -2.54692 -0.92187 -0.75648 37 3PX 0.24660 -0.45958 -0.61496 -0.29642 0.03284 38 3PY 0.02573 -1.01362 -1.62002 -0.78998 -0.37821 39 3PZ 0.22883 0.13075 0.18843 -0.03139 -0.06778 40 4XX 0.00253 0.08009 -0.08431 0.15938 -0.19474 41 4YY 0.00612 -0.06381 0.06631 -0.03670 0.15077 42 4ZZ -0.02119 -0.00812 -0.00500 -0.13611 -0.00355 43 4XY 0.08080 -0.03139 -0.06862 0.03752 -0.04897 44 4XZ 0.19900 0.05203 -0.17634 0.02973 0.00590 45 4YZ 0.06066 0.28832 0.12981 0.09060 -0.08016 46 4 C 1S 0.01178 -0.00647 -0.02113 0.01469 0.02663 47 2S 0.01532 -0.03304 -0.45316 0.22593 0.12127 48 2PX 0.00341 -0.09328 -0.06762 0.00695 -0.23144 49 2PY 0.03588 0.12510 -0.08157 0.03310 -0.11526 50 2PZ 0.15961 -0.05978 -0.02007 -0.00237 0.14921 51 3S -0.69857 0.81486 3.36127 -0.41789 -1.69341 52 3PX -0.10964 0.03638 -0.92122 -0.24060 -0.19300 53 3PY -0.12155 -0.12243 0.88894 -0.29362 -0.40421 54 3PZ -0.54476 0.05781 -0.84387 0.48218 0.58912 55 4XX 0.13813 0.16491 -0.04003 0.13633 0.08951 56 4YY -0.28294 -0.03156 -0.00167 -0.05074 -0.08371 57 4ZZ 0.12773 -0.10932 0.10251 -0.12046 -0.00288 58 4XY 0.18019 0.01089 -0.24085 0.08359 -0.26165 59 4XZ -0.11902 -0.04231 -0.14493 0.11352 -0.14832 60 4YZ -0.23909 0.16969 0.08018 -0.13231 -0.06693 61 5 C 1S 0.01986 0.00205 0.00478 -0.02653 -0.01965 62 2S -0.02052 0.05090 0.10605 -0.29829 -0.64586 63 2PX 0.17080 -0.11115 0.06349 -0.01035 0.05918 64 2PY 0.02273 0.06488 -0.01259 0.01773 0.03618 65 2PZ -0.14641 0.02883 -0.05705 -0.02333 -0.03844 66 3S 1.07491 -1.25753 0.88489 2.21869 0.52248 67 3PX 1.00444 -1.17701 1.81614 -0.51180 -2.28089 68 3PY -0.64693 0.51042 -0.71863 0.60111 0.68604 69 3PZ -0.52051 0.74764 -1.36095 0.01085 1.89425 70 4XX 0.06221 0.12159 -0.00189 -0.05386 -0.07430 71 4YY -0.19221 0.00335 -0.10226 0.21873 0.04352 72 4ZZ 0.15395 -0.05367 0.04561 -0.18663 0.16176 73 4XY 0.02575 0.27255 -0.11648 -0.15542 0.21719 74 4XZ -0.23108 0.13510 -0.13949 -0.10715 -0.00780 75 4YZ 0.07308 0.08485 0.00421 -0.17055 -0.21875 76 6 O 1S 0.02068 -0.00200 -0.02664 0.03550 0.00195 77 2S 0.42353 0.22555 -0.11547 0.51865 0.26232 78 2PX 0.16454 -0.05798 -0.00150 -0.06092 0.02882 79 2PY -0.10796 -0.11798 -0.04745 0.03829 -0.07836 80 2PZ -0.04246 0.09946 -0.10680 0.04001 0.10982 81 3S -1.11841 -0.21406 1.10539 -1.71960 -0.96428 82 3PX 0.02172 0.17083 -0.37308 -0.26203 0.00741 83 3PY 0.12584 0.09878 -0.03805 0.49816 0.30953 84 3PZ -0.22698 -0.21963 0.62290 -0.14392 -0.42924 85 4XX 0.07930 -0.09411 -0.38434 -0.05183 0.03010 86 4YY 0.09636 0.04703 0.03079 0.25317 0.03799 87 4ZZ 0.10851 0.17554 0.19758 0.09706 0.04959 88 4XY 0.04260 0.09343 0.03851 -0.17414 0.04264 89 4XZ -0.18140 0.00399 0.14938 -0.17326 0.01194 90 4YZ -0.18558 -0.05106 -0.03985 -0.02534 0.01788 91 7 O 1S 0.04189 -0.04154 0.05637 0.00913 -0.05091 92 2S 0.54497 -0.68953 0.88379 0.22213 -0.79300 93 2PX 0.09516 -0.04543 0.02465 -0.04595 -0.07147 94 2PY -0.15748 -0.04660 -0.04422 0.08188 -0.09046 95 2PZ 0.02409 0.02069 0.02132 -0.05903 0.12167 96 3S -2.28819 2.60695 -3.42933 -0.63393 3.24210 97 3PX 0.45488 -0.51222 0.66897 0.25951 -0.53972 98 3PY -0.11340 0.34790 -0.36735 -0.27535 0.51536 99 3PZ -0.42175 0.38001 -0.48212 -0.01122 0.25405 100 4XX 0.22796 -0.11508 0.23681 -0.18231 -0.24251 101 4YY 0.18222 0.01098 0.18188 0.43269 0.13298 102 4ZZ -0.05522 -0.31586 0.13606 -0.13592 -0.35682 103 4XY -0.13409 0.22191 -0.20065 0.17394 -0.08475 104 4XZ 0.09227 0.17191 0.02646 -0.43296 0.14764 105 4YZ 0.13784 0.37914 0.07097 -0.22638 -0.09193 106 8 H 1S 0.16007 0.00482 0.01841 -0.06553 0.05605 107 2S 0.24447 -0.15309 0.13723 -0.09160 -0.03275 108 9 H 1S -0.02111 -0.08499 -0.12747 -0.11200 -0.09291 109 2S 0.07694 -0.31909 -0.39906 -0.24174 -0.04659 110 10 C 1S 0.00586 -0.03487 0.04857 -0.02182 0.00930 111 2S 0.06249 -0.23377 0.65202 -0.11279 0.09687 112 2PX -0.01302 0.12681 0.00031 0.06955 -0.04475 113 2PY -0.01445 -0.00209 -0.03185 -0.01755 -0.03695 114 2PZ 0.00603 -0.01254 -0.04575 -0.00344 0.02161 115 3S -0.44695 2.19257 -2.30669 1.29999 -0.46736 116 3PX 0.16791 0.12602 -0.62155 0.10987 0.14944 117 3PY 0.28081 -0.51933 0.31722 -0.23696 0.41362 118 3PZ -0.15103 0.82726 0.26791 0.22086 -0.62366 119 4XX 0.08485 -0.17846 -0.19091 -0.10484 0.07990 120 4YY -0.13510 0.00120 0.03922 0.02451 -0.05720 121 4ZZ 0.04708 0.16339 0.16403 0.07020 -0.02797 122 4XY 0.04536 -0.04495 -0.06574 0.02203 0.15420 123 4XZ 0.02300 0.14261 0.10853 0.02795 -0.07875 124 4YZ -0.03528 0.00211 -0.01001 -0.05787 -0.03403 125 11 N 1S -0.00087 0.00234 -0.00935 0.00526 0.01112 126 2S 0.06529 0.04590 -0.11557 0.03539 0.03875 127 2PX 0.06780 -0.05584 0.01111 -0.04406 0.01788 128 2PY -0.00300 0.00571 0.00689 0.01339 -0.00957 129 2PZ 0.01655 0.03714 0.03401 -0.00072 -0.03720 130 3S 0.06291 -0.42000 0.66206 -0.31235 -0.03002 131 3PX -0.13876 0.14004 0.16877 0.13480 -0.06847 132 3PY 0.11088 -0.22488 0.26119 -0.17942 0.04877 133 3PZ 0.04521 -0.24151 0.04850 -0.03179 0.24675 134 4XX -0.08543 0.09593 0.02258 0.00609 -0.06378 135 4YY 0.18700 0.03338 -0.09890 -0.05720 -0.11622 136 4ZZ -0.08565 -0.12590 0.05383 0.06287 0.22017 137 4XY -0.09431 0.03295 0.11299 0.03870 0.05890 138 4XZ -0.02994 -0.16503 -0.01457 0.01375 0.17793 139 4YZ 0.02853 -0.08109 -0.21250 -0.05648 0.04130 140 12 H 1S 0.01452 -0.03526 0.05374 0.00707 0.08838 141 2S 0.07453 -0.07287 0.02791 -0.04111 0.04131 142 13 H 1S -0.01291 0.07574 -0.04550 0.09199 0.04159 143 2S -0.03853 0.08729 -0.04409 0.07971 -0.00578 144 14 H 1S 0.07045 -0.23869 0.09572 -0.07632 0.16975 145 2S 0.09154 -0.26269 0.01137 -0.09075 0.16562 146 15 H 1S 0.00460 -0.00860 0.20449 -0.11224 -0.13623 147 2S -0.12019 0.18252 0.27890 0.02536 -0.21515 148 16 H 1S -0.30163 0.01522 0.16003 -0.11491 -0.21270 149 2S -0.15618 -0.26116 0.01542 -0.12865 -0.17168 106 107 108 109 110 V V V V V Eigenvalues -- 1.80994 1.85409 1.86980 1.88778 1.89450 1 1 C 1S -0.01668 0.00788 0.00946 -0.02863 0.00521 2 2S -0.08363 0.05259 0.09978 -0.33705 -0.13885 3 2PX 0.06489 0.24946 -0.03307 -0.00739 -0.11578 4 2PY -0.02504 0.15993 0.00184 -0.06128 0.22969 5 2PZ 0.02617 -0.10723 -0.06036 0.09452 -0.04007 6 3S 0.14947 -1.44645 -0.51057 1.59721 -0.88377 7 3PX -0.33654 0.23293 -0.15831 0.02213 -0.03713 8 3PY -0.06546 0.86863 0.32583 -0.72175 0.24750 9 3PZ -0.20029 0.06205 0.26351 -0.44638 0.26840 10 4XX 0.08020 0.20747 0.06060 -0.01581 -0.13918 11 4YY -0.03060 -0.07796 -0.10421 0.08735 0.18985 12 4ZZ -0.07425 -0.11843 0.04337 -0.07411 -0.05264 13 4XY 0.07577 -0.10792 -0.01496 0.11158 0.07535 14 4XZ 0.13877 0.33267 0.02302 -0.28684 0.07756 15 4YZ 0.10187 0.11136 -0.07619 -0.02661 -0.11575 16 2 C 1S 0.01393 -0.00982 0.01516 -0.01082 -0.01037 17 2S 0.09698 -0.21823 0.12430 -0.03551 -0.06883 18 2PX -0.22643 -0.22527 0.12403 -0.14429 -0.02965 19 2PY 0.03080 -0.04098 -0.03757 0.03057 0.03929 20 2PZ -0.04370 -0.04038 0.02634 -0.08524 0.00924 21 3S -1.02040 1.58631 -0.30608 -0.35847 0.14807 22 3PX 1.03681 3.10852 0.50200 -0.53034 -1.53618 23 3PY -0.79325 -1.31877 -0.26293 0.01061 0.90402 24 3PZ 0.84218 1.20545 0.10272 -0.14803 -0.78142 25 4XX 0.07107 0.03657 0.13124 -0.16231 -0.07624 26 4YY 0.12723 0.15095 -0.24983 0.25097 0.20183 27 4ZZ -0.17507 -0.15579 0.12086 -0.10047 -0.11242 28 4XY 0.09662 0.20941 -0.03084 -0.02107 -0.06433 29 4XZ -0.35398 -0.04040 -0.00240 0.00673 0.04780 30 4YZ -0.01004 0.07120 0.04081 -0.12198 0.10377 31 3 C 1S -0.00964 0.01272 0.01025 -0.01119 -0.00601 32 2S -0.22201 0.24404 0.12180 -0.16504 -0.68042 33 2PX 0.02120 0.05958 -0.06465 0.11921 -0.26717 34 2PY -0.00102 -0.04502 0.07167 -0.09621 -0.20600 35 2PZ 0.06773 0.01577 -0.05392 0.02264 -0.02122 36 3S 0.05320 -2.92928 -0.64259 1.09726 0.82566 37 3PX 0.30745 -0.36777 -0.32642 0.39041 0.06794 38 3PY -0.01781 -1.81931 -0.52286 0.56306 1.01483 39 3PZ -0.21981 -0.01559 0.15049 0.02195 0.33945 40 4XX 0.07288 -0.04052 -0.06582 0.15466 0.09446 41 4YY -0.14700 -0.03664 -0.02390 0.04764 -0.03121 42 4ZZ 0.08749 0.05383 0.12987 -0.25917 -0.05106 43 4XY 0.01546 0.09455 0.05516 -0.06869 -0.13906 44 4XZ -0.01256 0.17957 0.22902 0.07445 0.36998 45 4YZ -0.26679 -0.00515 0.21623 0.03096 0.16043 46 4 C 1S 0.00636 -0.00029 -0.00903 0.01509 -0.05807 47 2S 0.16730 -0.04790 -0.10335 0.22724 -1.09109 48 2PX 0.05897 0.03300 -0.01854 0.08664 0.33199 49 2PY 0.04851 -0.00552 0.03379 0.00103 -0.01542 50 2PZ -0.10340 -0.00451 0.00123 0.00501 0.11047 51 3S 0.25138 1.09737 0.55163 -1.46207 2.82541 52 3PX 0.53957 -0.62917 -0.29676 0.92164 -0.93752 53 3PY 0.18334 0.09246 0.08141 -0.36762 0.97299 54 3PZ 0.16022 -0.25763 -0.50324 0.87247 -2.37428 55 4XX -0.04563 0.16033 -0.02557 0.09745 0.20782 56 4YY -0.02468 -0.05627 0.13803 -0.23311 0.12325 57 4ZZ 0.08330 -0.09923 -0.11310 0.10597 -0.31534 58 4XY 0.04415 -0.19251 0.13001 -0.07955 0.02574 59 4XZ 0.02044 -0.04960 -0.08698 0.17331 -0.07005 60 4YZ -0.01247 0.14830 0.11638 -0.05600 0.09703 61 5 C 1S 0.01659 -0.00985 -0.00362 -0.00093 0.01944 62 2S 0.44480 -0.10319 -0.23162 0.09476 0.26166 63 2PX -0.07510 -0.02112 0.02471 -0.06644 0.09350 64 2PY -0.06082 0.00005 0.01935 -0.04639 -0.02654 65 2PZ 0.05520 -0.00527 -0.07932 -0.00821 -0.00316 66 3S -0.63650 0.90059 0.06567 -0.04148 -2.06845 67 3PX 1.19053 -0.03199 -0.43012 -0.58306 1.54467 68 3PY -0.63542 0.35160 0.31869 0.15470 -0.04308 69 3PZ -0.80480 -0.22143 0.12596 -0.04400 -0.82832 70 4XX 0.04318 -0.01671 0.04935 0.13452 -0.09193 71 4YY -0.06860 0.10497 0.06825 0.10828 -0.07973 72 4ZZ -0.05715 -0.10137 -0.07347 -0.23144 0.12579 73 4XY 0.01270 -0.04639 0.02694 0.08359 -0.10993 74 4XZ -0.03406 0.01193 0.05669 -0.07089 0.11636 75 4YZ 0.12888 -0.06512 -0.01538 -0.01811 0.17496 76 6 O 1S -0.02937 0.01044 0.00540 0.02329 -0.02139 77 2S -0.30309 0.50369 0.03121 0.07692 -0.14474 78 2PX -0.03956 -0.09758 -0.00170 -0.02695 0.05192 79 2PY 0.00485 0.00996 0.00499 -0.01688 0.03475 80 2PZ 0.00390 0.10646 -0.02105 -0.12205 0.02068 81 3S 1.24868 -1.18263 -0.18948 -0.71075 0.96679 82 3PX 0.09744 -0.07157 -0.07576 0.21076 -0.14109 83 3PY -0.36505 0.24143 0.11973 0.18677 -0.33962 84 3PZ 0.25658 -0.15791 0.02403 0.00593 0.09541 85 4XX -0.24959 0.08692 0.08919 0.12996 -0.15094 86 4YY -0.08971 0.13352 -0.05331 -0.21824 0.13197 87 4ZZ 0.11563 -0.00160 -0.01576 0.19693 -0.10710 88 4XY -0.02835 0.02549 -0.01894 -0.22351 0.17123 89 4XZ 0.17778 0.22285 0.02200 -0.01741 0.04751 90 4YZ 0.11895 -0.29963 -0.07089 -0.16250 -0.02716 91 7 O 1S 0.02274 0.00948 -0.00762 -0.00829 0.01158 92 2S 0.35733 0.15397 -0.10383 -0.19218 0.07777 93 2PX 0.03301 -0.03445 -0.05147 -0.01463 0.10649 94 2PY -0.00210 0.02893 0.01200 -0.01968 0.03442 95 2PZ -0.01753 -0.00803 -0.02290 -0.08681 -0.00288 96 3S -1.46845 -0.50155 0.49533 0.62766 -0.63840 97 3PX 0.21919 0.14697 -0.02920 -0.03471 -0.12967 98 3PY -0.13019 -0.16151 0.02147 0.07315 -0.17651 99 3PZ -0.17475 -0.01299 0.12624 0.22716 -0.05243 100 4XX 0.17154 -0.04287 -0.17254 -0.16222 0.11953 101 4YY 0.04161 -0.08055 -0.13478 -0.30247 0.10898 102 4ZZ -0.00463 0.22883 0.25349 0.35492 -0.15663 103 4XY 0.15184 -0.29729 -0.15618 -0.17255 -0.03513 104 4XZ -0.03168 0.11374 0.04313 0.15607 -0.05117 105 4YZ 0.27767 -0.15045 -0.12458 -0.02303 -0.10069 106 8 H 1S -0.12039 0.08488 0.22080 -0.33820 0.46413 107 2S -0.15087 0.13045 0.16097 -0.28863 0.73983 108 9 H 1S 0.15053 -0.14255 -0.08661 0.01261 0.18151 109 2S -0.06958 -0.42253 -0.17284 0.12638 0.30888 110 10 C 1S -0.04581 -0.03553 -0.04030 0.00493 0.02917 111 2S -0.29477 -0.29985 -0.30913 0.11126 0.25753 112 2PX 0.10821 0.16897 -0.14206 0.06690 -0.00806 113 2PY -0.04936 0.03474 -0.13129 -0.00606 0.02840 114 2PZ 0.02708 0.06215 -0.07908 0.01959 -0.00825 115 3S 2.19411 2.47190 1.91795 -0.41890 -1.87829 116 3PX 0.71550 0.96202 0.31228 -0.45990 -0.84392 117 3PY 0.02127 -0.30206 -0.01339 0.11266 0.13816 118 3PZ -0.66829 0.35988 -0.23745 -0.17194 -0.35987 119 4XX 0.00583 0.05399 -0.09907 -0.12108 -0.09443 120 4YY -0.04842 0.06168 -0.18875 -0.03540 0.00777 121 4ZZ 0.03858 -0.13238 0.31038 0.12771 0.06216 122 4XY 0.22173 0.01300 -0.17104 0.31264 0.24420 123 4XZ -0.11058 -0.09188 0.11589 0.08071 0.07130 124 4YZ -0.17197 -0.00201 -0.22482 0.06035 0.09583 125 11 N 1S 0.02180 -0.01500 0.03053 0.01930 0.01320 126 2S 0.17415 -0.15513 0.64757 -0.01307 -0.02943 127 2PX -0.00614 -0.02028 0.13226 -0.07125 -0.04369 128 2PY 0.02833 -0.04388 0.15561 -0.05902 -0.05327 129 2PZ -0.08429 -0.02180 0.03261 -0.02190 -0.03212 130 3S -0.77676 0.28565 -1.66570 -0.24763 -0.07052 131 3PX -0.01769 -0.01747 -0.26553 0.19115 0.14149 132 3PY -0.30392 0.04875 -0.48955 -0.07930 0.01299 133 3PZ 0.33538 -0.14677 0.24937 0.11973 0.18510 134 4XX -0.24370 -0.02426 -0.27634 0.01504 -0.00645 135 4YY 0.01384 0.16680 0.02549 -0.08684 -0.09814 136 4ZZ 0.30059 -0.21859 0.43258 0.09153 0.10229 137 4XY -0.09239 -0.14894 -0.10669 0.23262 0.20239 138 4XZ 0.29854 -0.09008 0.19389 0.06710 0.13040 139 4YZ 0.12788 0.23273 -0.24862 -0.06929 -0.03139 140 12 H 1S 0.08866 -0.17413 0.27506 0.11428 0.11113 141 2S 0.04351 -0.06944 0.16879 0.00361 0.06016 142 13 H 1S 0.21083 -0.07705 0.29244 0.17642 0.12124 143 2S 0.12298 0.00030 0.15253 0.02429 -0.03503 144 14 H 1S 0.10140 -0.08997 -0.08408 0.05564 0.15444 145 2S 0.10975 -0.03416 -0.06669 -0.02235 0.04001 146 15 H 1S -0.51227 -0.12714 -0.37650 0.01113 0.10096 147 2S -0.34792 -0.01497 -0.25476 -0.03132 0.04847 148 16 H 1S -0.00825 -0.07446 0.04269 0.01985 -0.03003 149 2S 0.06762 -0.12843 -0.13032 0.15107 0.01083 111 112 113 114 115 V V V V V Eigenvalues -- 1.98200 2.00415 2.01254 2.04942 2.05241 1 1 C 1S -0.03326 0.03096 -0.00392 0.03164 -0.00707 2 2S -1.07455 0.31188 -0.38603 0.53944 -0.51276 3 2PX 0.07075 0.03779 -0.15179 0.15674 0.00241 4 2PY 0.13916 0.07191 0.09313 -0.02119 0.22999 5 2PZ 0.09209 0.02941 0.09651 -0.09836 0.00598 6 3S 2.95576 -2.09511 0.07514 -2.21567 0.25006 7 3PX 0.11248 0.09089 -0.27716 0.47691 -0.03913 8 3PY -1.73401 1.08386 -0.78106 1.07355 -0.68137 9 3PZ -1.36495 0.53026 -0.55141 0.71327 -0.30405 10 4XX 0.27430 0.02974 0.06750 -0.06170 0.18757 11 4YY -0.16526 -0.06823 -0.11426 0.20935 0.13966 12 4ZZ -0.01855 -0.00661 0.07122 -0.19866 -0.27081 13 4XY -0.02085 -0.02283 -0.00408 -0.12597 -0.13237 14 4XZ -0.10131 -0.09693 -0.03791 0.09547 0.09709 15 4YZ -0.43777 0.30092 -0.23820 0.04245 -0.15934 16 2 C 1S 0.00829 -0.01932 0.00736 -0.02724 0.00005 17 2S -0.13993 -0.24774 -0.11628 -0.33663 -0.18358 18 2PX -0.06321 0.09680 -0.10487 -0.00663 -0.17001 19 2PY -0.00233 0.03590 -0.07728 0.00017 0.04964 20 2PZ -0.07232 -0.01069 -0.00797 -0.02127 -0.01811 21 3S -1.39357 1.62299 0.03550 1.29894 -0.19149 22 3PX 0.27761 1.06654 0.03714 2.42166 0.67406 23 3PY -0.78946 -0.24541 -0.12692 0.03856 -0.45970 24 3PZ 0.73447 0.23271 0.28948 0.46299 0.26160 25 4XX -0.13373 0.08827 0.19477 0.14167 -0.06761 26 4YY 0.26898 0.12445 -0.16104 -0.06864 0.13269 27 4ZZ -0.18401 -0.26859 -0.02298 -0.12080 -0.09147 28 4XY 0.14409 0.02412 -0.12615 -0.04749 0.08164 29 4XZ 0.23758 0.05909 -0.22202 0.05029 0.13847 30 4YZ 0.14118 0.05242 -0.17580 -0.00325 -0.05160 31 3 C 1S -0.00120 0.00776 0.00993 -0.01522 -0.00528 32 2S 0.11470 0.13229 0.20465 0.01982 -0.08323 33 2PX 0.15324 0.04916 -0.07856 0.02022 0.00993 34 2PY -0.00899 -0.03894 -0.00489 -0.04020 -0.06520 35 2PZ 0.07725 0.02896 -0.04196 -0.02313 -0.00365 36 3S -0.11729 -1.61348 -0.82306 -0.65561 -0.62924 37 3PX 0.15789 -0.44617 -0.25866 -0.18986 -0.12063 38 3PY -0.31321 -0.71614 -0.68049 -0.44602 -0.42104 39 3PZ -0.25580 0.12494 0.05135 -0.00577 -0.00542 40 4XX -0.02584 -0.14173 -0.18005 0.24854 0.19303 41 4YY 0.05698 0.05619 0.03712 -0.06688 -0.00148 42 4ZZ -0.05831 0.05738 0.10609 -0.25497 -0.21161 43 4XY -0.05008 -0.17674 0.04165 -0.03626 -0.05142 44 4XZ -0.22148 0.03652 0.27807 -0.12044 0.07827 45 4YZ -0.15904 0.20720 0.01725 0.03287 -0.17842 46 4 C 1S 0.03547 -0.04844 -0.01918 0.04842 0.01771 47 2S 0.43933 -0.37157 -0.38175 0.18073 -0.60249 48 2PX -0.02147 -0.11573 -0.00847 -0.03780 0.09337 49 2PY -0.19699 0.06574 -0.12473 0.00775 -0.21000 50 2PZ -0.04342 0.05648 0.02689 0.03560 0.20146 51 3S -2.59100 2.18737 0.69956 -0.26036 0.12161 52 3PX 0.44134 -0.45206 -0.18522 -0.20341 -0.36333 53 3PY -0.62128 0.23966 0.28771 0.17874 0.32007 54 3PZ 1.16663 -0.93051 -0.54594 0.39268 -0.35693 55 4XX -0.06627 -0.03844 -0.08253 -0.16459 0.00124 56 4YY 0.05967 -0.10612 0.26423 0.30157 0.22052 57 4ZZ -0.01884 0.16150 -0.16064 -0.09692 -0.14487 58 4XY -0.20174 -0.12072 0.19305 0.24712 0.03311 59 4XZ -0.06973 -0.18094 -0.23740 0.12667 -0.12429 60 4YZ 0.12576 0.08849 0.05368 -0.24437 -0.24858 61 5 C 1S -0.00879 0.00061 0.00713 -0.00722 -0.00238 62 2S -0.00254 -0.33956 -0.23977 0.10841 -0.19848 63 2PX 0.01850 0.16423 0.05963 -0.15936 0.04805 64 2PY -0.00601 0.06151 -0.01696 -0.01991 -0.10788 65 2PZ 0.00270 -0.04916 -0.15475 0.06664 -0.05191 66 3S 0.74987 -0.21104 -0.32516 0.62096 -0.02230 67 3PX -0.44725 -0.28894 -0.20948 0.16196 0.00894 68 3PY -0.06475 0.95962 0.10017 -0.86672 -0.24678 69 3PZ 0.46767 -0.08314 -0.03085 0.28714 0.25114 70 4XX 0.04540 -0.20801 0.00797 0.02752 -0.15230 71 4YY -0.10326 0.26208 0.04021 -0.09505 0.02717 72 4ZZ 0.09875 -0.05694 0.00163 0.04025 0.08327 73 4XY -0.06513 -0.16434 0.00632 0.16904 -0.06879 74 4XZ -0.01149 0.01594 0.00881 -0.13660 -0.17568 75 4YZ 0.03632 -0.24411 -0.00541 -0.01547 -0.26799 76 6 O 1S 0.03360 0.02108 0.00723 -0.03909 -0.00544 77 2S 0.23079 -0.06909 -0.05113 0.06009 -0.03757 78 2PX 0.05785 -0.03100 -0.03134 -0.06225 -0.08686 79 2PY -0.01972 0.16909 -0.04889 -0.12204 -0.01243 80 2PZ -0.11154 0.00964 -0.10754 0.17170 0.05776 81 3S -1.41384 -0.25610 -0.16663 0.87080 0.06606 82 3PX 0.34233 -0.35968 0.18510 0.03332 0.20458 83 3PY 0.28562 -0.00521 0.25225 -0.12819 0.09096 84 3PZ -0.23059 0.02805 0.15628 -0.09131 -0.09268 85 4XX -0.02613 0.05714 -0.23044 0.23756 0.12338 86 4YY 0.07073 0.19611 -0.12455 -0.12650 -0.02481 87 4ZZ 0.15702 -0.21490 0.35402 -0.23740 -0.12884 88 4XY 0.02617 -0.07666 -0.30163 0.04618 -0.25881 89 4XZ -0.14689 -0.18558 -0.12674 0.07380 -0.05194 90 4YZ -0.09987 0.02212 0.13009 0.06690 0.11086 91 7 O 1S -0.00028 -0.01115 -0.00654 0.00578 -0.00351 92 2S -0.17277 -0.07354 -0.09011 0.23036 0.00531 93 2PX 0.07856 -0.02984 -0.02858 -0.05085 -0.00573 94 2PY -0.05051 0.15113 -0.00445 -0.09055 -0.02844 95 2PZ -0.01786 -0.00268 -0.04201 0.07818 0.02538 96 3S 0.36755 0.56836 0.34964 -0.69594 0.02861 97 3PX -0.08612 -0.14770 0.00386 0.21541 0.00607 98 3PY 0.10625 -0.27744 0.04547 0.21275 0.09839 99 3PZ -0.01988 0.17614 0.14498 -0.27220 -0.06999 100 4XX -0.05538 0.30908 -0.19474 -0.07710 0.05279 101 4YY 0.18095 -0.36887 -0.05676 0.12469 -0.06873 102 4ZZ -0.19671 0.01449 0.19508 0.03435 -0.00416 103 4XY 0.02006 0.30128 0.01741 -0.18151 0.04699 104 4XZ -0.07183 0.08660 -0.01583 0.06381 0.15549 105 4YZ -0.12023 0.14800 0.08130 0.10414 0.31733 106 8 H 1S 0.01469 0.02730 0.28559 -0.00235 0.17290 107 2S -0.24894 0.21707 0.13798 -0.09993 0.16944 108 9 H 1S -0.05447 -0.00540 -0.13475 -0.03112 -0.01967 109 2S -0.10296 -0.13869 -0.16553 -0.09107 -0.11932 110 10 C 1S -0.03506 0.00056 0.02072 -0.01642 -0.02660 111 2S -0.33029 -0.14497 -0.02402 -0.44755 -0.08546 112 2PX 0.04275 0.00578 0.03075 0.05024 -0.06079 113 2PY -0.03103 0.01725 0.09028 0.05800 -0.09884 114 2PZ 0.01969 -0.00810 0.00690 -0.02472 -0.01928 115 3S 1.80512 0.56923 -0.50533 1.87208 1.15995 116 3PX 0.68579 0.26275 0.38359 0.48340 0.14088 117 3PY -0.24946 -0.27442 -0.02088 -0.76287 0.10054 118 3PZ -0.26689 -0.16679 -0.20262 0.22251 0.40231 119 4XX -0.08882 -0.03071 0.08775 -0.08269 0.12051 120 4YY 0.07158 0.11238 0.19127 0.25804 -0.20567 121 4ZZ 0.01210 -0.08908 -0.29509 -0.19078 0.10221 122 4XY -0.02013 -0.01114 0.03018 -0.03634 -0.08930 123 4XZ 0.26934 0.30455 0.10941 0.49160 -0.24720 124 4YZ -0.05466 -0.00540 -0.03992 0.04851 -0.07146 125 11 N 1S 0.02115 0.01154 -0.01661 0.01810 -0.00591 126 2S 0.25563 0.06948 -0.37492 -0.05612 0.20043 127 2PX 0.04235 0.01191 -0.07568 -0.08101 0.05231 128 2PY -0.01862 -0.04746 -0.09085 -0.09219 0.08691 129 2PZ -0.00815 -0.02438 -0.05328 -0.05224 0.06397 130 3S -0.89323 -0.37406 0.91565 -0.50076 -0.27855 131 3PX -0.35427 -0.20143 0.04896 -0.07111 0.04429 132 3PY -0.10284 0.03324 0.35583 -0.02480 -0.24358 133 3PZ 0.18641 0.17981 0.04194 0.14433 -0.26068 134 4XX -0.22383 -0.12638 0.13469 -0.13081 0.06242 135 4YY 0.27824 0.12439 -0.01864 0.17904 -0.13364 136 4ZZ 0.00173 0.01201 -0.19365 -0.03770 0.08295 137 4XY -0.10590 -0.00970 -0.02371 0.01333 -0.02407 138 4XZ 0.11921 0.16301 0.04730 0.22058 -0.22620 139 4YZ -0.00246 0.04800 0.24614 0.05295 -0.16123 140 12 H 1S 0.23139 0.17390 -0.11446 0.20324 -0.13642 141 2S 0.09775 0.05349 -0.04979 -0.02826 -0.01901 142 13 H 1S 0.10634 0.03452 -0.23601 0.06112 0.06692 143 2S 0.02210 -0.01309 -0.04183 0.06893 0.05155 144 14 H 1S 0.08253 0.22671 0.29860 0.21485 -0.31516 145 2S 0.06962 0.02742 0.12005 -0.10724 -0.12704 146 15 H 1S -0.17793 -0.00600 0.04619 0.04130 -0.08029 147 2S -0.21699 -0.04767 -0.03148 0.05714 -0.00384 148 16 H 1S 0.50260 -0.19426 0.36843 -0.13119 0.22660 149 2S 0.44787 -0.19169 0.34618 -0.28434 0.23405 116 117 118 119 120 V V V V V Eigenvalues -- 2.10211 2.13624 2.15861 2.21042 2.27679 1 1 C 1S 0.02459 -0.02392 0.02694 0.02808 0.03247 2 2S 0.25417 0.16183 0.32598 0.09917 0.14612 3 2PX 0.15600 0.08566 -0.09197 -0.01199 -0.00988 4 2PY 0.04560 -0.15453 -0.07523 0.05687 0.04046 5 2PZ 0.01064 -0.07442 0.01222 0.02534 -0.01516 6 3S -1.75860 0.54955 -0.56164 -1.28768 -1.02378 7 3PX 0.33785 -0.06370 0.51710 0.18635 0.04971 8 3PY 0.83455 0.21021 0.47847 0.68328 0.62043 9 3PZ 0.37506 -0.11589 0.37059 0.34374 0.51965 10 4XX -0.19080 0.25405 -0.13743 -0.34191 0.04997 11 4YY 0.14727 -0.34589 -0.00983 0.14716 0.13710 12 4ZZ -0.01342 0.08252 0.12078 0.18673 -0.22009 13 4XY 0.24433 -0.04529 -0.13317 -0.03548 0.22578 14 4XZ 0.00259 0.15943 -0.25376 -0.13410 -0.21992 15 4YZ 0.06017 0.02702 0.01461 0.03811 -0.00635 16 2 C 1S -0.02908 -0.00788 -0.01635 0.01563 -0.02084 17 2S -0.72840 -0.23709 0.13589 0.22851 -0.09004 18 2PX -0.12796 -0.02089 0.24121 0.22977 0.04224 19 2PY 0.12770 -0.06571 0.11331 0.04319 -0.08398 20 2PZ -0.00093 0.04969 0.00135 0.15053 -0.04190 21 3S 1.74205 -0.30131 -0.54661 -0.90974 2.26490 22 3PX 2.48542 0.80115 -0.48936 1.05429 -0.45641 23 3PY -0.33731 -0.74877 0.80329 0.58404 0.02564 24 3PZ 0.60740 0.33775 -0.22766 0.31223 -0.24043 25 4XX 0.10955 0.01211 0.04149 -0.03353 0.27213 26 4YY 0.16462 0.01449 0.03398 0.02299 -0.12153 27 4ZZ -0.38806 -0.12053 -0.18856 0.02169 -0.09993 28 4XY 0.02981 -0.28512 -0.09514 0.22687 0.15984 29 4XZ 0.03589 0.16488 -0.12662 -0.16345 -0.00730 30 4YZ -0.16663 -0.12783 0.06494 -0.18386 -0.05147 31 3 C 1S -0.01905 -0.01361 -0.02684 0.00317 0.03013 32 2S -0.00471 -0.32762 -0.52026 -0.07596 0.41016 33 2PX 0.16843 -0.01486 -0.06760 -0.00055 0.00719 34 2PY -0.02026 -0.26160 -0.09085 0.10110 0.12738 35 2PZ 0.04271 0.01012 -0.01576 -0.01662 -0.03428 36 3S -0.98172 0.27972 2.10640 0.28693 -1.36744 37 3PX -0.35808 0.50479 0.37303 -0.35577 0.01187 38 3PY -0.52637 0.44240 1.38302 -0.06653 -0.71848 39 3PZ -0.03690 -0.04679 -0.04125 -0.21604 0.10464 40 4XX -0.02761 -0.05900 0.29955 0.17675 -0.08875 41 4YY -0.05353 0.12494 -0.01441 -0.28555 -0.13085 42 4ZZ 0.00257 -0.14611 -0.28610 0.17814 0.26727 43 4XY -0.40783 0.13718 -0.14355 -0.09281 0.11071 44 4XZ 0.24216 -0.05606 -0.15830 0.09288 -0.24005 45 4YZ -0.14071 -0.17650 -0.04205 -0.27752 -0.01771 46 4 C 1S -0.00224 0.03028 0.03206 -0.00892 -0.01965 47 2S 0.36926 0.62470 0.34815 -0.15565 -0.07302 48 2PX -0.09244 -0.07083 0.00703 0.01414 -0.10883 49 2PY 0.09243 0.10218 0.13705 0.07052 0.03334 50 2PZ -0.07714 -0.11781 -0.08381 -0.01729 -0.04982 51 3S 0.22400 -1.53301 -1.16908 0.91385 1.12667 52 3PX 0.22270 0.58473 0.30374 -0.21141 -0.42713 53 3PY -0.01126 -0.42661 -0.11962 0.19089 0.33680 54 3PZ 0.06103 0.69367 0.44032 -0.20795 -0.38207 55 4XX -0.34142 0.02746 0.29256 0.16017 -0.00311 56 4YY 0.14307 -0.07265 0.00014 0.01469 0.19728 57 4ZZ 0.16989 0.00043 -0.29879 -0.15544 -0.18949 58 4XY 0.02686 0.20902 -0.05981 -0.14684 -0.02157 59 4XZ 0.01734 -0.09827 -0.12682 -0.11508 -0.26205 60 4YZ 0.02520 0.24724 0.17655 -0.01564 -0.02433 61 5 C 1S 0.00260 -0.01079 -0.01729 -0.00661 -0.00098 62 2S 0.12202 0.15006 0.16771 -0.02066 -0.12289 63 2PX -0.00125 -0.11117 -0.13092 0.00565 0.00136 64 2PY 0.11812 -0.00260 -0.06527 -0.04572 0.04138 65 2PZ 0.03183 -0.01595 -0.02134 -0.06010 -0.10278 66 3S -0.01463 0.63402 0.28945 -0.27103 0.09083 67 3PX 0.06766 -0.02083 0.08900 -0.02323 -0.02325 68 3PY -0.01651 0.04214 -0.14659 0.11805 0.05874 69 3PZ 0.04892 -0.12900 -0.20990 -0.08874 -0.10957 70 4XX 0.10321 -0.07689 -0.08897 -0.04033 -0.00499 71 4YY 0.00811 -0.03071 0.00803 0.06776 -0.01403 72 4ZZ -0.09944 0.02600 0.00158 -0.04885 0.05884 73 4XY 0.15062 -0.15217 -0.16134 -0.06020 -0.02587 74 4XZ -0.01284 -0.01919 -0.05829 -0.03128 0.04443 75 4YZ 0.20814 -0.07331 -0.09875 0.00404 0.02838 76 6 O 1S -0.01534 0.01626 0.00989 0.00039 -0.00081 77 2S 0.22564 0.09923 -0.26884 -0.16702 -0.06523 78 2PX -0.00956 -0.03113 0.04766 0.01132 0.06081 79 2PY -0.08674 0.04525 0.11133 0.06649 0.02136 80 2PZ 0.08052 -0.02037 -0.12037 -0.05296 0.00018 81 3S -0.00416 -0.45359 0.45926 0.38764 0.25455 82 3PX -0.06033 0.05274 -0.19829 -0.10661 -0.28100 83 3PY 0.00414 0.02407 -0.21741 -0.16213 -0.05472 84 3PZ -0.10067 0.02881 0.24895 0.15260 0.04599 85 4XX -0.11492 -0.02926 0.09565 -0.09348 0.32523 86 4YY 0.06029 0.03944 -0.12625 -0.06101 -0.05755 87 4ZZ 0.04803 0.08680 -0.01161 0.10394 -0.28840 88 4XY 0.10713 0.07841 0.14607 0.02502 0.18539 89 4XZ -0.10947 0.21878 0.08992 0.04629 -0.08502 90 4YZ 0.01959 -0.18317 -0.31397 -0.11542 -0.17334 91 7 O 1S 0.00101 0.00720 0.00719 0.00075 0.00029 92 2S -0.00286 0.05753 0.02985 -0.08677 0.02426 93 2PX 0.03959 0.01842 0.01032 0.01855 -0.01781 94 2PY -0.00483 -0.00442 -0.02637 -0.00405 0.00347 95 2PZ 0.02020 -0.03163 -0.04851 -0.03626 -0.01559 96 3S -0.03086 -0.32481 -0.31017 0.17966 -0.07735 97 3PX -0.05909 0.09482 0.12058 -0.02275 0.07364 98 3PY -0.02049 -0.04961 0.02808 0.01017 -0.02274 99 3PZ -0.07386 0.01776 0.04704 0.09109 0.05845 100 4XX 0.09394 -0.07790 -0.17438 -0.09340 -0.12261 101 4YY -0.07412 0.07155 0.11445 0.01142 0.02832 102 4ZZ -0.02550 0.04511 0.08953 0.06658 0.09841 103 4XY -0.06955 0.06670 0.00949 -0.00703 0.03363 104 4XZ -0.02409 -0.07012 -0.01584 0.02785 -0.06585 105 4YZ -0.23343 0.12039 0.19032 0.06453 0.02075 106 8 H 1S -0.07475 0.09335 0.20042 0.06437 0.20433 107 2S -0.05357 -0.24866 -0.17427 0.01282 0.04432 108 9 H 1S 0.14691 -0.07806 0.12435 0.16189 0.08030 109 2S -0.20806 0.25056 0.34867 -0.16969 -0.14218 110 10 C 1S -0.01856 -0.02022 0.01040 -0.05507 0.03797 111 2S -0.06088 -0.45391 0.23799 -0.40541 0.18985 112 2PX -0.02184 -0.05491 -0.05502 0.03313 -0.00013 113 2PY -0.09765 -0.00014 -0.07081 -0.07151 0.10277 114 2PZ -0.06093 -0.00830 -0.06782 0.05006 -0.03380 115 3S 1.51568 1.77760 -0.98782 2.33156 -1.61036 116 3PX 0.41796 0.16900 0.18713 0.13994 -0.46999 117 3PY -0.28790 -0.24428 0.14975 -1.10667 0.49061 118 3PZ 0.47059 0.32948 -0.13131 0.23587 -0.26796 119 4XX 0.22476 0.50962 -0.04116 0.16463 0.00683 120 4YY -0.09785 -0.25779 0.00911 0.33859 0.03006 121 4ZZ -0.12061 -0.25878 0.05211 -0.48999 -0.05117 122 4XY -0.20699 0.09602 -0.22883 -0.21504 0.43658 123 4XZ 0.07610 0.15672 0.10350 -0.03988 -0.11533 124 4YZ -0.26354 0.09122 -0.22921 0.15119 -0.48496 125 11 N 1S -0.01537 0.02590 -0.03153 0.04117 -0.00228 126 2S 0.05751 0.15039 -0.18612 0.33529 -0.13111 127 2PX 0.02843 -0.05216 0.03233 -0.04210 -0.01402 128 2PY 0.07285 -0.02348 0.06593 -0.01572 -0.01417 129 2PZ 0.04098 0.02133 -0.01845 0.03684 -0.02405 130 3S 0.00196 -0.80777 0.90771 -1.65382 0.47834 131 3PX 0.01938 0.18533 -0.08666 -0.32599 0.39340 132 3PY -0.18862 -0.29348 0.13872 -0.38552 0.09574 133 3PZ -0.28345 -0.09295 -0.05363 -0.10830 0.04874 134 4XX 0.18403 0.05347 0.20329 -0.17802 0.02927 135 4YY -0.24870 -0.13011 -0.26430 0.40235 0.02879 136 4ZZ 0.04385 0.14132 0.01070 -0.12428 -0.06700 137 4XY -0.09336 0.34482 -0.35842 0.01158 0.33234 138 4XZ -0.17586 -0.05029 0.01439 -0.00380 -0.24149 139 4YZ -0.06546 -0.22761 0.24122 -0.52451 -0.07044 140 12 H 1S -0.18257 0.11190 -0.26502 0.41592 -0.08794 141 2S -0.10135 -0.07791 -0.03890 -0.03426 -0.01713 142 13 H 1S -0.09167 0.28271 -0.38353 0.18801 0.19480 143 2S 0.06639 0.14972 -0.03577 0.07646 0.00358 144 14 H 1S 0.01360 -0.05959 0.17965 -0.19849 0.35039 145 2S -0.14545 -0.21816 0.10720 -0.04649 -0.08298 146 15 H 1S -0.05310 0.18164 -0.10879 0.12274 -0.25554 147 2S 0.09200 -0.10658 0.06048 0.05696 0.08356 148 16 H 1S -0.12466 0.01752 -0.08487 -0.15207 -0.06129 149 2S -0.16107 -0.11237 -0.20124 -0.15932 -0.25428 121 122 123 124 125 V V V V V Eigenvalues -- 2.28970 2.32154 2.38536 2.40704 2.42503 1 1 C 1S 0.01139 0.06598 -0.01401 -0.06622 -0.01146 2 2S 0.17079 0.25556 0.47897 -0.56656 -0.07071 3 2PX 0.01399 -0.08927 0.06049 -0.00029 0.00596 4 2PY 0.03932 0.19218 0.00261 0.01256 -0.08179 5 2PZ -0.04382 0.07253 -0.15301 0.01154 0.04239 6 3S -1.37768 -3.90027 -1.68464 2.67541 1.66083 7 3PX -0.50628 0.12108 -0.04650 -0.05237 0.07601 8 3PY 0.70169 1.60813 0.62546 -1.17292 -0.80927 9 3PZ 0.29514 0.35793 0.08498 -0.46670 -0.12412 10 4XX -0.09944 0.19425 -0.18310 0.04345 -0.21575 11 4YY 0.08829 -0.36127 -0.11671 0.24508 0.16331 12 4ZZ -0.01149 0.13302 0.16947 -0.27018 0.08213 13 4XY 0.47292 -0.11096 -0.07680 0.08427 -0.00485 14 4XZ 0.21968 -0.02611 0.19947 -0.11302 -0.01484 15 4YZ -0.03366 0.41826 -0.16682 0.08210 0.12716 16 2 C 1S 0.00417 -0.02205 0.01221 0.01858 -0.00462 17 2S -0.29437 -0.42591 -0.12709 0.09539 0.03427 18 2PX -0.21599 -0.00321 0.06147 -0.06768 -0.26323 19 2PY 0.03781 0.00763 0.02738 -0.01741 0.34826 20 2PZ -0.04086 0.03626 0.01192 0.00694 -0.10022 21 3S 1.58901 2.74287 0.56211 -1.09950 -1.97116 22 3PX 0.68972 1.96716 1.05488 -0.62631 -1.51477 23 3PY -0.39639 -0.60301 -0.22222 -0.32473 1.25976 24 3PZ -0.03555 0.32236 0.35222 0.01372 -0.60963 25 4XX 0.05347 0.01264 -0.29103 -0.10059 0.18391 26 4YY -0.06875 0.28207 0.10017 -0.08498 -0.25228 27 4ZZ 0.03624 -0.24032 0.27495 0.16634 -0.05964 28 4XY -0.04336 0.02525 -0.07370 0.01872 -0.05155 29 4XZ -0.00940 -0.07196 0.08732 0.06782 0.02677 30 4YZ 0.08662 0.14034 0.10796 -0.25746 0.17419 31 3 C 1S 0.02050 0.02242 0.01185 0.02376 -0.06958 32 2S 0.42246 0.00248 0.05960 0.20851 -0.22686 33 2PX 0.02855 -0.06866 -0.02519 0.04755 -0.06022 34 2PY 0.13589 -0.18909 -0.04193 0.07095 0.15239 35 2PZ -0.01532 0.03942 0.02106 -0.01496 -0.02310 36 3S -1.89154 -3.14063 -1.50307 -0.15498 3.63874 37 3PX -0.53474 -0.79334 -0.66689 -0.05754 0.40285 38 3PY -1.13098 -1.49083 -0.83809 -0.09486 2.08637 39 3PZ 0.11618 0.10767 0.01699 -0.05247 0.03708 40 4XX -0.00811 -0.24307 0.01248 -0.13420 -0.02285 41 4YY -0.00075 0.13124 0.00337 -0.16179 0.47776 42 4ZZ -0.00034 0.07391 -0.03889 0.34050 -0.49598 43 4XY -0.27137 -0.16496 -0.12109 -0.10332 -0.16492 44 4XZ -0.23371 -0.11617 0.06364 0.27212 0.17458 45 4YZ -0.01662 0.16695 -0.00393 -0.13330 0.05748 46 4 C 1S -0.06791 -0.11486 -0.06822 0.02881 0.06118 47 2S -0.39268 -0.82871 -0.85128 0.31850 0.60650 48 2PX -0.13959 -0.03628 0.05093 -0.01963 0.01683 49 2PY 0.02336 0.04436 -0.05375 -0.10562 0.03734 50 2PZ -0.04895 -0.03645 0.08034 0.03905 -0.00666 51 3S 2.67514 5.35630 3.37968 -1.85789 -3.29108 52 3PX -0.21117 -1.43021 -0.39020 0.07897 1.08691 53 3PY 0.49630 1.26658 0.45104 -0.60742 -0.60314 54 3PZ -0.80796 -1.75399 -1.31715 0.44375 0.90905 55 4XX 0.03105 0.18418 0.13304 -0.19393 -0.34447 56 4YY -0.04121 0.12904 -0.39283 -0.02781 0.15320 57 4ZZ -0.00799 -0.28983 0.33914 0.19695 0.15465 58 4XY 0.04784 -0.17400 0.05197 0.05801 0.06212 59 4XZ -0.48633 0.10449 -0.09045 0.25221 -0.00974 60 4YZ -0.27096 -0.18533 -0.27813 0.27314 0.25774 61 5 C 1S 0.00561 0.05369 0.02740 0.00337 -0.01463 62 2S -0.27619 0.30241 -0.03183 -0.14038 0.04791 63 2PX 0.12169 -0.15406 0.13891 -0.04429 -0.08322 64 2PY 0.05862 0.00365 0.04904 -0.10535 -0.00444 65 2PZ -0.32877 0.02064 -0.20066 0.07828 0.02021 66 3S -0.50205 -1.85968 -1.27383 0.56355 0.68115 67 3PX -0.35854 1.39412 0.12362 -0.31698 -0.49528 68 3PY 0.54113 -0.50272 0.54991 -0.30649 -0.04750 69 3PZ -0.35891 -1.09467 -0.63588 0.29496 0.27495 70 4XX 0.04239 -0.01003 0.08987 0.00062 -0.05758 71 4YY -0.08909 -0.15688 -0.17701 -0.31082 -0.14857 72 4ZZ 0.07975 0.28097 0.13344 0.37445 0.16888 73 4XY -0.12472 0.12411 -0.16204 -0.24330 -0.14507 74 4XZ 0.02727 0.44536 0.14861 0.30422 -0.00463 75 4YZ 0.14549 0.21069 0.05354 -0.21772 -0.09555 76 6 O 1S -0.00963 -0.02719 0.00129 0.00172 0.00118 77 2S 0.22182 -0.23591 0.26456 0.06494 0.06542 78 2PX -0.06370 0.05116 -0.06376 -0.06450 -0.03741 79 2PY -0.04337 -0.11944 -0.05809 0.00499 -0.01191 80 2PZ 0.03408 -0.02071 0.04028 -0.01305 -0.02831 81 3S -0.28539 1.53032 -0.41000 -0.46201 -0.35896 82 3PX 0.01310 -0.15818 0.12533 0.41164 0.14908 83 3PY 0.17297 -0.16337 0.19949 0.12711 0.15306 84 3PZ 0.09909 0.41055 -0.01447 -0.09278 0.03399 85 4XX 0.08238 0.20486 0.04355 0.32230 0.00578 86 4YY -0.11324 -0.36837 -0.08007 -0.25514 -0.15047 87 4ZZ 0.02259 0.03115 0.08804 -0.07457 0.14287 88 4XY -0.00724 -0.24199 -0.14427 -0.25761 -0.05483 89 4XZ 0.08750 -0.10592 0.35483 0.15536 0.05343 90 4YZ -0.20320 0.12777 0.03332 -0.27390 -0.11748 91 7 O 1S -0.00065 -0.00400 0.00166 -0.00316 0.00091 92 2S -0.23091 0.42174 -0.14592 0.10596 -0.06365 93 2PX 0.05477 -0.14482 0.03545 -0.08428 0.00742 94 2PY -0.01042 0.08250 0.01724 -0.00476 -0.03097 95 2PZ -0.11630 0.07480 -0.08223 0.05309 -0.00413 96 3S 0.53432 -1.04247 0.32136 -0.05772 0.19499 97 3PX -0.01784 0.22411 -0.06688 0.10772 0.03097 98 3PY -0.07125 -0.10044 -0.15679 0.14746 0.09898 99 3PZ 0.34709 -0.02569 0.27122 -0.09336 0.02341 100 4XX -0.26947 -0.20842 -0.06192 -0.01642 -0.06940 101 4YY -0.03756 0.18301 -0.02658 0.24875 0.09142 102 4ZZ 0.24166 0.09663 0.07052 -0.20610 -0.02536 103 4XY 0.17280 -0.05272 0.18981 0.02096 0.06038 104 4XZ -0.15552 -0.14012 -0.09141 -0.03289 -0.05093 105 4YZ 0.02821 0.03644 -0.02695 0.12854 0.08295 106 8 H 1S 0.07757 -0.02896 -0.21971 -0.03385 0.06823 107 2S 0.04586 0.47110 0.32159 0.04258 -0.24649 108 9 H 1S 0.05180 -0.07687 -0.03031 0.13056 -0.12987 109 2S -0.34273 -0.29927 -0.26002 -0.08126 0.55150 110 10 C 1S 0.01588 -0.01424 -0.02328 0.00205 0.02083 111 2S 0.10075 -0.01045 -0.01597 -0.03534 0.02341 112 2PX 0.00678 0.01696 0.04809 -0.02097 -0.03000 113 2PY 0.03928 -0.07214 -0.06870 0.01323 0.08460 114 2PZ 0.03510 -0.01381 -0.01672 0.02927 -0.03559 115 3S -0.25568 0.97565 0.92146 -0.10137 -1.02103 116 3PX -0.18248 0.13333 0.35917 0.23325 -0.67337 117 3PY 0.06686 -0.19411 -0.29912 0.19841 -0.09682 118 3PZ 0.13236 0.31126 0.03748 -0.07714 -0.13615 119 4XX -0.05381 0.13248 -0.09720 -0.03275 -0.37851 120 4YY -0.14423 -0.01998 0.21634 -0.10330 0.38090 121 4ZZ 0.19498 -0.11102 -0.14537 0.14558 0.01234 122 4XY -0.12515 -0.06637 0.09588 -0.01566 -0.00812 123 4XZ -0.09051 -0.02563 0.25220 0.07448 -0.37723 124 4YZ 0.45570 0.04674 -0.56799 0.05815 -0.01573 125 11 N 1S -0.00447 0.00374 0.00304 -0.00561 0.00287 126 2S -0.00886 0.12624 0.06062 -0.03834 0.03739 127 2PX 0.00912 0.02895 0.00652 -0.00215 0.02492 128 2PY -0.00324 0.00245 -0.00610 -0.00061 0.00057 129 2PZ 0.01054 0.02774 -0.00633 0.00260 0.00711 130 3S 0.10362 -0.32515 -0.24003 0.22883 -0.15998 131 3PX -0.00312 -0.05946 -0.16944 -0.19656 0.23082 132 3PY 0.08464 -0.12990 -0.05940 0.20883 -0.13261 133 3PZ 0.07302 -0.14041 -0.09736 0.14015 -0.13125 134 4XX -0.04101 -0.07520 0.07303 0.21792 -0.48617 135 4YY -0.04436 -0.00666 0.05470 -0.04766 0.32330 136 4ZZ 0.06899 0.07926 -0.12982 -0.18202 0.15688 137 4XY -0.01979 -0.00930 -0.05549 -0.07376 0.14622 138 4XZ 0.20725 -0.09821 -0.16850 0.25462 -0.35795 139 4YZ 0.12693 -0.09397 -0.13334 -0.01572 0.10466 140 12 H 1S 0.03069 -0.02409 0.02783 0.19864 -0.23142 141 2S 0.05046 -0.01150 -0.03491 0.03072 -0.00965 142 13 H 1S -0.04122 0.08811 -0.04658 -0.28527 0.45105 143 2S -0.03153 -0.00207 0.00616 -0.00361 -0.09689 144 14 H 1S -0.24816 -0.09159 0.32619 -0.02115 -0.08341 145 2S 0.04956 -0.06178 -0.09056 0.05156 0.02395 146 15 H 1S 0.27707 0.05760 -0.32462 0.01065 -0.07622 147 2S -0.03772 0.04862 0.14151 -0.10302 0.12922 148 16 H 1S -0.05153 -0.03248 0.10383 -0.10876 -0.15024 149 2S -0.14494 -0.13464 -0.02763 0.22642 0.16956 126 127 128 129 130 V V V V V Eigenvalues -- 2.45434 2.47972 2.48814 2.57215 2.59863 1 1 C 1S -0.01118 0.06773 0.01945 0.05174 0.03225 2 2S 0.33309 0.68824 -0.05149 0.78186 0.59579 3 2PX 0.01570 -0.01815 -0.05908 0.16354 -0.20866 4 2PY -0.07494 0.08042 0.08945 -0.09223 -0.12032 5 2PZ -0.11779 -0.07943 0.02058 -0.01450 -0.03681 6 3S -0.48303 -3.55507 -0.04153 -3.71626 -2.20497 7 3PX 0.26688 0.14165 -0.38969 0.23844 -0.40544 8 3PY 0.44272 1.71137 0.09675 1.83124 1.35382 9 3PZ 0.32732 0.58105 -0.32708 0.90426 0.81445 10 4XX 0.24360 -0.13655 -0.18801 -0.30981 0.38707 11 4YY -0.15976 -0.24087 -0.09535 0.10561 -0.29573 12 4ZZ -0.19225 0.29403 0.35285 0.06130 -0.23081 13 4XY -0.07468 0.13906 0.31255 -0.07253 0.42792 14 4XZ -0.21445 -0.02409 0.22779 -0.00870 0.14034 15 4YZ 0.03391 0.08123 0.22089 -0.28454 -0.27422 16 2 C 1S -0.02458 -0.02890 -0.00156 -0.09236 0.04344 17 2S 0.02276 -0.28581 -0.01867 -0.22003 -0.08084 18 2PX -0.27621 -0.00897 -0.15018 0.06769 -0.09754 19 2PY 0.21617 0.07922 0.08444 -0.20661 0.13284 20 2PZ -0.08008 0.03874 -0.05352 0.01529 -0.06876 21 3S -0.51815 2.66939 0.17785 4.63656 -0.14450 22 3PX 0.00707 0.50471 0.04473 2.54766 0.36675 23 3PY 0.36103 0.35914 -0.53526 -0.97489 0.23528 24 3PZ -0.04093 0.00734 0.14818 0.48345 -0.16802 25 4XX -0.04033 -0.15202 -0.06442 0.08620 -0.00333 26 4YY -0.04054 0.00314 -0.01518 0.54381 -0.17059 27 4ZZ -0.08294 0.15701 0.03119 -0.62775 0.17880 28 4XY -0.02079 0.23275 -0.07573 -0.01816 -0.18219 29 4XZ 0.02227 0.38065 0.20216 0.00494 -0.44432 30 4YZ -0.29803 -0.50255 0.26799 -0.10632 -0.04407 31 3 C 1S -0.04566 0.01548 0.00629 0.05443 0.00249 32 2S -0.49930 0.03259 0.24673 0.27895 0.04766 33 2PX -0.05949 -0.10051 0.02698 0.17587 -0.18047 34 2PY -0.10924 -0.06360 0.04672 -0.30102 0.06127 35 2PZ -0.01212 -0.10604 0.01656 0.10080 -0.01908 36 3S 1.27619 -1.60992 -0.79948 -4.11447 -0.60692 37 3PX -0.08620 -0.48602 -0.19266 -0.62323 -0.78575 38 3PY 0.92444 -0.57343 -0.40840 -2.20459 -0.14923 39 3PZ -0.17023 -0.11086 -0.08518 0.15225 -0.13267 40 4XX -0.16803 -0.36401 -0.16772 -0.41528 -0.28515 41 4YY 0.45769 0.14048 0.15025 -0.01448 0.30995 42 4ZZ -0.30401 0.21688 -0.04763 0.31008 -0.06633 43 4XY 0.11163 0.02311 -0.13894 0.38915 -0.39318 44 4XZ 0.11071 0.08366 -0.13452 -0.13489 -0.02423 45 4YZ -0.27513 -0.48236 0.05949 0.32339 -0.02423 46 4 C 1S -0.02193 -0.08300 -0.01268 -0.01630 -0.07332 47 2S -0.26255 -0.52768 0.35035 -0.33879 -0.17141 48 2PX 0.09098 -0.11870 -0.18650 -0.13898 -0.14026 49 2PY 0.04615 0.11233 0.05941 -0.06195 0.09325 50 2PZ -0.04019 0.01415 -0.01767 0.04868 -0.03097 51 3S 1.17428 3.57146 -0.55419 2.62619 2.26703 52 3PX 0.27825 -1.20875 -0.46873 -1.04598 -1.13301 53 3PY 0.11579 0.84366 -0.00413 0.24439 0.39930 54 3PZ -0.69247 -1.13178 0.67470 -0.58845 -0.61636 55 4XX 0.00876 0.14860 -0.09727 -0.02965 0.22368 56 4YY -0.01301 0.15085 0.31643 -0.00743 -0.05724 57 4ZZ 0.03892 -0.27694 -0.33370 0.14236 -0.24601 58 4XY 0.14282 -0.01274 -0.02101 0.29204 0.07772 59 4XZ -0.27775 0.13024 0.21540 0.23338 0.31104 60 4YZ 0.01749 -0.17042 -0.02111 0.02236 -0.17426 61 5 C 1S 0.03886 -0.01020 -0.04418 -0.04690 -0.02361 62 2S 0.45984 0.02290 -0.33609 -0.23940 -0.34856 63 2PX -0.06928 -0.03377 -0.04558 -0.01483 0.14182 64 2PY 0.18486 0.00121 -0.13863 0.00582 -0.16394 65 2PZ -0.05783 -0.01811 0.06055 -0.06845 0.12293 66 3S -1.01308 -0.56875 1.11431 0.28745 -0.27316 67 3PX 0.79386 0.44881 -0.60537 -0.42931 0.07957 68 3PY 0.34188 0.04589 -0.30938 0.23861 -0.15256 69 3PZ -0.78853 -0.29031 0.75010 0.26134 0.40399 70 4XX 0.00890 -0.19816 -0.24619 -0.15298 0.26466 71 4YY 0.02268 0.19065 0.22954 -0.04449 -0.06147 72 4ZZ -0.02198 -0.03851 -0.02933 0.09340 -0.24518 73 4XY 0.15246 -0.09753 -0.09328 -0.24200 -0.13042 74 4XZ 0.09433 -0.01063 -0.16924 -0.20351 0.02014 75 4YZ 0.10440 0.00315 -0.04303 0.07001 -0.10497 76 6 O 1S 0.01120 0.00877 0.00268 -0.00489 -0.01178 77 2S 0.19489 -0.13684 -0.10998 -0.03377 -0.53303 78 2PX 0.09595 0.00560 -0.08222 -0.01969 0.00024 79 2PY -0.06254 0.05613 0.08029 0.01955 0.10733 80 2PZ 0.03963 -0.00423 -0.01297 0.01524 0.00279 81 3S -0.25361 0.61533 0.05322 0.37789 1.58509 82 3PX -0.35395 -0.24895 0.24129 -0.20872 -0.15504 83 3PY 0.09334 -0.17550 -0.09646 -0.04826 -0.56076 84 3PZ -0.11840 0.11598 0.00329 0.09766 0.22014 85 4XX 0.18450 -0.04039 -0.26579 0.06581 0.15482 86 4YY 0.07047 0.05296 0.07757 -0.05706 0.05941 87 4ZZ -0.15727 0.01648 0.17225 -0.04097 -0.27670 88 4XY 0.23412 0.13139 -0.06107 0.07278 -0.02166 89 4XZ 0.05614 0.08614 -0.02621 0.04026 -0.07371 90 4YZ 0.13603 0.04734 -0.00551 -0.04326 -0.19494 91 7 O 1S 0.00282 0.00118 -0.00084 0.00121 -0.00455 92 2S 0.14172 0.05544 -0.06299 -0.25168 -0.11779 93 2PX -0.00878 -0.00559 -0.00312 0.09228 0.03179 94 2PY 0.06867 0.02297 -0.03873 -0.05765 -0.02918 95 2PZ 0.00540 0.00344 0.02574 -0.06210 -0.01191 96 3S -0.44839 -0.20651 0.24548 0.51542 0.30262 97 3PX -0.00621 0.02674 0.05216 -0.06997 -0.21487 98 3PY -0.30429 -0.01203 0.28612 0.12949 0.12925 99 3PZ 0.07331 0.01267 -0.08920 0.14575 -0.16522 100 4XX 0.03019 -0.08443 -0.14213 -0.16107 0.29574 101 4YY -0.13735 0.05438 0.14933 0.04689 0.00366 102 4ZZ 0.14085 0.04945 -0.00440 0.07506 -0.34155 103 4XY 0.13411 -0.09698 -0.20939 -0.03203 -0.16093 104 4XZ -0.10699 0.05825 0.12160 -0.02830 0.14300 105 4YZ -0.13109 0.12467 0.22020 0.15727 -0.05495 106 8 H 1S 0.10822 -0.00822 0.01585 -0.12908 -0.08488 107 2S 0.03545 0.35765 -0.09354 0.18684 0.26710 108 9 H 1S -0.25429 -0.01400 -0.07563 -0.20419 -0.05963 109 2S 0.34108 -0.08369 -0.04958 -0.42422 -0.07429 110 10 C 1S 0.00236 0.03557 0.01191 -0.01805 -0.02170 111 2S -0.02369 0.21244 -0.03127 0.19375 -0.00366 112 2PX -0.09650 0.00734 -0.00100 -0.13289 -0.01852 113 2PY -0.02526 0.06467 0.07426 -0.20457 -0.09349 114 2PZ -0.00980 0.02475 0.01900 -0.09242 -0.03049 115 3S 0.08391 -1.21951 -0.06701 1.09269 0.63254 116 3PX 0.03920 -0.39112 0.21583 -0.15059 -0.04949 117 3PY -0.05271 0.14557 0.24230 -0.35872 -0.43453 118 3PZ -0.07648 -0.00247 -0.10529 0.15243 0.03079 119 4XX -0.33365 -0.34481 -0.08555 -0.12882 -0.01555 120 4YY 0.20838 0.04610 -0.04822 0.19728 0.22382 121 4ZZ 0.15755 0.29525 0.15282 -0.09881 -0.23178 122 4XY 0.04843 -0.09117 0.14043 0.22719 -0.00923 123 4XZ -0.25501 0.19720 -0.16675 -0.07699 -0.00711 124 4YZ 0.00546 0.00037 -0.26827 0.23504 0.03029 125 11 N 1S -0.00045 -0.01477 -0.01243 0.02619 0.01915 126 2S 0.04767 -0.09153 0.04009 0.14143 0.09888 127 2PX 0.01585 0.02964 0.03526 -0.01224 -0.00251 128 2PY 0.00062 -0.00252 0.02578 -0.04822 -0.03247 129 2PZ 0.02791 -0.00570 0.02180 0.00382 0.00725 130 3S -0.04908 0.45793 0.21418 -0.69057 -0.56455 131 3PX -0.51246 0.30820 -0.33343 -0.37875 -0.25190 132 3PY 0.17950 0.07847 0.31531 -0.37229 -0.18918 133 3PZ 0.08440 0.01285 0.20524 -0.26444 -0.17542 134 4XX 0.25181 -0.26939 0.34082 0.03420 -0.07218 135 4YY 0.12365 0.01217 0.07958 -0.13579 0.05694 136 4ZZ -0.39280 0.21401 -0.49023 0.16221 0.07493 137 4XY -0.19879 0.08844 0.06005 -0.40264 -0.12871 138 4XZ 0.30833 -0.16283 0.33741 -0.12210 -0.11721 139 4YZ -0.27907 0.34874 -0.25887 -0.20866 -0.11062 140 12 H 1S 0.45956 -0.31070 0.50028 -0.03436 0.01003 141 2S -0.04599 0.04973 -0.01956 -0.03532 -0.05648 142 13 H 1S -0.43292 0.23764 -0.38203 -0.10401 0.02469 143 2S -0.07821 -0.05959 -0.02951 -0.05984 -0.04567 144 14 H 1S -0.11613 0.07677 0.06116 -0.08554 0.01551 145 2S 0.06003 0.00116 -0.00896 -0.03731 -0.00418 146 15 H 1S -0.12644 0.06495 -0.21682 0.04144 0.00426 147 2S 0.01129 0.10866 -0.01808 0.10045 0.07161 148 16 H 1S 0.01773 -0.01877 -0.12695 0.03544 0.18113 149 2S -0.21887 -0.31277 0.14606 -0.44243 -0.51183 131 132 133 134 135 V V V V V Eigenvalues -- 2.60500 2.68272 2.72435 2.77625 2.80044 1 1 C 1S -0.17071 0.00883 -0.08747 0.03293 0.03129 2 2S -1.30502 -0.21648 -1.06809 0.25290 0.33171 3 2PX 0.02073 -0.16187 0.06906 -0.20123 -0.10380 4 2PY -0.05128 -0.04850 0.18927 -0.13163 -0.10398 5 2PZ 0.01707 0.09734 -0.14996 0.16488 0.15819 6 3S 6.74855 0.95812 4.58265 -0.95221 -2.11656 7 3PX -0.13470 -0.64444 -0.37388 -0.48728 -0.03978 8 3PY -3.12486 -0.28629 -2.06316 0.12208 0.67772 9 3PZ -1.55805 -0.03046 -1.46161 0.72207 0.60001 10 4XX 0.08908 0.07943 0.13365 0.19870 -0.24885 11 4YY 0.35959 0.05561 -0.04457 0.13378 0.25694 12 4ZZ -0.34107 -0.02565 0.14569 -0.39678 -0.10858 13 4XY -0.04434 0.21613 0.18683 -0.01766 -0.16002 14 4XZ -0.09784 0.25395 -0.26844 0.41679 0.34067 15 4YZ 0.05798 0.31541 0.11346 0.19037 0.25188 16 2 C 1S 0.05381 0.03350 0.04632 0.03683 -0.05681 17 2S 0.25787 0.18090 0.17105 0.19962 -0.10197 18 2PX -0.07249 -0.07991 -0.06392 0.03321 0.01443 19 2PY 0.01264 -0.01391 -0.02140 0.02671 -0.09653 20 2PZ -0.01250 0.00125 -0.02137 -0.00422 0.05086 21 3S -3.59965 -2.05273 -2.34956 -1.02995 2.48434 22 3PX -2.46716 -1.13228 -1.92169 -0.03657 1.17613 23 3PY -0.34599 0.30216 -0.42727 0.06269 -0.58001 24 3PZ -0.20891 -0.31499 -0.12948 -0.07538 0.20351 25 4XX -0.27941 -0.15201 -0.07139 -0.21345 -0.10697 26 4YY 0.09555 -0.10509 -0.01479 -0.07692 0.22591 27 4ZZ 0.19353 0.31383 0.16542 0.23981 -0.20200 28 4XY -0.26310 -0.03045 -0.11312 -0.03125 -0.17587 29 4XZ 0.02360 0.14284 0.01322 -0.11629 0.25935 30 4YZ 0.06462 -0.04779 0.12016 -0.04860 -0.13055 31 3 C 1S 0.05569 -0.04851 0.03858 0.00800 0.04111 32 2S -0.00109 -0.12854 0.19828 0.03429 -0.00641 33 2PX -0.09014 0.08711 -0.06829 -0.06661 0.05201 34 2PY -0.01653 0.10296 0.04755 0.04082 -0.20014 35 2PZ -0.02328 -0.02461 -0.00905 -0.02415 -0.01162 36 3S 0.93378 2.32985 0.00733 0.04913 -2.02952 37 3PX 0.03759 0.68740 0.00113 -0.28029 -0.19877 38 3PY 0.55827 1.11145 0.02637 0.18071 -1.10798 39 3PZ -0.22337 0.01414 -0.05654 -0.06323 -0.03996 40 4XX -0.22062 0.19779 -0.08043 -0.10505 -0.10335 41 4YY 0.03406 0.00284 -0.04425 0.07371 -0.10411 42 4ZZ 0.32184 -0.24242 0.19075 0.04911 0.20649 43 4XY -0.31996 0.26539 -0.17841 -0.12706 0.14532 44 4XZ -0.25724 0.07813 -0.09112 0.08847 -0.26337 45 4YZ -0.08584 -0.12560 0.04969 -0.06273 -0.07956 46 4 C 1S 0.02353 0.03210 -0.01197 0.02329 0.01464 47 2S 0.53855 0.32772 -0.08894 -0.30041 -0.01706 48 2PX -0.01979 0.08912 -0.05528 -0.12852 -0.08456 49 2PY -0.30895 0.13005 -0.12744 -0.06913 -0.02792 50 2PZ -0.07678 -0.03707 0.08767 0.16455 -0.00967 51 3S -3.31221 -1.59869 -1.38054 0.08980 1.00585 52 3PX 0.58013 0.79829 0.01396 -0.23715 -0.50911 53 3PY -1.33230 0.14469 -0.52107 -0.30037 0.04420 54 3PZ 1.03606 0.48037 0.41605 0.01405 -0.02254 55 4XX 0.31197 -0.25895 0.07873 0.25341 0.32008 56 4YY -0.38864 0.20052 0.21844 -0.04217 0.05849 57 4ZZ -0.08693 0.01284 -0.33022 -0.02824 -0.30920 58 4XY 0.54602 -0.24947 0.07247 -0.15795 0.29120 59 4XZ -0.05954 -0.23912 0.09763 0.27948 -0.16374 60 4YZ 0.26150 0.03713 -0.00771 0.28149 0.18122 61 5 C 1S 0.05240 0.02070 -0.03952 -0.10510 -0.01299 62 2S -0.10250 -0.09028 0.28199 -0.16162 -0.29304 63 2PX -0.00186 0.11595 -0.30210 -0.33879 0.06757 64 2PY -0.16999 -0.22736 0.59278 0.32245 -0.06284 65 2PZ 0.02146 0.00750 -0.00160 0.06388 0.10715 66 3S 0.28640 -0.34909 1.79955 0.86905 -0.27243 67 3PX 0.10146 -0.02461 -0.38671 -0.91520 0.10423 68 3PY -0.49242 -0.27806 0.69542 0.93545 -0.14285 69 3PZ 0.14003 0.16263 -0.09018 0.32583 0.20846 70 4XX -0.26325 0.05219 0.02244 -0.34535 0.71723 71 4YY 0.30618 -0.04514 0.13506 -0.18176 -0.48702 72 4ZZ 0.14659 0.05856 -0.20631 0.22501 -0.24861 73 4XY 0.31751 0.09924 -0.07720 -0.08770 0.19760 74 4XZ 0.08578 0.03297 0.00288 -0.53991 -0.06510 75 4YZ 0.22006 0.14229 -0.63174 0.09863 -0.22171 76 6 O 1S 0.00787 -0.02483 0.06356 -0.03269 -0.04730 77 2S 0.20795 -0.42722 1.17725 0.04134 -0.48382 78 2PX -0.04237 -0.00798 0.00170 0.10452 0.01579 79 2PY 0.01353 0.02922 -0.07231 -0.09244 -0.02262 80 2PZ 0.01854 -0.00492 -0.00586 -0.00328 -0.00266 81 3S -1.16941 1.19369 -3.93510 0.02706 1.76477 82 3PX 0.67913 0.09434 0.08511 -0.86109 -0.15125 83 3PY 0.00093 -0.43829 1.39916 0.49109 -0.39593 84 3PZ -0.50490 0.28345 -0.68485 0.38797 0.59188 85 4XX -0.21012 -0.09800 0.07369 0.12487 -0.07782 86 4YY 0.40713 0.05386 -0.31354 -0.39431 -0.25118 87 4ZZ -0.15114 -0.03719 0.43803 0.10167 0.17058 88 4XY -0.16049 -0.17476 0.41194 0.26723 -0.33777 89 4XZ 0.01560 -0.20300 0.34633 -0.51746 -0.19502 90 4YZ 0.08144 -0.10271 0.20882 0.13375 -0.17350 91 7 O 1S -0.00596 -0.00083 0.00678 0.00596 -0.00803 92 2S 0.25060 -0.01700 0.16189 -0.57035 -0.15575 93 2PX -0.08986 0.00524 -0.09884 0.14747 0.02498 94 2PY 0.03842 -0.00635 0.05608 -0.05528 -0.06380 95 2PZ 0.09026 0.01163 0.02730 -0.08331 -0.04228 96 3S -0.40751 0.08746 -0.31030 1.25586 0.33808 97 3PX 0.21706 0.01576 0.01213 -0.36405 -0.31977 98 3PY 0.10408 0.07480 -0.29298 0.04231 -0.03199 99 3PZ -0.08767 -0.06037 0.02324 0.54085 -0.05647 100 4XX -0.27535 -0.06740 0.35562 -0.11505 0.48901 101 4YY 0.08638 0.07060 -0.21965 -0.18796 -0.29654 102 4ZZ 0.19768 -0.01496 -0.02263 0.35696 -0.26659 103 4XY -0.11586 0.00485 0.10347 0.05122 0.05706 104 4XZ 0.01376 0.05460 -0.11100 -0.39525 -0.09014 105 4YZ 0.13064 -0.02910 -0.08593 0.16645 -0.28274 106 8 H 1S 0.14956 0.09315 0.10471 -0.07934 0.18331 107 2S -0.29983 -0.18623 -0.06430 0.03945 -0.09697 108 9 H 1S 0.12827 -0.05100 0.08604 0.01647 -0.01909 109 2S 0.04234 0.29811 -0.02721 0.03109 -0.25038 110 10 C 1S -0.01506 -0.05643 -0.02455 -0.01444 0.02207 111 2S 0.00169 0.07314 0.05863 -0.11618 -0.00054 112 2PX -0.06148 -0.23272 -0.11841 0.05004 -0.01774 113 2PY -0.07204 -0.29594 -0.13578 -0.01324 0.04524 114 2PZ -0.00785 -0.12688 -0.03679 0.02821 -0.00971 115 3S -0.17480 1.16771 0.18126 0.46835 -0.13843 116 3PX 0.04945 -0.58109 -0.17676 0.23093 0.07218 117 3PY 0.08771 -0.71580 -0.04791 -0.08495 0.13281 118 3PZ -0.34103 -0.26794 -0.41720 0.07164 0.20200 119 4XX -0.07490 -0.11824 -0.00289 0.05592 -0.17455 120 4YY 0.14464 0.28317 0.10163 -0.00222 0.06503 121 4ZZ -0.08376 -0.24589 -0.14620 -0.03884 0.15798 122 4XY 0.02415 0.57889 0.26456 -0.07682 -0.06733 123 4XZ 0.00500 0.32276 0.06704 0.10168 -0.07752 124 4YZ -0.01172 0.23060 0.14989 -0.09537 -0.09912 125 11 N 1S 0.01294 0.06419 0.02680 -0.00003 -0.00975 126 2S 0.13211 0.21482 0.16332 0.01724 -0.03605 127 2PX 0.02760 -0.08616 -0.01059 0.00437 0.02627 128 2PY -0.02112 -0.11410 -0.05923 0.00238 0.02157 129 2PZ 0.00559 -0.04029 -0.00663 -0.00045 0.00720 130 3S -0.35862 -1.58123 -0.70122 -0.06763 0.30205 131 3PX -0.28062 -0.58487 -0.38321 -0.04015 0.04252 132 3PY -0.07636 -0.82875 -0.29614 0.02366 0.15869 133 3PZ -0.09054 -0.41977 -0.16083 0.00548 0.04264 134 4XX -0.13679 0.13621 0.00424 -0.00668 -0.04262 135 4YY 0.07273 -0.32040 -0.11830 0.03403 0.09936 136 4ZZ 0.09172 0.36436 0.16077 -0.02548 -0.07677 137 4XY -0.11852 -0.63873 -0.27347 0.02901 0.06654 138 4XZ -0.17516 -0.25869 -0.14351 0.00337 0.01476 139 4YZ 0.00191 -0.25833 -0.09543 0.00610 0.02400 140 12 H 1S -0.06456 -0.13427 -0.05647 0.03026 0.03387 141 2S 0.04950 -0.05636 0.03474 -0.01255 0.00131 142 13 H 1S 0.05508 -0.09105 -0.02922 0.00281 -0.00606 143 2S -0.08668 -0.04199 -0.07794 0.01827 -0.01982 144 14 H 1S 0.02676 0.10609 0.03216 0.03685 -0.01150 145 2S 0.11823 -0.10612 0.08473 -0.04745 -0.05103 146 15 H 1S -0.05942 0.00870 0.02115 -0.04731 -0.06046 147 2S -0.13011 -0.00005 -0.21389 0.00598 0.13304 148 16 H 1S -0.08728 -0.19255 -0.02131 -0.03842 -0.13947 149 2S 0.73519 0.08744 0.55933 -0.08305 -0.05594 136 137 138 139 140 V V V V V Eigenvalues -- 2.91513 2.97503 3.01723 3.08006 3.11641 1 1 C 1S -0.07567 0.07370 -0.01807 -0.04168 -0.01494 2 2S -0.19577 0.31443 -0.12818 -0.00483 0.05996 3 2PX 0.21654 0.16417 -0.18870 0.16302 0.02887 4 2PY 0.06279 0.06755 0.01914 0.03180 0.12869 5 2PZ -0.26200 0.06571 0.01650 -0.17928 -0.17815 6 3S 2.92952 -3.02619 0.31610 1.30477 0.28117 7 3PX 0.19143 0.60028 -0.48058 0.17778 0.01473 8 3PY -0.95814 1.19196 -0.15284 -0.39580 0.29736 9 3PZ -0.93886 0.59343 -0.17704 -0.57143 -0.41444 10 4XX -0.05023 -0.05053 0.28426 0.18063 0.08169 11 4YY -0.14782 -0.10055 -0.18098 -0.26693 -0.35809 12 4ZZ 0.15581 0.17503 -0.10932 0.02509 0.23694 13 4XY 0.08251 -0.49644 0.23774 -0.02370 0.24577 14 4XZ -0.46364 0.06835 0.14517 -0.16684 -0.24550 15 4YZ 0.09923 -0.16932 0.01315 0.13525 -0.08486 16 2 C 1S 0.04130 -0.09607 -0.05084 -0.04483 -0.01188 17 2S 0.02598 -0.18157 0.22881 0.06864 0.04549 18 2PX 0.01013 -0.07437 0.02709 -0.01366 0.02735 19 2PY 0.00358 0.30442 -0.34023 -0.09529 -0.07790 20 2PZ 0.01357 -0.05523 0.02339 0.00131 0.00501 21 3S -1.75376 3.12649 1.21855 1.14297 0.35397 22 3PX -0.99207 1.20054 -0.24816 -0.16126 -0.35372 23 3PY 0.10355 0.56202 -0.97254 -0.51390 -0.06354 24 3PZ -0.04623 0.14150 0.02355 0.09151 -0.02908 25 4XX -0.11237 0.75541 -0.07933 0.18482 0.08416 26 4YY 0.10046 -0.79293 0.20204 -0.16070 0.00139 27 4ZZ 0.15445 -0.30340 -0.27770 -0.18519 -0.08818 28 4XY 0.16330 0.19822 -0.89543 -0.41095 -0.24743 29 4XZ -0.09007 0.41492 0.17814 0.21211 0.04086 30 4YZ 0.07194 0.04079 -0.30174 -0.11694 -0.07652 31 3 C 1S -0.01626 0.02592 0.03254 0.03274 0.00683 32 2S 0.07452 0.15051 -0.19718 0.25411 -0.10232 33 2PX 0.02396 -0.22694 0.25902 0.07479 0.02615 34 2PY 0.08837 0.15948 -0.37249 -0.11552 -0.10303 35 2PZ -0.00596 -0.06678 0.10966 0.00654 0.02676 36 3S 1.18848 -1.50540 -1.09839 -1.32015 -0.02321 37 3PX 0.27196 -0.69511 0.53741 -0.02241 0.20151 38 3PY 0.56658 -0.72853 -0.70881 -0.73915 0.02052 39 3PZ -0.05508 -0.11354 0.21149 0.00420 -0.00033 40 4XX -0.04334 0.09814 0.45572 0.14916 0.11249 41 4YY 0.12048 -0.06667 -0.67586 -0.41238 -0.20204 42 4ZZ -0.13046 0.13370 0.24601 0.17002 0.09981 43 4XY 0.07057 -0.60290 0.29135 -0.12098 0.01104 44 4XZ -0.01142 0.04364 0.04734 -0.00151 0.03386 45 4YZ -0.00153 -0.18222 0.15744 0.00363 0.04583 46 4 C 1S 0.00753 -0.03712 -0.02436 0.01269 0.02886 47 2S 0.31292 -0.14491 0.01433 0.28860 -0.16117 48 2PX 0.03846 -0.11986 0.09245 -0.09557 -0.14019 49 2PY -0.06157 -0.01381 0.09848 -0.04543 0.05292 50 2PZ 0.01201 -0.03753 -0.05666 0.03379 0.13178 51 3S -2.54979 2.15249 0.32613 -1.33233 0.00607 52 3PX 0.26903 -0.70453 0.24486 -0.50497 -0.19183 53 3PY -0.50538 0.15761 0.39282 -0.33897 0.23365 54 3PZ 0.85217 -0.50746 -0.19629 0.72493 0.24088 55 4XX -0.04340 0.29359 -0.20890 0.15132 0.03902 56 4YY 0.02789 -0.34857 -0.04295 -0.08951 0.31529 57 4ZZ -0.14281 0.03939 0.15121 -0.16516 -0.17824 58 4XY -0.06793 0.02569 -0.24749 -0.17818 -0.30530 59 4XZ -0.23950 0.11294 -0.12765 0.02666 0.36333 60 4YZ 0.19312 -0.05751 -0.21443 0.19866 0.04925 61 5 C 1S -0.06575 -0.00877 -0.00486 -0.04436 0.00389 62 2S -0.89868 -0.53040 -0.58473 1.04071 -0.29253 63 2PX -0.50553 -0.27773 -0.43408 0.55958 0.12445 64 2PY 0.15817 0.13784 0.29661 -0.24985 -0.35148 65 2PZ 0.44020 0.21745 0.23466 -0.41556 0.13045 66 3S -0.37678 -0.94173 -0.78662 2.26567 -0.43208 67 3PX -1.26632 -0.02448 -0.23559 -0.36542 0.14735 68 3PY -0.03658 0.07499 0.24645 -0.40050 -0.38893 69 3PZ 1.37762 0.00123 -0.02484 0.66993 0.10742 70 4XX 0.12806 -0.01206 -0.22519 0.22113 -0.01655 71 4YY -0.14190 0.03737 0.38504 -0.28155 -0.67049 72 4ZZ -0.20553 0.03077 -0.05980 -0.33947 0.66770 73 4XY -0.08474 0.12959 0.01543 -0.62171 0.74515 74 4XZ 0.05383 0.16137 0.44220 -0.56363 -0.48093 75 4YZ 0.24490 -0.00014 -0.08005 0.42733 -0.09956 76 6 O 1S 0.01097 -0.01412 0.01006 -0.00308 -0.02479 77 2S 0.41137 -0.19914 0.02857 0.48227 -0.06216 78 2PX -0.06800 0.00498 -0.02024 -0.07033 0.04307 79 2PY 0.00452 -0.00091 0.01962 0.01006 -0.09791 80 2PZ 0.06803 -0.01895 -0.01713 0.05033 0.02687 81 3S -1.38830 0.85020 -0.20458 -1.29798 0.50730 82 3PX 0.94643 -0.14436 -0.08144 0.43024 0.64165 83 3PY 0.11122 -0.22065 0.17916 0.42269 -0.72843 84 3PZ -1.02800 0.22902 0.06219 -0.69955 -0.17753 85 4XX 0.13622 -0.06465 0.00426 0.14574 -0.21973 86 4YY 0.19053 0.00371 -0.07344 -0.16756 0.65230 87 4ZZ -0.38285 0.01098 0.10137 -0.21962 -0.42882 88 4XY -0.40309 -0.04320 0.16408 -0.15981 -0.40322 89 4XZ 0.34261 -0.05915 -0.09301 0.06606 0.39650 90 4YZ 0.40041 -0.02355 -0.01514 0.45782 -0.23809 91 7 O 1S 0.00603 -0.01034 -0.00579 0.02533 -0.01203 92 2S -0.93715 -0.25337 -0.22329 0.11964 0.01841 93 2PX 0.04495 -0.06457 -0.14841 0.30321 -0.00180 94 2PY -0.04307 0.03049 0.10732 -0.17450 -0.05990 95 2PZ -0.02468 0.03917 0.09172 -0.20686 0.05285 96 3S 2.59680 0.93885 1.08033 -1.30737 0.06597 97 3PX -1.00110 -0.44786 -0.50052 0.76232 -0.01521 98 3PY 0.75318 0.23357 0.31108 -0.17113 -0.13723 99 3PZ 0.50694 0.32902 0.38549 -0.68055 0.15305 100 4XX 0.39617 0.18062 0.21704 -0.41137 -0.05413 101 4YY 0.02477 -0.09831 0.03368 0.29954 -0.37009 102 4ZZ -0.12224 -0.00000 -0.02815 -0.11230 0.32557 103 4XY -0.55225 -0.24517 -0.40802 0.32467 0.36009 104 4XZ -0.43671 -0.31632 -0.33843 0.72302 -0.30254 105 4YZ 0.27827 0.15849 0.27921 -0.30361 -0.08061 106 8 H 1S 0.18612 -0.13910 -0.06653 0.08132 -0.08684 107 2S -0.20563 0.16830 0.06157 -0.09755 0.00695 108 9 H 1S -0.06213 0.19392 0.17998 0.17909 0.08826 109 2S 0.14587 -0.28674 -0.17179 -0.23647 0.01049 110 10 C 1S -0.01412 0.03208 0.04398 0.03300 0.01695 111 2S 0.08474 -0.08270 -0.13039 -0.08314 0.02486 112 2PX 0.06399 -0.24377 -0.13842 -0.14318 -0.05976 113 2PY -0.01433 0.00563 0.05788 0.02673 0.02333 114 2PZ 0.03906 -0.12219 -0.04710 -0.05520 -0.02276 115 3S -0.13603 -0.10496 -0.62344 -0.43439 -0.46600 116 3PX 0.04685 -0.56994 -0.00156 -0.14466 -0.16900 117 3PY 0.04001 -0.10976 0.24353 0.17902 0.02805 118 3PZ -0.13563 -0.07171 -0.06163 -0.12425 -0.12358 119 4XX 0.10108 -0.15309 -0.27508 -0.15809 -0.09180 120 4YY -0.10853 0.15818 0.29735 0.18218 0.09643 121 4ZZ -0.06327 0.11740 0.15138 0.10945 0.02570 122 4XY -0.04267 0.45280 -0.09977 0.09294 0.00433 123 4XZ 0.08229 -0.13756 -0.24440 -0.15957 -0.09021 124 4YZ 0.01111 0.19791 -0.06548 0.04424 0.01919 125 11 N 1S -0.00374 0.01774 0.01078 0.01199 0.00595 126 2S 0.02736 -0.00831 -0.08554 -0.03769 -0.01807 127 2PX 0.00484 -0.03739 0.00563 -0.00293 -0.00144 128 2PY 0.00401 -0.06350 0.02354 -0.01162 0.00353 129 2PZ 0.00412 -0.01707 -0.00955 -0.00612 -0.00275 130 3S -0.00469 -0.28331 0.17618 0.01251 -0.01507 131 3PX -0.00123 -0.07801 0.01002 -0.04628 -0.00821 132 3PY -0.00348 -0.21836 0.14714 0.02899 -0.00064 133 3PZ 0.01362 -0.07956 0.05766 0.00665 0.00637 134 4XX -0.00757 0.13255 -0.09088 -0.00659 -0.01949 135 4YY -0.03723 -0.15573 0.23263 0.06757 0.05008 136 4ZZ 0.01295 0.06197 0.00310 0.03113 0.02071 137 4XY 0.01140 -0.16523 0.02048 -0.03987 -0.00954 138 4XZ -0.00071 0.00718 -0.05448 -0.03275 -0.01978 139 4YZ 0.02795 -0.11706 0.03817 -0.00808 0.00483 140 12 H 1S -0.01881 0.01678 -0.02337 -0.01189 -0.01165 141 2S 0.01498 -0.03271 0.05740 0.03343 0.01229 142 13 H 1S 0.01351 -0.07637 0.02737 -0.01223 0.01096 143 2S 0.00141 -0.03044 -0.02912 -0.03604 -0.02141 144 14 H 1S 0.01725 -0.02217 -0.02541 -0.02147 0.00274 145 2S 0.06533 -0.09471 0.06768 0.04050 0.05669 146 15 H 1S 0.03658 -0.00384 -0.06400 -0.01894 0.00858 147 2S -0.09015 0.04621 0.03167 -0.03875 0.00572 148 16 H 1S -0.07595 0.12391 0.08218 0.00597 0.05411 149 2S 0.25078 -0.27692 0.04283 0.12017 -0.05513 141 142 143 144 145 V V V V V Eigenvalues -- 3.76847 3.98582 4.09264 4.16694 4.25784 1 1 C 1S -0.01590 -0.16215 0.07036 0.03976 -0.06686 2 2S 0.21898 1.29822 -0.29748 0.20409 0.39576 3 2PX -0.01602 -0.17640 0.10435 -0.05058 0.00226 4 2PY 0.00327 -0.01929 -0.05424 -0.02909 0.02369 5 2PZ 0.00723 0.09826 -0.08083 0.08600 0.03375 6 3S -0.28440 -1.00205 0.81937 -1.69899 0.34726 7 3PX 0.06961 -0.53943 0.06941 -0.21609 -0.31997 8 3PY 0.10415 0.27521 -0.24880 0.58354 -0.09449 9 3PZ 0.08447 0.62027 0.00047 0.58545 0.04324 10 4XX -0.07178 -0.68063 0.21899 -0.05494 -0.32748 11 4YY -0.10114 -0.70996 0.21960 0.00617 -0.20532 12 4ZZ -0.10220 -0.68602 0.30727 0.06292 -0.28006 13 4XY -0.01910 0.06282 0.01536 -0.05337 -0.06537 14 4XZ 0.01118 0.05410 -0.04941 -0.00069 0.00925 15 4YZ -0.01242 -0.07358 0.03104 -0.03180 -0.06116 16 2 C 1S -0.01952 -0.15779 0.11548 0.20113 0.14981 17 2S 0.06604 1.23748 -0.73232 -1.35686 -0.69138 18 2PX -0.05215 0.09913 -0.03358 0.08333 0.18359 19 2PY -0.01343 0.11648 0.05568 0.08518 -0.14978 20 2PZ -0.00957 0.00690 -0.02648 -0.00294 0.06675 21 3S 0.50047 -0.09106 -0.61513 0.52364 -1.16612 22 3PX 0.21456 -0.52977 -0.12352 -0.05593 -1.12311 23 3PY -0.10705 0.18785 0.04907 0.10049 0.50808 24 3PZ 0.01000 -0.25401 0.02927 -0.17839 -0.36106 25 4XX 0.03490 -0.65907 0.44437 0.82951 0.46676 26 4YY -0.05689 -0.69384 0.36820 0.75511 0.69021 27 4ZZ -0.04760 -0.63632 0.44276 0.78031 0.53604 28 4XY -0.07994 0.14779 -0.00415 0.07293 0.00079 29 4XZ 0.02514 -0.02523 -0.00867 -0.03002 -0.02222 30 4YZ -0.04757 0.02487 -0.00832 0.00385 -0.01824 31 3 C 1S -0.01473 -0.02492 0.15985 0.21156 -0.23948 32 2S 0.11589 -0.08363 -1.14183 -1.43657 1.31966 33 2PX -0.02210 -0.09169 0.03981 0.04808 0.03730 34 2PY -0.03313 0.12592 0.00670 -0.01068 -0.13569 35 2PZ -0.00543 -0.02000 0.01696 -0.01482 0.04572 36 3S -0.14818 0.72170 0.50077 -0.67077 1.65452 37 3PX 0.23509 0.27356 0.31481 -0.02945 -0.04224 38 3PY -0.07001 0.42909 0.48905 -0.13894 0.64132 39 3PZ 0.08320 0.02204 -0.07536 0.03168 -0.01561 40 4XX 0.00376 -0.01457 0.65842 0.81601 -0.88610 41 4YY -0.15163 0.12224 0.66975 0.87299 -1.01292 42 4ZZ -0.03921 -0.07891 0.60531 0.82269 -0.89770 43 4XY 0.02381 0.00349 0.01808 0.06510 0.10634 44 4XZ 0.00981 0.01617 -0.01749 -0.02760 0.02974 45 4YZ 0.01023 -0.05486 0.00134 -0.01190 0.04513 46 4 C 1S -0.01473 -0.03936 0.18140 0.04550 -0.22389 47 2S 0.16093 0.11263 -0.44459 -0.15499 0.90046 48 2PX 0.00340 0.02647 -0.08249 0.04361 -0.00640 49 2PY 0.01356 0.05077 0.00867 0.07905 -0.03495 50 2PZ -0.00703 -0.01433 0.04837 -0.06688 0.05784 51 3S -0.06963 0.65392 -2.70024 0.97242 0.99517 52 3PX 0.08606 0.10535 0.60553 -0.35714 0.13569 53 3PY 0.09096 0.49772 -0.75449 0.56511 0.06663 54 3PZ -0.00063 -0.39664 1.11796 -0.29303 -0.39310 55 4XX -0.08043 -0.10941 0.45481 0.07153 -0.64720 56 4YY -0.06668 -0.04391 0.49225 0.17080 -0.78256 57 4ZZ -0.06102 -0.14200 0.48384 0.18841 -0.78371 58 4XY -0.02954 -0.06742 -0.10888 -0.02027 -0.00405 59 4XZ -0.00966 -0.00194 0.04940 0.00824 -0.01908 60 4YZ -0.01169 -0.02096 0.15177 -0.08129 0.01974 61 5 C 1S -0.01381 0.02760 0.21890 -0.02865 -0.06461 62 2S 0.10553 -0.39930 -1.93112 0.38148 0.13878 63 2PX -0.00982 0.00330 0.06832 0.05188 -0.05594 64 2PY -0.00519 -0.06440 0.05578 -0.07664 -0.00027 65 2PZ 0.01307 0.02688 -0.11256 0.01626 0.05491 66 3S -0.05598 -2.82300 -0.26119 0.27931 -1.64204 67 3PX 0.01684 0.13165 -2.03410 1.44939 -0.73146 68 3PY -0.02570 -0.55554 0.86355 -1.24794 0.71672 69 3PZ -0.02659 0.35841 1.31584 -0.69774 0.41995 70 4XX -0.06082 0.17130 1.24413 -0.23863 -0.20090 71 4YY -0.06536 0.29265 1.13712 -0.14549 -0.20872 72 4ZZ -0.05089 0.16745 0.97987 -0.21828 -0.09451 73 4XY 0.01510 -0.00439 -0.30402 0.07474 0.05633 74 4XZ 0.00108 0.11290 -0.25600 0.13226 -0.01898 75 4YZ -0.00148 -0.03064 0.12090 -0.05113 -0.03497 76 6 O 1S -0.00022 -0.45480 0.06755 -0.29746 -0.00402 77 2S -0.03046 -0.53823 0.27679 -0.51019 -0.02603 78 2PX 0.00112 -0.01172 -0.04040 0.02725 0.01900 79 2PY -0.00869 0.17708 0.03156 0.12799 -0.01863 80 2PZ 0.00196 -0.12654 0.02347 -0.10537 0.00161 81 3S 0.10793 5.67560 -1.54531 4.27128 -0.01892 82 3PX -0.02604 -0.02015 0.03905 -0.18248 -0.00505 83 3PY -0.02667 -0.95497 0.55679 -0.84608 0.00303 84 3PZ 0.04278 0.74436 -0.46757 0.73650 -0.01911 85 4XX 0.00970 -1.49566 0.25426 -0.98873 0.00923 86 4YY 0.01137 -1.46624 -0.02645 -0.87840 0.00967 87 4ZZ 0.00954 -1.40376 0.15493 -0.95183 0.00466 88 4XY -0.00739 -0.04082 0.12131 -0.02699 -0.02107 89 4XZ -0.02097 -0.18915 0.02126 -0.08729 -0.02875 90 4YZ -0.01313 -0.11137 0.18058 -0.16145 0.01871 91 7 O 1S -0.00248 -0.17468 -0.34878 0.26859 -0.21097 92 2S 0.00208 -0.15820 -0.53479 0.42674 -0.33983 93 2PX -0.00601 0.04351 0.30312 -0.16652 0.05949 94 2PY 0.00069 -0.02854 -0.16138 0.06707 -0.01987 95 2PZ 0.00416 -0.01547 -0.22862 0.12007 -0.03571 96 3S 0.02545 2.30985 4.74783 -3.86012 3.26004 97 3PX -0.01231 -0.49574 -0.57170 0.65027 -0.68801 98 3PY 0.01324 0.39942 0.37566 -0.18953 0.24821 99 3PZ 0.01356 0.19782 0.43313 -0.54258 0.50801 100 4XX -0.00422 -0.47947 -1.22242 0.85736 -0.58753 101 4YY -0.00768 -0.57071 -1.13131 0.91723 -0.73944 102 4ZZ -0.00451 -0.60498 -1.20701 0.85810 -0.64118 103 4XY -0.00446 -0.08405 -0.00367 0.02230 -0.04388 104 4XZ -0.00949 -0.02877 0.06146 0.09088 -0.13302 105 4YZ 0.00374 0.09538 -0.00696 -0.00557 0.05753 106 8 H 1S 0.01329 0.01430 -0.11693 -0.02593 0.08598 107 2S -0.01503 0.09684 -0.21269 0.14865 -0.09873 108 9 H 1S 0.06532 -0.01421 -0.07442 -0.13112 0.12268 109 2S -0.01164 0.14521 0.26698 0.12771 -0.05790 110 10 C 1S -0.08713 -0.05407 0.06568 0.21099 0.32409 111 2S 0.65866 0.28301 -0.39685 -1.09571 -1.70549 112 2PX -0.06445 0.05861 -0.03845 -0.08015 -0.04785 113 2PY -0.06587 -0.01324 0.00761 0.00013 -0.03870 114 2PZ -0.02764 0.02007 -0.01490 -0.03255 -0.00550 115 3S -0.73968 0.03177 -0.34244 -1.50815 -2.31886 116 3PX 0.23470 -0.17686 0.07195 -0.06936 -0.20751 117 3PY 0.36988 0.03067 0.00008 0.08846 0.02641 118 3PZ 0.19391 -0.06043 0.00735 0.01353 -0.19379 119 4XX -0.34208 -0.09613 0.21639 0.69696 1.16726 120 4YY -0.20841 -0.22514 0.27430 0.80337 1.25364 121 4ZZ -0.37833 -0.19945 0.24337 0.77582 1.21174 122 4XY 0.14097 -0.02931 0.03963 0.08621 0.06897 123 4XZ 0.02562 0.05311 -0.02081 -0.03618 -0.01376 124 4YZ 0.06788 -0.01522 0.01688 0.03024 0.03207 125 11 N 1S -0.47901 0.02580 -0.04340 -0.06230 -0.04110 126 2S 0.97674 -0.01860 0.05793 0.07480 0.09080 127 2PX -0.04520 0.01688 -0.02699 -0.03688 -0.02995 128 2PY -0.09332 0.01958 -0.02194 -0.05478 -0.06916 129 2PZ 0.04467 0.00277 -0.00937 -0.01749 -0.01617 130 3S 3.73482 -0.29426 0.42474 0.78603 0.59956 131 3PX 0.21531 -0.04538 0.07022 0.10503 -0.00320 132 3PY 0.40348 -0.05974 0.04195 0.12807 0.08875 133 3PZ -0.17165 0.00085 0.00592 0.01994 0.01001 134 4XX -1.52400 0.07580 -0.13814 -0.19992 -0.16068 135 4YY -1.51483 0.08525 -0.16112 -0.26912 -0.24812 136 4ZZ -1.54874 0.08937 -0.14026 -0.19098 -0.11851 137 4XY 0.02430 0.02051 -0.02436 -0.06486 -0.11823 138 4XZ -0.00207 0.00036 -0.00130 -0.01704 -0.04263 139 4YZ 0.04146 0.00202 -0.00621 -0.02980 -0.05350 140 12 H 1S 0.07692 0.00776 -0.00249 -0.01770 -0.00891 141 2S -0.58031 0.02149 -0.05649 -0.04037 -0.01358 142 13 H 1S 0.11760 0.00480 0.00852 -0.00546 -0.01819 143 2S -0.55228 0.01481 -0.02592 -0.06783 -0.08671 144 14 H 1S 0.09430 0.03333 -0.01435 -0.02881 -0.04037 145 2S -0.04937 -0.11446 0.09228 0.24740 0.43615 146 15 H 1S 0.09780 0.02935 -0.01969 -0.03151 -0.05412 147 2S -0.01769 -0.08918 0.08734 0.27652 0.34991 148 16 H 1S 0.03105 0.17381 -0.08773 0.02639 0.04311 149 2S -0.04502 -0.25522 0.02166 -0.15304 -0.05067 146 147 148 149 V V V V Eigenvalues -- 4.36939 4.51565 4.54125 4.75360 1 1 C 1S 0.27056 -0.29944 0.15790 0.32244 2 2S -1.16597 0.76091 -0.61893 -1.15803 3 2PX -0.04552 0.00355 -0.03072 0.00228 4 2PY -0.08718 0.07305 -0.05863 -0.12616 5 2PZ -0.04170 -0.00743 -0.04145 -0.07035 6 3S -2.00757 4.27994 -1.33759 -4.78584 7 3PX 0.16630 0.26883 -0.18370 0.17687 8 3PY 0.54838 -1.49922 0.60144 1.44491 9 3PZ 0.57527 -1.03536 0.27307 0.50905 10 4XX 0.99671 -0.82803 0.50222 1.18048 11 4YY 0.86657 -0.89880 0.56408 1.21916 12 4ZZ 0.99996 -0.98003 0.60032 1.09052 13 4XY 0.06698 0.12100 0.15906 0.01277 14 4XZ -0.02078 -0.03444 0.02823 0.01322 15 4YZ 0.03335 0.07913 -0.05755 0.00410 16 2 C 1S -0.07541 -0.24252 -0.11774 -0.23135 17 2S 0.47147 1.47570 0.72974 1.10276 18 2PX 0.07269 -0.03027 -0.01254 -0.09119 19 2PY -0.11915 0.07397 0.07354 0.05031 20 2PZ 0.03627 0.02223 -0.02179 -0.00223 21 3S 0.45375 0.43566 1.79142 3.59361 22 3PX -0.09287 -1.14766 0.43161 1.14263 23 3PY 0.64478 -0.35947 -0.39774 0.10685 24 3PZ -0.27673 -0.12662 0.11812 0.03324 25 4XX -0.34357 -1.16741 -0.61607 -1.09364 26 4YY -0.21247 -1.06038 -0.58129 -0.91312 27 4ZZ -0.30090 -0.92628 -0.43841 -0.84166 28 4XY -0.09802 0.17944 0.06404 0.10637 29 4XZ -0.05175 -0.08582 -0.07972 -0.14279 30 4YZ -0.06693 0.13243 0.02072 0.01288 31 3 C 1S -0.28123 0.07483 0.16540 0.10704 32 2S 1.42223 -0.23989 -0.59244 -0.63481 33 2PX -0.07595 -0.07351 0.02057 -0.02056 34 2PY -0.08006 0.17837 0.17582 0.15367 35 2PZ -0.01197 -0.03345 -0.01661 -0.01115 36 3S 2.30309 -0.24600 -1.77232 -2.46877 37 3PX 0.36772 0.34397 -0.12002 -0.44870 38 3PY 0.76400 -0.03198 -0.72650 -0.77843 39 3PZ 0.00784 0.05346 0.04576 0.07337 40 4XX -1.12857 0.21887 0.50753 0.48947 41 4YY -1.02534 0.41754 0.72907 0.66259 42 4ZZ -1.04759 0.24448 0.54423 0.38979 43 4XY -0.02137 -0.12873 -0.03715 0.04510 44 4XZ -0.06741 -0.00773 -0.00449 0.05656 45 4YZ -0.03990 -0.02682 0.01244 -0.00271 46 4 C 1S 0.28187 0.14898 0.10289 -0.34238 47 2S -1.40408 -0.59367 -0.66868 1.38535 48 2PX -0.05197 0.02623 -0.00145 0.05757 49 2PY 0.04853 -0.04188 0.02925 -0.03691 50 2PZ -0.09600 -0.00900 -0.05970 0.11455 51 3S -1.14378 -2.25694 -0.82005 4.89830 52 3PX 0.30184 0.33563 -0.41090 -0.79184 53 3PY 0.31304 -0.49379 -0.23484 0.82783 54 3PZ -0.00543 0.43685 0.50110 -1.02900 55 4XX 1.14175 0.45117 0.40472 -1.29308 56 4YY 0.98153 0.61864 0.36753 -1.26095 57 4ZZ 1.04796 0.46567 0.57814 -1.25843 58 4XY 0.12044 -0.01484 0.00821 0.02050 59 4XZ 0.06931 0.01830 -0.17651 0.03438 60 4YZ 0.02491 -0.01324 -0.03960 0.02011 61 5 C 1S 0.10512 0.11289 -0.41316 0.13289 62 2S -0.27455 -0.22210 1.54211 -0.64900 63 2PX -0.00170 0.02434 -0.09720 0.05388 64 2PY -0.04242 0.03594 0.02081 -0.00231 65 2PZ -0.00773 -0.06148 0.11141 -0.05495 66 3S -0.37640 1.55418 -0.04072 -0.72340 67 3PX 0.92992 0.64451 -2.38949 0.83652 68 3PY -0.71560 -0.29012 0.72417 0.05156 69 3PZ -0.36665 -0.58953 1.93890 -0.80789 70 4XX 0.35700 0.32227 -1.52303 0.62262 71 4YY 0.39244 0.32456 -1.46959 0.44722 72 4ZZ 0.21440 0.29272 -1.48620 0.62726 73 4XY -0.06180 -0.04127 0.16434 -0.07871 74 4XZ 0.08377 -0.01334 0.22151 -0.20484 75 4YZ 0.07141 0.00137 0.00410 0.02301 76 6 O 1S -0.17575 0.21774 0.00385 -0.03023 77 2S -0.28197 0.41402 -0.04127 0.01077 78 2PX 0.00873 -0.07007 0.00968 0.01202 79 2PY 0.09507 -0.07077 -0.07126 0.01328 80 2PZ -0.06162 0.06640 0.04145 -0.02366 81 3S 2.77966 -3.31036 -0.18216 0.91142 82 3PX -0.12257 0.30557 0.27894 -0.29094 83 3PY -0.52305 0.56508 -0.11675 -0.00057 84 3PZ 0.32943 -0.43642 -0.22254 0.18684 85 4XX -0.60098 0.65564 0.05243 -0.07574 86 4YY -0.53942 0.62589 0.25380 -0.15881 87 4ZZ -0.65877 0.80575 -0.08960 -0.18146 88 4XY 0.02649 0.05732 -0.22208 0.03632 89 4XZ 0.04937 0.01266 0.04606 0.08995 90 4YZ -0.04389 0.04090 -0.05668 0.07438 91 7 O 1S 0.09864 0.15081 -0.29963 0.07329 92 2S 0.17359 0.30065 -0.56386 0.12085 93 2PX -0.00093 -0.01146 -0.08494 0.06843 94 2PY 0.01659 0.00816 0.01978 -0.02773 95 2PZ 0.00387 0.00358 0.06099 -0.04718 96 3S -1.66532 -2.64463 5.41127 -1.39223 97 3PX 0.28091 0.58123 -1.17595 0.33074 98 3PY -0.10018 -0.31439 0.78473 -0.31868 99 3PZ -0.30195 -0.37260 0.76007 -0.16247 100 4XX 0.28804 0.38805 -0.72869 0.14474 101 4YY 0.34978 0.50486 -0.92852 0.18684 102 4ZZ 0.25969 0.46099 -0.92291 0.24971 103 4XY 0.00477 0.06140 -0.26090 0.14338 104 4XZ 0.08568 0.09333 -0.27046 0.09404 105 4YZ -0.02239 -0.06695 0.15044 -0.06494 106 8 H 1S -0.09208 0.01720 -0.05877 0.02841 107 2S 0.23079 0.04031 0.01690 -0.08274 108 9 H 1S 0.11547 -0.01543 -0.10854 -0.07572 109 2S -0.03198 0.08104 -0.01525 0.01930 110 10 C 1S 0.10331 0.26368 0.09591 0.10266 111 2S -0.50547 -1.38812 -0.51695 -0.47520 112 2PX 0.01121 0.10952 0.04902 0.09870 113 2PY -0.03629 -0.07710 -0.03459 -0.05516 114 2PZ -0.01164 0.04535 0.02502 0.02171 115 3S -1.06673 -2.20048 -0.63441 -0.96070 116 3PX -0.19729 -0.18934 0.01938 -0.19071 117 3PY 0.04093 0.25046 0.06803 0.02766 118 3PZ 0.07362 -0.21174 -0.01264 0.15084 119 4XX 0.38676 1.20893 0.45529 0.49766 120 4YY 0.40575 1.00066 0.37791 0.39478 121 4ZZ 0.38142 0.98661 0.35608 0.37049 122 4XY -0.02675 0.01006 -0.00584 -0.07204 123 4XZ 0.01499 0.11567 0.06682 0.10158 124 4YZ -0.01782 0.02287 -0.01452 -0.03776 125 11 N 1S -0.04089 -0.04102 -0.02062 -0.02973 126 2S 0.04189 0.10492 0.04117 0.02190 127 2PX -0.01263 -0.02218 -0.00805 -0.01120 128 2PY -0.01609 -0.05650 -0.02298 -0.01821 129 2PZ -0.00273 -0.00844 -0.00696 -0.00112 130 3S 0.52819 0.63096 0.29779 0.45623 131 3PX 0.08809 0.00194 0.00362 0.10639 132 3PY 0.06433 0.10586 0.06111 0.08022 133 3PZ -0.01311 0.00215 0.01295 -0.01859 134 4XX -0.13446 -0.17325 -0.08044 -0.09657 135 4YY -0.15172 -0.24449 -0.10257 -0.12448 136 4ZZ -0.12120 -0.10159 -0.05789 -0.07714 137 4XY -0.01671 -0.08956 -0.03102 -0.00628 138 4XZ -0.01333 -0.05978 -0.01774 -0.02082 139 4YZ -0.01660 -0.03786 -0.01466 -0.01393 140 12 H 1S 0.00022 -0.02301 0.00194 -0.01697 141 2S -0.07686 -0.00897 -0.01623 -0.04472 142 13 H 1S 0.00253 -0.00587 -0.00646 0.00370 143 2S -0.04437 -0.08390 -0.02809 -0.02631 144 14 H 1S -0.00157 -0.00113 0.02494 0.02410 145 2S 0.05266 0.33445 0.08696 0.01728 146 15 H 1S -0.00252 0.00816 -0.01557 0.03001 147 2S 0.19748 0.17767 0.11606 0.20665 148 16 H 1S -0.10597 0.05151 -0.06064 -0.02404 149 2S 0.01560 0.15751 -0.06211 0.07759 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05320 2 2S -0.05945 0.33148 3 2PX 0.00849 -0.01439 0.39344 4 2PY 0.00066 -0.00846 -0.01285 0.43386 5 2PZ -0.01579 0.02816 0.04936 0.03399 0.33949 6 3S -0.21760 0.32068 -0.06176 -0.02959 0.03608 7 3PX 0.01098 -0.01657 0.16942 -0.02099 0.03607 8 3PY 0.02857 -0.02175 -0.00597 0.16263 0.00708 9 3PZ 0.00043 0.01895 0.03505 0.00455 0.13434 10 4XX -0.01443 -0.00657 -0.00866 -0.00592 -0.01020 11 4YY -0.01743 -0.00016 0.00543 -0.00179 0.01545 12 4ZZ -0.01423 -0.00625 0.00889 0.01025 -0.01018 13 4XY -0.00048 0.00082 -0.01353 0.00744 -0.00796 14 4XZ 0.00022 -0.00020 -0.01045 -0.00729 0.01344 15 4YZ -0.00373 0.00760 -0.00622 0.01419 0.00713 16 2 C 1S 0.01005 -0.01930 0.06315 0.01557 0.02112 17 2S -0.02219 0.03620 -0.13014 -0.03251 -0.04706 18 2PX -0.05058 0.10124 -0.21163 -0.08095 -0.08470 19 2PY -0.04909 0.10547 -0.19253 -0.08638 -0.05722 20 2PZ -0.00295 0.00763 -0.07957 -0.00153 0.02503 21 3S 0.03397 -0.01663 -0.11981 0.01010 -0.05548 22 3PX 0.01859 -0.00199 -0.03528 -0.02734 -0.02094 23 3PY -0.00886 0.02675 -0.08418 -0.03545 -0.02286 24 3PZ 0.00959 -0.01452 -0.02477 0.00394 0.00879 25 4XX -0.00437 0.00850 0.00230 -0.01258 -0.00191 26 4YY -0.00005 -0.00108 -0.00031 0.00998 -0.00069 27 4ZZ 0.00057 -0.00227 0.00538 0.00199 0.00380 28 4XY -0.00496 0.01049 -0.01306 -0.00160 -0.00441 29 4XZ -0.00163 0.00293 -0.00032 -0.00446 0.00663 30 4YZ -0.00227 0.00403 -0.00360 -0.00011 0.00219 31 3 C 1S -0.00575 0.01470 -0.00791 -0.01596 -0.00157 32 2S 0.01381 -0.03337 0.02315 0.03668 0.00257 33 2PX -0.00036 0.00031 -0.00740 0.00427 -0.01024 34 2PY 0.01565 -0.03946 0.01904 0.02525 0.00566 35 2PZ 0.00722 -0.01196 -0.01009 -0.00497 0.00719 36 3S 0.00657 -0.04087 0.00704 0.10043 0.00568 37 3PX -0.00408 0.00087 -0.02094 0.01809 -0.00844 38 3PY 0.00032 -0.01454 -0.01097 0.01449 0.00218 39 3PZ 0.00629 -0.01103 -0.01268 0.00205 -0.00872 40 4XX 0.00183 -0.00385 0.00581 0.00567 0.00149 41 4YY -0.00366 0.00841 -0.00950 -0.01370 -0.00152 42 4ZZ -0.00012 0.00030 0.00169 0.00121 -0.00017 43 4XY -0.00251 0.00563 0.00149 -0.01220 0.00156 44 4XZ 0.00005 -0.00025 0.00322 -0.00036 0.00121 45 4YZ -0.00024 0.00082 0.00020 -0.00290 0.00400 46 4 C 1S 0.00672 -0.01372 -0.03252 0.04357 -0.02137 47 2S -0.01282 0.01827 0.06806 -0.08944 0.04497 48 2PX 0.01893 -0.04126 -0.09249 0.09874 -0.05030 49 2PY -0.05957 0.12682 0.14867 -0.26924 0.11118 50 2PZ -0.00495 0.01405 0.00757 -0.01160 0.00589 51 3S 0.02928 -0.01590 0.09800 -0.08432 0.06664 52 3PX -0.00729 0.00075 -0.06845 0.02804 -0.01874 53 3PY -0.01219 0.03938 0.06998 -0.12409 0.05834 54 3PZ -0.00511 0.00503 0.02166 -0.01981 0.01023 55 4XX 0.00077 -0.00276 -0.00822 0.00168 -0.00124 56 4YY -0.00569 0.01053 0.01026 -0.00636 0.00595 57 4ZZ 0.00191 -0.00508 -0.00535 0.00753 -0.00376 58 4XY 0.00461 -0.00932 0.00241 0.01205 -0.00191 59 4XZ -0.00086 0.00185 0.00086 -0.00268 -0.00474 60 4YZ 0.00129 -0.00244 -0.00084 0.00574 0.00617 61 5 C 1S -0.00439 0.00828 0.01204 -0.00960 -0.00378 62 2S 0.00875 -0.02009 -0.02886 0.02151 0.00819 63 2PX -0.00756 0.02351 0.00725 -0.02211 -0.01303 64 2PY 0.00289 -0.00506 -0.01088 -0.01064 0.01433 65 2PZ 0.00473 -0.01666 -0.01639 0.00190 -0.01502 66 3S 0.02643 -0.05476 -0.08321 0.08344 0.03816 67 3PX -0.00666 0.01021 -0.01497 -0.02110 0.00487 68 3PY 0.00133 0.00377 -0.00192 -0.00986 -0.00559 69 3PZ 0.00841 -0.01563 -0.00618 0.01143 -0.02578 70 4XX -0.00197 0.00401 0.00842 -0.00323 -0.00631 71 4YY 0.00136 -0.00313 -0.00411 0.00259 0.00284 72 4ZZ -0.00098 0.00180 0.00202 -0.00428 0.00264 73 4XY 0.00150 -0.00347 -0.00766 0.00457 0.00320 74 4XZ 0.00186 -0.00483 -0.00971 0.00625 0.00377 75 4YZ -0.00288 0.00700 0.01201 -0.00590 -0.00622 76 6 O 1S 0.00108 -0.00143 -0.01211 -0.00366 0.02069 77 2S -0.00171 -0.00165 0.03008 0.01400 -0.05412 78 2PX 0.04011 -0.07501 -0.11478 -0.04294 0.18459 79 2PY 0.00274 0.00113 -0.00153 -0.02484 0.02394 80 2PZ -0.04214 0.09110 0.13809 0.07876 -0.24358 81 3S 0.02944 -0.04073 0.00279 -0.01368 -0.00718 82 3PX 0.01397 -0.03153 -0.07244 -0.02957 0.09405 83 3PY 0.00384 -0.00499 -0.00664 -0.02746 0.02187 84 3PZ -0.01858 0.04525 0.06709 0.05153 -0.15297 85 4XX -0.00111 0.00119 -0.00648 0.00204 -0.00461 86 4YY 0.00056 -0.00327 -0.00138 0.00187 0.00048 87 4ZZ -0.00622 0.00974 0.01328 0.00443 -0.00664 88 4XY -0.00190 0.00389 0.00416 -0.00402 -0.00669 89 4XZ 0.00492 -0.00891 -0.00386 -0.00243 0.00850 90 4YZ 0.00230 -0.00452 -0.00658 0.00533 0.00898 91 7 O 1S 0.00160 -0.00341 -0.00706 0.00389 0.00405 92 2S -0.00438 0.00809 0.01495 -0.00911 -0.00530 93 2PX 0.00843 -0.02708 -0.02343 0.02562 0.01270 94 2PY -0.00369 0.01347 0.01761 0.02749 -0.04790 95 2PZ -0.00179 0.00239 0.01078 -0.01279 0.02033 96 3S -0.00272 0.00894 0.04318 -0.01981 -0.03569 97 3PX 0.00587 -0.01880 -0.01933 0.02349 0.01724 98 3PY -0.00224 0.00712 0.01653 0.02288 -0.03832 99 3PZ -0.00174 0.00282 0.01355 -0.01103 0.01460 100 4XX -0.00023 0.00029 -0.00126 0.00047 0.00134 101 4YY -0.00016 -0.00013 -0.00094 0.00140 0.00038 102 4ZZ 0.00011 -0.00092 -0.00182 0.00003 0.00290 103 4XY 0.00019 -0.00062 -0.00001 -0.00132 0.00156 104 4XZ -0.00014 0.00022 0.00129 -0.00003 -0.00087 105 4YZ -0.00017 0.00033 0.00022 0.00074 -0.00118 106 8 H 1S 0.00455 -0.01209 -0.02626 0.02319 -0.02888 107 2S 0.00324 -0.00664 -0.04175 0.03484 -0.04955 108 9 H 1S -0.01211 0.02694 -0.01623 -0.03666 -0.00054 109 2S -0.01961 0.04089 -0.04352 -0.07358 -0.00337 110 10 C 1S -0.00323 0.00617 -0.01859 0.00180 -0.00607 111 2S 0.00643 -0.01217 0.03921 -0.00324 0.01406 112 2PX 0.01196 -0.02768 0.06900 -0.00039 0.02601 113 2PY 0.00139 -0.00550 -0.00901 0.00167 -0.00514 114 2PZ 0.00307 -0.00544 0.02627 -0.00550 0.00005 115 3S 0.01666 -0.02861 0.10031 -0.02995 0.03103 116 3PX 0.00594 -0.01364 0.04155 -0.00393 0.01729 117 3PY -0.00430 0.00483 -0.02247 0.00779 -0.01101 118 3PZ 0.00583 -0.00606 0.01630 -0.00253 -0.00116 119 4XX -0.00099 0.00150 -0.00368 -0.00090 -0.00207 120 4YY 0.00010 -0.00013 -0.00008 0.00120 0.00052 121 4ZZ 0.00035 -0.00062 0.00034 0.00063 0.00088 122 4XY -0.00170 0.00328 -0.00763 -0.00207 -0.00199 123 4XZ 0.00022 -0.00019 -0.00226 0.00041 0.00049 124 4YZ -0.00113 0.00238 -0.00306 -0.00171 -0.00154 125 11 N 1S 0.00176 -0.00418 0.01132 0.00149 0.00365 126 2S -0.00469 0.00986 -0.02448 -0.00506 -0.00797 127 2PX -0.00671 0.01588 -0.03365 -0.00708 -0.00898 128 2PY -0.00399 0.01293 -0.02125 -0.00384 -0.00353 129 2PZ -0.00552 0.00917 -0.02349 -0.00399 -0.00793 130 3S -0.00765 0.01829 -0.07129 0.00180 -0.02416 131 3PX -0.00221 0.00851 -0.02251 -0.00021 -0.00556 132 3PY -0.00333 0.01022 -0.02106 0.00007 -0.00526 133 3PZ -0.00490 0.00757 -0.02132 -0.00173 -0.00720 134 4XX 0.00041 -0.00116 0.00416 0.00020 0.00141 135 4YY -0.00059 0.00097 -0.00203 -0.00052 -0.00065 136 4ZZ 0.00009 -0.00054 0.00182 -0.00018 0.00038 137 4XY 0.00006 0.00018 -0.00023 0.00006 0.00015 138 4XZ 0.00054 -0.00105 0.00289 0.00054 0.00090 139 4YZ -0.00020 0.00027 -0.00060 -0.00014 -0.00058 140 12 H 1S 0.00020 0.00010 -0.00059 -0.00089 -0.00137 141 2S -0.00088 0.00106 0.00432 -0.00106 0.00022 142 13 H 1S 0.00353 -0.00723 0.01984 0.00309 0.00658 143 2S 0.00520 -0.01042 0.03409 0.00392 0.01252 144 14 H 1S 0.00012 0.00066 0.00828 -0.00348 -0.00467 145 2S -0.00333 0.00540 0.00010 0.00214 -0.00401 146 15 H 1S 0.00424 -0.01089 0.00973 0.00689 0.00806 147 2S 0.00715 -0.01405 0.00259 0.01641 0.00753 148 16 H 1S -0.06299 0.12204 0.01658 0.21860 0.15783 149 2S -0.01989 0.03497 0.01759 0.18287 0.11855 6 7 8 9 10 6 3S 0.39315 7 3PX -0.03734 0.09347 8 3PY -0.06221 -0.00399 0.08853 9 3PZ 0.01040 0.02057 0.00146 0.06254 10 4XX -0.00640 -0.00254 0.00039 -0.00309 0.00217 11 4YY -0.00047 0.00371 -0.00003 0.00478 -0.00083 12 4ZZ -0.00596 0.00118 0.00173 -0.00332 -0.00047 13 4XY -0.00068 -0.00382 0.00430 -0.00324 0.00039 14 4XZ 0.00586 -0.00205 -0.00437 0.00321 -0.00047 15 4YZ 0.01107 -0.00368 0.00175 0.00104 -0.00062 16 2 C 1S 0.00956 0.00978 -0.00171 0.00730 -0.00510 17 2S 0.00526 -0.02747 -0.00487 -0.01745 0.00936 18 2PX 0.15508 -0.08702 -0.04910 -0.05208 0.00022 19 2PY 0.13066 -0.09064 -0.01939 -0.01749 0.00949 20 2PZ -0.02392 -0.06733 0.02452 0.02747 0.00544 21 3S -0.06529 -0.01282 0.02748 -0.01315 0.01325 22 3PX -0.00630 -0.00171 0.00255 -0.00971 0.00102 23 3PY 0.03722 -0.03401 -0.00979 -0.00713 0.00518 24 3PZ -0.04989 -0.02696 0.03083 0.01718 0.00538 25 4XX 0.00766 0.00200 -0.00445 -0.00058 -0.00019 26 4YY -0.00006 -0.00096 0.00337 -0.00073 -0.00005 27 4ZZ -0.00185 0.00078 0.00100 0.00204 -0.00021 28 4XY 0.01437 -0.00755 -0.00160 -0.00124 0.00050 29 4XZ 0.00056 0.00057 -0.00009 0.00359 0.00013 30 4YZ 0.00699 -0.00034 -0.00159 -0.00008 -0.00016 31 3 C 1S 0.02392 -0.00722 -0.00820 0.00072 0.00149 32 2S -0.05996 0.01824 0.02305 -0.00186 -0.00300 33 2PX -0.03240 0.00523 0.02823 -0.01754 -0.00680 34 2PY -0.10068 0.02629 0.02142 -0.00712 -0.00429 35 2PZ -0.05860 -0.03771 0.03106 0.02696 0.00437 36 3S -0.03479 0.00115 0.02354 -0.00385 -0.00349 37 3PX -0.00095 -0.00039 0.00699 -0.00978 -0.00229 38 3PY -0.01431 -0.00601 -0.00297 -0.00493 -0.00179 39 3PZ -0.04094 -0.03065 0.02132 0.01206 0.00371 40 4XX -0.00762 0.00153 0.00427 0.00019 -0.00027 41 4YY 0.01215 -0.00347 -0.00651 0.00005 0.00058 42 4ZZ 0.00176 0.00091 -0.00048 -0.00006 -0.00001 43 4XY 0.00744 0.00063 -0.00458 0.00046 -0.00032 44 4XZ -0.00059 0.00243 -0.00038 0.00053 -0.00017 45 4YZ -0.00052 -0.00126 0.00030 0.00290 0.00015 46 4 C 1S 0.03531 -0.00567 -0.00668 -0.00377 0.00087 47 2S -0.02363 0.01781 -0.00802 0.00631 -0.00292 48 2PX -0.00948 -0.06249 0.02987 -0.02950 0.01081 49 2PY 0.15260 0.06943 -0.12438 0.05980 -0.00158 50 2PZ 0.04578 0.02197 -0.03242 0.01648 0.00013 51 3S -0.10770 0.02993 0.03843 0.01174 -0.00356 52 3PX 0.02634 -0.03783 0.00082 -0.01592 0.00415 53 3PY 0.04476 0.03369 -0.05219 0.02951 -0.00114 54 3PZ 0.02983 0.01807 -0.03046 0.01513 -0.00007 55 4XX -0.00511 -0.00285 0.00236 -0.00049 0.00012 56 4YY 0.01194 0.00522 -0.00404 0.00393 -0.00026 57 4ZZ -0.00343 -0.00345 0.00178 -0.00226 0.00021 58 4XY -0.01159 0.00035 0.00617 -0.00116 0.00015 59 4XZ 0.00347 0.00275 -0.00267 -0.00312 -0.00044 60 4YZ -0.00215 0.00110 0.00232 0.00225 -0.00051 61 5 C 1S 0.02934 0.02264 -0.01663 -0.00543 -0.00231 62 2S -0.05087 -0.04454 0.02912 0.00799 0.00572 63 2PX 0.02689 0.02533 0.00229 -0.00200 -0.00229 64 2PY -0.00707 -0.00341 -0.01659 0.00889 0.00714 65 2PZ -0.02152 -0.02609 0.00711 -0.01597 0.00811 66 3S -0.05737 -0.05719 0.04480 0.00760 0.00418 67 3PX 0.00452 0.00262 -0.00318 0.00307 0.00124 68 3PY 0.00281 -0.00087 0.00357 -0.01134 0.00141 69 3PZ -0.01557 -0.01038 0.00392 -0.00602 0.00429 70 4XX 0.00592 0.00030 -0.00519 -0.00347 -0.00120 71 4YY -0.00466 0.00235 0.00067 0.00400 0.00108 72 4ZZ 0.00118 0.00098 0.00123 -0.00083 -0.00001 73 4XY -0.00457 -0.00209 0.00651 -0.00243 0.00002 74 4XZ -0.00069 -0.00392 -0.00206 0.00224 -0.00020 75 4YZ 0.00656 0.00766 -0.00132 -0.00075 0.00045 76 6 O 1S 0.04677 -0.00115 -0.01413 -0.01077 -0.00004 77 2S -0.11355 0.00136 0.03209 0.02262 0.00117 78 2PX -0.08726 0.01730 0.02841 0.07750 0.01759 79 2PY -0.05716 0.04962 0.06898 0.00541 0.00165 80 2PZ 0.04185 0.07656 0.05848 -0.08021 0.01786 81 3S -0.16547 -0.00443 0.02465 0.05839 -0.00012 82 3PX -0.03859 0.01650 0.01889 0.04036 0.01211 83 3PY -0.04474 0.02942 0.04499 0.00282 0.00220 84 3PZ 0.01189 0.04288 0.04126 -0.04797 0.01275 85 4XX 0.00245 -0.00212 0.00125 -0.00312 0.00002 86 4YY -0.00012 -0.00391 -0.00256 -0.00070 -0.00021 87 4ZZ 0.00716 0.00731 0.00345 -0.00248 0.00051 88 4XY 0.00650 0.00003 -0.00432 -0.00320 -0.00072 89 4XZ -0.00805 0.00079 0.00062 0.00290 0.00073 90 4YZ -0.00402 -0.00148 0.00275 0.00261 -0.00083 91 7 O 1S -0.00414 -0.00335 0.00321 0.00156 0.00007 92 2S 0.01079 0.00642 -0.00719 -0.00096 -0.00082 93 2PX -0.00137 -0.03183 -0.02827 -0.01263 -0.00033 94 2PY -0.02851 -0.02205 0.05062 -0.04528 -0.00394 95 2PZ 0.03239 -0.00160 -0.04415 0.02504 -0.00631 96 3S 0.02113 0.01320 -0.02407 -0.01495 0.00135 97 3PX -0.00267 -0.02330 -0.01478 -0.00469 -0.00196 98 3PY -0.02107 -0.01633 0.03332 -0.03283 -0.00269 99 3PZ 0.02747 0.00097 -0.03649 0.01581 -0.00481 100 4XX -0.00142 0.00080 0.00246 0.00149 -0.00007 101 4YY -0.00150 -0.00060 0.00159 -0.00058 -0.00004 102 4ZZ 0.00034 -0.00094 -0.00134 0.00138 -0.00022 103 4XY 0.00119 0.00067 -0.00218 0.00097 0.00008 104 4XZ -0.00005 0.00046 -0.00011 -0.00106 0.00012 105 4YZ -0.00022 -0.00079 0.00051 -0.00075 -0.00007 106 8 H 1S -0.00215 -0.01135 0.00155 -0.01596 0.00225 107 2S 0.01477 -0.01454 -0.00346 -0.02394 0.00193 108 9 H 1S 0.06519 -0.01291 -0.02497 0.00589 0.00286 109 2S 0.08691 -0.02529 -0.04110 0.00320 0.00342 110 10 C 1S 0.01726 -0.01221 -0.00227 -0.00384 -0.00055 111 2S -0.02709 0.02448 0.00025 0.00752 0.00074 112 2PX -0.06920 0.04646 0.02195 0.01926 0.00365 113 2PY 0.00247 -0.01163 0.00094 -0.00810 -0.00028 114 2PZ -0.02336 0.01712 -0.00171 0.00304 0.00160 115 3S -0.06164 0.05400 0.00573 0.01799 -0.00073 116 3PX -0.03625 0.02310 0.01396 0.01166 0.00070 117 3PY 0.01400 -0.01259 0.00000 -0.00832 0.00063 118 3PZ -0.01658 0.00610 0.00238 0.00096 -0.00002 119 4XX 0.00140 0.00013 -0.00064 -0.00089 0.00028 120 4YY 0.00143 -0.00124 0.00047 -0.00030 -0.00028 121 4ZZ -0.00147 -0.00067 0.00032 0.00067 0.00002 122 4XY 0.00531 -0.00456 -0.00038 -0.00082 0.00009 123 4XZ -0.00275 -0.00098 0.00130 0.00135 0.00041 124 4YZ 0.00346 -0.00069 -0.00199 -0.00075 -0.00003 125 11 N 1S -0.00694 0.00775 -0.00205 0.00147 0.00004 126 2S 0.01657 -0.01656 0.00300 -0.00356 -0.00019 127 2PX 0.02734 -0.02333 -0.00345 -0.00542 -0.00038 128 2PY 0.01373 0.00105 -0.01807 0.00403 0.00018 129 2PZ 0.03532 -0.02099 0.00374 -0.01146 -0.00129 130 3S 0.03285 -0.04657 0.01427 -0.01206 0.00138 131 3PX 0.01563 -0.01320 -0.00133 -0.00309 0.00020 132 3PY 0.00759 -0.00091 -0.01160 0.00253 0.00073 133 3PZ 0.02936 -0.01739 0.00399 -0.01010 -0.00081 134 4XX -0.00188 0.00252 0.00029 0.00066 -0.00007 135 4YY 0.00212 -0.00088 -0.00124 -0.00046 -0.00009 136 4ZZ -0.00203 0.00102 -0.00017 0.00049 0.00004 137 4XY 0.00033 -0.00025 0.00009 0.00002 -0.00002 138 4XZ -0.00197 0.00183 0.00022 0.00062 0.00003 139 4YZ 0.00105 -0.00088 0.00047 -0.00069 -0.00004 140 12 H 1S -0.00665 -0.00153 0.00152 0.00097 0.00034 141 2S 0.00128 0.00404 -0.00424 -0.00089 -0.00028 142 13 H 1S -0.01675 0.01629 -0.00028 0.00598 0.00028 143 2S -0.02048 0.02314 -0.00014 0.00769 -0.00013 144 14 H 1S 0.00527 0.00469 -0.01115 -0.00588 -0.00098 145 2S 0.01690 0.00288 -0.01272 -0.00723 -0.00173 146 15 H 1S -0.00978 -0.00201 0.00837 0.00085 -0.00045 147 2S -0.01342 -0.01497 0.01447 0.00105 -0.00140 148 16 H 1S 0.11872 -0.00074 0.06499 0.05688 -0.01101 149 2S 0.03991 -0.00020 0.04709 0.03560 -0.01057 11 12 13 14 15 11 4YY 0.00164 12 4ZZ -0.00051 0.00190 13 4XY -0.00027 -0.00012 0.00154 14 4XZ 0.00071 -0.00087 -0.00019 0.00204 15 4YZ 0.00034 -0.00010 -0.00007 0.00048 0.00197 16 2 C 1S 0.00020 0.00221 -0.00552 -0.00183 -0.00104 17 2S -0.00205 -0.00551 0.01033 0.00352 0.00187 18 2PX 0.00089 -0.00794 0.01222 0.00553 0.00515 19 2PY -0.00964 -0.00708 -0.00177 0.00505 -0.00148 20 2PZ -0.00158 -0.00410 0.00412 -0.01004 -0.00758 21 3S -0.00522 -0.00455 0.01099 0.00136 -0.00200 22 3PX 0.00034 -0.00242 0.00354 0.00177 -0.00194 23 3PY -0.00351 -0.00369 0.00118 0.00204 -0.00069 24 3PZ -0.00165 -0.00264 0.00168 -0.00781 -0.00685 25 4XX 0.00026 -0.00035 -0.00027 0.00019 -0.00021 26 4YY -0.00007 0.00023 0.00028 -0.00026 0.00032 27 4ZZ 0.00001 0.00021 -0.00045 -0.00029 -0.00024 28 4XY -0.00087 -0.00024 0.00012 0.00009 0.00008 29 4XZ 0.00029 -0.00050 -0.00002 0.00005 -0.00034 30 4YZ 0.00012 -0.00027 -0.00005 0.00070 0.00061 31 3 C 1S -0.00319 0.00007 -0.00251 0.00127 -0.00040 32 2S 0.00689 0.00032 0.00543 -0.00302 0.00053 33 2PX 0.00813 -0.00164 -0.00097 0.00108 0.00169 34 2PY 0.00987 -0.00094 0.01006 -0.00339 0.00126 35 2PZ -0.00312 0.00030 -0.00040 -0.01230 -0.01139 36 3S 0.00391 0.00323 0.00436 -0.00255 0.00516 37 3PX 0.00234 -0.00025 0.00053 0.00179 0.00296 38 3PY 0.00215 0.00047 0.00257 -0.00003 0.00210 39 3PZ -0.00310 0.00069 0.00023 -0.00883 -0.00726 40 4XX 0.00031 0.00025 -0.00044 -0.00030 -0.00006 41 4YY -0.00035 -0.00071 0.00024 0.00049 -0.00017 42 4ZZ -0.00028 0.00020 -0.00023 0.00015 0.00008 43 4XY 0.00035 -0.00042 -0.00055 0.00040 -0.00017 44 4XZ 0.00017 0.00011 0.00001 0.00014 -0.00011 45 4YZ -0.00004 -0.00018 -0.00019 -0.00035 -0.00061 46 4 C 1S -0.00568 0.00175 0.00460 -0.00152 0.00220 47 2S 0.00962 -0.00401 -0.00904 0.00297 -0.00426 48 2PX -0.01052 0.00174 -0.00050 0.00195 0.00286 49 2PY 0.00312 -0.00812 -0.01261 0.00618 -0.00486 50 2PZ -0.00557 0.00595 0.00321 0.00345 -0.00728 51 3S 0.01173 -0.00504 -0.01020 0.00304 -0.01057 52 3PX -0.00401 -0.00057 0.00044 0.00334 0.00239 53 3PY 0.00195 -0.00328 -0.00595 0.00387 -0.00343 54 3PZ -0.00295 0.00332 0.00007 0.00128 -0.00280 55 4XX 0.00027 -0.00027 0.00092 -0.00016 -0.00022 56 4YY -0.00006 -0.00013 -0.00053 0.00003 -0.00008 57 4ZZ -0.00039 0.00045 -0.00003 0.00015 0.00050 58 4XY 0.00000 0.00035 0.00002 -0.00058 0.00021 59 4XZ 0.00019 0.00029 0.00030 0.00051 0.00005 60 4YZ 0.00036 0.00000 0.00024 0.00038 0.00020 61 5 C 1S -0.00007 0.00065 0.00147 0.00088 -0.00238 62 2S -0.00024 -0.00200 -0.00372 -0.00251 0.00561 63 2PX -0.00019 -0.00036 0.00763 0.00447 -0.00952 64 2PY -0.00234 -0.00183 -0.00119 -0.00231 0.00555 65 2PZ -0.00039 -0.00619 -0.00389 -0.00295 0.00052 66 3S 0.00054 -0.00317 -0.00094 0.00116 0.00741 67 3PX 0.00027 -0.00210 0.00232 0.00135 -0.00334 68 3PY 0.00055 -0.00214 -0.00023 0.00129 0.00047 69 3PZ -0.00225 -0.00069 0.00059 -0.00367 -0.00036 70 4XX 0.00006 0.00098 -0.00053 -0.00026 0.00007 71 4YY -0.00032 -0.00036 0.00063 -0.00052 0.00007 72 4ZZ 0.00026 -0.00047 -0.00039 0.00049 -0.00058 73 4XY 0.00068 -0.00094 0.00027 0.00085 -0.00008 74 4XZ -0.00025 0.00046 0.00032 0.00027 0.00065 75 4YZ -0.00036 -0.00018 0.00018 -0.00069 -0.00077 76 6 O 1S 0.00241 -0.00446 -0.00147 0.00470 0.00321 77 2S -0.00517 0.01144 0.00371 -0.01153 -0.00728 78 2PX 0.00712 -0.02329 0.00460 0.01024 0.00266 79 2PY 0.00567 -0.01030 0.00942 0.00576 -0.01761 80 2PZ -0.01206 0.00005 0.00818 -0.02479 -0.00506 81 3S -0.00491 0.01245 0.00553 -0.01022 -0.01377 82 3PX 0.00382 -0.01533 0.00427 0.00568 0.00110 83 3PY 0.00441 -0.00828 0.00520 0.00453 -0.01039 84 3PZ -0.00810 -0.00063 0.00645 -0.01584 -0.00393 85 4XX -0.00010 -0.00008 0.00047 0.00033 0.00004 86 4YY -0.00002 0.00043 -0.00071 -0.00003 0.00120 87 4ZZ -0.00017 -0.00026 0.00018 -0.00099 -0.00021 88 4XY -0.00019 0.00068 -0.00033 -0.00011 -0.00007 89 4XZ 0.00037 -0.00095 -0.00002 0.00057 0.00005 90 4YZ 0.00056 0.00003 0.00037 0.00099 -0.00005 91 7 O 1S 0.00004 -0.00038 0.00008 0.00040 0.00034 92 2S 0.00010 0.00090 0.00034 -0.00035 -0.00145 93 2PX 0.00067 0.00064 -0.00466 -0.00058 0.00658 94 2PY 0.00145 0.00243 -0.00035 0.00143 -0.00181 95 2PZ 0.00026 0.00457 0.00136 0.00222 -0.00063 96 3S -0.00151 0.00144 -0.00229 -0.00433 0.00047 97 3PX 0.00108 0.00115 -0.00268 0.00089 0.00428 98 3PY 0.00066 0.00229 -0.00092 -0.00012 -0.00078 99 3PZ 0.00030 0.00353 -0.00007 0.00135 0.00078 100 4XX 0.00005 -0.00002 0.00028 0.00014 -0.00019 101 4YY 0.00006 0.00000 0.00007 0.00014 -0.00001 102 4ZZ 0.00012 0.00000 0.00006 0.00030 -0.00007 103 4XY 0.00002 -0.00013 -0.00012 -0.00004 0.00004 104 4XZ -0.00005 -0.00001 -0.00019 -0.00017 0.00013 105 4YZ -0.00001 0.00010 0.00006 0.00003 -0.00001 106 8 H 1S -0.00301 0.00362 0.00065 0.00302 -0.00277 107 2S -0.00416 0.00398 0.00297 0.00201 0.00048 108 9 H 1S -0.00425 -0.00074 -0.00329 0.00230 -0.00084 109 2S -0.00479 -0.00235 -0.00338 0.00408 -0.00111 110 10 C 1S -0.00006 -0.00047 0.00135 -0.00025 0.00049 111 2S 0.00042 0.00099 -0.00256 0.00035 -0.00092 112 2PX -0.00156 0.00106 -0.00455 0.00196 -0.00197 113 2PY 0.00048 -0.00070 0.00156 -0.00026 0.00010 114 2PZ -0.00046 0.00045 -0.00167 0.00008 -0.00011 115 3S 0.00264 0.00074 -0.00462 -0.00115 -0.00439 116 3PX -0.00006 0.00049 -0.00305 0.00036 -0.00181 117 3PY -0.00039 -0.00067 0.00132 0.00006 0.00115 118 3PZ -0.00020 0.00081 -0.00121 -0.00029 -0.00063 119 4XX -0.00019 -0.00010 0.00009 0.00041 0.00022 120 4YY 0.00015 0.00003 0.00011 -0.00011 0.00005 121 4ZZ 0.00002 0.00001 0.00001 -0.00025 -0.00014 122 4XY -0.00016 -0.00025 0.00013 -0.00007 -0.00009 123 4XZ -0.00024 -0.00006 0.00001 -0.00022 -0.00026 124 4YZ 0.00001 -0.00009 0.00005 0.00017 0.00019 125 11 N 1S 0.00016 0.00032 -0.00025 0.00014 0.00005 126 2S -0.00019 -0.00069 0.00057 -0.00021 -0.00005 127 2PX 0.00002 -0.00062 0.00066 -0.00076 -0.00002 128 2PY -0.00011 0.00002 0.00055 -0.00050 0.00007 129 2PZ -0.00000 -0.00071 0.00065 0.00057 0.00051 130 3S -0.00186 -0.00191 0.00195 -0.00088 -0.00021 131 3PX -0.00022 -0.00054 0.00072 -0.00035 0.00013 132 3PY -0.00054 -0.00002 0.00037 -0.00018 0.00027 133 3PZ -0.00012 -0.00076 0.00071 0.00088 0.00072 134 4XX 0.00005 0.00011 -0.00019 0.00014 0.00003 135 4YY 0.00004 -0.00001 0.00009 -0.00000 0.00006 136 4ZZ 0.00003 0.00004 -0.00006 -0.00005 -0.00003 137 4XY 0.00001 0.00001 -0.00004 -0.00003 -0.00002 138 4XZ -0.00001 0.00008 -0.00012 0.00001 -0.00003 139 4YZ 0.00002 -0.00004 0.00001 0.00004 0.00005 140 12 H 1S 0.00002 -0.00005 0.00001 -0.00029 -0.00010 141 2S 0.00033 0.00013 -0.00010 0.00085 0.00084 142 13 H 1S -0.00002 0.00046 -0.00060 0.00039 -0.00006 143 2S 0.00034 0.00081 -0.00117 0.00060 -0.00005 144 14 H 1S 0.00107 0.00027 0.00020 0.00034 0.00107 145 2S 0.00126 0.00026 0.00065 0.00149 0.00240 146 15 H 1S 0.00054 0.00013 0.00014 -0.00081 -0.00090 147 2S 0.00021 0.00102 0.00044 -0.00190 -0.00149 148 16 H 1S 0.00666 0.00006 -0.00013 0.00226 0.01466 149 2S 0.00651 0.00261 -0.00090 0.00288 0.01343 16 17 18 19 20 16 2 C 1S 2.05434 17 2S -0.06810 0.34154 18 2PX 0.00256 0.00021 0.40762 19 2PY 0.00501 -0.00658 -0.01328 0.41758 20 2PZ -0.00005 0.00007 0.02128 -0.00890 0.34605 21 3S -0.17811 0.28511 -0.04763 0.03007 -0.00203 22 3PX -0.00274 -0.00738 0.05850 0.02989 -0.03209 23 3PY -0.00823 0.02541 0.02659 0.11009 0.00966 24 3PZ -0.00205 0.00218 -0.04909 0.02399 0.20480 25 4XX -0.01676 -0.00305 0.00132 0.01138 -0.00669 26 4YY -0.01597 -0.00544 0.00661 -0.00850 0.00242 27 4ZZ -0.01229 -0.01355 -0.00347 0.00064 0.00460 28 4XY 0.00038 -0.00155 0.00844 0.01541 0.00579 29 4XZ -0.00206 0.00470 -0.00501 0.00365 0.00602 30 4YZ 0.00037 -0.00107 0.00600 0.00352 -0.01032 31 3 C 1S 0.01871 -0.03730 -0.02104 0.08254 -0.01541 32 2S -0.03698 0.06423 0.03685 -0.16538 0.03068 33 2PX 0.04964 -0.10321 -0.01615 0.15470 -0.10800 34 2PY -0.06823 0.13579 0.08392 -0.24425 0.05792 35 2PZ 0.01666 -0.03547 -0.11460 0.08273 0.28077 36 3S -0.00082 0.03145 0.05444 -0.18105 0.01866 37 3PX 0.01098 -0.02456 0.00572 0.06080 -0.07260 38 3PY -0.00646 0.02960 0.05685 -0.09097 0.02153 39 3PZ 0.00205 -0.00729 -0.07132 0.03996 0.19562 40 4XX 0.00218 -0.00518 -0.01215 0.00399 -0.00131 41 4YY -0.00468 0.00786 0.01234 0.00455 0.00399 42 4ZZ 0.00186 -0.00414 -0.00255 0.00511 -0.00588 43 4XY 0.00478 -0.00973 0.00448 0.01051 -0.00514 44 4XZ -0.00043 0.00060 -0.00135 -0.00201 -0.00470 45 4YZ 0.00195 -0.00407 -0.00493 0.00504 0.01350 46 4 C 1S -0.00552 0.01362 0.01356 -0.00573 0.00454 47 2S 0.01488 -0.03172 -0.03400 0.01507 -0.01268 48 2PX -0.01922 0.04680 0.02607 -0.01732 0.02312 49 2PY 0.00493 -0.00856 -0.01171 -0.01333 -0.00566 50 2PZ -0.00463 0.00790 0.01550 -0.01106 -0.02777 51 3S 0.01574 -0.05549 -0.11001 0.03191 0.01425 52 3PX -0.01356 0.03697 0.05003 -0.00931 0.00551 53 3PY 0.00029 -0.00577 -0.01196 -0.01844 -0.00547 54 3PZ 0.00339 -0.00086 -0.00633 -0.00694 -0.01962 55 4XX -0.00269 0.00584 0.00772 -0.00491 0.00882 56 4YY 0.00210 -0.00410 -0.00574 0.00472 -0.00340 57 4ZZ -0.00021 0.00110 0.00112 -0.00102 -0.00411 58 4XY 0.00144 -0.00313 -0.00837 -0.00244 -0.00000 59 4XZ -0.00073 0.00137 0.00846 -0.00305 -0.01445 60 4YZ 0.00072 -0.00142 -0.00180 -0.00181 -0.00299 61 5 C 1S 0.00068 -0.00419 0.00273 -0.00156 -0.01664 62 2S -0.00343 0.01024 -0.00879 0.00422 0.04640 63 2PX -0.00269 0.00614 0.03010 0.00513 -0.03439 64 2PY -0.00352 0.00864 0.02287 0.01060 -0.02276 65 2PZ -0.00556 0.01527 -0.00534 0.00674 0.05728 66 3S -0.00323 0.01523 -0.00586 0.00032 0.05612 67 3PX -0.00833 0.00948 0.02493 0.01028 -0.00164 68 3PY 0.00065 0.00271 0.01105 0.00733 -0.01399 69 3PZ 0.00040 0.00559 -0.00537 0.00564 0.03358 70 4XX 0.00127 -0.00375 -0.00409 -0.00179 -0.00352 71 4YY -0.00094 0.00191 0.00354 0.00250 -0.00141 72 4ZZ -0.00040 0.00042 -0.00215 -0.00082 0.00448 73 4XY -0.00057 0.00137 0.00185 0.00195 0.00093 74 4XZ -0.00102 0.00161 0.00353 -0.00105 -0.00093 75 4YZ 0.00022 -0.00034 -0.00127 -0.00053 -0.00100 76 6 O 1S -0.00134 0.00508 0.00613 0.00415 -0.00706 77 2S 0.00237 -0.01036 -0.01418 -0.01251 0.01043 78 2PX -0.01710 0.04269 0.07135 0.05715 -0.02623 79 2PY -0.00519 0.01203 0.01512 0.01632 0.01022 80 2PZ -0.00366 0.01684 0.01021 -0.00011 0.00260 81 3S 0.00354 -0.01390 -0.03197 -0.00828 0.06470 82 3PX -0.01375 0.03210 0.06005 0.04717 -0.02851 83 3PY -0.00446 0.01093 0.01520 0.01229 0.00371 84 3PZ -0.00495 0.01650 0.01133 0.00793 0.01700 85 4XX -0.00147 0.00238 0.00543 0.00358 -0.00372 86 4YY -0.00022 -0.00062 -0.00189 -0.00180 -0.00083 87 4ZZ -0.00015 -0.00029 -0.00230 -0.00216 -0.00213 88 4XY 0.00065 -0.00134 -0.00070 -0.00054 -0.00164 89 4XZ -0.00053 0.00118 0.00016 -0.00033 -0.00045 90 4YZ -0.00012 -0.00020 0.00036 -0.00203 -0.00140 91 7 O 1S -0.00069 0.00110 0.00137 0.00068 0.00167 92 2S 0.00076 -0.00191 -0.00218 -0.00231 -0.00536 93 2PX 0.00163 -0.00559 -0.00858 -0.00517 -0.00169 94 2PY 0.00486 -0.00925 -0.01872 -0.01155 0.00551 95 2PZ 0.00495 -0.01275 0.00126 -0.00718 -0.04122 96 3S 0.00796 -0.00784 -0.01510 -0.00113 -0.00396 97 3PX 0.00132 -0.00549 -0.00691 -0.00674 -0.00553 98 3PY 0.00462 -0.00835 -0.01986 -0.01013 0.01043 99 3PZ 0.00517 -0.01179 -0.00169 -0.00672 -0.03597 100 4XX -0.00060 0.00062 0.00077 0.00002 0.00072 101 4YY -0.00033 0.00003 0.00036 -0.00014 -0.00079 102 4ZZ -0.00040 0.00010 0.00068 -0.00048 -0.00081 103 4XY -0.00007 0.00001 -0.00019 0.00025 0.00025 104 4XZ 0.00008 -0.00030 -0.00090 -0.00018 0.00036 105 4YZ 0.00012 -0.00011 0.00024 -0.00028 -0.00086 106 8 H 1S -0.00736 0.01536 0.02984 -0.00989 -0.03379 107 2S -0.01192 0.02324 0.06092 -0.01900 -0.04896 108 9 H 1S 0.01144 -0.02485 0.00240 0.05577 -0.00721 109 2S 0.01454 -0.02693 0.03472 0.08782 -0.00547 110 10 C 1S 0.01359 -0.02548 0.05906 -0.01807 0.02285 111 2S -0.02657 0.04599 -0.11867 0.03647 -0.04689 112 2PX -0.06879 0.13704 -0.24189 0.09031 -0.10818 113 2PY 0.02746 -0.05661 0.10436 -0.01811 0.03979 114 2PZ -0.02748 0.05424 -0.10995 0.03902 0.00391 115 3S -0.00364 0.00858 -0.17018 0.04764 -0.05220 116 3PX -0.01432 0.03345 -0.12667 0.06345 -0.04578 117 3PY 0.00876 -0.02168 0.06106 0.00191 0.01323 118 3PZ -0.00652 0.01203 -0.05779 0.02528 0.00447 119 4XX -0.00589 0.00994 -0.00405 0.00643 -0.00839 120 4YY 0.00262 -0.00605 0.00852 -0.00754 0.00312 121 4ZZ 0.00103 -0.00299 0.00158 -0.00143 0.00792 122 4XY 0.00347 -0.00638 0.00872 0.00655 0.00506 123 4XZ -0.00422 0.00778 -0.00974 0.00463 0.00577 124 4YZ 0.00095 -0.00166 0.00364 0.00295 -0.00149 125 11 N 1S -0.00440 0.00931 -0.01273 -0.00419 -0.00635 126 2S 0.00996 -0.02068 0.03027 0.00775 0.01292 127 2PX 0.01413 -0.02983 0.03631 -0.00027 0.02395 128 2PY -0.00478 0.00913 -0.00268 0.00600 0.00493 129 2PZ 0.01242 -0.02518 0.03829 -0.00497 -0.00910 130 3S 0.01772 -0.03694 0.06626 0.04378 0.04633 131 3PX 0.00796 -0.01648 0.02763 -0.00189 0.01441 132 3PY -0.00657 0.01321 -0.00899 0.02063 0.00291 133 3PZ 0.01217 -0.02389 0.04508 -0.00301 -0.01278 134 4XX -0.00163 0.00347 -0.00694 -0.00019 -0.00592 135 4YY 0.00101 -0.00194 0.00443 -0.00100 0.00086 136 4ZZ -0.00042 0.00083 -0.00192 -0.00021 0.00164 137 4XY -0.00001 -0.00018 -0.00178 0.00072 -0.00073 138 4XZ -0.00142 0.00306 -0.00613 0.00034 -0.00186 139 4YZ 0.00079 -0.00158 0.00153 0.00034 -0.00021 140 12 H 1S 0.00280 -0.00606 0.00671 0.00195 0.01341 141 2S 0.00221 -0.00430 0.01336 -0.00539 -0.01167 142 13 H 1S -0.01097 0.02266 -0.03245 0.00305 -0.01727 143 2S -0.01249 0.02577 -0.04903 -0.00437 -0.02984 144 14 H 1S 0.00798 -0.01992 0.02390 -0.01416 0.00700 145 2S 0.01246 -0.02406 0.05221 -0.02711 -0.01280 146 15 H 1S 0.01069 -0.02513 0.02949 -0.01964 0.00973 147 2S 0.01733 -0.03603 0.03982 -0.04133 0.05183 148 16 H 1S 0.00899 -0.02278 -0.02665 -0.04645 -0.01299 149 2S 0.00973 -0.02281 -0.02401 -0.08253 -0.04098 21 22 23 24 25 21 3S 0.32048 22 3PX -0.00372 0.03998 23 3PY 0.03899 0.00715 0.04056 24 3PZ 0.01594 -0.01634 0.00864 0.14102 25 4XX -0.00271 0.00286 0.00186 -0.00324 0.00162 26 4YY -0.00422 -0.00035 -0.00152 -0.00020 -0.00054 27 4ZZ -0.00970 -0.00071 -0.00088 0.00349 -0.00001 28 4XY -0.00063 0.00021 0.00552 0.00255 0.00003 29 4XZ 0.00370 -0.00007 0.00091 0.00532 0.00015 30 4YZ -0.00054 0.00162 0.00135 -0.00755 0.00038 31 3 C 1S 0.00515 0.01010 0.00629 0.00030 0.00205 32 2S 0.02198 -0.00561 -0.03024 0.00665 -0.00509 33 2PX -0.07850 0.05320 0.00865 -0.03785 0.01403 34 2PY 0.09214 0.00900 -0.06897 0.01783 -0.00288 35 2PZ -0.01623 -0.02868 0.01251 0.19801 -0.00248 36 3S -0.00620 -0.02448 -0.02871 -0.01423 -0.00927 37 3PX -0.00644 0.01795 0.00887 -0.03771 0.00529 38 3PY 0.00613 -0.00413 -0.02139 -0.00370 -0.00284 39 3PZ 0.00072 -0.02539 0.00784 0.13534 -0.00325 40 4XX -0.00305 -0.00042 -0.00126 0.00194 0.00031 41 4YY 0.00433 0.00031 0.00433 0.00010 0.00005 42 4ZZ -0.00156 0.00060 0.00033 -0.00307 0.00023 43 4XY -0.01065 0.00245 0.00226 -0.00308 0.00090 44 4XZ 0.00067 0.00086 -0.00094 -0.00288 0.00013 45 4YZ -0.00291 -0.00123 0.00110 0.00916 -0.00003 46 4 C 1S 0.01103 -0.00262 0.00241 -0.00035 -0.00233 47 2S -0.04553 -0.00677 -0.00403 -0.00183 0.00555 48 2PX 0.07113 -0.03779 0.02531 -0.00171 -0.01287 49 2PY -0.05747 -0.02128 0.00036 -0.01405 0.00659 50 2PZ 0.04023 0.01141 -0.00036 -0.03870 -0.00147 51 3S -0.04760 0.00462 -0.00754 0.03897 0.00564 52 3PX 0.03684 -0.01736 0.01721 -0.01224 -0.00568 53 3PY -0.02155 -0.00945 -0.00133 -0.00817 0.00222 54 3PZ 0.01082 0.00018 -0.00263 -0.02233 -0.00041 55 4XX 0.00462 0.00182 -0.00033 0.00464 -0.00024 56 4YY -0.00433 -0.00047 0.00040 -0.00139 0.00054 57 4ZZ 0.00249 -0.00122 0.00031 -0.00338 -0.00051 58 4XY -0.00074 -0.00084 -0.00132 0.00197 -0.00039 59 4XZ 0.00086 0.00324 -0.00101 -0.01064 0.00047 60 4YZ -0.00050 0.00126 -0.00098 -0.00151 -0.00005 61 5 C 1S -0.00613 0.00578 0.00256 -0.01209 0.00086 62 2S 0.00791 -0.01853 0.00151 0.03113 -0.00292 63 2PX 0.02107 0.03905 -0.00354 -0.02238 0.00346 64 2PY 0.01642 0.00365 0.00761 -0.02326 0.00043 65 2PZ -0.00357 -0.03036 0.02193 0.03842 -0.00371 66 3S 0.01777 -0.01958 0.00501 0.03569 -0.00646 67 3PX 0.01289 0.01408 0.00985 -0.00375 0.00111 68 3PY 0.00142 0.00430 0.00088 -0.00774 0.00083 69 3PZ 0.00445 -0.00670 0.00439 0.02312 -0.00138 70 4XX -0.01030 -0.00328 -0.00291 -0.00333 0.00044 71 4YY 0.00734 0.00401 0.00273 -0.00046 0.00001 72 4ZZ 0.00101 -0.00159 0.00058 0.00363 -0.00022 73 4XY 0.00272 0.00152 0.00124 0.00215 -0.00016 74 4XZ 0.00100 -0.00021 0.00048 -0.00311 -0.00044 75 4YZ 0.00167 0.00150 -0.00023 0.00127 0.00042 76 6 O 1S -0.01544 -0.01448 -0.00042 -0.00521 -0.00049 77 2S 0.03120 0.02833 0.00012 0.00784 0.00115 78 2PX 0.11303 0.06726 0.04717 -0.00150 0.00096 79 2PY 0.06813 0.06318 0.02092 0.03827 0.00274 80 2PZ 0.06867 0.01949 0.00438 0.03670 0.00289 81 3S 0.04236 0.03610 0.00753 0.03932 0.00008 82 3PX 0.07904 0.05015 0.03417 -0.00588 0.00174 83 3PY 0.04677 0.04126 0.01526 0.02394 0.00184 84 3PZ 0.05742 0.01678 0.00771 0.03373 0.00137 85 4XX 0.00249 0.00201 0.00110 -0.00251 0.00011 86 4YY -0.00427 -0.00402 -0.00168 -0.00189 -0.00025 87 4ZZ 0.00148 0.00047 -0.00093 0.00087 0.00030 88 4XY -0.00525 -0.00228 -0.00111 -0.00188 0.00018 89 4XZ 0.00363 0.00157 0.00122 0.00046 -0.00020 90 4YZ 0.00069 0.00161 -0.00071 -0.00143 -0.00022 91 7 O 1S 0.00216 0.00092 0.00085 0.00063 -0.00027 92 2S -0.00763 -0.00229 -0.00232 -0.00269 0.00081 93 2PX -0.04936 -0.03659 0.00536 -0.01756 -0.00225 94 2PY -0.01408 -0.00341 -0.02205 0.00897 0.00053 95 2PZ -0.04361 0.00390 -0.01303 -0.04439 0.00267 96 3S -0.02404 -0.01700 -0.00225 -0.00017 0.00103 97 3PX -0.03402 -0.02217 0.00002 -0.01521 -0.00149 98 3PY -0.01436 -0.00809 -0.01559 0.01062 -0.00005 99 3PZ -0.03678 -0.00099 -0.01022 -0.03629 0.00202 100 4XX 0.00351 0.00204 -0.00013 0.00126 -0.00000 101 4YY 0.00064 0.00058 -0.00020 -0.00059 -0.00000 102 4ZZ -0.00128 -0.00001 0.00012 -0.00152 -0.00003 103 4XY -0.00083 -0.00073 0.00089 -0.00002 -0.00004 104 4XZ -0.00025 -0.00094 0.00019 0.00042 -0.00005 105 4YZ -0.00069 0.00011 -0.00061 -0.00085 0.00005 106 8 H 1S 0.03695 0.00002 0.00491 -0.03699 -0.00289 107 2S 0.03613 0.00551 0.00325 -0.04977 -0.00259 108 9 H 1S -0.02928 -0.01202 0.03251 -0.00959 -0.00179 109 2S -0.03582 -0.00209 0.03883 -0.01197 0.00021 110 10 C 1S -0.00329 -0.00877 0.00288 -0.00281 -0.00449 111 2S 0.02835 -0.00928 0.00111 -0.00446 0.00755 112 2PX 0.13655 -0.00813 0.00679 -0.01225 -0.00259 113 2PY -0.08599 0.01456 -0.00918 0.00450 -0.00441 114 2PZ 0.06544 -0.01403 0.00205 0.00106 0.00660 115 3S -0.01152 0.00847 -0.01244 0.01016 0.00920 116 3PX 0.03326 0.00389 0.00174 0.00340 0.00052 117 3PY -0.03136 0.00601 0.00196 -0.00303 -0.00118 118 3PZ 0.01156 -0.00259 -0.00148 0.00437 0.00297 119 4XX 0.01236 -0.00091 0.00283 -0.00484 0.00017 120 4YY -0.01068 0.00233 -0.00250 0.00074 -0.00025 121 4ZZ -0.00192 -0.00104 -0.00041 0.00424 -0.00023 122 4XY -0.00620 0.00127 0.00256 0.00261 0.00015 123 4XZ 0.01139 -0.00289 0.00214 0.00564 -0.00024 124 4YZ 0.00177 0.00020 0.00131 -0.00207 0.00070 125 11 N 1S 0.01915 -0.00624 -0.00083 -0.00152 -0.00105 126 2S -0.04248 0.01389 0.00173 0.00260 0.00210 127 2PX -0.06672 0.03683 -0.01293 0.03035 0.00387 128 2PY 0.09439 -0.04779 0.03109 -0.00074 0.00481 129 2PZ -0.09623 0.02409 -0.00563 -0.01617 0.00281 130 3S -0.08124 0.03049 0.00915 0.02130 0.00090 131 3PX -0.02931 0.01789 -0.00446 0.01491 0.00165 132 3PY 0.08396 -0.03454 0.02570 0.00176 0.00288 133 3PZ -0.08307 0.02572 -0.00598 -0.01635 0.00090 134 4XX 0.00335 -0.00103 -0.00019 -0.00308 -0.00003 135 4YY -0.00073 -0.00103 0.00077 -0.00035 0.00029 136 4ZZ 0.00268 -0.00008 -0.00074 0.00160 -0.00014 137 4XY -0.00176 0.00110 -0.00044 0.00099 0.00026 138 4XZ 0.00534 -0.00278 0.00083 -0.00138 -0.00000 139 4YZ -0.00669 0.00297 -0.00134 -0.00038 0.00022 140 12 H 1S -0.00941 0.01463 -0.00824 0.01447 -0.00068 141 2S -0.00549 0.01014 -0.00707 -0.00680 -0.00008 142 13 H 1S 0.06130 -0.02974 0.01286 -0.01801 -0.00118 143 2S 0.05405 -0.02320 0.00482 -0.01889 -0.00110 144 14 H 1S -0.02903 0.00107 -0.00733 -0.01221 0.00554 145 2S -0.02706 0.00557 -0.00863 -0.02824 0.00352 146 15 H 1S -0.06202 0.00980 -0.01023 0.01093 -0.00358 147 2S -0.07894 0.00649 -0.01625 0.02989 -0.00651 148 16 H 1S -0.03790 -0.02495 -0.02477 -0.01987 -0.00335 149 2S -0.04073 -0.02367 -0.03419 -0.03928 -0.00409 26 27 28 29 30 26 4YY 0.00102 27 4ZZ 0.00030 0.00089 28 4XY 0.00002 0.00016 0.00164 29 4XZ -0.00040 0.00012 -0.00002 0.00083 30 4YZ -0.00000 -0.00027 0.00025 -0.00042 0.00080 31 3 C 1S -0.00427 0.00169 0.00459 -0.00031 0.00173 32 2S 0.00734 -0.00373 -0.00945 0.00043 -0.00353 33 2PX -0.00679 0.00134 -0.00609 0.00142 0.00275 34 2PY -0.00183 -0.00481 -0.01269 0.00228 -0.00426 35 2PZ -0.00289 0.00768 0.00373 0.00986 -0.01320 36 3S 0.01049 -0.00262 -0.00674 -0.00294 -0.00173 37 3PX -0.00215 -0.00078 -0.00220 -0.00089 0.00312 38 3PY 0.00102 -0.00120 -0.00232 -0.00087 -0.00060 39 3PZ -0.00119 0.00477 0.00302 0.00627 -0.00931 40 4XX -0.00038 0.00027 -0.00042 0.00016 -0.00018 41 4YY 0.00017 -0.00034 0.00082 0.00008 0.00020 42 4ZZ -0.00026 0.00018 0.00020 -0.00013 0.00024 43 4XY -0.00016 0.00019 0.00017 0.00005 0.00031 44 4XZ -0.00007 -0.00006 -0.00028 0.00006 0.00004 45 4YZ -0.00010 0.00042 0.00028 0.00047 -0.00050 46 4 C 1S 0.00142 -0.00019 0.00183 -0.00124 0.00035 47 2S -0.00323 0.00093 -0.00420 0.00264 -0.00065 48 2PX 0.00700 -0.00078 0.01034 -0.00659 0.00250 49 2PY -0.00507 0.00091 0.00343 0.00370 0.00201 50 2PZ 0.00001 0.00066 0.00260 0.00079 -0.00031 51 3S -0.00450 0.00257 -0.00525 0.00437 -0.00277 52 3PX 0.00361 -0.00162 0.00569 -0.00354 0.00251 53 3PY -0.00181 0.00040 0.00084 0.00134 0.00094 54 3PZ -0.00060 0.00077 0.00075 0.00071 -0.00030 55 4XX 0.00016 -0.00018 -0.00025 0.00025 -0.00033 56 4YY -0.00025 0.00017 0.00025 0.00023 0.00016 57 4ZZ 0.00028 -0.00009 0.00021 -0.00049 0.00024 58 4XY 0.00028 0.00015 -0.00051 -0.00011 -0.00024 59 4XZ -0.00003 -0.00041 -0.00037 -0.00036 0.00047 60 4YZ 0.00005 -0.00000 -0.00031 0.00002 0.00013 61 5 C 1S -0.00101 -0.00074 -0.00045 0.00035 0.00017 62 2S 0.00185 0.00108 0.00146 -0.00054 -0.00067 63 2PX -0.00098 -0.00073 -0.00029 0.00123 0.00017 64 2PY 0.00007 -0.00036 -0.00050 0.00057 0.00129 65 2PZ 0.00169 -0.00000 0.00258 -0.00044 -0.00055 66 3S 0.00291 0.00090 0.00150 -0.00066 -0.00033 67 3PX -0.00029 -0.00069 0.00067 0.00090 0.00058 68 3PY 0.00001 -0.00054 -0.00018 -0.00025 0.00062 69 3PZ 0.00051 0.00068 0.00057 0.00047 -0.00169 70 4XX -0.00032 0.00003 -0.00029 -0.00016 -0.00021 71 4YY 0.00007 -0.00005 -0.00010 0.00026 0.00018 72 4ZZ 0.00007 0.00003 0.00030 0.00004 -0.00005 73 4XY 0.00014 -0.00017 -0.00004 -0.00004 0.00019 74 4XZ 0.00010 -0.00006 0.00005 -0.00009 0.00013 75 4YZ -0.00004 0.00004 0.00005 0.00013 -0.00012 76 6 O 1S 0.00007 -0.00015 -0.00023 -0.00010 0.00070 77 2S 0.00025 0.00052 0.00001 -0.00002 -0.00163 78 2PX 0.00017 -0.00149 -0.00217 0.00547 0.00639 79 2PY 0.00002 -0.00149 -0.00009 0.00274 0.00112 80 2PZ 0.00407 -0.00080 0.00080 -0.00144 -0.00331 81 3S -0.00111 0.00185 0.00024 0.00265 -0.00347 82 3PX 0.00014 -0.00154 -0.00087 0.00320 0.00457 83 3PY 0.00002 -0.00119 -0.00020 0.00169 0.00121 84 3PZ 0.00260 -0.00048 0.00080 -0.00042 -0.00241 85 4XX 0.00004 -0.00021 0.00016 -0.00015 0.00018 86 4YY 0.00002 0.00007 -0.00012 -0.00023 -0.00002 87 4ZZ 0.00018 -0.00003 -0.00009 0.00002 -0.00006 88 4XY -0.00016 -0.00003 0.00010 -0.00021 -0.00010 89 4XZ 0.00002 0.00000 -0.00027 0.00018 0.00016 90 4YZ 0.00003 -0.00003 -0.00019 0.00003 0.00015 91 7 O 1S 0.00016 0.00000 0.00010 -0.00004 0.00008 92 2S -0.00024 0.00022 -0.00027 0.00020 -0.00014 93 2PX -0.00021 -0.00035 -0.00098 -0.00102 0.00042 94 2PY 0.00063 -0.00018 -0.00044 -0.00183 -0.00164 95 2PZ -0.00225 0.00053 -0.00222 0.00071 -0.00007 96 3S -0.00053 0.00042 -0.00069 -0.00022 -0.00082 97 3PX -0.00016 -0.00017 -0.00085 -0.00077 0.00041 98 3PY 0.00047 0.00006 -0.00028 -0.00140 -0.00149 99 3PZ -0.00173 0.00028 -0.00187 0.00023 0.00020 100 4XX 0.00006 0.00001 0.00006 0.00004 0.00002 101 4YY 0.00003 -0.00004 -0.00002 -0.00002 0.00003 102 4ZZ -0.00005 -0.00001 -0.00003 0.00004 0.00005 103 4XY -0.00004 0.00000 0.00000 0.00005 0.00004 104 4XZ 0.00002 -0.00001 0.00001 -0.00003 -0.00001 105 4YZ 0.00000 -0.00001 -0.00004 -0.00004 -0.00002 106 8 H 1S 0.00181 -0.00069 0.00216 -0.00219 0.00107 107 2S 0.00246 -0.00178 0.00209 -0.00354 0.00219 108 9 H 1S 0.00487 0.00030 0.00579 -0.00146 0.00160 109 2S 0.00248 0.00044 0.00809 -0.00124 0.00255 110 10 C 1S 0.00157 0.00044 0.00337 -0.00281 0.00117 111 2S -0.00419 -0.00153 -0.00623 0.00509 -0.00190 112 2PX -0.00747 -0.00170 -0.00504 0.00680 -0.00426 113 2PY 0.00783 0.00178 -0.00589 -0.00298 -0.00316 114 2PZ -0.00363 -0.00765 -0.00407 -0.00641 0.00528 115 3S -0.00616 0.00036 -0.00926 0.00682 -0.00377 116 3PX -0.00434 0.00034 -0.00227 0.00377 -0.00221 117 3PY 0.00366 0.00032 -0.00159 -0.00170 -0.00046 118 3PZ -0.00177 -0.00282 -0.00184 -0.00268 0.00172 119 4XX -0.00038 -0.00049 0.00012 -0.00009 0.00035 120 4YY 0.00040 0.00028 0.00022 0.00001 -0.00013 121 4ZZ 0.00029 0.00015 -0.00022 -0.00012 -0.00020 122 4XY 0.00000 0.00043 0.00088 0.00032 -0.00011 123 4XZ -0.00044 0.00004 0.00036 0.00050 -0.00030 124 4YZ -0.00017 -0.00034 0.00020 -0.00052 0.00074 125 11 N 1S 0.00003 -0.00036 -0.00171 -0.00063 -0.00006 126 2S -0.00016 0.00067 0.00367 0.00112 0.00023 127 2PX -0.00112 0.00100 0.00488 0.00188 0.00193 128 2PY -0.00366 0.00095 0.00287 0.00278 0.00162 129 2PZ -0.00006 -0.00002 0.00483 0.00141 -0.00069 130 3S 0.00107 0.00162 0.00759 0.00149 -0.00083 131 3PX -0.00010 0.00047 0.00279 0.00053 0.00136 132 3PY -0.00268 0.00029 0.00187 0.00121 0.00172 133 3PZ 0.00107 0.00019 0.00339 0.00052 -0.00048 134 4XX -0.00020 -0.00010 -0.00023 0.00011 -0.00006 135 4YY 0.00001 0.00007 0.00008 0.00007 0.00005 136 4ZZ 0.00006 -0.00010 -0.00034 -0.00025 0.00011 137 4XY -0.00018 0.00008 0.00011 0.00028 -0.00003 138 4XZ -0.00015 -0.00011 -0.00022 0.00002 -0.00009 139 4YZ 0.00008 -0.00017 0.00003 -0.00019 0.00014 140 12 H 1S 0.00088 -0.00013 -0.00096 -0.00125 0.00094 141 2S 0.00112 -0.00101 -0.00179 -0.00240 0.00196 142 13 H 1S -0.00046 -0.00039 -0.00221 -0.00022 -0.00069 143 2S -0.00082 -0.00062 -0.00302 -0.00010 -0.00050 144 14 H 1S 0.00173 -0.00354 -0.00497 -0.00519 0.00342 145 2S 0.00234 -0.00335 -0.00325 -0.00632 0.00485 146 15 H 1S 0.00345 0.00410 -0.00314 0.00448 -0.00606 147 2S 0.00440 0.00471 -0.00075 0.00342 -0.00674 148 16 H 1S 0.00416 0.00110 -0.00020 0.00053 0.00295 149 2S 0.00368 0.00036 -0.00378 -0.00162 0.00266 31 32 33 34 35 31 3 C 1S 2.05422 32 2S -0.06506 0.33128 33 2PX 0.00827 -0.00618 0.38167 34 2PY 0.00137 0.00272 -0.00500 0.43511 35 2PZ 0.00181 0.00098 0.01538 -0.00753 0.34510 36 3S -0.18442 0.28913 -0.06800 -0.02920 -0.03890 37 3PX -0.00241 0.00273 0.13917 -0.01587 -0.03518 38 3PY -0.00444 -0.01463 -0.04224 0.13090 -0.02295 39 3PZ -0.00125 0.00511 -0.02252 0.00107 0.22677 40 4XX -0.01576 -0.00609 0.01401 0.00278 0.00614 41 4YY -0.02089 0.00516 -0.01327 -0.00985 -0.00280 42 4ZZ -0.01151 -0.01487 0.00217 0.00053 -0.00304 43 4XY -0.00169 0.00364 0.01204 -0.01427 -0.00151 44 4XZ -0.00144 0.00290 0.00332 0.00100 -0.00179 45 4YZ -0.00003 0.00025 -0.00053 -0.00463 0.01550 46 4 C 1S 0.01027 -0.01952 -0.06166 -0.01024 -0.01537 47 2S -0.01736 0.03160 0.12641 0.01653 0.03126 48 2PX 0.04868 -0.10677 -0.24709 -0.04707 -0.07506 49 2PY 0.04290 -0.09106 -0.16168 -0.05071 -0.04547 50 2PZ 0.01320 -0.02559 -0.06654 -0.00966 0.01632 51 3S 0.00227 0.00254 0.14998 0.01378 0.07060 52 3PX 0.00973 -0.03717 -0.12937 -0.02530 -0.06210 53 3PY 0.01204 -0.03084 -0.08336 -0.02958 -0.02919 54 3PZ 0.00995 -0.01367 -0.03555 -0.01330 0.01113 55 4XX -0.00545 0.00945 0.00141 0.00987 0.00578 56 4YY 0.00165 -0.00353 -0.00256 -0.01053 -0.00049 57 4ZZ 0.00162 -0.00398 -0.00482 -0.00069 -0.00653 58 4XY -0.00394 0.00776 0.00675 -0.00260 0.00348 59 4XZ -0.00194 0.00371 0.00764 0.00371 -0.01251 60 4YZ -0.00127 0.00278 0.00377 -0.00010 -0.00273 61 5 C 1S -0.00276 0.00289 0.01161 -0.00003 -0.00402 62 2S 0.00369 -0.00993 -0.03333 -0.00135 0.01769 63 2PX -0.00253 0.01347 0.01406 -0.00010 -0.00863 64 2PY -0.00282 0.00945 0.01416 -0.00342 -0.00809 65 2PZ 0.00587 -0.01839 -0.05055 -0.00722 0.01032 66 3S 0.01219 -0.00761 -0.03606 0.00643 0.01633 67 3PX -0.00715 0.00453 0.00182 -0.00122 -0.00674 68 3PY -0.00144 0.00450 0.01239 -0.00319 -0.01310 69 3PZ 0.00294 0.00243 -0.00914 0.00297 0.03722 70 4XX -0.00138 0.00222 0.00633 0.00018 0.00194 71 4YY -0.00128 0.00181 0.00400 0.00070 -0.00019 72 4ZZ 0.00096 -0.00349 -0.00873 -0.00187 0.00012 73 4XY -0.00082 0.00128 0.00413 0.00099 -0.00350 74 4XZ -0.00060 0.00046 -0.00158 0.00128 -0.00141 75 4YZ 0.00071 -0.00111 -0.00365 -0.00167 0.00080 76 6 O 1S 0.00109 -0.00128 0.00076 -0.00182 -0.00966 77 2S -0.00303 0.00578 0.00335 0.00758 0.01937 78 2PX -0.00240 0.00843 0.05345 0.00271 -0.06652 79 2PY 0.00014 0.00003 0.01231 0.00410 -0.03127 80 2PZ -0.00901 0.02857 0.01902 0.01880 0.04202 81 3S -0.00716 0.00369 -0.01466 0.00666 0.07296 82 3PX -0.00055 0.00428 0.04355 0.00010 -0.05306 83 3PY 0.00201 -0.00158 0.00823 0.00360 -0.03065 84 3PZ -0.00724 0.02006 0.01278 0.01398 0.04022 85 4XX 0.00025 0.00042 0.00330 -0.00026 -0.00372 86 4YY 0.00002 0.00019 0.00021 0.00069 0.00008 87 4ZZ -0.00011 0.00137 0.00091 0.00088 -0.00028 88 4XY 0.00033 -0.00118 -0.00113 -0.00115 -0.00019 89 4XZ -0.00022 0.00048 0.00035 0.00077 -0.00225 90 4YZ -0.00063 0.00126 0.00204 0.00204 -0.00289 91 7 O 1S 0.00008 -0.00058 -0.00106 0.00032 -0.00080 92 2S -0.00028 0.00144 0.00218 -0.00020 -0.00005 93 2PX -0.00724 0.01013 0.02583 0.00502 -0.00222 94 2PY -0.00413 0.01483 0.01349 0.00500 0.00865 95 2PZ -0.00644 0.01686 0.04072 0.00508 0.00455 96 3S 0.00047 0.00149 0.00999 -0.00269 0.01266 97 3PX -0.00403 0.00701 0.01875 0.00490 -0.00557 98 3PY -0.00165 0.00844 0.00674 0.00444 0.01243 99 3PZ -0.00495 0.01158 0.03335 0.00310 -0.00211 100 4XX 0.00020 -0.00068 -0.00163 0.00036 -0.00047 101 4YY -0.00010 0.00056 0.00089 0.00024 -0.00084 102 4ZZ -0.00016 0.00022 0.00016 0.00033 -0.00079 103 4XY 0.00002 -0.00054 -0.00032 -0.00031 -0.00022 104 4XZ 0.00015 -0.00024 -0.00034 -0.00030 0.00007 105 4YZ -0.00025 0.00086 0.00104 0.00024 0.00003 106 8 H 1S 0.00704 -0.01838 -0.03377 0.00592 -0.02447 107 2S 0.00489 -0.01302 -0.03928 0.01439 -0.05678 108 9 H 1S -0.06521 0.12258 -0.07958 -0.24989 -0.01716 109 2S -0.01729 0.03135 -0.07633 -0.20460 -0.02286 110 10 C 1S -0.00299 0.00534 -0.01236 0.00707 -0.00349 111 2S 0.00651 -0.01170 0.02668 -0.01782 0.00575 112 2PX 0.01183 -0.02390 0.04274 -0.03391 0.03030 113 2PY -0.00950 0.02131 -0.02538 0.02199 -0.00643 114 2PZ 0.00631 -0.01305 0.03021 -0.01806 -0.03274 115 3S 0.01131 -0.01521 0.09306 -0.01384 0.04447 116 3PX 0.01152 -0.01924 0.05823 -0.02981 0.03565 117 3PY -0.00340 0.00943 -0.01005 0.00056 -0.01307 118 3PZ 0.00517 -0.00947 0.02660 -0.01234 -0.00181 119 4XX 0.00062 -0.00123 0.00201 -0.00264 -0.00639 120 4YY -0.00102 0.00187 -0.00322 0.00368 0.00058 121 4ZZ -0.00058 0.00133 -0.00250 0.00101 0.00455 122 4XY 0.00133 -0.00266 0.00257 -0.00431 0.00638 123 4XZ 0.00036 -0.00071 -0.00224 -0.00128 0.00941 124 4YZ 0.00078 -0.00164 0.00386 -0.00299 -0.00633 125 11 N 1S -0.00214 0.00488 -0.00401 0.00151 -0.00699 126 2S 0.00447 -0.01063 0.00949 -0.00192 0.01350 127 2PX 0.00550 -0.01259 0.00771 -0.00728 0.01630 128 2PY 0.00053 0.00017 -0.00208 -0.02094 0.00551 129 2PZ 0.00398 -0.00974 0.00785 0.00141 0.00418 130 3S 0.01014 -0.02098 0.01546 -0.01710 0.04797 131 3PX 0.00230 -0.00498 -0.00250 -0.00651 0.00311 132 3PY 0.00210 -0.00237 0.00460 -0.02412 0.00209 133 3PZ 0.00270 -0.00626 0.00347 -0.00016 -0.00604 134 4XX -0.00012 0.00006 0.00104 -0.00017 -0.00200 135 4YY -0.00022 0.00047 -0.00054 -0.00009 -0.00071 136 4ZZ -0.00029 0.00051 -0.00007 0.00073 -0.00053 137 4XY 0.00051 -0.00099 0.00124 -0.00052 0.00148 138 4XZ -0.00015 0.00036 -0.00013 -0.00046 -0.00007 139 4YZ 0.00045 -0.00095 0.00159 0.00037 -0.00157 140 12 H 1S 0.00032 -0.00114 0.00172 0.00264 -0.00191 141 2S -0.00106 0.00254 0.00019 -0.00096 -0.03257 142 13 H 1S -0.00232 0.00539 -0.00266 -0.00140 -0.00778 143 2S -0.00239 0.00581 -0.00197 -0.00061 -0.01455 144 14 H 1S -0.00237 0.00574 0.00618 0.00651 -0.05331 145 2S -0.00320 0.00654 0.00278 0.00954 -0.07860 146 15 H 1S -0.00577 0.01306 -0.02280 0.01999 0.03632 147 2S -0.00746 0.01505 -0.04692 0.03206 0.06214 148 16 H 1S -0.00744 0.01526 0.01115 0.01688 -0.03001 149 2S -0.01310 0.02625 0.02063 0.04585 -0.05723 36 37 38 39 40 36 3S 0.30781 37 3PX -0.00711 0.06577 38 3PY -0.00043 -0.01745 0.05460 39 3PZ -0.01482 -0.03505 -0.00910 0.15440 40 4XX -0.00693 0.00389 -0.00079 0.00296 0.00134 41 4YY 0.00652 -0.00402 -0.00174 -0.00085 -0.00106 42 4ZZ -0.01176 0.00114 0.00066 -0.00254 0.00046 43 4XY 0.00103 0.00432 -0.00537 -0.00247 0.00000 44 4XZ 0.00151 0.00142 -0.00054 -0.00192 0.00008 45 4YZ -0.00149 -0.00205 -0.00222 0.00991 0.00015 46 4 C 1S 0.02324 -0.00483 0.00967 -0.00340 -0.00514 47 2S -0.01354 0.02630 -0.00679 0.00656 0.00963 48 2PX -0.01716 -0.08090 0.03511 -0.02284 -0.00434 49 2PY -0.09575 -0.07265 -0.00318 -0.02488 -0.00801 50 2PZ -0.02220 -0.01851 -0.00375 -0.00379 -0.00430 51 3S -0.07176 0.01067 -0.02082 0.03342 0.01435 52 3PX 0.01015 -0.03724 0.02058 -0.02676 -0.00408 53 3PY -0.03332 -0.03663 -0.00313 -0.01619 -0.00380 54 3PZ -0.00923 -0.00747 -0.00398 -0.00061 -0.00246 55 4XX 0.00698 0.00015 0.00234 0.00412 -0.00019 56 4YY -0.00399 -0.00085 -0.00414 -0.00086 -0.00033 57 4ZZ -0.00008 -0.00064 0.00168 -0.00367 0.00005 58 4XY 0.00791 0.00267 -0.00184 0.00234 0.00051 59 4XZ 0.00227 0.00431 0.00049 -0.00961 -0.00011 60 4YZ 0.00264 0.00208 -0.00060 -0.00230 0.00002 61 5 C 1S 0.01358 0.00956 0.00386 -0.00766 -0.00116 62 2S -0.00879 -0.01945 0.00276 0.02288 0.00193 63 2PX -0.01636 0.00712 -0.01541 -0.01037 -0.00331 64 2PY 0.01677 0.01615 -0.00593 -0.00944 -0.00236 65 2PZ 0.02464 -0.01958 0.02780 0.02294 0.00222 66 3S 0.01328 -0.01409 0.01294 0.02221 0.00180 67 3PX 0.00367 0.00285 0.00111 -0.00542 -0.00137 68 3PY -0.00399 0.00317 -0.00627 -0.00742 -0.00005 69 3PZ 0.01052 -0.00295 0.00482 0.02879 0.00028 70 4XX 0.00291 0.00231 0.00077 0.00163 0.00027 71 4YY 0.00260 0.00348 -0.00056 -0.00190 -0.00027 72 4ZZ -0.00440 -0.00534 -0.00024 0.00085 0.00009 73 4XY -0.00026 0.00067 -0.00021 -0.00171 0.00038 74 4XZ 0.00526 0.00170 0.00259 -0.00132 -0.00032 75 4YZ -0.00405 -0.00204 -0.00244 0.00018 -0.00029 76 6 O 1S 0.00376 0.00174 0.00214 -0.00548 0.00014 77 2S -0.00150 -0.00039 -0.00293 0.01048 -0.00016 78 2PX -0.01802 0.03404 -0.01960 -0.06225 -0.00306 79 2PY -0.04608 -0.00999 -0.01617 -0.02229 0.00044 80 2PZ 0.00388 0.00563 -0.02646 0.02942 0.00048 81 3S -0.00280 -0.00878 0.00153 0.04187 -0.00096 82 3PX -0.01594 0.02649 -0.01520 -0.04763 -0.00223 83 3PY -0.03422 -0.00745 -0.01101 -0.02034 0.00036 84 3PZ 0.00233 0.00422 -0.01767 0.02658 0.00008 85 4XX -0.00021 0.00177 -0.00044 -0.00243 -0.00008 86 4YY 0.00220 0.00042 0.00114 0.00047 0.00017 87 4ZZ -0.00066 -0.00019 -0.00183 -0.00027 0.00010 88 4XY -0.00014 -0.00064 0.00072 0.00031 0.00001 89 4XZ 0.00026 0.00054 0.00007 -0.00187 -0.00004 90 4YZ 0.00115 0.00099 0.00080 -0.00238 0.00005 91 7 O 1S 0.00165 -0.00002 0.00106 -0.00036 0.00026 92 2S -0.00217 0.00063 -0.00110 -0.00111 -0.00063 93 2PX 0.06779 0.02362 0.03239 0.00481 0.00181 94 2PY -0.02091 -0.01369 -0.01764 0.01967 0.00264 95 2PZ 0.03054 0.03082 0.01202 -0.00241 -0.00115 96 3S 0.00699 0.00455 0.00086 0.00767 0.00008 97 3PX 0.04187 0.01583 0.02066 0.00016 0.00125 98 3PY -0.01117 -0.01048 -0.00917 0.01865 0.00227 99 3PZ 0.02392 0.02422 0.00901 -0.00592 -0.00060 100 4XX -0.00347 -0.00135 -0.00137 -0.00074 -0.00006 101 4YY -0.00000 0.00020 -0.00039 -0.00037 0.00002 102 4ZZ 0.00204 0.00083 0.00146 -0.00046 -0.00004 103 4XY 0.00159 0.00049 0.00123 -0.00038 -0.00000 104 4XZ 0.00030 -0.00031 -0.00005 0.00013 0.00004 105 4YZ 0.00042 0.00042 -0.00019 0.00031 0.00000 106 8 H 1S -0.00582 -0.00900 0.01096 -0.02177 0.00056 107 2S 0.00829 -0.00316 0.01596 -0.03973 -0.00201 108 9 H 1S 0.13776 -0.01753 -0.07074 -0.00676 -0.00791 109 2S 0.05022 -0.02169 -0.04984 -0.01162 -0.00715 110 10 C 1S 0.01276 -0.00565 0.00816 -0.00099 -0.00180 111 2S -0.01990 0.01604 -0.01270 0.00179 0.00336 112 2PX -0.06601 0.00476 -0.04428 0.01940 0.00674 113 2PY 0.04369 -0.01918 0.02693 -0.00363 -0.00366 114 2PZ -0.03061 0.02231 -0.01957 -0.03499 0.00316 115 3S -0.05408 0.02462 -0.02776 0.01924 0.00701 116 3PX -0.04814 0.01085 -0.02977 0.01890 0.00503 117 3PY 0.02422 -0.00285 0.01069 -0.00820 -0.00213 118 3PZ -0.02180 0.00837 -0.01099 -0.00826 0.00233 119 4XX -0.00181 0.00241 -0.00186 -0.00420 -0.00000 120 4YY 0.00216 -0.00343 0.00260 0.00066 -0.00017 121 4ZZ 0.00242 -0.00064 0.00073 0.00304 -0.00009 122 4XY -0.00247 -0.00043 -0.00060 0.00439 -0.00007 123 4XZ -0.00208 -0.00052 -0.00200 0.00686 0.00019 124 4YZ -0.00088 0.00453 -0.00117 -0.00514 -0.00005 125 11 N 1S 0.00893 0.00803 -0.00183 -0.00358 -0.00016 126 2S -0.01829 -0.01525 0.00487 0.00689 0.00044 127 2PX -0.02323 0.00601 -0.00385 0.00724 0.00077 128 2PY 0.02605 0.04231 -0.00892 0.01090 -0.00140 129 2PZ -0.02611 -0.03997 0.01223 0.00378 0.00057 130 3S -0.03438 -0.03257 0.00460 0.02968 0.00059 131 3PX -0.00644 0.00382 -0.00161 0.00068 -0.00018 132 3PY 0.01686 0.03868 -0.01220 0.00530 -0.00081 133 3PZ -0.01704 -0.03240 0.01056 -0.00375 -0.00009 134 4XX -0.00084 -0.00039 -0.00062 -0.00129 0.00016 135 4YY 0.00208 0.00123 0.00070 -0.00013 -0.00017 136 4ZZ 0.00062 0.00178 -0.00051 -0.00080 0.00002 137 4XY -0.00167 0.00057 -0.00051 0.00095 0.00014 138 4XZ 0.00045 -0.00008 -0.00047 0.00018 0.00007 139 4YZ -0.00241 -0.00150 0.00048 -0.00172 0.00011 140 12 H 1S -0.00347 0.00705 -0.00218 -0.00576 0.00020 141 2S 0.00629 0.01145 -0.00073 -0.02544 -0.00060 142 13 H 1S 0.01400 0.00463 -0.00153 -0.00260 -0.00031 143 2S 0.01017 0.00604 -0.00415 -0.00798 0.00022 144 14 H 1S 0.01688 0.01566 0.00982 -0.04288 -0.00093 145 2S 0.02183 0.01820 0.01179 -0.05899 -0.00181 146 15 H 1S 0.02044 -0.02669 0.01720 0.03074 -0.00100 147 2S 0.02181 -0.04693 0.02465 0.05025 -0.00111 148 16 H 1S 0.04769 0.01309 0.01042 -0.02346 0.00217 149 2S 0.06140 0.01959 0.02409 -0.03952 0.00258 41 42 43 44 45 41 4YY 0.00192 42 4ZZ -0.00032 0.00092 43 4XY 0.00045 -0.00019 0.00143 44 4XZ -0.00013 0.00002 0.00011 0.00032 45 4YZ 0.00012 -0.00018 0.00018 -0.00008 0.00083 46 4 C 1S 0.00185 0.00078 -0.00387 -0.00203 -0.00115 47 2S -0.00469 -0.00199 0.00739 0.00339 0.00208 48 2PX 0.00414 0.00319 -0.01147 -0.00415 -0.00355 49 2PY 0.01274 0.00163 0.00597 -0.00177 0.00206 50 2PZ 0.00231 0.00490 -0.00251 0.00802 0.00168 51 3S -0.00857 -0.00223 0.00717 0.00177 0.00426 52 3PX 0.00471 0.00055 -0.00440 -0.00224 -0.00250 53 3PY 0.00601 0.00021 0.00274 -0.00074 0.00086 54 3PZ 0.00135 0.00271 -0.00074 0.00405 0.00102 55 4XX 0.00016 -0.00047 -0.00022 0.00001 0.00018 56 4YY 0.00049 0.00018 0.00053 0.00004 0.00021 57 4ZZ -0.00021 0.00025 -0.00047 -0.00008 -0.00040 58 4XY -0.00068 -0.00026 -0.00011 -0.00000 0.00003 59 4XZ -0.00007 0.00016 0.00033 0.00058 -0.00062 60 4YZ -0.00021 -0.00005 0.00003 0.00004 -0.00008 61 5 C 1S -0.00024 -0.00040 0.00085 0.00142 -0.00011 62 2S -0.00006 -0.00049 -0.00207 -0.00337 0.00033 63 2PX 0.00324 0.00138 0.00138 0.00387 0.00063 64 2PY 0.00121 0.00130 0.00003 0.00254 -0.00066 65 2PZ 0.00099 -0.00273 -0.00187 -0.00422 0.00021 66 3S -0.00161 -0.00085 -0.00445 -0.00378 0.00006 67 3PX 0.00217 -0.00048 0.00089 0.00086 0.00027 68 3PY 0.00055 0.00008 0.00075 0.00040 -0.00059 69 3PZ 0.00002 -0.00038 -0.00144 -0.00060 0.00113 70 4XX -0.00028 -0.00006 0.00034 0.00010 -0.00003 71 4YY 0.00003 0.00009 -0.00005 0.00031 0.00000 72 4ZZ 0.00022 -0.00011 -0.00005 -0.00024 0.00015 73 4XY -0.00017 -0.00027 0.00002 -0.00029 -0.00013 74 4XZ -0.00002 0.00010 -0.00034 0.00014 -0.00013 75 4YZ 0.00032 0.00013 0.00015 0.00009 0.00010 76 6 O 1S 0.00040 0.00021 0.00039 -0.00022 -0.00050 77 2S -0.00130 -0.00044 -0.00091 0.00067 0.00074 78 2PX 0.00434 0.00031 0.00247 0.00182 -0.00041 79 2PY 0.00237 -0.00262 0.00216 -0.00133 0.00104 80 2PZ -0.00183 0.00100 -0.00277 0.00144 -0.00097 81 3S -0.00018 -0.00131 -0.00121 0.00093 0.00428 82 3PX 0.00319 0.00033 0.00211 0.00126 -0.00087 83 3PY 0.00181 -0.00184 0.00170 -0.00133 0.00026 84 3PZ -0.00092 0.00047 -0.00217 0.00092 0.00003 85 4XX 0.00008 0.00004 0.00004 0.00007 -0.00022 86 4YY -0.00029 0.00008 -0.00013 -0.00009 -0.00015 87 4ZZ -0.00013 0.00005 -0.00001 0.00011 -0.00007 88 4XY 0.00002 0.00000 0.00015 -0.00005 -0.00007 89 4XZ 0.00006 -0.00002 -0.00002 0.00002 -0.00001 90 4YZ -0.00020 -0.00004 -0.00009 0.00007 -0.00005 91 7 O 1S -0.00001 -0.00006 -0.00010 -0.00029 -0.00008 92 2S 0.00022 0.00015 0.00036 0.00078 0.00027 93 2PX -0.00222 -0.00170 -0.00061 -0.00028 -0.00107 94 2PY -0.00152 -0.00058 -0.00043 -0.00095 -0.00020 95 2PZ 0.00054 0.00132 0.00176 0.00336 0.00024 96 3S -0.00075 0.00007 0.00056 0.00069 0.00019 97 3PX -0.00170 -0.00095 -0.00044 -0.00009 -0.00079 98 3PY -0.00157 -0.00058 -0.00061 -0.00106 -0.00004 99 3PZ -0.00006 0.00098 0.00148 0.00240 -0.00019 100 4XX 0.00004 0.00006 -0.00004 -0.00005 0.00003 101 4YY -0.00003 -0.00000 -0.00002 0.00004 -0.00004 102 4ZZ 0.00007 -0.00002 0.00001 0.00006 -0.00001 103 4XY 0.00002 -0.00006 0.00004 -0.00003 0.00001 104 4XZ -0.00008 -0.00004 -0.00002 -0.00003 -0.00002 105 4YZ 0.00001 0.00002 -0.00000 0.00006 -0.00002 106 8 H 1S -0.00082 0.00276 -0.00269 0.00469 -0.00127 107 2S 0.00038 0.00264 -0.00318 0.00338 -0.00316 108 9 H 1S 0.01292 -0.00626 0.00855 -0.00022 0.00237 109 2S 0.01185 -0.00272 0.00727 -0.00105 0.00184 110 10 C 1S 0.00160 -0.00058 0.00013 -0.00052 0.00001 111 2S -0.00269 0.00113 -0.00000 0.00102 0.00003 112 2PX -0.00500 0.00186 -0.00241 0.00251 -0.00045 113 2PY 0.00126 -0.00064 0.00156 -0.00127 0.00053 114 2PZ -0.00160 0.00043 -0.00090 0.00020 -0.00010 115 3S -0.00635 0.00157 0.00254 0.00193 0.00185 116 3PX -0.00392 0.00116 0.00063 0.00127 0.00094 117 3PY 0.00122 -0.00024 0.00082 -0.00064 -0.00024 118 3PZ -0.00161 0.00025 0.00008 0.00010 0.00048 119 4XX 0.00016 0.00009 -0.00007 0.00008 -0.00035 120 4YY 0.00003 -0.00011 -0.00000 -0.00001 0.00002 121 4ZZ 0.00003 -0.00010 -0.00004 -0.00014 0.00028 122 4XY 0.00025 -0.00002 0.00035 -0.00013 0.00029 123 4XZ 0.00004 -0.00010 -0.00034 -0.00008 0.00035 124 4YZ 0.00015 0.00010 0.00025 -0.00000 -0.00015 125 11 N 1S -0.00006 0.00011 -0.00027 -0.00001 -0.00029 126 2S 0.00013 -0.00019 0.00074 0.00005 0.00056 127 2PX 0.00041 0.00020 0.00133 0.00026 0.00098 128 2PY 0.00221 -0.00003 -0.00002 -0.00086 0.00019 129 2PZ 0.00023 -0.00055 0.00081 0.00029 -0.00042 130 3S 0.00077 -0.00061 0.00127 -0.00062 0.00195 131 3PX 0.00069 0.00005 0.00057 0.00001 0.00038 132 3PY 0.00154 0.00019 0.00008 -0.00068 0.00017 133 3PZ 0.00039 -0.00030 0.00092 0.00030 -0.00066 134 4XX -0.00017 0.00005 -0.00008 0.00012 -0.00015 135 4YY 0.00016 -0.00002 0.00009 -0.00006 -0.00002 136 4ZZ -0.00006 0.00003 -0.00003 -0.00000 0.00004 137 4XY -0.00009 0.00005 0.00003 0.00004 0.00004 138 4XZ -0.00007 -0.00001 -0.00012 0.00001 -0.00003 139 4YZ -0.00009 0.00002 0.00008 0.00005 -0.00004 140 12 H 1S -0.00039 0.00028 0.00029 0.00012 0.00040 141 2S 0.00011 0.00044 0.00058 0.00027 -0.00090 142 13 H 1S -0.00015 -0.00000 -0.00084 -0.00010 -0.00051 143 2S -0.00073 0.00024 -0.00089 0.00031 -0.00083 144 14 H 1S 0.00017 0.00018 0.00109 -0.00030 -0.00098 145 2S 0.00065 0.00042 0.00108 -0.00002 -0.00226 146 15 H 1S -0.00048 -0.00040 0.00015 -0.00023 0.00099 147 2S -0.00034 -0.00126 -0.00118 -0.00094 0.00213 148 16 H 1S -0.00504 0.00058 -0.00292 0.00038 -0.00108 149 2S -0.00666 0.00047 -0.00351 0.00055 -0.00310 46 47 48 49 50 46 4 C 1S 2.05356 47 2S -0.05505 0.31370 48 2PX -0.00319 0.00001 0.39931 49 2PY -0.00036 0.00324 0.00039 0.39697 50 2PZ -0.00249 0.00582 0.01274 -0.01711 0.40417 51 3S -0.23488 0.34349 0.01167 0.01314 -0.06918 52 3PX 0.00689 -0.00048 0.19385 0.01922 -0.00193 53 3PY -0.01328 0.01162 0.01442 0.18121 -0.00580 54 3PZ 0.01932 -0.00906 -0.01191 0.00949 0.19863 55 4XX -0.01633 -0.00355 -0.00580 -0.00827 -0.00134 56 4YY -0.01389 -0.00769 -0.00866 0.01631 0.00249 57 4ZZ -0.01751 -0.00003 0.01487 -0.00711 0.00127 58 4XY 0.00014 -0.00023 -0.00215 -0.01375 -0.00736 59 4XZ -0.00237 0.00546 -0.00569 -0.00492 0.01618 60 4YZ 0.00276 -0.00518 -0.00605 -0.00351 -0.00197 61 5 C 1S 0.01200 -0.01951 -0.04794 0.00319 0.06040 62 2S -0.02368 0.03804 0.10659 -0.00524 -0.13275 63 2PX 0.02528 -0.05094 -0.06846 0.01425 0.13082 64 2PY 0.02438 -0.04628 -0.04648 -0.00748 0.09471 65 2PZ -0.04491 0.08898 0.16722 0.02932 -0.18099 66 3S 0.01063 0.00504 0.12112 -0.05975 -0.12650 67 3PX -0.00570 0.00152 -0.00447 0.01466 0.02513 68 3PY -0.00786 0.00666 -0.00211 0.00568 0.00057 69 3PZ 0.01175 -0.01037 0.02016 -0.01761 -0.02574 70 4XX -0.00077 0.00155 -0.01073 0.00300 -0.00248 71 4YY 0.00412 -0.00766 -0.00747 -0.00777 0.01201 72 4ZZ -0.00655 0.01102 0.01350 0.00868 -0.00311 73 4XY -0.00418 0.00786 0.00814 -0.00481 -0.01499 74 4XZ 0.00520 -0.00928 -0.00127 -0.00814 0.00995 75 4YZ 0.00214 -0.00408 -0.00495 0.00908 0.00474 76 6 O 1S -0.00369 0.00896 0.00732 0.00702 -0.01371 77 2S 0.00991 -0.02202 -0.02029 -0.02552 0.03513 78 2PX 0.00728 -0.01476 -0.01896 -0.00697 0.01262 79 2PY -0.02874 0.05334 0.03937 0.04093 -0.08772 80 2PZ 0.02118 -0.04639 -0.01771 -0.07444 0.03104 81 3S 0.01281 -0.03239 -0.03695 -0.01870 0.07483 82 3PX 0.00771 -0.01237 -0.01729 -0.00778 0.00706 83 3PY -0.02351 0.04402 0.03561 0.03487 -0.07921 84 3PZ 0.01616 -0.03777 -0.01302 -0.06333 0.02991 85 4XX 0.00052 -0.00115 0.00047 -0.00534 0.00212 86 4YY 0.00026 0.00001 0.00067 -0.00310 -0.00297 87 4ZZ -0.00043 0.00070 -0.00219 0.00234 -0.00004 88 4XY -0.00060 0.00133 -0.00134 0.00416 -0.00045 89 4XZ -0.00016 0.00046 0.00203 -0.00024 -0.00186 90 4YZ 0.00002 -0.00036 -0.00062 -0.00511 0.00221 91 7 O 1S -0.00147 0.00371 0.00816 -0.00365 -0.00660 92 2S 0.00371 -0.00878 -0.01986 0.00956 0.01955 93 2PX -0.00891 0.02491 0.01996 -0.02176 -0.05480 94 2PY -0.01856 0.02820 0.02257 -0.00148 -0.05355 95 2PZ 0.02386 -0.04229 -0.08940 0.00043 0.06663 96 3S 0.00207 -0.00500 -0.03241 0.01164 0.00948 97 3PX -0.00407 0.01383 0.01027 -0.01764 -0.03316 98 3PY -0.01304 0.02308 0.02147 -0.00328 -0.05028 99 3PZ 0.01464 -0.02720 -0.06969 0.00158 0.04748 100 4XX 0.00028 -0.00107 0.00028 -0.00079 0.00165 101 4YY 0.00029 0.00003 0.00008 -0.00083 0.00119 102 4ZZ -0.00018 0.00034 0.00078 0.00052 -0.00001 103 4XY -0.00067 0.00129 0.00076 0.00101 -0.00172 104 4XZ -0.00032 0.00104 0.00051 0.00044 0.00001 105 4YZ 0.00035 -0.00084 -0.00087 -0.00041 0.00053 106 8 H 1S -0.05954 0.11519 0.12585 -0.06910 0.22260 107 2S -0.01489 0.03085 0.09465 -0.06662 0.17613 108 9 H 1S 0.00997 -0.02109 0.03261 0.05287 0.00810 109 2S 0.01216 -0.02175 0.05492 0.08486 0.01271 110 10 C 1S 0.00273 -0.00692 0.01250 -0.00362 0.00129 111 2S -0.00632 0.01498 -0.02503 0.00782 -0.00165 112 2PX -0.01191 0.02610 -0.04548 0.01080 -0.00551 113 2PY 0.00432 -0.01150 0.01686 0.00287 0.00357 114 2PZ -0.00462 0.01063 -0.01669 0.00138 -0.00242 115 3S -0.01643 0.03470 -0.10982 0.01807 -0.01639 116 3PX -0.00958 0.02161 -0.05326 -0.00124 -0.01359 117 3PY 0.00482 -0.00952 0.01744 -0.00965 0.00379 118 3PZ -0.00419 0.00828 -0.01881 -0.00331 -0.00604 119 4XX 0.00017 -0.00031 0.00092 -0.00086 0.00066 120 4YY 0.00014 -0.00086 0.00130 0.00007 0.00007 121 4ZZ 0.00006 -0.00020 0.00080 0.00022 -0.00058 122 4XY -0.00000 -0.00008 -0.00019 -0.00146 -0.00099 123 4XZ -0.00001 0.00008 0.00092 -0.00067 -0.00153 124 4YZ 0.00007 0.00020 -0.00036 -0.00057 0.00050 125 11 N 1S 0.00019 0.00084 0.00051 0.00386 0.00138 126 2S -0.00079 -0.00100 -0.00250 -0.00741 -0.00291 127 2PX 0.00081 0.00037 0.00088 -0.00908 -0.00382 128 2PY 0.00307 -0.00131 0.01050 -0.00236 -0.00118 129 2PZ -0.00154 -0.00348 -0.00347 -0.00587 -0.00041 130 3S 0.00166 -0.00698 0.00803 -0.03068 -0.01000 131 3PX 0.00265 -0.00355 0.00907 -0.00608 0.00037 132 3PY 0.00240 -0.00029 0.00909 -0.00721 -0.00215 133 3PZ 0.00008 -0.00490 0.00214 -0.00470 0.00243 134 4XX -0.00054 0.00079 -0.00168 0.00112 0.00036 135 4YY 0.00016 -0.00037 0.00086 -0.00008 0.00008 136 4ZZ -0.00017 0.00047 -0.00044 0.00051 -0.00008 137 4XY -0.00014 0.00043 -0.00079 -0.00051 -0.00022 138 4XZ -0.00017 0.00032 -0.00048 0.00066 0.00001 139 4YZ -0.00013 0.00006 -0.00067 -0.00060 0.00008 140 12 H 1S 0.00028 0.00112 -0.00024 -0.00125 -0.00041 141 2S 0.00104 -0.00068 0.00387 0.00381 0.00561 142 13 H 1S -0.00056 0.00108 -0.00110 0.00620 0.00195 143 2S -0.00113 0.00319 -0.00540 0.01105 0.00361 144 14 H 1S 0.00104 -0.00167 0.00149 0.00313 0.00623 145 2S 0.00291 -0.00528 0.01038 0.00099 0.01181 146 15 H 1S 0.00047 -0.00312 0.00341 0.00473 -0.00195 147 2S 0.00086 -0.00566 0.02027 0.00265 -0.00893 148 16 H 1S 0.00539 -0.01398 0.00101 -0.04242 -0.01280 149 2S 0.00543 -0.01010 0.00250 -0.06556 -0.02482 51 52 53 54 55 51 3S 0.53146 52 3PX 0.00174 0.10611 53 3PY 0.03747 0.01808 0.09056 54 3PZ -0.07903 -0.01337 -0.00104 0.11187 55 4XX -0.00290 -0.00242 -0.00378 -0.00133 0.00120 56 4YY -0.00697 -0.00389 0.00677 0.00255 -0.00035 57 4ZZ -0.00111 0.00659 -0.00281 0.00054 -0.00019 58 4XY 0.00125 -0.00256 -0.00617 -0.00365 0.00022 59 4XZ 0.00189 -0.00158 -0.00179 0.00681 -0.00013 60 4YZ -0.00355 -0.00260 -0.00115 -0.00100 0.00019 61 5 C 1S -0.00573 -0.00595 0.00485 0.01810 -0.00072 62 2S 0.01211 0.02602 -0.00857 -0.04436 0.00061 63 2PX -0.05119 -0.03391 0.00761 0.06033 0.00721 64 2PY -0.08458 -0.02561 -0.00784 0.04183 0.00008 65 2PZ 0.10820 0.09184 0.01193 -0.09624 0.00064 66 3S -0.00498 0.04418 -0.02939 -0.05261 0.00144 67 3PX 0.01911 0.00698 0.01154 0.00108 0.00253 68 3PY 0.03174 0.00143 0.00603 -0.01233 0.00041 69 3PZ -0.04960 0.00041 -0.01923 0.00066 0.00261 70 4XX 0.00019 -0.00376 0.00072 -0.00094 0.00002 71 4YY -0.01636 -0.00461 -0.00486 0.00758 0.00021 72 4ZZ 0.02580 0.00846 0.00684 -0.00609 -0.00061 73 4XY 0.02346 0.00600 0.00044 -0.01249 0.00017 74 4XZ -0.01917 -0.00027 -0.00444 0.00688 0.00022 75 4YZ -0.00683 -0.00363 0.00254 0.00406 -0.00023 76 6 O 1S -0.01629 0.00719 -0.00568 -0.00100 -0.00090 77 2S 0.03146 -0.01887 0.00958 0.00366 0.00195 78 2PX -0.02990 -0.01666 -0.00407 0.00758 0.00466 79 2PY 0.24923 0.04044 0.05209 -0.09540 0.00506 80 2PZ -0.11140 -0.04240 -0.06946 0.02382 0.00049 81 3S 0.02968 -0.02432 0.02050 0.02665 0.00512 82 3PX -0.02798 -0.01272 -0.00726 0.00496 0.00293 83 3PY 0.18154 0.03153 0.03949 -0.07569 0.00270 84 3PZ -0.08092 -0.02918 -0.05128 0.02021 0.00126 85 4XX 0.00008 0.00091 -0.00222 -0.00041 0.00019 86 4YY -0.00745 -0.00086 -0.00265 0.00096 -0.00037 87 4ZZ 0.00120 -0.00205 -0.00036 -0.00049 -0.00019 88 4XY 0.00073 0.00056 0.00171 0.00001 -0.00034 89 4XZ 0.00021 0.00060 0.00006 -0.00059 0.00019 90 4YZ 0.00553 0.00094 -0.00035 -0.00074 0.00027 91 7 O 1S -0.00198 0.00240 -0.00169 0.00099 -0.00009 92 2S 0.00057 -0.00369 0.00286 0.00202 0.00044 93 2PX 0.02377 0.03784 -0.01001 -0.04646 0.00094 94 2PY 0.18039 0.01269 0.02629 -0.07666 0.00208 95 2PZ -0.20177 -0.05685 -0.02613 0.08930 0.00773 96 3S -0.01407 -0.00818 -0.00396 -0.00115 -0.00169 97 3PX 0.01533 0.02221 -0.00652 -0.02792 0.00103 98 3PY 0.12407 0.01173 0.01573 -0.05755 0.00086 99 3PZ -0.13798 -0.04083 -0.01755 0.06120 0.00419 100 4XX 0.00021 -0.00125 0.00012 0.00160 -0.00015 101 4YY 0.00500 0.00049 0.00080 -0.00152 0.00009 102 4ZZ -0.00377 0.00069 -0.00017 0.00134 0.00038 103 4XY -0.00219 0.00113 -0.00026 0.00021 -0.00009 104 4XZ 0.00569 0.00131 0.00098 -0.00222 -0.00032 105 4YZ -0.00094 -0.00075 -0.00020 0.00011 0.00027 106 8 H 1S 0.08361 0.05604 -0.02287 0.09624 -0.00249 107 2S -0.01941 0.04455 -0.02781 0.07984 -0.00147 108 9 H 1S -0.04099 0.03060 0.03374 0.00895 -0.00227 109 2S -0.03670 0.04064 0.04389 0.00997 -0.00334 110 10 C 1S -0.01079 0.00792 -0.00198 -0.00189 0.00085 111 2S 0.02085 -0.01585 0.00522 0.00351 -0.00182 112 2PX 0.07715 -0.04317 0.00432 0.00707 -0.00429 113 2PY -0.01677 0.01245 0.00587 -0.00125 0.00187 114 2PZ 0.02107 -0.01048 0.00244 -0.00259 -0.00268 115 3S 0.07046 -0.06772 0.00746 0.00012 -0.00192 116 3PX 0.05729 -0.03914 -0.00239 -0.00169 -0.00211 117 3PY -0.02312 0.01226 -0.00364 0.00030 0.00080 118 3PZ 0.02539 -0.01300 -0.00079 -0.00472 -0.00123 119 4XX -0.00100 0.00074 -0.00038 0.00025 -0.00020 120 4YY 0.00001 0.00038 -0.00031 -0.00042 0.00020 121 4ZZ -0.00088 0.00077 0.00049 -0.00016 0.00015 122 4XY 0.00037 -0.00018 -0.00136 -0.00098 0.00017 123 4XZ 0.00142 0.00000 -0.00033 -0.00045 0.00008 124 4YZ -0.00351 0.00128 -0.00018 0.00034 -0.00011 125 11 N 1S -0.00873 0.00384 0.00451 0.00319 -0.00031 126 2S 0.01630 -0.00767 -0.00925 -0.00622 0.00067 127 2PX -0.01405 0.00684 -0.00957 0.00099 0.00090 128 2PY -0.05067 0.02138 0.00415 0.00332 0.00050 129 2PZ 0.03940 -0.01730 -0.01249 -0.01313 0.00053 130 3S 0.03053 -0.00916 -0.02480 -0.01589 0.00172 131 3PX -0.01478 0.00921 -0.00480 0.00118 0.00054 132 3PY -0.04006 0.01798 0.00138 0.00319 0.00005 133 3PZ 0.02650 -0.01032 -0.00950 -0.00826 0.00035 134 4XX 0.00272 -0.00170 0.00052 0.00025 -0.00018 135 4YY -0.00294 0.00136 0.00014 -0.00001 0.00009 136 4ZZ -0.00141 0.00053 0.00064 0.00068 -0.00004 137 4XY 0.00022 -0.00039 -0.00048 0.00010 -0.00000 138 4XZ 0.00149 -0.00079 0.00054 -0.00011 -0.00011 139 4YZ 0.00223 -0.00105 -0.00080 -0.00045 -0.00003 140 12 H 1S -0.00793 0.00405 0.00001 0.00405 0.00003 141 2S -0.01646 0.00835 0.00384 0.00620 -0.00058 142 13 H 1S 0.00250 -0.00227 0.00655 0.00092 -0.00067 143 2S 0.00453 -0.00413 0.00896 0.00363 -0.00115 144 14 H 1S -0.02075 0.00895 0.00505 0.00112 -0.00040 145 2S -0.03287 0.01591 0.00374 0.00446 -0.00056 146 15 H 1S 0.00766 -0.00256 0.00270 -0.00075 0.00152 147 2S 0.02313 0.00317 0.00223 -0.00869 0.00229 148 16 H 1S -0.02696 0.00285 -0.02484 -0.00815 -0.00103 149 2S -0.02926 0.00350 -0.03148 -0.01156 -0.00058 56 57 58 59 60 56 4YY 0.00160 57 4ZZ -0.00054 0.00117 58 4XY -0.00041 0.00008 0.00108 59 4XZ -0.00013 0.00009 -0.00031 0.00183 60 4YZ 0.00012 -0.00015 0.00018 0.00000 0.00058 61 5 C 1S 0.00255 -0.00401 -0.00164 0.00583 0.00192 62 2S -0.00593 0.00721 0.00352 -0.01231 -0.00361 63 2PX 0.00453 -0.00718 -0.00260 0.00381 0.00329 64 2PY 0.00346 -0.00325 0.00293 0.00572 -0.00334 65 2PZ -0.00531 0.00100 0.00399 -0.01090 -0.00488 66 3S -0.00764 0.00688 0.00481 -0.01088 -0.00072 67 3PX 0.00115 -0.00345 -0.00080 0.00142 0.00041 68 3PY 0.00057 -0.00184 0.00095 0.00167 -0.00108 69 3PZ -0.00125 -0.00024 0.00266 -0.00488 -0.00165 70 4XX 0.00038 -0.00057 0.00011 0.00023 -0.00010 71 4YY 0.00019 -0.00012 0.00020 0.00053 0.00017 72 4ZZ -0.00015 0.00015 -0.00049 0.00009 -0.00023 73 4XY -0.00065 -0.00009 0.00030 -0.00013 0.00025 74 4XZ -0.00016 0.00028 0.00005 0.00032 0.00030 75 4YZ 0.00080 -0.00036 -0.00038 0.00005 -0.00012 76 6 O 1S -0.00016 -0.00002 0.00014 0.00029 -0.00028 77 2S 0.00007 -0.00019 0.00006 0.00013 0.00073 78 2PX -0.00024 -0.00237 0.00249 -0.00057 0.00297 79 2PY -0.00032 -0.00711 -0.00310 -0.00223 0.00638 80 2PZ 0.00380 -0.00360 0.00614 0.00240 -0.00760 81 3S -0.00013 -0.00155 -0.00187 -0.00246 0.00363 82 3PX 0.00022 -0.00176 0.00118 0.00051 0.00182 83 3PY -0.00073 -0.00416 -0.00178 -0.00179 0.00359 84 3PZ 0.00172 -0.00215 0.00410 0.00128 -0.00450 85 4XX -0.00018 -0.00000 0.00000 0.00043 0.00007 86 4YY -0.00031 0.00065 0.00029 -0.00012 -0.00031 87 4ZZ 0.00057 -0.00047 0.00017 0.00020 -0.00029 88 4XY 0.00017 0.00000 -0.00031 0.00025 -0.00013 89 4XZ -0.00021 0.00000 0.00025 -0.00022 0.00011 90 4YZ -0.00031 0.00008 -0.00011 0.00023 0.00067 91 7 O 1S -0.00032 0.00032 0.00022 -0.00013 -0.00004 92 2S 0.00096 -0.00046 -0.00083 0.00030 0.00029 93 2PX -0.00132 -0.00376 0.00553 0.00051 -0.00252 94 2PY -0.00087 -0.00404 0.00308 0.00030 -0.00176 95 2PZ 0.00249 -0.00290 0.00028 -0.00349 0.00275 96 3S 0.00182 -0.00089 0.00068 0.00125 -0.00218 97 3PX -0.00115 -0.00196 0.00323 0.00008 -0.00073 98 3PY -0.00097 -0.00228 0.00245 -0.00046 -0.00157 99 3PZ 0.00209 -0.00193 0.00026 -0.00113 0.00161 100 4XX -0.00011 0.00043 -0.00033 -0.00001 0.00025 101 4YY 0.00002 -0.00023 0.00011 0.00023 0.00000 102 4ZZ -0.00005 -0.00014 0.00002 -0.00026 0.00014 103 4XY -0.00001 0.00004 -0.00005 -0.00009 0.00002 104 4XZ 0.00007 -0.00010 0.00006 0.00035 -0.00016 105 4YZ 0.00003 -0.00018 0.00015 -0.00007 -0.00004 106 8 H 1S -0.00670 0.00723 -0.00316 0.01148 -0.00447 107 2S -0.00473 0.00635 -0.00263 0.01022 -0.00278 108 9 H 1S 0.00585 -0.00062 0.00133 -0.00140 0.00011 109 2S 0.00542 0.00010 -0.00237 -0.00161 -0.00100 110 10 C 1S -0.00092 0.00027 -0.00059 0.00018 -0.00026 111 2S 0.00179 -0.00062 0.00108 -0.00027 0.00050 112 2PX 0.00383 -0.00161 0.00361 -0.00213 0.00105 113 2PY -0.00169 0.00012 -0.00073 0.00049 -0.00033 114 2PZ 0.00166 0.00036 0.00076 0.00179 0.00071 115 3S 0.00400 -0.00427 0.00256 -0.00091 0.00165 116 3PX 0.00243 -0.00197 0.00243 -0.00154 0.00100 117 3PY -0.00110 0.00073 -0.00031 0.00076 -0.00038 118 3PZ 0.00078 -0.00032 0.00076 0.00043 0.00050 119 4XX 0.00007 0.00015 -0.00003 0.00030 0.00004 120 4YY -0.00018 -0.00001 -0.00006 -0.00003 -0.00003 121 4ZZ -0.00006 -0.00004 0.00001 -0.00025 -0.00004 122 4XY -0.00008 -0.00011 -0.00010 -0.00024 -0.00012 123 4XZ 0.00003 -0.00008 0.00013 -0.00057 -0.00007 124 4YZ 0.00007 0.00013 -0.00016 0.00038 0.00004 125 11 N 1S 0.00035 0.00021 0.00008 0.00014 0.00017 126 2S -0.00069 -0.00041 -0.00032 -0.00021 -0.00037 127 2PX -0.00042 0.00012 -0.00095 -0.00058 -0.00048 128 2PY 0.00035 0.00068 -0.00085 -0.00058 -0.00018 129 2PZ -0.00114 -0.00072 -0.00026 0.00041 -0.00033 130 3S -0.00201 -0.00057 0.00010 -0.00172 -0.00099 131 3PX -0.00033 0.00034 -0.00057 -0.00020 -0.00026 132 3PY 0.00037 0.00079 -0.00039 -0.00039 -0.00006 133 3PZ -0.00096 -0.00032 -0.00031 0.00073 -0.00024 134 4XX 0.00013 -0.00003 0.00010 0.00009 0.00007 135 4YY -0.00006 0.00005 -0.00011 0.00005 -0.00003 136 4ZZ 0.00006 0.00003 0.00001 0.00002 0.00002 137 4XY 0.00002 -0.00002 0.00001 -0.00006 -0.00000 138 4XZ 0.00008 -0.00002 0.00009 -0.00002 0.00003 139 4YZ -0.00004 -0.00001 -0.00001 0.00013 0.00001 140 12 H 1S 0.00008 0.00023 -0.00013 0.00011 -0.00000 141 2S 0.00030 0.00074 -0.00048 0.00157 0.00027 142 13 H 1S 0.00056 -0.00001 0.00050 0.00017 0.00030 143 2S 0.00105 -0.00006 0.00061 0.00041 0.00054 144 14 H 1S -0.00015 0.00089 -0.00093 0.00308 0.00037 145 2S -0.00038 0.00163 -0.00134 0.00421 0.00056 146 15 H 1S -0.00090 -0.00083 0.00034 -0.00196 -0.00038 147 2S -0.00196 -0.00070 0.00032 -0.00364 -0.00064 148 16 H 1S 0.00254 0.00093 0.00196 -0.00128 0.00438 149 2S -0.00102 0.00275 0.00342 0.00043 0.00411 61 62 63 64 65 61 5 C 1S 2.05401 62 2S -0.07572 0.37101 63 2PX -0.00283 0.00326 0.37623 64 2PY 0.01212 -0.02608 -0.02557 0.34467 65 2PZ -0.00598 0.01656 -0.07321 -0.01677 0.38467 66 3S -0.11584 0.22520 -0.04664 -0.02559 0.06356 67 3PX 0.04100 -0.06455 0.06973 0.03655 0.06382 68 3PY -0.00701 0.00885 0.04789 0.08027 -0.00007 69 3PZ -0.04162 0.06871 0.04697 0.00982 0.07968 70 4XX -0.01260 -0.00976 0.00886 0.00211 0.00596 71 4YY -0.01132 -0.01423 -0.01299 0.01651 -0.00027 72 4ZZ -0.01238 -0.01149 -0.01142 -0.00924 0.00429 73 4XY 0.00192 -0.00608 -0.00099 -0.00590 0.01214 74 4XZ 0.00355 -0.01020 -0.00747 0.00870 0.00074 75 4YZ 0.00063 -0.00048 0.00716 -0.00938 -0.00883 76 6 O 1S 0.00571 -0.00455 0.01020 -0.02614 0.00935 77 2S -0.00958 0.00618 -0.02273 0.06695 -0.02712 78 2PX -0.03956 0.08026 0.00420 0.19954 0.01599 79 2PY 0.06617 -0.14012 0.17278 -0.23995 0.11974 80 2PZ -0.00423 0.01058 0.04213 0.08769 0.03343 81 3S 0.01310 -0.04684 0.00055 0.00323 -0.00844 82 3PX -0.02050 0.03880 0.00898 0.10700 0.01092 83 3PY 0.03383 -0.06791 0.09015 -0.13511 0.07846 84 3PZ -0.00204 0.00535 0.02304 0.05933 0.01313 85 4XX 0.00111 -0.00203 0.00782 0.00068 -0.00239 86 4YY -0.00753 0.01444 -0.01337 0.00880 -0.00718 87 4ZZ 0.00236 -0.00390 0.00393 0.00220 0.00280 88 4XY 0.00532 -0.00896 -0.00386 -0.00780 0.00048 89 4XZ -0.00162 0.00399 -0.00040 0.00623 0.00509 90 4YZ 0.00342 -0.00642 0.00494 -0.00910 -0.00571 91 7 O 1S 0.01401 -0.01729 -0.03917 0.01840 0.02944 92 2S -0.02374 0.02833 0.08848 -0.04203 -0.06529 93 2PX 0.08385 -0.18394 -0.07744 0.20970 0.29048 94 2PY -0.04897 0.11139 0.20495 0.11843 -0.05815 95 2PZ -0.05581 0.11894 0.29224 -0.06204 0.05571 96 3S -0.02063 -0.02112 0.00706 0.01902 -0.02874 97 3PX 0.04710 -0.09394 -0.02173 0.10936 0.16104 98 3PY -0.03232 0.06667 0.10722 0.07390 -0.02049 99 3PZ -0.02757 0.05266 0.16087 -0.02011 0.03629 100 4XX -0.00299 0.00851 -0.00422 -0.01380 -0.01782 101 4YY 0.00268 -0.00269 0.00428 0.00990 0.00029 102 4ZZ 0.00124 0.00050 0.01045 -0.00281 0.01207 103 4XY 0.00482 -0.00897 -0.00917 -0.00462 0.01039 104 4XZ 0.00604 -0.01169 -0.01197 0.00980 0.00158 105 4YZ -0.00353 0.00681 0.01298 0.00503 0.00045 106 8 H 1S 0.00926 -0.02435 0.01965 0.02397 -0.02955 107 2S 0.01018 -0.02607 0.01704 0.03803 -0.04815 108 9 H 1S 0.00090 -0.00025 0.00665 0.00329 0.00780 109 2S 0.00175 0.00029 0.00391 -0.00251 0.01832 110 10 C 1S -0.00094 0.00213 -0.00050 0.00014 0.00315 111 2S 0.00212 -0.00461 0.00074 0.00032 -0.00656 112 2PX 0.00229 -0.00510 -0.00165 -0.00112 -0.00824 113 2PY -0.00160 0.00334 -0.00027 0.00180 0.00509 114 2PZ 0.00363 -0.00996 0.00345 -0.00141 -0.01235 115 3S 0.00589 -0.01649 0.01868 -0.00706 -0.03060 116 3PX 0.00150 -0.00532 0.00388 -0.00538 -0.01089 117 3PY -0.00233 0.00460 -0.00350 0.00855 0.00380 118 3PZ 0.00301 -0.00690 0.00326 -0.00417 -0.00756 119 4XX 0.00032 -0.00079 0.00079 0.00069 -0.00077 120 4YY -0.00015 0.00047 -0.00027 -0.00019 0.00060 121 4ZZ -0.00029 0.00082 -0.00090 -0.00061 0.00102 122 4XY -0.00052 0.00113 -0.00023 0.00018 0.00119 123 4XZ -0.00059 0.00165 -0.00153 -0.00108 0.00203 124 4YZ 0.00038 -0.00110 0.00109 0.00072 -0.00130 125 11 N 1S 0.00045 -0.00119 0.00028 -0.00054 -0.00147 126 2S -0.00104 0.00237 -0.00021 0.00102 0.00228 127 2PX -0.00115 0.00308 -0.00052 0.00001 0.00395 128 2PY -0.00048 0.00211 -0.00060 -0.00130 0.00391 129 2PZ -0.00055 0.00168 0.00134 0.00339 0.00056 130 3S -0.00394 0.01070 -0.00605 0.00431 0.01454 131 3PX -0.00003 0.00137 -0.00008 0.00192 0.00453 132 3PY -0.00067 0.00174 -0.00148 -0.00031 0.00302 133 3PZ -0.00051 0.00101 0.00160 0.00432 0.00017 134 4XX 0.00019 -0.00059 0.00022 0.00005 -0.00104 135 4YY -0.00014 0.00018 0.00004 -0.00004 0.00007 136 4ZZ -0.00002 -0.00014 -0.00007 -0.00028 -0.00035 137 4XY 0.00004 0.00004 -0.00009 0.00010 0.00009 138 4XZ 0.00007 -0.00015 -0.00011 -0.00019 -0.00026 139 4YZ 0.00012 -0.00033 0.00030 0.00034 -0.00043 140 12 H 1S 0.00003 -0.00067 0.00013 -0.00060 -0.00052 141 2S 0.00137 -0.00447 0.00293 0.00198 -0.00587 142 13 H 1S 0.00085 -0.00203 0.00024 -0.00049 -0.00238 143 2S 0.00200 -0.00473 0.00197 -0.00097 -0.00533 144 14 H 1S 0.00308 -0.00865 0.00672 0.00279 -0.01009 145 2S 0.00329 -0.01000 0.00839 0.00507 -0.01254 146 15 H 1S -0.00270 0.00763 -0.00541 -0.00145 0.00903 147 2S -0.00431 0.01233 -0.01085 -0.01427 0.01890 148 16 H 1S -0.00545 0.01092 -0.02272 0.00439 -0.01379 149 2S -0.00482 0.01081 -0.03991 0.01153 -0.00568 66 67 68 69 70 66 3S 0.19647 67 3PX -0.04316 0.05650 68 3PY 0.00237 0.01589 0.05332 69 3PZ 0.04590 0.01086 0.00025 0.06245 70 4XX -0.00913 0.00336 0.00305 0.00246 0.00346 71 4YY -0.00761 0.00312 -0.00581 0.00059 -0.00159 72 4ZZ -0.00370 -0.00058 0.00221 -0.00936 -0.00049 73 4XY 0.00422 0.00351 0.00594 -0.00458 -0.00041 74 4XZ -0.00129 0.00198 -0.00503 0.00082 -0.00004 75 4YZ -0.00669 -0.00266 -0.00241 0.00079 -0.00065 76 6 O 1S 0.01960 -0.02086 0.01725 0.00909 0.00148 77 2S -0.05657 0.04589 -0.04034 -0.01741 -0.00310 78 2PX 0.07879 0.03827 0.03437 0.02560 -0.03043 79 2PY -0.07806 0.09769 -0.00466 -0.03568 -0.00928 80 2PZ -0.04792 -0.00367 0.02603 0.07499 -0.00701 81 3S -0.09011 0.07673 -0.09078 -0.01485 -0.00427 82 3PX 0.03722 0.02480 0.01596 0.01766 -0.02034 83 3PY -0.03257 0.05716 0.00876 -0.02863 -0.00784 84 3PZ -0.02776 -0.00198 0.01168 0.04814 -0.00685 85 4XX -0.00078 0.00159 0.00316 -0.00056 0.00020 86 4YY 0.01029 -0.00834 0.00104 0.00056 0.00027 87 4ZZ -0.00530 0.00078 0.00295 0.00161 -0.00017 88 4XY -0.00664 -0.00121 -0.00206 -0.00242 0.00125 89 4XZ 0.00540 0.00141 0.00148 0.00222 -0.00103 90 4YZ -0.00103 0.00150 -0.00142 -0.00470 -0.00018 91 7 O 1S 0.02129 -0.00102 -0.00104 0.00197 -0.00594 92 2S -0.06676 -0.01175 0.00964 0.00495 0.00963 93 2PX -0.08372 0.09943 0.04737 0.03738 0.02588 94 2PY 0.06379 0.02601 0.16166 -0.01917 0.01345 95 2PZ 0.05027 0.04784 -0.04008 0.13951 0.01548 96 3S -0.10625 -0.01806 0.01463 0.00662 0.01458 97 3PX -0.04165 0.05853 0.02861 0.02314 0.01673 98 3PY 0.04235 0.01394 0.10163 -0.01307 0.00965 99 3PZ 0.01876 0.02935 -0.02704 0.08421 0.01140 100 4XX 0.00560 -0.00714 -0.00490 -0.00500 -0.00200 101 4YY -0.00033 0.00341 0.00544 -0.00158 0.00029 102 4ZZ 0.00211 0.00532 -0.00168 0.00590 0.00071 103 4XY -0.00433 0.00125 -0.00534 0.00094 0.00005 104 4XZ -0.00670 0.00072 0.00267 -0.00486 0.00019 105 4YZ 0.00303 0.00227 0.00442 0.00352 0.00073 106 8 H 1S -0.02438 0.00605 0.00247 -0.01483 -0.00457 107 2S -0.02315 0.00085 0.00089 -0.01089 -0.00351 108 9 H 1S -0.00669 0.00669 0.00231 -0.00240 -0.00076 109 2S -0.00671 0.00957 -0.00018 -0.00294 -0.00139 110 10 C 1S 0.00390 0.00126 0.00015 0.00069 -0.00059 111 2S -0.00915 -0.00152 -0.00094 -0.00242 0.00132 112 2PX -0.00857 -0.00774 0.00025 0.00092 0.00189 113 2PY 0.00585 0.00087 0.00135 0.00203 -0.00130 114 2PZ -0.01990 -0.00261 0.00173 -0.00763 0.00182 115 3S -0.03039 -0.00233 -0.00065 -0.00269 0.00257 116 3PX -0.00848 -0.00401 0.00034 0.00032 0.00177 117 3PY 0.00684 -0.00019 0.00222 0.00228 -0.00122 118 3PZ -0.01118 -0.00084 0.00120 -0.00411 0.00187 119 4XX -0.00079 0.00030 0.00039 -0.00067 -0.00002 120 4YY 0.00084 0.00015 0.00003 0.00024 -0.00007 121 4ZZ 0.00102 -0.00034 -0.00036 0.00049 -0.00000 122 4XY 0.00134 0.00056 0.00014 0.00083 -0.00015 123 4XZ 0.00209 -0.00041 -0.00057 0.00105 -0.00005 124 4YZ -0.00146 0.00036 0.00025 -0.00084 0.00004 125 11 N 1S -0.00162 -0.00133 -0.00096 -0.00120 0.00026 126 2S 0.00285 0.00268 0.00194 0.00228 -0.00045 127 2PX 0.00618 0.00091 0.00010 0.00351 -0.00027 128 2PY 0.00327 0.00238 -0.00507 -0.00136 -0.00016 129 2PZ -0.00132 0.00697 0.00428 0.00020 -0.00078 130 3S 0.01549 0.00510 0.00463 0.00901 -0.00179 131 3PX 0.00442 0.00171 0.00017 0.00195 -0.00080 132 3PY 0.00374 0.00038 -0.00335 -0.00088 0.00000 133 3PZ -0.00007 0.00521 0.00400 0.00017 -0.00105 134 4XX -0.00098 -0.00018 0.00006 -0.00046 0.00012 135 4YY 0.00019 0.00022 -0.00016 -0.00015 -0.00002 136 4ZZ -0.00019 -0.00057 -0.00014 -0.00004 0.00010 137 4XY 0.00015 0.00002 -0.00005 0.00018 0.00002 138 4XZ -0.00049 -0.00012 -0.00009 -0.00023 0.00006 139 4YZ -0.00052 0.00017 0.00040 -0.00010 -0.00000 140 12 H 1S 0.00112 -0.00269 0.00008 0.00107 0.00021 141 2S -0.00416 -0.00153 0.00062 -0.00330 0.00017 142 13 H 1S -0.00357 -0.00068 -0.00100 -0.00233 0.00030 143 2S -0.00676 -0.00136 -0.00116 -0.00358 0.00061 144 14 H 1S -0.01344 0.00135 0.00155 -0.00725 0.00056 145 2S -0.01228 0.00159 0.00192 -0.00912 0.00027 146 15 H 1S 0.01167 -0.00070 -0.00096 0.00593 -0.00074 147 2S 0.01952 -0.00099 -0.00259 0.00639 0.00009 148 16 H 1S 0.03764 -0.01116 -0.00516 -0.01254 -0.00024 149 2S 0.04087 -0.01545 -0.00493 -0.01024 0.00243 71 72 73 74 75 71 4YY 0.00506 72 4ZZ -0.00126 0.00381 73 4XY -0.00158 0.00257 0.00378 74 4XZ 0.00231 -0.00139 -0.00109 0.00283 75 4YZ 0.00022 -0.00002 -0.00097 -0.00121 0.00248 76 6 O 1S -0.00845 0.00409 0.00621 -0.00386 0.00268 77 2S 0.01928 -0.00912 -0.01367 0.00861 -0.00587 78 2PX 0.03212 -0.00834 0.00337 0.00373 0.00092 79 2PY -0.00705 0.02325 0.03059 -0.01651 0.00821 80 2PZ 0.01523 -0.00786 -0.00823 -0.01198 0.02641 81 3S 0.02793 -0.01236 -0.01865 0.01672 -0.00785 82 3PX 0.02183 -0.00534 0.00194 0.00136 0.00378 83 3PY -0.00569 0.01709 0.02220 -0.01251 0.00424 84 3PZ 0.01265 -0.00570 -0.00579 -0.00627 0.01682 85 4XX -0.00059 0.00014 0.00068 -0.00028 -0.00011 86 4YY -0.00052 -0.00072 -0.00100 0.00036 -0.00069 87 4ZZ 0.00018 0.00040 0.00032 -0.00118 0.00154 88 4XY -0.00094 0.00056 -0.00008 0.00006 0.00003 89 4XZ 0.00093 -0.00022 0.00039 0.00017 -0.00018 90 4YZ -0.00045 0.00062 0.00096 0.00029 -0.00067 91 7 O 1S 0.00340 0.00021 0.00644 0.00883 -0.00577 92 2S -0.00836 -0.00202 -0.01207 -0.01673 0.01125 93 2PX 0.00770 -0.00167 0.00460 0.01210 -0.02052 94 2PY -0.04016 0.01242 0.02530 -0.02202 -0.01147 95 2PZ -0.00177 -0.03820 -0.02293 0.01390 -0.00044 96 3S -0.00322 -0.00104 -0.01576 -0.01660 0.01236 97 3PX 0.00151 -0.00210 0.00256 0.00672 -0.01311 98 3PY -0.02616 0.00915 0.01690 -0.01387 -0.00824 99 3PZ 0.00091 -0.02463 -0.01572 0.01101 -0.00136 100 4XX 0.00002 0.00052 -0.00005 -0.00031 0.00090 101 4YY -0.00045 0.00041 0.00099 -0.00004 -0.00080 102 4ZZ 0.00006 -0.00116 -0.00021 0.00091 -0.00059 103 4XY 0.00127 -0.00007 -0.00042 0.00080 0.00010 104 4XZ 0.00047 0.00121 0.00065 -0.00004 -0.00038 105 4YZ -0.00098 -0.00070 0.00003 -0.00034 -0.00030 106 8 H 1S 0.00261 0.00513 -0.00220 0.00265 -0.00154 107 2S 0.00462 0.00031 -0.00451 0.00477 -0.00047 108 9 H 1S -0.00043 0.00187 -0.00079 -0.00040 0.00158 109 2S -0.00068 0.00267 -0.00098 -0.00003 0.00134 110 10 C 1S -0.00008 0.00015 0.00028 0.00048 -0.00036 111 2S 0.00005 -0.00026 -0.00058 -0.00088 0.00061 112 2PX -0.00002 -0.00031 -0.00081 -0.00193 0.00129 113 2PY 0.00020 0.00029 -0.00000 0.00063 0.00004 114 2PZ -0.00057 -0.00076 -0.00020 -0.00069 0.00039 115 3S 0.00063 -0.00163 -0.00115 -0.00328 0.00321 116 3PX -0.00025 -0.00070 -0.00008 -0.00166 0.00076 117 3PY 0.00086 -0.00032 0.00003 0.00069 -0.00008 118 3PZ -0.00109 -0.00034 0.00014 -0.00047 -0.00035 119 4XX 0.00009 -0.00009 0.00007 0.00006 -0.00003 120 4YY -0.00004 0.00006 0.00001 0.00006 -0.00005 121 4ZZ -0.00010 0.00010 -0.00000 -0.00002 -0.00003 122 4XY 0.00007 0.00002 0.00010 -0.00001 -0.00006 123 4XZ -0.00009 0.00018 0.00007 -0.00010 -0.00004 124 4YZ 0.00010 -0.00015 0.00003 0.00006 -0.00003 125 11 N 1S -0.00013 0.00005 -0.00017 -0.00008 0.00013 126 2S 0.00027 -0.00015 0.00031 0.00016 -0.00028 127 2PX 0.00028 -0.00002 0.00047 0.00006 -0.00051 128 2PY 0.00013 0.00042 0.00044 -0.00004 -0.00031 129 2PZ 0.00049 -0.00032 0.00025 0.00060 -0.00031 130 3S 0.00091 -0.00002 0.00134 0.00046 -0.00103 131 3PX 0.00064 0.00013 0.00045 0.00019 -0.00021 132 3PY 0.00007 0.00019 0.00051 -0.00002 -0.00046 133 3PZ 0.00073 -0.00030 0.00020 0.00062 -0.00014 134 4XX -0.00003 -0.00004 -0.00008 -0.00002 0.00005 135 4YY -0.00001 0.00001 0.00001 0.00004 -0.00004 136 4ZZ -0.00007 -0.00001 -0.00004 -0.00004 0.00002 137 4XY 0.00003 -0.00002 0.00000 -0.00001 -0.00001 138 4XZ -0.00005 0.00002 -0.00003 -0.00004 0.00004 139 4YZ 0.00004 -0.00007 0.00000 0.00003 -0.00000 140 12 H 1S -0.00009 -0.00009 -0.00002 -0.00012 -0.00001 141 2S 0.00014 -0.00034 -0.00022 0.00028 0.00003 142 13 H 1S -0.00019 0.00008 -0.00027 -0.00015 0.00030 143 2S -0.00023 0.00003 -0.00048 -0.00026 0.00051 144 14 H 1S 0.00007 -0.00075 -0.00028 0.00047 0.00008 145 2S 0.00036 -0.00109 -0.00028 0.00116 -0.00031 146 15 H 1S -0.00016 0.00080 -0.00016 -0.00009 0.00015 147 2S -0.00252 0.00228 0.00066 -0.00006 -0.00126 148 16 H 1S 0.00011 -0.00170 0.00133 0.00362 -0.00427 149 2S -0.00063 -0.00322 0.00083 0.00567 -0.00739 76 77 78 79 80 76 6 O 1S 2.07861 77 2S -0.18269 0.51062 78 2PX -0.00338 0.00786 0.65327 79 2PY -0.02875 0.05378 0.06759 0.67191 80 2PZ 0.02795 -0.04527 0.08440 -0.01159 0.68379 81 3S -0.26977 0.63858 0.01505 0.15094 -0.17134 82 3PX 0.00204 -0.00277 0.41709 0.07050 0.10109 83 3PY -0.01372 0.02364 0.07395 0.42434 -0.01172 84 3PZ 0.01217 -0.01701 0.08319 -0.00379 0.43511 85 4XX -0.01387 -0.00519 -0.00072 0.00516 0.00153 86 4YY -0.01233 -0.00859 -0.00450 -0.03613 -0.00600 87 4ZZ -0.01236 -0.00845 0.00252 0.00808 0.03440 88 4XY 0.00177 -0.00403 -0.02480 -0.00259 -0.00499 89 4XZ 0.00242 -0.00517 0.02502 0.00265 -0.00065 90 4YZ -0.00090 0.00194 -0.00139 0.01538 -0.02234 91 7 O 1S -0.00187 0.00390 0.00905 -0.00207 -0.00757 92 2S 0.00095 -0.00238 -0.02039 0.01686 0.00880 93 2PX -0.00764 0.01862 -0.03329 -0.08200 -0.07990 94 2PY 0.02845 -0.05650 -0.12341 0.06033 -0.04115 95 2PZ -0.01270 0.02084 -0.04716 -0.08771 -0.04305 96 3S 0.01688 -0.03066 -0.03274 -0.07203 0.07897 97 3PX -0.00628 0.01334 -0.03665 -0.04474 -0.08270 98 3PY 0.01914 -0.03667 -0.10246 0.02996 -0.02686 99 3PZ -0.00702 0.01128 -0.03898 -0.08973 -0.03285 100 4XX -0.00097 0.00174 0.00270 0.00476 -0.00103 101 4YY -0.00113 0.00233 0.00127 0.00248 -0.00272 102 4ZZ -0.00131 0.00211 -0.00098 0.00440 -0.00683 103 4XY -0.00033 0.00056 0.00062 0.00230 -0.00062 104 4XZ -0.00010 0.00072 -0.00038 -0.00194 0.00115 105 4YZ 0.00035 -0.00056 -0.00104 -0.00206 0.00055 106 8 H 1S -0.00178 0.00660 -0.00578 -0.03412 0.01236 107 2S -0.00150 0.00716 -0.00088 -0.06471 0.03225 108 9 H 1S 0.00125 -0.00540 0.00368 0.00449 -0.01522 109 2S 0.00176 -0.00746 0.00944 0.01085 -0.03764 110 10 C 1S 0.00015 -0.00046 0.00060 -0.00013 -0.00011 111 2S -0.00046 0.00149 -0.00183 -0.00090 -0.00151 112 2PX 0.00001 0.00127 0.00068 0.00202 -0.00177 113 2PY 0.00038 -0.00104 0.00436 0.00046 0.00331 114 2PZ -0.00103 0.00310 -0.00819 -0.00004 0.00032 115 3S -0.00461 0.01016 0.00836 0.02550 0.01640 116 3PX -0.00136 0.00325 -0.00166 0.00930 -0.00216 117 3PY 0.00434 -0.00847 0.01255 -0.01028 0.01412 118 3PZ -0.00391 0.00843 -0.01813 0.00276 -0.00971 119 4XX 0.00037 -0.00085 0.00221 0.00020 -0.00022 120 4YY -0.00007 0.00003 -0.00062 -0.00012 -0.00041 121 4ZZ -0.00026 0.00036 -0.00185 -0.00034 -0.00036 122 4XY 0.00014 -0.00042 0.00156 0.00050 0.00063 123 4XZ -0.00025 0.00032 -0.00132 0.00049 -0.00017 124 4YZ 0.00009 -0.00023 0.00177 0.00009 -0.00003 125 11 N 1S -0.00013 0.00037 -0.00301 -0.00098 -0.00127 126 2S 0.00046 -0.00119 0.00599 0.00141 0.00183 127 2PX -0.00006 -0.00033 0.00284 0.00103 0.00208 128 2PY -0.00058 -0.00018 0.00051 0.00204 -0.00018 129 2PZ 0.00139 -0.00211 0.01139 0.00120 -0.00141 130 3S 0.00121 -0.00274 0.01666 0.00362 0.01194 131 3PX -0.00043 0.00053 0.00905 0.00432 0.00510 132 3PY -0.00011 -0.00074 0.00007 -0.00011 -0.00003 133 3PZ 0.00181 -0.00303 0.01494 0.00135 0.00101 134 4XX 0.00004 -0.00001 -0.00039 -0.00049 -0.00084 135 4YY 0.00006 -0.00017 -0.00014 -0.00028 -0.00047 136 4ZZ -0.00000 0.00000 -0.00125 -0.00051 -0.00003 137 4XY -0.00002 0.00007 0.00019 -0.00004 0.00019 138 4XZ -0.00002 0.00009 -0.00070 -0.00010 -0.00016 139 4YZ 0.00010 -0.00011 0.00076 -0.00001 0.00032 140 12 H 1S -0.00034 0.00055 -0.00261 -0.00060 0.00164 141 2S 0.00051 -0.00093 0.00226 -0.00257 -0.00288 142 13 H 1S -0.00016 0.00030 -0.00233 -0.00035 -0.00192 143 2S -0.00055 0.00135 -0.00361 0.00053 -0.00391 144 14 H 1S -0.00008 0.00063 0.00002 -0.00223 -0.00031 145 2S 0.00097 -0.00182 0.00580 -0.00553 -0.00623 146 15 H 1S 0.00033 -0.00086 -0.00323 -0.00078 0.00116 147 2S -0.00454 0.00845 -0.03765 0.00368 -0.02295 148 16 H 1S 0.00967 -0.02231 0.00361 -0.04049 -0.04373 149 2S 0.01064 -0.02293 -0.01502 -0.07691 -0.08466 81 82 83 84 85 81 3S 0.88822 82 3PX -0.00083 0.27411 83 3PY 0.06744 0.06226 0.27632 84 3PZ -0.08585 0.08331 -0.00562 0.28118 85 4XX -0.00798 -0.00004 0.00348 0.00079 0.00067 86 4YY -0.01656 -0.00491 -0.02148 -0.00428 -0.00011 87 4ZZ -0.01679 0.00420 0.00527 0.02105 0.00029 88 4XY -0.00411 -0.01543 -0.00283 -0.00439 -0.00002 89 4XZ -0.00469 0.01549 0.00303 0.00062 -0.00007 90 4YZ 0.00835 -0.00164 0.00929 -0.01371 0.00024 91 7 O 1S 0.00097 0.00351 0.00163 -0.00445 -0.00045 92 2S 0.00736 -0.00720 0.00418 0.00387 0.00079 93 2PX 0.03350 -0.04133 -0.05715 -0.06151 -0.00031 94 2PY -0.20411 -0.10789 0.07316 -0.04977 0.01126 95 2PZ 0.11626 -0.03026 -0.10077 -0.03128 -0.00026 96 3S -0.04649 -0.01321 -0.05101 0.04650 -0.00082 97 3PX 0.02759 -0.03765 -0.03282 -0.05995 0.00030 98 3PY -0.13406 -0.08473 0.04177 -0.03335 0.00677 99 3PZ 0.06961 -0.02601 -0.08630 -0.02408 -0.00067 100 4XX 0.00243 0.00272 0.00364 0.00041 -0.00013 101 4YY -0.00080 -0.00043 0.00269 -0.00214 0.00035 102 4ZZ 0.00845 -0.00091 0.00094 -0.00456 -0.00000 103 4XY 0.00649 0.00136 0.00010 0.00003 -0.00040 104 4XZ -0.00250 -0.00071 -0.00001 0.00059 -0.00002 105 4YZ -0.00314 -0.00150 -0.00122 -0.00032 0.00032 106 8 H 1S 0.00711 -0.00435 -0.02688 0.01118 0.00211 107 2S -0.00178 0.00179 -0.04669 0.02385 0.00234 108 9 H 1S -0.00123 0.00251 0.00302 -0.01056 -0.00006 109 2S 0.00214 0.00723 0.00813 -0.02465 0.00003 110 10 C 1S -0.00136 0.00129 0.00012 0.00063 0.00032 111 2S 0.00238 -0.00241 -0.00090 -0.00265 -0.00061 112 2PX 0.00022 -0.00144 0.00051 -0.00474 -0.00083 113 2PY -0.00287 0.00259 0.00149 0.00212 0.00008 114 2PZ 0.00307 -0.00428 -0.00146 0.00049 -0.00037 115 3S 0.01731 0.00559 0.01474 0.00832 -0.00144 116 3PX 0.00585 -0.00168 0.00490 -0.00289 -0.00046 117 3PY -0.01592 0.00922 -0.00533 0.00965 0.00049 118 3PZ 0.01116 -0.01205 0.00049 -0.00661 -0.00014 119 4XX -0.00194 0.00185 0.00024 -0.00021 0.00018 120 4YY -0.00012 -0.00049 -0.00004 -0.00036 -0.00001 121 4ZZ 0.00150 -0.00157 -0.00031 0.00002 -0.00012 122 4XY -0.00002 0.00121 0.00043 0.00078 0.00010 123 4XZ 0.00205 -0.00126 0.00021 0.00036 -0.00011 124 4YZ -0.00056 0.00153 0.00006 0.00016 0.00011 125 11 N 1S 0.00040 -0.00230 -0.00080 -0.00126 -0.00023 126 2S -0.00139 0.00476 0.00126 0.00205 0.00049 127 2PX 0.00192 0.00308 0.00057 0.00361 0.00037 128 2PY 0.00817 -0.00058 0.00102 0.00274 -0.00016 129 2PZ -0.01160 0.01047 0.00219 -0.00315 0.00112 130 3S -0.00442 0.01297 0.00351 0.01065 0.00126 131 3PX 0.00197 0.00677 0.00293 0.00503 0.00027 132 3PY 0.00512 -0.00061 -0.00038 0.00259 -0.00002 133 3PZ -0.01216 0.01251 0.00227 -0.00113 0.00103 134 4XX -0.00049 -0.00031 -0.00033 -0.00089 -0.00002 135 4YY -0.00009 -0.00006 -0.00014 -0.00023 0.00003 136 4ZZ 0.00037 -0.00096 -0.00043 0.00008 -0.00007 137 4XY 0.00015 0.00013 -0.00004 0.00015 0.00000 138 4XZ 0.00007 -0.00057 -0.00010 -0.00025 -0.00005 139 4YZ -0.00074 0.00071 0.00002 0.00013 0.00006 140 12 H 1S 0.00294 -0.00210 -0.00090 0.00226 -0.00018 141 2S -0.00292 0.00191 -0.00173 -0.00203 0.00010 142 13 H 1S 0.00127 -0.00272 -0.00041 -0.00204 -0.00034 143 2S 0.00164 -0.00354 -0.00010 -0.00420 -0.00050 144 14 H 1S -0.00272 0.00139 -0.00158 -0.00053 0.00015 145 2S -0.00843 0.00574 -0.00353 -0.00484 0.00058 146 15 H 1S -0.00022 -0.00426 0.00036 -0.00040 -0.00043 147 2S 0.01660 -0.02920 0.00231 -0.01585 -0.00069 148 16 H 1S -0.04191 -0.00371 -0.02986 -0.03396 -0.00048 149 2S -0.03989 -0.01991 -0.05116 -0.05994 -0.00053 86 87 88 89 90 86 4YY 0.00256 87 4ZZ -0.00057 0.00238 88 4XY 0.00012 -0.00011 0.00121 89 4XZ -0.00006 -0.00011 -0.00092 0.00120 90 4YZ -0.00063 -0.00096 0.00003 0.00001 0.00146 91 7 O 1S -0.00016 -0.00041 0.00019 0.00046 -0.00008 92 2S -0.00045 0.00059 -0.00037 -0.00116 0.00054 93 2PX -0.00078 -0.00327 0.00464 0.00226 -0.00358 94 2PY 0.00344 0.00382 -0.00173 -0.00471 0.00243 95 2PZ -0.00178 -0.00760 -0.00121 -0.00002 -0.00084 96 3S 0.00324 0.00393 0.00198 -0.00128 -0.00497 97 3PX -0.00018 -0.00374 0.00284 0.00082 -0.00051 98 3PY 0.00290 0.00246 -0.00003 -0.00371 0.00103 99 3PZ 0.00027 -0.00518 0.00033 -0.00035 -0.00117 100 4XX 0.00016 -0.00014 -0.00021 -0.00012 0.00047 101 4YY -0.00012 0.00005 -0.00016 0.00002 0.00016 102 4ZZ -0.00056 -0.00046 -0.00001 0.00015 0.00020 103 4XY -0.00040 -0.00010 0.00032 0.00013 -0.00005 104 4XZ 0.00009 0.00027 0.00025 -0.00006 -0.00013 105 4YZ 0.00010 0.00002 -0.00024 -0.00001 -0.00010 106 8 H 1S 0.00004 -0.00059 -0.00030 -0.00057 0.00125 107 2S 0.00147 -0.00042 -0.00014 -0.00083 0.00027 108 9 H 1S -0.00097 -0.00063 0.00063 -0.00009 -0.00114 109 2S -0.00133 -0.00202 0.00107 0.00011 -0.00111 110 10 C 1S 0.00011 -0.00025 -0.00005 -0.00011 0.00011 111 2S 0.00010 0.00058 0.00010 0.00026 -0.00013 112 2PX 0.00038 0.00167 -0.00006 0.00097 -0.00037 113 2PY -0.00020 -0.00019 -0.00033 0.00050 0.00005 114 2PZ 0.00024 0.00083 0.00063 -0.00062 -0.00007 115 3S -0.00142 0.00244 -0.00025 0.00066 -0.00026 116 3PX -0.00020 0.00088 0.00001 0.00024 0.00006 117 3PY 0.00040 0.00021 -0.00047 0.00042 -0.00047 118 3PZ 0.00007 -0.00009 0.00072 -0.00079 0.00034 119 4XX -0.00000 -0.00000 0.00000 0.00004 0.00003 120 4YY 0.00002 -0.00004 -0.00001 -0.00000 0.00004 121 4ZZ 0.00001 -0.00005 0.00001 -0.00004 -0.00002 122 4XY -0.00006 -0.00011 -0.00006 -0.00001 -0.00007 123 4XZ -0.00001 -0.00006 -0.00003 -0.00002 -0.00006 124 4YZ -0.00004 -0.00004 0.00002 -0.00005 0.00002 125 11 N 1S 0.00006 0.00014 0.00011 -0.00000 0.00004 126 2S -0.00009 -0.00037 -0.00018 -0.00004 -0.00009 127 2PX -0.00017 -0.00057 -0.00011 -0.00044 -0.00022 128 2PY -0.00052 -0.00075 0.00005 -0.00044 -0.00005 129 2PZ 0.00030 -0.00021 -0.00033 0.00037 0.00020 130 3S -0.00013 -0.00065 -0.00087 0.00021 -0.00041 131 3PX -0.00040 -0.00017 -0.00036 0.00002 -0.00010 132 3PY -0.00028 -0.00060 0.00006 -0.00040 -0.00006 133 3PZ 0.00016 -0.00006 -0.00043 0.00051 0.00016 134 4XX 0.00005 0.00005 0.00003 0.00002 0.00003 135 4YY 0.00000 -0.00008 0.00002 -0.00003 0.00001 136 4ZZ 0.00002 0.00002 0.00005 -0.00005 -0.00002 137 4XY -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 138 4XZ 0.00002 0.00005 0.00002 0.00001 0.00000 139 4YZ 0.00001 0.00003 -0.00001 0.00001 0.00001 140 12 H 1S -0.00009 0.00001 0.00010 -0.00022 -0.00013 141 2S 0.00004 0.00001 0.00017 -0.00006 0.00015 142 13 H 1S -0.00000 0.00024 0.00012 0.00014 0.00010 143 2S -0.00002 0.00048 0.00019 0.00016 0.00021 144 14 H 1S -0.00002 0.00011 0.00036 -0.00032 0.00027 145 2S 0.00016 -0.00018 0.00032 -0.00022 0.00065 146 15 H 1S 0.00006 -0.00003 -0.00036 0.00057 -0.00011 147 2S 0.00023 -0.00135 0.00047 -0.00053 0.00067 148 16 H 1S 0.00256 0.00199 -0.00199 -0.00166 0.00420 149 2S 0.00553 -0.00210 -0.00065 -0.00062 0.00442 91 92 93 94 95 91 7 O 1S 2.07834 92 2S -0.18265 0.50612 93 2PX -0.03260 0.06864 0.60283 94 2PY 0.01755 -0.03764 -0.00390 0.71464 95 2PZ 0.02236 -0.04694 -0.00609 -0.09436 0.67469 96 3S -0.23447 0.57850 0.19317 -0.10116 -0.13130 97 3PX -0.02943 0.05758 0.34857 0.01935 0.02547 98 3PY 0.01648 -0.03291 0.01661 0.45557 -0.07721 99 3PZ 0.01971 -0.03815 0.02810 -0.08066 0.41904 100 4XX -0.01194 -0.00899 -0.03650 -0.00593 -0.00764 101 4YY -0.01229 -0.00938 0.00635 0.02075 -0.00469 102 4ZZ -0.01223 -0.00915 0.00869 -0.00420 0.02757 103 4XY -0.00117 0.00150 0.01114 -0.02542 0.00155 104 4XZ -0.00163 0.00212 0.01463 0.00283 -0.02425 105 4YZ -0.00021 0.00111 0.00238 0.01787 0.01265 106 8 H 1S 0.00016 0.00099 -0.01824 -0.01236 -0.01959 107 2S -0.00195 0.00430 -0.01569 -0.02685 -0.00461 108 9 H 1S -0.00017 0.00058 -0.00637 -0.00541 -0.00363 109 2S 0.00008 0.00065 -0.00479 -0.01992 -0.00173 110 10 C 1S 0.00029 -0.00068 0.00032 -0.00001 -0.00311 111 2S -0.00062 0.00155 0.00057 0.00018 0.00675 112 2PX -0.00104 0.00218 0.00016 0.00071 0.00918 113 2PY 0.00030 -0.00083 -0.00203 -0.00329 -0.00500 114 2PZ -0.00082 0.00172 0.00164 0.00524 0.00889 115 3S -0.00145 0.00411 -0.02223 0.00225 0.02087 116 3PX -0.00075 0.00196 -0.00370 0.00536 0.00960 117 3PY 0.00012 -0.00073 0.00148 -0.00500 -0.00584 118 3PZ -0.00021 0.00006 0.00384 0.01184 0.00646 119 4XX 0.00001 0.00001 0.00013 -0.00044 0.00057 120 4YY 0.00004 -0.00011 0.00008 0.00009 -0.00049 121 4ZZ 0.00000 -0.00010 0.00021 0.00050 -0.00074 122 4XY 0.00007 -0.00016 -0.00022 -0.00005 -0.00103 123 4XZ 0.00004 -0.00015 0.00011 0.00064 -0.00159 124 4YZ -0.00001 0.00005 0.00003 -0.00035 0.00099 125 11 N 1S -0.00012 0.00034 -0.00014 0.00036 0.00138 126 2S 0.00022 -0.00058 -0.00006 -0.00090 -0.00204 127 2PX 0.00028 -0.00101 0.00040 0.00034 -0.00331 128 2PY 0.00030 -0.00007 -0.00006 0.00097 -0.00356 129 2PZ 0.00033 -0.00064 -0.00026 -0.00343 -0.00084 130 3S 0.00075 -0.00277 0.00416 0.00014 -0.01358 131 3PX 0.00030 -0.00108 0.00024 -0.00210 -0.00492 132 3PY 0.00018 -0.00018 0.00186 0.00225 -0.00313 133 3PZ 0.00027 -0.00049 -0.00130 -0.00555 -0.00145 134 4XX -0.00005 0.00016 -0.00002 -0.00008 0.00096 135 4YY 0.00003 0.00001 -0.00005 -0.00004 -0.00006 136 4ZZ -0.00004 0.00009 -0.00002 0.00035 0.00033 137 4XY -0.00000 -0.00004 0.00017 -0.00005 0.00003 138 4XZ -0.00003 0.00010 -0.00001 0.00020 0.00017 139 4YZ -0.00001 0.00000 0.00007 -0.00021 0.00032 140 12 H 1S -0.00009 -0.00006 0.00019 0.00101 0.00052 141 2S -0.00016 0.00038 -0.00052 -0.00223 0.00393 142 13 H 1S -0.00018 0.00072 -0.00017 0.00012 0.00214 143 2S -0.00032 0.00109 -0.00076 -0.00021 0.00492 144 14 H 1S -0.00029 0.00089 0.00008 -0.00086 0.00762 145 2S -0.00015 0.00077 0.00124 -0.00451 0.01098 146 15 H 1S 0.00023 -0.00071 -0.00094 -0.00064 -0.00678 147 2S 0.00072 -0.00177 0.00572 0.01555 -0.01300 148 16 H 1S 0.00204 -0.00380 0.02436 0.00085 0.01094 149 2S 0.00155 -0.00377 0.05814 -0.00181 0.02159 96 97 98 99 100 96 3S 0.72237 97 3PX 0.12070 0.20689 98 3PY -0.06622 0.02227 0.29348 99 3PZ -0.07867 0.03289 -0.06036 0.26553 100 4XX -0.01609 -0.02148 -0.00452 -0.00629 0.00268 101 4YY -0.01105 0.00385 0.01330 -0.00298 -0.00030 102 4ZZ -0.01310 0.00612 -0.00298 0.01725 -0.00060 103 4XY 0.00570 0.00562 -0.01562 0.00215 -0.00042 104 4XZ 0.00871 0.00722 0.00282 -0.01389 -0.00060 105 4YZ -0.00147 0.00258 0.01088 0.00725 -0.00056 106 8 H 1S -0.00425 -0.01190 -0.01226 -0.01257 0.00132 107 2S 0.00500 -0.01060 -0.02175 -0.00062 0.00112 108 9 H 1S -0.00139 -0.00558 -0.00551 -0.00335 -0.00006 109 2S -0.00273 -0.00481 -0.01510 -0.00237 -0.00000 110 10 C 1S -0.00188 0.00007 -0.00013 -0.00258 0.00013 111 2S 0.00290 0.00085 0.00034 0.00557 -0.00021 112 2PX 0.00858 0.00016 0.00143 0.00784 -0.00042 113 2PY -0.00106 -0.00205 -0.00265 -0.00396 0.00019 114 2PZ 0.00576 0.00157 0.00353 0.00862 -0.00037 115 3S 0.00561 -0.01316 0.00061 0.01452 0.00052 116 3PX 0.00449 -0.00164 0.00392 0.00702 -0.00010 117 3PY 0.00129 -0.00028 -0.00372 -0.00378 -0.00003 118 3PZ 0.00115 0.00338 0.00823 0.00554 -0.00035 119 4XX -0.00019 0.00014 -0.00050 0.00050 -0.00001 120 4YY -0.00028 0.00003 0.00006 -0.00043 0.00002 121 4ZZ 0.00006 0.00010 0.00053 -0.00057 -0.00000 122 4XY -0.00033 -0.00031 -0.00006 -0.00096 0.00003 123 4XZ -0.00004 -0.00002 0.00074 -0.00131 0.00001 124 4YZ -0.00012 0.00010 -0.00043 0.00082 -0.00002 125 11 N 1S 0.00051 0.00029 0.00047 0.00130 -0.00005 126 2S -0.00092 -0.00073 -0.00109 -0.00208 0.00009 127 2PX -0.00076 -0.00022 0.00039 -0.00306 -0.00008 128 2PY -0.00499 0.00090 0.00118 -0.00337 0.00018 129 2PZ -0.00270 -0.00109 -0.00389 -0.00128 0.00023 130 3S -0.00174 0.00013 -0.00021 -0.01115 0.00001 131 3PX -0.00144 -0.00046 -0.00152 -0.00398 0.00000 132 3PY -0.00277 0.00191 0.00211 -0.00252 0.00000 133 3PZ -0.00185 -0.00175 -0.00528 -0.00148 0.00023 134 4XX 0.00021 0.00008 -0.00010 0.00079 -0.00001 135 4YY -0.00032 0.00003 -0.00005 -0.00009 0.00002 136 4ZZ 0.00041 0.00004 0.00033 0.00032 -0.00002 137 4XY 0.00001 0.00009 -0.00001 -0.00000 -0.00001 138 4XZ 0.00011 0.00003 0.00016 0.00017 0.00000 139 4YZ 0.00017 -0.00001 -0.00024 0.00028 -0.00001 140 12 H 1S 0.00199 0.00008 0.00104 0.00065 -0.00015 141 2S 0.00093 0.00017 -0.00197 0.00364 -0.00007 142 13 H 1S 0.00007 0.00039 0.00015 0.00187 0.00005 143 2S 0.00066 0.00032 -0.00015 0.00411 -0.00000 144 14 H 1S 0.00055 0.00076 -0.00165 0.00672 -0.00010 145 2S -0.00099 0.00209 -0.00471 0.00928 -0.00009 146 15 H 1S -0.00077 -0.00129 0.00022 -0.00591 0.00015 147 2S -0.00438 0.00408 0.01255 -0.01102 0.00003 148 16 H 1S -0.01476 0.02265 0.00099 0.01025 0.00003 149 2S -0.00557 0.04384 0.00146 0.02089 -0.00172 101 102 103 104 105 101 4YY 0.00109 102 4ZZ 0.00018 0.00171 103 4XY -0.00064 0.00036 0.00121 104 4XZ 0.00038 -0.00084 0.00019 0.00131 105 4YZ 0.00047 0.00047 -0.00068 -0.00041 0.00086 106 8 H 1S 0.00067 -0.00065 -0.00057 0.00084 -0.00053 107 2S 0.00020 -0.00090 -0.00052 0.00059 -0.00037 108 9 H 1S -0.00016 0.00006 0.00025 0.00005 -0.00013 109 2S -0.00056 0.00056 0.00089 -0.00014 -0.00052 110 10 C 1S 0.00005 0.00004 -0.00004 -0.00003 -0.00001 111 2S 0.00003 0.00005 0.00009 0.00009 0.00003 112 2PX -0.00015 -0.00017 0.00021 0.00018 -0.00004 113 2PY -0.00012 -0.00002 0.00000 -0.00005 -0.00006 114 2PZ -0.00002 -0.00013 -0.00011 -0.00001 0.00021 115 3S -0.00023 -0.00027 -0.00021 -0.00047 0.00015 116 3PX -0.00006 -0.00012 -0.00007 -0.00011 0.00011 117 3PY -0.00007 -0.00023 0.00001 0.00011 -0.00004 118 3PZ 0.00023 0.00006 -0.00025 0.00002 0.00028 119 4XX 0.00002 0.00002 0.00000 -0.00001 0.00001 120 4YY -0.00000 0.00001 -0.00000 -0.00000 -0.00001 121 4ZZ -0.00001 -0.00002 -0.00000 0.00002 -0.00001 122 4XY -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 123 4XZ -0.00002 -0.00004 0.00001 0.00003 -0.00003 124 4YZ 0.00002 0.00002 -0.00001 -0.00002 0.00002 125 11 N 1S -0.00000 0.00002 -0.00000 0.00001 0.00003 126 2S -0.00002 -0.00004 -0.00001 -0.00006 -0.00004 127 2PX -0.00006 -0.00014 -0.00002 -0.00001 -0.00002 128 2PY 0.00027 0.00013 -0.00001 0.00008 -0.00002 129 2PZ 0.00005 0.00013 0.00001 -0.00014 -0.00006 130 3S 0.00003 -0.00029 -0.00001 0.00011 -0.00014 131 3PX 0.00001 -0.00008 0.00005 0.00006 -0.00008 132 3PY 0.00022 0.00003 -0.00004 0.00011 0.00003 133 3PZ -0.00002 0.00006 0.00005 -0.00013 -0.00009 134 4XX 0.00000 0.00002 0.00000 -0.00001 0.00001 135 4YY 0.00001 0.00001 -0.00000 -0.00001 0.00000 136 4ZZ -0.00002 -0.00002 -0.00001 0.00000 0.00001 137 4XY 0.00000 -0.00000 0.00001 0.00001 -0.00000 138 4XZ 0.00001 0.00000 -0.00000 0.00001 0.00000 139 4YZ -0.00001 -0.00000 -0.00000 -0.00001 0.00000 140 12 H 1S -0.00010 -0.00012 -0.00002 0.00001 0.00003 141 2S -0.00005 0.00003 0.00000 -0.00006 0.00005 142 13 H 1S 0.00007 0.00010 0.00002 0.00003 0.00001 143 2S 0.00005 0.00014 0.00004 0.00001 0.00003 144 14 H 1S 0.00006 0.00016 -0.00008 -0.00014 0.00019 145 2S 0.00008 0.00036 -0.00004 -0.00026 0.00021 146 15 H 1S -0.00009 -0.00006 0.00007 0.00011 -0.00015 147 2S 0.00017 0.00010 -0.00016 0.00025 -0.00005 148 16 H 1S 0.00070 0.00092 -0.00016 -0.00007 0.00019 149 2S 0.00063 0.00151 0.00042 0.00031 0.00033 106 107 108 109 110 106 8 H 1S 0.21297 107 2S 0.15201 0.12600 108 9 H 1S -0.00588 -0.00509 0.21335 109 2S 0.00041 0.00104 0.15661 0.13634 110 10 C 1S 0.00394 0.00637 0.00274 0.00473 2.04985 111 2S -0.00696 -0.01187 -0.00378 -0.00717 -0.05423 112 2PX -0.01838 -0.03583 -0.01169 -0.02405 -0.00206 113 2PY 0.00549 0.01108 0.00555 0.01213 -0.00885 114 2PZ -0.00026 0.00083 -0.00309 -0.00623 -0.00110 115 3S -0.03842 -0.04605 -0.02422 -0.02689 -0.18379 116 3PX -0.02158 -0.03086 -0.00954 -0.01354 -0.00791 117 3PY 0.00814 0.01285 0.00848 0.01076 -0.00839 118 3PZ -0.00537 -0.00602 -0.00417 -0.00355 -0.00024 119 4XX 0.00112 0.00139 0.00087 0.00045 -0.01570 120 4YY 0.00026 0.00059 -0.00056 0.00058 -0.01679 121 4ZZ -0.00055 -0.00076 0.00030 -0.00028 -0.01695 122 4XY -0.00068 -0.00073 0.00138 0.00284 0.00037 123 4XZ -0.00151 -0.00266 0.00013 -0.00103 0.00141 124 4YZ 0.00103 0.00179 0.00102 0.00092 0.00016 125 11 N 1S 0.00041 -0.00009 0.00145 -0.00545 0.00778 126 2S -0.00091 0.00026 -0.00358 0.01130 -0.01526 127 2PX -0.00030 -0.00025 0.00094 0.00853 -0.03828 128 2PY 0.00074 0.00118 0.01369 -0.00571 -0.05310 129 2PZ 0.00090 0.00503 -0.00418 0.02194 -0.01945 130 3S -0.00154 -0.00042 0.00023 0.02679 0.01117 131 3PX 0.00278 0.00340 0.00444 0.00704 -0.01513 132 3PY 0.00119 0.00087 0.01257 -0.00459 -0.02211 133 3PZ 0.00366 0.00736 -0.00060 0.02029 -0.00371 134 4XX -0.00022 -0.00047 -0.00046 -0.00071 -0.00048 135 4YY 0.00036 0.00074 0.00070 0.00049 -0.00548 136 4ZZ -0.00010 -0.00027 -0.00027 -0.00128 0.00200 137 4XY -0.00029 -0.00049 -0.00041 -0.00023 -0.00480 138 4XZ -0.00028 -0.00048 0.00004 -0.00064 -0.00036 139 4YZ 0.00028 0.00059 -0.00074 0.00093 -0.00090 140 12 H 1S 0.00051 -0.00027 -0.00168 -0.00270 0.00877 141 2S 0.00611 0.00798 0.00370 0.00093 0.00750 142 13 H 1S -0.00054 -0.00145 0.00118 -0.00681 0.01040 143 2S -0.00104 -0.00278 0.00020 -0.00938 0.00713 144 14 H 1S 0.00926 0.01726 0.00174 0.00403 -0.05295 145 2S 0.01598 0.02558 0.00252 0.00440 -0.00756 146 15 H 1S -0.00492 -0.00730 -0.00292 0.00154 -0.05267 147 2S -0.00623 -0.01082 -0.00599 0.00169 -0.00439 148 16 H 1S -0.00995 -0.00515 -0.01628 -0.03021 0.00102 149 2S -0.00634 0.00243 -0.03071 -0.04324 -0.00022 111 112 113 114 115 111 2S 0.31131 112 2PX -0.00038 0.39066 113 2PY 0.00928 -0.02085 0.38197 114 2PZ 0.00386 -0.01953 -0.01314 0.40877 115 3S 0.27339 0.07453 0.02760 0.01354 0.30756 116 3PX 0.00451 0.18219 -0.02079 -0.00550 0.05299 117 3PY 0.02060 -0.03653 0.15177 -0.00532 0.01250 118 3PZ -0.00545 0.00625 0.00160 0.18112 0.00879 119 4XX -0.00470 0.00954 -0.00825 0.00733 -0.00503 120 4YY -0.00309 -0.00752 -0.00016 -0.01025 -0.00134 121 4ZZ -0.00192 -0.00403 0.01282 0.00364 -0.00073 122 4XY -0.00049 -0.00821 -0.00802 -0.01530 -0.00290 123 4XZ -0.00282 0.00952 -0.01479 -0.00342 -0.00389 124 4YZ 0.00030 -0.01452 -0.01014 0.01658 -0.00394 125 11 N 1S -0.01183 0.02702 0.04142 0.01765 0.00966 126 2S 0.02076 -0.06002 -0.09292 -0.03737 -0.02408 127 2PX 0.07577 -0.09738 -0.14258 -0.05742 0.08717 128 2PY 0.12156 -0.14900 -0.20329 -0.09269 0.02189 129 2PZ 0.03591 -0.04840 -0.07608 -0.02194 0.06349 130 3S -0.01843 -0.05529 -0.07761 -0.05672 -0.04826 131 3PX 0.03381 -0.06132 -0.07045 -0.02830 0.03394 132 3PY 0.06126 -0.08380 -0.12864 -0.04199 -0.00567 133 3PZ 0.00599 -0.01887 -0.01555 -0.02813 0.03243 134 4XX -0.00030 0.00976 -0.00281 0.00029 0.00014 135 4YY 0.00970 -0.01175 -0.00245 -0.00524 0.00605 136 4ZZ -0.00470 0.00301 0.00762 0.00850 -0.00360 137 4XY 0.00901 -0.00197 -0.00756 -0.00583 0.00979 138 4XZ 0.00063 0.00437 -0.00038 0.00444 -0.00064 139 4YZ 0.00059 -0.00222 0.00198 0.00925 0.00287 140 12 H 1S -0.02339 0.00710 0.03492 0.02707 -0.02273 141 2S -0.01493 -0.00329 0.05427 0.05001 -0.00962 142 13 H 1S -0.02027 0.03626 0.01966 0.01066 -0.05744 143 2S -0.01241 0.05860 0.02179 0.01863 -0.02307 144 14 H 1S 0.10636 -0.14160 0.11720 0.19862 0.08130 145 2S 0.02813 -0.12475 0.08512 0.17007 0.00769 146 15 H 1S 0.09949 0.03881 0.17633 -0.19759 0.10808 147 2S 0.01273 0.03841 0.15081 -0.18123 0.03240 148 16 H 1S -0.00068 -0.00355 -0.00167 -0.00475 -0.01407 149 2S 0.00228 -0.00774 0.00586 0.00169 -0.01145 116 117 118 119 120 116 3PX 0.09560 117 3PY -0.02235 0.06634 118 3PZ 0.00965 -0.00178 0.08613 119 4XX 0.00311 -0.00331 0.00282 0.00146 120 4YY -0.00210 -0.00005 -0.00323 -0.00065 0.00150 121 4ZZ -0.00225 0.00516 0.00129 -0.00025 -0.00018 122 4XY -0.00257 -0.00216 -0.00620 -0.00020 0.00079 123 4XZ 0.00423 -0.00629 -0.00195 0.00060 -0.00048 124 4YZ -0.00613 -0.00227 0.00599 0.00023 -0.00046 125 11 N 1S 0.00019 0.00807 -0.00359 -0.00001 -0.00552 126 2S -0.00112 -0.01862 0.00675 0.00012 0.01204 127 2PX -0.01700 -0.05214 -0.03026 -0.01386 0.01029 128 2PY -0.09186 -0.05570 -0.08136 0.00598 -0.01057 129 2PZ -0.01373 -0.03712 0.00762 -0.00112 0.01350 130 3S 0.01065 -0.01517 0.01200 -0.00145 0.01804 131 3PX -0.01608 -0.02420 -0.01708 -0.00690 0.00471 132 3PY -0.05534 -0.03449 -0.04840 0.00487 -0.01004 133 3PZ -0.00009 -0.01214 0.00480 -0.00192 0.01133 134 4XX 0.00426 -0.00159 0.00100 0.00069 -0.00009 135 4YY -0.00658 0.00020 -0.00424 -0.00021 -0.00020 136 4ZZ 0.00170 0.00286 0.00342 -0.00022 -0.00057 137 4XY -0.00007 -0.00293 -0.00320 -0.00058 0.00032 138 4XZ 0.00058 -0.00026 0.00180 0.00086 -0.00061 139 4YZ 0.00110 0.00077 0.00610 -0.00039 0.00088 140 12 H 1S 0.01945 0.01813 0.01893 -0.00457 0.00197 141 2S 0.00287 0.02286 0.02122 -0.00301 -0.00115 142 13 H 1S 0.00320 0.01424 0.00535 0.00980 -0.00630 143 2S 0.01332 0.00731 0.00503 0.00709 -0.00672 144 14 H 1S -0.06646 0.06182 0.08131 -0.00343 -0.00351 145 2S -0.05996 0.04509 0.06873 -0.00201 -0.00280 146 15 H 1S 0.01605 0.07018 -0.08035 -0.00852 0.00574 147 2S 0.01818 0.05245 -0.06583 -0.00797 0.00835 148 16 H 1S -0.00248 0.00203 -0.00388 -0.00055 0.00102 149 2S -0.00654 0.00417 -0.00049 -0.00045 0.00092 121 122 123 124 125 121 4ZZ 0.00105 122 4XY -0.00055 0.00162 123 4XZ -0.00020 0.00028 0.00144 124 4YZ 0.00021 -0.00027 0.00011 0.00215 125 11 N 1S 0.00284 -0.00643 -0.00099 -0.00167 2.06074 126 2S -0.00636 0.01396 0.00219 0.00367 -0.11980 127 2PX -0.00247 0.00294 -0.00037 0.00957 0.00250 128 2PY -0.00192 0.00869 0.01218 0.01194 0.02798 129 2PZ -0.01449 0.01236 -0.00945 -0.01417 -0.02661 130 3S -0.00897 0.01875 -0.00000 -0.00143 -0.21305 131 3PX -0.00073 0.00137 -0.00004 0.00581 0.00349 132 3PY 0.00102 0.00307 0.00990 0.01084 0.02884 133 3PZ -0.00953 0.00836 -0.00820 -0.01155 -0.02764 134 4XX -0.00045 0.00013 0.00022 -0.00056 -0.01975 135 4YY -0.00000 0.00035 -0.00012 0.00023 -0.01228 136 4ZZ 0.00099 -0.00115 0.00017 0.00097 -0.01399 137 4XY -0.00029 0.00020 0.00000 0.00005 0.00240 138 4XZ -0.00018 -0.00000 0.00021 -0.00037 0.00018 139 4YZ -0.00026 0.00003 -0.00075 0.00007 -0.00597 140 12 H 1S 0.00561 -0.00418 0.00114 0.00834 -0.04634 141 2S 0.00519 -0.00660 -0.00173 0.00633 0.00644 142 13 H 1S 0.00054 0.00185 0.00469 -0.00099 -0.04633 143 2S 0.00084 -0.00223 0.00294 -0.00205 0.00554 144 14 H 1S 0.00676 -0.00849 -0.01052 0.01112 0.01137 145 2S 0.00580 -0.00806 -0.00845 0.01163 0.01214 146 15 H 1S 0.00222 0.00369 -0.00582 -0.01589 -0.00022 147 2S 0.00120 0.00491 -0.00465 -0.01702 -0.01075 148 16 H 1S 0.00008 -0.00120 -0.00075 -0.00034 0.00117 149 2S 0.00008 -0.00266 -0.00201 0.00000 0.00360 126 127 128 129 130 126 2S 0.39892 127 2PX -0.00321 0.46435 128 2PY -0.05505 -0.00736 0.54557 129 2PZ 0.05860 -0.01092 -0.10341 0.57219 130 3S 0.46460 -0.00465 -0.17323 0.18348 0.59555 131 3PX -0.00626 0.23337 0.01089 -0.02210 -0.01203 132 3PY -0.06294 -0.00003 0.37181 -0.16203 -0.16055 133 3PZ 0.06373 -0.00757 -0.14037 0.39023 0.16563 134 4XX 0.00671 -0.01445 -0.00218 0.00743 0.00899 135 4YY -0.00917 0.00404 0.02114 0.00441 -0.01273 136 4ZZ -0.00564 0.00709 -0.00709 -0.03204 -0.01046 137 4XY -0.00516 0.01996 0.00538 0.00550 -0.00605 138 4XZ -0.00041 -0.02162 0.00777 0.00689 -0.00110 139 4YZ 0.01268 0.00742 -0.02220 0.01370 0.01963 140 12 H 1S 0.09574 0.12302 -0.11211 -0.24012 0.08332 141 2S -0.01685 0.08092 -0.07225 -0.16556 -0.04026 142 13 H 1S 0.09675 -0.26934 0.09359 -0.06475 0.07981 143 2S -0.01427 -0.18025 0.06383 -0.04701 -0.03942 144 14 H 1S -0.02617 0.00629 -0.01611 -0.03701 -0.05554 145 2S -0.02662 0.01625 -0.03015 -0.07078 -0.05406 146 15 H 1S -0.00317 -0.01855 -0.06182 0.04266 0.02016 147 2S 0.02059 -0.03428 -0.12361 0.08917 0.07298 148 16 H 1S -0.00277 -0.00254 -0.00112 0.00044 -0.00648 149 2S -0.00766 -0.00791 -0.00352 -0.00474 -0.01855 131 132 133 134 135 131 3PX 0.11880 132 3PY 0.01254 0.27135 133 3PZ -0.01632 -0.15746 0.27856 134 4XX -0.00782 -0.00296 0.00532 0.00105 135 4YY 0.00252 0.01296 0.00005 -0.00026 0.00149 136 4ZZ 0.00429 0.00106 -0.02064 -0.00055 -0.00053 137 4XY 0.00983 0.00270 0.00268 -0.00055 0.00062 138 4XZ -0.01099 0.00390 0.00317 0.00082 0.00016 139 4YZ 0.00294 -0.01695 0.01198 0.00007 -0.00076 140 12 H 1S 0.06531 -0.03694 -0.13903 -0.00503 -0.00895 141 2S 0.04450 -0.01840 -0.10033 -0.00506 -0.00398 142 13 H 1S -0.13271 0.06522 -0.04979 0.00966 -0.00210 143 2S -0.08907 0.04843 -0.04028 0.00587 -0.00032 144 14 H 1S 0.00731 -0.00560 -0.03022 -0.00472 0.00363 145 2S 0.01390 -0.00605 -0.04842 -0.00478 0.00104 146 15 H 1S -0.01435 -0.06271 0.05025 0.00031 0.00239 147 2S -0.02379 -0.10769 0.08746 0.00143 -0.00144 148 16 H 1S -0.00063 -0.00079 0.00105 0.00053 -0.00004 149 2S -0.00390 -0.00245 -0.00262 0.00075 0.00011 136 137 138 139 140 136 4ZZ 0.00244 137 4XY -0.00022 0.00118 138 4XZ -0.00086 -0.00072 0.00130 139 4YZ -0.00014 0.00004 -0.00047 0.00164 140 12 H 1S 0.01830 -0.00078 -0.01101 0.00508 0.20695 141 2S 0.01344 0.00018 -0.00727 0.00199 0.11938 142 13 H 1S -0.00287 -0.01261 0.01308 -0.00627 -0.03445 143 2S -0.00123 -0.00718 0.00914 -0.00632 -0.04432 144 14 H 1S 0.00596 -0.00091 -0.00057 0.00568 0.03197 145 2S 0.00813 -0.00192 -0.00213 0.00453 0.05252 146 15 H 1S -0.00445 0.00235 -0.00148 -0.00075 -0.01671 147 2S -0.00567 0.00002 -0.00117 0.00188 -0.02100 148 16 H 1S -0.00014 0.00009 0.00023 -0.00000 -0.00145 149 2S 0.00034 -0.00018 0.00036 0.00006 -0.00021 141 142 143 144 145 141 2S 0.08863 142 13 H 1S -0.04463 0.20777 143 2S -0.02822 0.11900 0.08440 144 14 H 1S 0.05190 -0.01645 -0.01170 0.21588 145 2S 0.06307 -0.01921 -0.01314 0.16618 0.14631 146 15 H 1S -0.01763 -0.00936 -0.00683 -0.02580 -0.05431 147 2S -0.02795 -0.00957 -0.01171 -0.05987 -0.07056 148 16 H 1S 0.00194 0.00157 0.00397 0.00074 0.00753 149 2S 0.00614 0.00362 0.00685 0.01140 0.01811 146 147 148 149 146 15 H 1S 0.21610 147 2S 0.18002 0.18442 148 16 H 1S 0.00225 0.00452 0.21720 149 2S 0.00196 0.00286 0.16233 0.14628 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05320 2 2S -0.01302 0.33148 3 2PX 0.00000 0.00000 0.39344 4 2PY 0.00000 0.00000 -0.00000 0.43386 5 2PZ 0.00000 0.00000 0.00000 -0.00000 0.33949 6 3S -0.04010 0.26048 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09653 -0.00000 0.00000 8 3PY 0.00000 0.00000 -0.00000 0.09266 -0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.00000 0.07654 10 4XX -0.00114 -0.00467 0.00000 0.00000 0.00000 11 4YY -0.00138 -0.00011 0.00000 0.00000 0.00000 12 4ZZ -0.00113 -0.00444 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 -0.00016 -0.00107 -0.00016 -0.00009 17 2S -0.00018 0.00465 0.02139 0.00320 0.00184 18 2PX -0.00086 0.01664 0.03504 0.01132 0.00470 19 2PY -0.00050 0.01037 0.02692 0.00133 0.00190 20 2PZ -0.00001 0.00030 0.00441 0.00005 0.00138 21 3S 0.00164 -0.00477 0.02281 -0.00115 0.00251 22 3PX 0.00171 -0.00085 0.00362 0.00482 0.00146 23 3PY -0.00049 0.00683 0.01484 -0.00307 0.00096 24 3PZ 0.00021 -0.00147 0.00173 -0.00016 0.00154 25 4XX -0.00006 0.00153 -0.00042 0.00219 0.00013 26 4YY -0.00000 -0.00011 0.00005 -0.00026 0.00002 27 4ZZ 0.00000 -0.00014 -0.00047 -0.00010 0.00002 28 4XY -0.00007 0.00138 0.00220 0.00006 0.00024 29 4XZ -0.00001 0.00015 0.00002 0.00024 0.00048 30 4YZ -0.00001 0.00013 0.00019 0.00000 0.00009 31 3 C 1S -0.00000 0.00000 0.00000 0.00001 0.00000 32 2S 0.00000 -0.00064 -0.00029 -0.00129 -0.00000 33 2PX -0.00000 0.00000 -0.00000 -0.00010 0.00001 34 2PY 0.00001 -0.00138 -0.00046 -0.00147 -0.00001 35 2PZ 0.00000 -0.00001 0.00001 0.00001 0.00006 36 3S 0.00010 -0.00471 -0.00029 -0.01138 -0.00002 37 3PX -0.00006 0.00008 -0.00084 -0.00174 0.00002 38 3PY 0.00001 -0.00383 0.00105 -0.00279 -0.00002 39 3PZ 0.00001 -0.00008 0.00003 -0.00002 -0.00065 40 4XX 0.00000 -0.00004 -0.00001 -0.00011 -0.00000 41 4YY -0.00000 0.00030 0.00027 0.00087 0.00000 42 4ZZ -0.00000 0.00000 -0.00001 -0.00001 -0.00000 43 4XY -0.00000 0.00011 -0.00000 0.00045 -0.00000 44 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00001 45 4YZ -0.00000 0.00000 -0.00000 0.00001 0.00005 46 4 C 1S 0.00000 -0.00010 -0.00025 -0.00069 -0.00007 47 2S -0.00009 0.00219 0.00542 0.01457 0.00146 48 2PX -0.00015 0.00329 -0.00038 0.01187 0.00120 49 2PY -0.00095 0.02066 0.01788 0.04922 0.00544 50 2PZ 0.00002 -0.00046 -0.00018 -0.00057 0.00031 51 3S 0.00135 -0.00441 0.00941 0.01655 0.00260 52 3PX 0.00034 -0.00016 -0.00736 0.00445 0.00059 53 3PY -0.00115 0.01735 0.01112 0.01732 0.00377 54 3PZ 0.00010 -0.00044 -0.00068 -0.00128 0.00176 55 4XX 0.00000 -0.00022 -0.00010 -0.00022 -0.00003 56 4YY -0.00008 0.00191 0.00157 0.00132 0.00037 57 4ZZ 0.00000 -0.00027 -0.00022 -0.00062 0.00002 58 4XY -0.00005 0.00106 -0.00002 0.00191 0.00008 59 4XZ -0.00000 0.00004 0.00000 0.00011 0.00017 60 4YZ -0.00001 0.00011 0.00003 0.00037 0.00046 61 5 C 1S -0.00000 0.00000 0.00001 0.00000 0.00000 62 2S 0.00000 -0.00043 -0.00087 -0.00043 -0.00016 63 2PX 0.00001 -0.00071 -0.00025 -0.00065 -0.00037 64 2PY 0.00000 -0.00010 -0.00032 0.00011 -0.00027 65 2PZ 0.00000 -0.00032 -0.00047 -0.00004 0.00013 66 3S 0.00042 -0.00664 -0.00764 -0.00512 -0.00225 67 3PX 0.00024 -0.00218 0.00132 -0.00235 0.00052 68 3PY 0.00003 0.00054 -0.00021 -0.00004 0.00040 69 3PZ 0.00019 -0.00214 -0.00066 -0.00082 -0.00025 70 4XX -0.00000 0.00011 0.00026 0.00010 0.00018 71 4YY 0.00000 -0.00005 -0.00010 -0.00002 -0.00005 72 4ZZ -0.00000 0.00003 0.00005 0.00007 -0.00002 73 4XY -0.00000 0.00008 0.00025 0.00007 0.00008 74 4XZ -0.00000 0.00011 0.00031 0.00016 0.00005 75 4YZ -0.00000 0.00011 0.00031 0.00006 0.00006 76 6 O 1S 0.00000 -0.00001 -0.00010 -0.00001 -0.00023 77 2S -0.00000 -0.00012 0.00227 0.00025 0.00560 78 2PX -0.00007 0.00436 0.00383 0.00066 0.01687 79 2PY -0.00000 -0.00002 0.00002 -0.00074 0.00051 80 2PZ -0.00010 0.00726 0.01262 0.00167 0.02240 81 3S 0.00101 -0.00962 0.00041 -0.00047 0.00145 82 3PX -0.00077 0.00827 -0.00001 0.00119 0.02234 83 3PY -0.00005 0.00030 0.00027 -0.00451 0.00121 84 3PZ -0.00140 0.01626 0.01594 0.00284 0.02327 85 4XX -0.00001 0.00015 -0.00033 0.00006 0.00085 86 4YY 0.00000 -0.00021 -0.00009 -0.00001 -0.00004 87 4ZZ -0.00010 0.00179 0.00270 0.00021 0.00109 88 4XY -0.00001 0.00010 0.00006 0.00026 0.00029 89 4XZ -0.00010 0.00139 0.00033 0.00010 0.00153 90 4YZ -0.00001 0.00016 0.00028 0.00048 0.00038 91 7 O 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 92 2S -0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX -0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.00000 0.00000 0.00000 -0.00000 0.00000 95 2PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 96 3S -0.00000 0.00001 0.00008 0.00002 0.00004 97 3PX -0.00000 0.00007 0.00009 0.00008 0.00006 98 3PY -0.00000 0.00002 0.00006 -0.00003 0.00009 99 3PZ -0.00000 0.00001 0.00005 0.00003 -0.00003 100 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 101 4YY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 102 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 103 4XY -0.00000 0.00000 0.00000 -0.00000 0.00000 104 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 105 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00000 106 8 H 1S 0.00000 -0.00003 -0.00009 -0.00011 -0.00010 107 2S 0.00003 -0.00047 -0.00171 -0.00195 -0.00201 108 9 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 109 2S -0.00001 0.00041 0.00021 0.00100 0.00000 110 10 C 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 111 2S 0.00000 -0.00001 -0.00008 0.00000 -0.00001 112 2PX 0.00000 -0.00006 -0.00031 0.00000 -0.00004 113 2PY 0.00000 -0.00000 0.00001 0.00000 0.00000 114 2PZ 0.00000 -0.00000 -0.00004 0.00000 -0.00000 115 3S 0.00004 -0.00076 -0.00335 0.00012 -0.00033 116 3PX 0.00005 -0.00111 -0.00365 0.00005 -0.00057 117 3PY -0.00000 0.00005 0.00028 0.00012 0.00004 118 3PZ 0.00002 -0.00016 -0.00054 0.00001 -0.00001 119 4XX -0.00000 0.00000 0.00001 0.00000 0.00000 120 4YY 0.00000 -0.00000 0.00000 0.00000 -0.00000 121 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 122 4XY -0.00000 0.00000 0.00001 -0.00000 0.00000 123 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 124 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00000 125 11 N 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 126 2S -0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX -0.00000 0.00000 0.00000 0.00000 0.00000 128 2PY -0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 130 3S -0.00000 0.00000 0.00003 -0.00000 0.00000 131 3PX -0.00000 0.00001 0.00004 0.00000 0.00000 132 3PY -0.00000 0.00000 0.00002 -0.00000 0.00000 133 3PZ -0.00000 0.00000 0.00001 0.00000 0.00000 134 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 135 4YY -0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 137 4XY 0.00000 0.00000 0.00000 -0.00000 -0.00000 138 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 139 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 142 13 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 143 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 144 14 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 145 2S -0.00000 0.00005 -0.00000 0.00000 0.00000 146 15 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 147 2S 0.00001 -0.00026 -0.00005 0.00006 -0.00010 148 16 H 1S -0.00206 0.03342 0.00022 0.06379 0.03572 149 2S -0.00183 0.01665 0.00017 0.03838 0.01930 6 7 8 9 10 6 3S 0.39315 7 3PX 0.00000 0.09347 8 3PY 0.00000 -0.00000 0.08853 9 3PZ 0.00000 0.00000 -0.00000 0.06254 10 4XX -0.00403 0.00000 0.00000 0.00000 0.00217 11 4YY -0.00030 0.00000 0.00000 0.00000 -0.00028 12 4ZZ -0.00375 0.00000 0.00000 0.00000 -0.00016 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 0.00046 -0.00090 0.00009 -0.00016 -0.00007 17 2S 0.00151 0.01172 0.00124 0.00177 0.00168 18 2PX 0.02953 0.00894 0.00866 0.00364 0.00004 19 2PY 0.01488 0.01598 -0.00168 0.00073 0.00166 20 2PZ -0.00108 0.00471 -0.00103 0.00482 0.00038 21 3S -0.03256 0.00634 -0.00813 0.00154 0.00355 22 3PX -0.00312 -0.00001 -0.00075 0.00113 0.00031 23 3PY 0.01101 0.00998 -0.00316 0.00050 0.00136 24 3PZ -0.00586 0.00314 -0.00215 0.00809 0.00056 25 4XX 0.00205 -0.00060 0.00117 0.00006 -0.00004 26 4YY -0.00001 0.00035 -0.00046 0.00006 -0.00001 27 4ZZ -0.00038 -0.00026 -0.00020 -0.00009 -0.00002 28 4XY 0.00102 0.00034 -0.00008 0.00003 0.00011 29 4XZ 0.00002 -0.00001 0.00000 0.00039 0.00001 30 4YZ 0.00012 0.00001 -0.00002 -0.00000 -0.00001 31 3 C 1S 0.00036 0.00011 0.00036 -0.00000 0.00000 32 2S -0.00691 -0.00173 -0.00607 0.00001 -0.00003 33 2PX -0.00132 0.00021 -0.00271 0.00005 -0.00001 34 2PY -0.01141 -0.00253 -0.00413 0.00005 -0.00008 35 2PZ -0.00019 0.00010 -0.00024 0.00201 0.00000 36 3S -0.00946 -0.00017 -0.00972 0.00005 -0.00028 37 3PX -0.00014 -0.00007 -0.00157 0.00006 -0.00010 38 3PY -0.00591 0.00135 0.00105 0.00009 -0.00036 39 3PZ -0.00048 0.00020 -0.00038 0.00327 0.00002 40 4XX -0.00062 -0.00007 -0.00087 -0.00000 -0.00000 41 4YY 0.00161 0.00041 0.00165 -0.00000 0.00001 42 4ZZ 0.00013 -0.00006 0.00009 0.00000 -0.00000 43 4XY 0.00027 0.00002 0.00031 -0.00000 -0.00000 44 4XZ -0.00000 0.00000 0.00000 0.00001 -0.00000 45 4YZ -0.00000 0.00000 -0.00000 0.00019 0.00000 46 4 C 1S 0.00163 -0.00026 0.00063 -0.00007 0.00000 47 2S -0.00655 0.00384 0.00353 0.00055 -0.00023 48 2PX 0.00091 -0.00671 0.00475 0.00093 -0.00013 49 2PY 0.02996 0.01103 0.01736 0.00386 -0.00021 50 2PZ -0.00179 -0.00069 -0.00209 0.00284 -0.00000 51 3S -0.05248 0.00757 -0.01986 0.00121 -0.00075 52 3PX -0.00666 -0.01348 0.00022 0.00085 -0.00046 53 3PY 0.02313 0.00903 0.00316 0.00322 -0.00042 54 3PZ -0.00307 -0.00096 -0.00332 0.00704 0.00001 55 4XX -0.00107 -0.00032 -0.00087 -0.00004 0.00000 56 4YY 0.00319 0.00120 0.00132 0.00037 -0.00004 57 4ZZ -0.00067 -0.00058 -0.00061 -0.00009 0.00001 58 4XY 0.00074 0.00002 0.00032 0.00003 -0.00000 59 4XZ 0.00004 -0.00004 0.00006 0.00017 -0.00000 60 4YZ 0.00006 -0.00002 0.00005 0.00026 0.00002 61 5 C 1S 0.00047 0.00081 0.00040 0.00013 -0.00000 62 2S -0.00617 -0.00949 -0.00415 -0.00109 0.00015 63 2PX -0.00247 -0.00223 0.00025 -0.00021 0.00007 64 2PY -0.00043 -0.00038 -0.00007 -0.00064 0.00021 65 2PZ -0.00127 -0.00280 -0.00051 -0.00015 0.00023 66 3S -0.01613 -0.01878 -0.00983 -0.00161 0.00048 67 3PX -0.00149 -0.00027 -0.00081 0.00076 -0.00020 68 3PY 0.00062 -0.00022 0.00039 0.00187 0.00021 69 3PZ -0.00329 -0.00256 -0.00065 -0.00074 0.00061 70 4XX 0.00068 0.00005 0.00076 0.00049 -0.00003 71 4YY -0.00044 0.00043 -0.00005 -0.00047 0.00003 72 4ZZ 0.00011 0.00018 -0.00015 0.00006 -0.00000 73 4XY 0.00019 0.00010 0.00000 -0.00013 -0.00000 74 4XZ 0.00003 0.00017 -0.00011 -0.00001 0.00001 75 4YZ 0.00018 0.00040 0.00000 -0.00000 0.00001 76 6 O 1S 0.00153 -0.00005 -0.00014 0.00064 -0.00000 77 2S -0.02254 0.00031 0.00169 -0.00703 0.00008 78 2PX 0.00624 0.00040 -0.00055 0.00886 -0.00046 79 2PY 0.00095 -0.00096 0.00703 0.00014 -0.00003 80 2PZ 0.00410 0.00876 0.00155 0.00404 0.00170 81 3S -0.07025 -0.00156 0.00201 -0.02812 -0.00002 82 3PX 0.01072 0.00302 -0.00101 0.01271 -0.00152 83 3PY 0.00288 -0.00157 0.01803 0.00021 -0.00013 84 3PZ 0.00453 0.01351 0.00302 0.00089 0.00434 85 4XX 0.00060 -0.00036 0.00008 0.00116 0.00000 86 4YY -0.00003 -0.00092 -0.00008 0.00023 -0.00001 87 4ZZ 0.00196 0.00222 0.00024 0.00070 0.00012 88 4XY 0.00009 -0.00000 0.00035 0.00006 -0.00001 89 4XZ 0.00063 0.00002 -0.00001 0.00010 -0.00006 90 4YZ 0.00007 0.00003 0.00031 0.00002 0.00004 91 7 O 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 92 2S 0.00003 0.00006 0.00004 0.00001 -0.00000 93 2PX 0.00000 0.00022 -0.00015 -0.00007 0.00000 94 2PY -0.00005 -0.00011 -0.00009 0.00015 -0.00000 95 2PZ 0.00006 -0.00001 0.00015 -0.00006 -0.00000 96 3S 0.00041 0.00059 0.00066 0.00044 0.00000 97 3PX 0.00009 0.00145 -0.00074 -0.00025 0.00001 98 3PY -0.00046 -0.00081 -0.00039 0.00109 -0.00001 99 3PZ 0.00064 0.00005 0.00121 -0.00027 -0.00002 100 4XX -0.00001 0.00001 -0.00003 -0.00002 -0.00000 101 4YY -0.00001 -0.00001 -0.00001 0.00001 -0.00000 102 4ZZ 0.00000 -0.00001 0.00001 -0.00001 -0.00000 103 4XY -0.00001 -0.00001 -0.00001 0.00001 -0.00000 104 4XZ 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 105 4YZ -0.00000 -0.00001 -0.00000 0.00000 -0.00000 106 8 H 1S -0.00010 -0.00078 -0.00015 -0.00109 0.00000 107 2S 0.00290 -0.00260 0.00085 -0.00424 0.00011 108 9 H 1S 0.00035 0.00009 0.00049 -0.00001 0.00000 109 2S 0.00457 0.00105 0.00489 -0.00002 0.00002 110 10 C 1S 0.00004 0.00011 0.00000 0.00001 -0.00000 111 2S -0.00072 -0.00199 -0.00000 -0.00019 0.00000 112 2PX -0.00231 -0.00408 -0.00028 -0.00064 0.00001 113 2PY 0.00001 0.00015 0.00001 0.00003 -0.00000 114 2PZ -0.00025 -0.00057 0.00001 0.00002 0.00000 115 3S -0.00635 -0.01123 -0.00014 -0.00118 -0.00003 116 3PX -0.00754 -0.00732 -0.00071 -0.00155 0.00007 117 3PY 0.00035 0.00064 0.00000 0.00013 0.00001 118 3PZ -0.00109 -0.00081 -0.00004 0.00006 -0.00000 119 4XX 0.00005 -0.00001 0.00001 0.00003 0.00000 120 4YY 0.00002 0.00006 -0.00000 0.00000 -0.00000 121 4ZZ -0.00002 0.00004 -0.00000 -0.00001 0.00000 122 4XY 0.00002 0.00006 -0.00001 0.00000 0.00000 123 4XZ -0.00003 0.00003 -0.00001 0.00001 0.00000 124 4YZ 0.00000 0.00000 -0.00001 -0.00000 -0.00000 125 11 N 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 126 2S 0.00001 0.00003 -0.00000 0.00000 -0.00000 127 2PX 0.00001 0.00005 0.00000 0.00000 -0.00000 128 2PY 0.00000 -0.00000 0.00000 -0.00000 0.00000 129 2PZ 0.00001 0.00002 -0.00000 0.00000 -0.00000 130 3S 0.00019 0.00080 -0.00010 0.00008 0.00000 131 3PX 0.00024 0.00052 0.00003 0.00005 0.00000 132 3PY 0.00005 0.00002 0.00003 -0.00002 0.00000 133 3PZ 0.00017 0.00029 -0.00003 0.00000 -0.00000 134 4XX -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 -0.00000 136 4ZZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 137 4XY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 138 4XZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 139 4YZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 140 12 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 141 2S 0.00001 -0.00006 0.00004 0.00001 -0.00000 142 13 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 143 2S -0.00003 -0.00010 0.00000 -0.00001 -0.00000 144 14 H 1S 0.00003 -0.00010 -0.00001 0.00000 -0.00000 145 2S 0.00090 -0.00037 -0.00010 0.00001 -0.00003 146 15 H 1S -0.00010 0.00006 0.00005 -0.00002 -0.00000 147 2S -0.00106 0.00217 0.00039 -0.00010 -0.00003 148 16 H 1S 0.04478 -0.00001 0.02643 0.01794 -0.00130 149 2S 0.02812 -0.00000 0.02167 0.01270 -0.00371 11 12 13 14 15 11 4YY 0.00164 12 4ZZ -0.00017 0.00190 13 4XY -0.00000 -0.00000 0.00154 14 4XZ 0.00000 -0.00000 0.00000 0.00204 15 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00197 16 2 C 1S 0.00000 0.00000 -0.00008 -0.00001 -0.00000 17 2S -0.00020 -0.00033 0.00136 0.00018 0.00006 18 2PX 0.00014 -0.00069 0.00206 0.00037 0.00027 19 2PY -0.00025 -0.00037 -0.00007 0.00027 -0.00001 20 2PZ -0.00006 0.00002 0.00022 0.00073 0.00033 21 3S -0.00117 -0.00093 0.00078 0.00004 -0.00003 22 3PX 0.00012 -0.00081 0.00016 0.00003 -0.00005 23 3PY -0.00048 -0.00073 -0.00006 0.00006 0.00001 24 3PZ -0.00014 -0.00012 0.00005 0.00085 0.00044 25 4XX 0.00005 -0.00003 -0.00006 0.00002 -0.00002 26 4YY -0.00000 0.00001 0.00001 -0.00002 0.00000 27 4ZZ 0.00000 0.00001 -0.00003 0.00001 0.00000 28 4XY -0.00003 -0.00002 0.00001 0.00001 0.00000 29 4XZ 0.00002 0.00001 -0.00000 -0.00000 0.00003 30 4YZ 0.00000 0.00000 -0.00000 -0.00005 -0.00001 31 3 C 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 32 2S 0.00025 0.00000 0.00010 -0.00000 0.00000 33 2PX 0.00023 -0.00001 -0.00000 0.00000 0.00000 34 2PY 0.00062 -0.00001 0.00037 -0.00000 0.00000 35 2PZ -0.00001 -0.00000 -0.00000 0.00006 0.00015 36 3S 0.00052 0.00024 0.00016 -0.00000 0.00002 37 3PX 0.00028 -0.00002 -0.00002 -0.00000 0.00001 38 3PY 0.00055 0.00009 0.00017 -0.00000 0.00001 39 3PZ -0.00003 0.00000 0.00000 0.00021 0.00049 40 4XX 0.00001 0.00000 -0.00000 -0.00000 -0.00000 41 4YY -0.00002 -0.00001 0.00001 0.00000 -0.00000 42 4ZZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 43 4XY 0.00002 -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 0.00001 46 4 C 1S -0.00008 0.00000 -0.00005 -0.00000 -0.00001 47 2S 0.00175 -0.00021 0.00103 0.00007 0.00020 48 2PX 0.00161 -0.00007 -0.00000 -0.00000 0.00012 49 2PY 0.00065 -0.00067 0.00200 0.00025 0.00031 50 2PZ 0.00035 0.00003 0.00013 0.00013 0.00054 51 3S 0.00314 -0.00098 0.00065 0.00004 0.00027 52 3PX 0.00092 0.00010 -0.00003 0.00005 0.00005 53 3PY 0.00064 -0.00112 0.00031 0.00009 0.00007 54 3PZ 0.00027 -0.00013 0.00000 0.00007 0.00032 55 4XX 0.00004 -0.00001 -0.00001 -0.00000 0.00001 56 4YY -0.00001 -0.00001 0.00011 0.00000 0.00001 57 4ZZ -0.00003 0.00001 0.00000 -0.00000 0.00001 58 4XY -0.00000 -0.00002 0.00000 0.00001 0.00002 59 4XZ 0.00001 -0.00000 -0.00000 -0.00000 0.00000 60 4YZ -0.00003 0.00000 0.00002 0.00003 -0.00002 61 5 C 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 62 2S -0.00000 -0.00003 0.00009 0.00006 0.00009 63 2PX 0.00000 0.00001 0.00025 0.00014 0.00025 64 2PY -0.00002 -0.00003 0.00002 0.00006 0.00006 65 2PZ -0.00001 -0.00004 0.00010 0.00004 0.00000 66 3S 0.00005 -0.00029 0.00004 -0.00005 0.00020 67 3PX -0.00005 0.00038 0.00011 0.00006 0.00018 68 3PY 0.00004 -0.00026 0.00000 -0.00007 0.00000 69 3PZ -0.00026 -0.00005 -0.00003 -0.00001 0.00000 70 4XX 0.00000 0.00002 0.00002 0.00001 0.00000 71 4YY -0.00000 -0.00000 -0.00001 0.00001 0.00000 72 4ZZ 0.00000 -0.00000 0.00001 -0.00000 -0.00000 73 4XY -0.00001 0.00002 0.00001 0.00003 0.00000 74 4XZ 0.00001 -0.00000 0.00001 0.00001 -0.00001 75 4YZ -0.00000 -0.00000 -0.00000 0.00001 -0.00001 76 6 O 1S 0.00000 -0.00004 -0.00000 -0.00005 -0.00001 77 2S -0.00010 0.00125 0.00007 0.00135 0.00020 78 2PX -0.00014 0.00271 -0.00006 0.00077 0.00008 79 2PY 0.00003 0.00028 0.00031 0.00017 0.00078 80 2PZ -0.00032 0.00000 0.00024 0.00338 0.00016 81 3S -0.00072 0.00300 0.00012 0.00127 0.00040 82 3PX -0.00071 0.00471 -0.00001 0.00007 0.00004 83 3PY -0.00006 0.00059 0.00052 0.00017 0.00143 84 3PZ -0.00206 -0.00016 0.00024 0.00174 0.00010 85 4XX -0.00001 -0.00002 0.00001 -0.00003 -0.00000 86 4YY -0.00000 0.00003 0.00001 0.00000 0.00002 87 4ZZ -0.00001 -0.00004 0.00001 0.00022 0.00001 88 4XY 0.00000 0.00004 0.00001 0.00000 -0.00001 89 4XZ -0.00003 0.00021 0.00000 0.00009 0.00000 90 4YZ 0.00001 -0.00000 0.00004 0.00006 0.00001 91 7 O 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 92 2S 0.00000 0.00000 -0.00000 0.00000 -0.00000 93 2PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 94 2PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 95 2PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 96 3S -0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX -0.00000 -0.00000 -0.00001 0.00000 -0.00001 98 3PY 0.00000 0.00000 0.00000 0.00000 -0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 100 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 101 4YY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 102 4ZZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 103 4XY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 104 4XZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 105 4YZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 106 8 H 1S -0.00001 0.00001 -0.00000 0.00001 0.00001 107 2S -0.00028 0.00022 -0.00009 0.00004 -0.00001 108 9 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 109 2S -0.00007 -0.00001 -0.00002 0.00000 -0.00000 110 10 C 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 111 2S 0.00000 0.00000 -0.00000 0.00000 -0.00000 112 2PX -0.00000 0.00000 -0.00000 0.00000 -0.00000 113 2PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 114 2PZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 115 3S 0.00004 0.00001 -0.00002 -0.00001 -0.00001 116 3PX -0.00000 0.00003 -0.00004 0.00001 -0.00001 117 3PY -0.00000 -0.00000 -0.00002 0.00000 -0.00001 118 3PZ -0.00000 0.00001 -0.00001 0.00000 0.00000 119 4XX -0.00000 -0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 121 4ZZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 122 4XY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 123 4XZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 124 4YZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 125 11 N 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 126 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 127 2PX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 128 2PY -0.00000 0.00000 0.00000 -0.00000 0.00000 129 2PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 130 3S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 131 3PX -0.00000 -0.00000 0.00000 -0.00000 0.00000 132 3PY -0.00000 -0.00000 0.00000 -0.00000 0.00000 133 3PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 134 4XX 0.00000 0.00000 -0.00000 0.00000 0.00000 135 4YY 0.00000 -0.00000 0.00000 -0.00000 0.00000 136 4ZZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 137 4XY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 138 4XZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 139 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 141 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 142 13 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 143 2S 0.00000 0.00000 -0.00000 0.00000 -0.00000 144 14 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 145 2S 0.00001 0.00000 -0.00000 0.00000 -0.00000 146 15 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 147 2S 0.00000 0.00002 -0.00000 -0.00002 0.00000 148 16 H 1S 0.00219 0.00001 -0.00000 0.00003 0.00416 149 2S 0.00261 0.00099 -0.00000 0.00001 0.00091 16 17 18 19 20 16 2 C 1S 2.05434 17 2S -0.01492 0.34154 18 2PX 0.00000 0.00000 0.40762 19 2PY 0.00000 0.00000 -0.00000 0.41758 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.34605 21 3S -0.03282 0.23159 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.03333 0.00000 -0.00000 23 3PY 0.00000 0.00000 0.00000 0.06273 -0.00000 24 3PZ 0.00000 0.00000 -0.00000 -0.00000 0.11668 25 4XX -0.00133 -0.00216 0.00000 0.00000 0.00000 26 4YY -0.00126 -0.00387 0.00000 0.00000 0.00000 27 4ZZ -0.00097 -0.00962 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 -0.00073 -0.00038 -0.00311 -0.00012 32 2S -0.00072 0.01305 0.00444 0.04130 0.00159 33 2PX -0.00090 0.01243 -0.00055 0.02628 0.00381 34 2PY -0.00257 0.03391 0.01425 0.05774 0.00423 35 2PZ -0.00013 0.00184 0.00404 0.00604 0.02823 36 3S -0.00005 0.01130 0.00589 0.04063 0.00087 37 3PX -0.00061 0.00590 0.00096 0.00951 0.00235 38 3PY -0.00074 0.01474 0.00889 0.00741 0.00145 39 3PZ -0.00005 0.00075 0.00231 0.00269 0.04474 40 4XX 0.00002 -0.00071 -0.00010 -0.00081 -0.00006 41 4YY -0.00019 0.00222 0.00274 -0.00125 0.00038 42 4ZZ 0.00001 -0.00042 -0.00017 -0.00072 0.00006 43 4XY -0.00016 0.00154 0.00012 0.00212 0.00030 44 4XZ -0.00000 0.00002 0.00001 0.00012 0.00031 45 4YZ -0.00003 0.00028 0.00029 0.00044 0.00185 46 4 C 1S -0.00000 0.00000 0.00001 0.00000 0.00000 47 2S 0.00000 -0.00052 -0.00102 -0.00014 -0.00011 48 2PX 0.00001 -0.00140 -0.00128 -0.00030 -0.00039 49 2PY 0.00000 -0.00008 -0.00020 -0.00003 -0.00003 50 2PZ 0.00000 -0.00007 -0.00026 -0.00006 -0.00007 51 3S 0.00021 -0.00596 -0.01152 -0.00103 0.00044 52 3PX 0.00054 -0.00903 -0.00884 -0.00071 -0.00040 53 3PY 0.00000 -0.00044 -0.00091 -0.00085 -0.00012 54 3PZ -0.00004 0.00006 0.00046 -0.00016 -0.00094 55 4XX -0.00000 0.00017 0.00040 0.00010 0.00017 56 4YY 0.00000 -0.00003 -0.00008 -0.00000 -0.00001 57 4ZZ -0.00000 0.00001 0.00002 0.00000 -0.00000 58 4XY -0.00000 0.00004 0.00022 0.00000 0.00000 59 4XZ -0.00000 0.00002 0.00021 0.00003 0.00004 60 4YZ -0.00000 0.00001 0.00002 0.00000 -0.00000 61 5 C 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 62 2S -0.00000 0.00000 -0.00001 -0.00000 -0.00001 63 2PX 0.00000 -0.00001 -0.00008 0.00000 -0.00002 64 2PY -0.00000 0.00000 0.00001 0.00000 0.00000 65 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 66 3S -0.00000 0.00030 -0.00015 -0.00000 -0.00035 67 3PX 0.00005 -0.00060 -0.00185 0.00008 -0.00003 68 3PY 0.00000 0.00001 0.00008 0.00008 0.00002 69 3PZ 0.00000 0.00008 -0.00011 -0.00001 0.00024 70 4XX 0.00000 -0.00000 -0.00001 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 O 1S -0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 78 2PX 0.00000 -0.00003 -0.00013 -0.00005 -0.00002 79 2PY 0.00000 -0.00000 -0.00001 -0.00000 0.00000 80 2PZ -0.00000 0.00001 0.00001 -0.00000 -0.00000 81 3S 0.00000 -0.00024 -0.00078 -0.00009 -0.00065 82 3PX 0.00004 -0.00156 -0.00348 -0.00147 -0.00082 83 3PY 0.00001 -0.00024 -0.00048 -0.00003 0.00005 84 3PZ -0.00001 0.00033 0.00032 0.00010 -0.00000 85 4XX -0.00000 0.00001 0.00004 0.00002 0.00002 86 4YY -0.00000 -0.00000 -0.00001 -0.00000 0.00000 87 4ZZ -0.00000 -0.00000 -0.00001 -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 O 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 92 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 93 2PX -0.00000 0.00000 0.00000 -0.00000 -0.00000 94 2PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 95 2PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 -0.00000 -0.00000 0.00000 0.00000 97 3PX -0.00000 0.00000 0.00000 -0.00000 -0.00000 98 3PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 99 3PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 100 4XX -0.00000 0.00000 0.00000 -0.00000 -0.00000 101 4YY -0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ -0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 104 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 105 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 106 8 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 107 2S -0.00001 0.00034 0.00102 0.00011 -0.00050 108 9 H 1S 0.00000 -0.00012 0.00000 -0.00060 -0.00001 109 2S 0.00016 -0.00242 0.00035 -0.00844 -0.00004 110 10 C 1S 0.00000 -0.00024 -0.00120 -0.00013 -0.00018 111 2S -0.00025 0.00639 0.02193 0.00229 0.00340 112 2PX -0.00140 0.02533 0.04847 0.00844 0.01168 113 2PY -0.00019 0.00356 0.00975 -0.00077 0.00146 114 2PZ -0.00022 0.00394 0.01187 0.00143 0.00013 115 3S -0.00018 0.00255 0.03492 0.00332 0.00421 116 3PX -0.00143 0.01536 0.01639 0.00710 0.00592 117 3PY -0.00030 0.00338 0.00683 0.00031 0.00058 118 3PZ -0.00026 0.00217 0.00747 0.00111 0.00067 119 4XX -0.00011 0.00206 0.00093 0.00077 0.00117 120 4YY 0.00001 -0.00045 -0.00099 0.00002 -0.00014 121 4ZZ 0.00000 -0.00024 -0.00020 -0.00006 -0.00001 122 4XY -0.00004 0.00056 0.00106 0.00035 0.00031 123 4XZ -0.00005 0.00079 0.00137 0.00029 0.00021 124 4YZ -0.00000 0.00006 0.00023 0.00006 0.00002 125 11 N 1S -0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 -0.00003 -0.00010 -0.00001 -0.00002 127 2PX 0.00000 -0.00009 -0.00022 0.00000 -0.00007 128 2PY -0.00000 0.00001 0.00001 -0.00000 -0.00000 129 2PZ 0.00000 -0.00003 -0.00011 0.00000 0.00001 130 3S 0.00005 -0.00137 -0.00297 -0.00064 -0.00094 131 3PX 0.00008 -0.00161 -0.00269 0.00007 -0.00079 132 3PY -0.00002 0.00042 0.00036 0.00023 -0.00005 133 3PZ 0.00006 -0.00105 -0.00247 0.00005 0.00001 134 4XX -0.00000 0.00002 0.00009 0.00000 0.00004 135 4YY 0.00000 -0.00000 -0.00001 0.00000 -0.00000 136 4ZZ -0.00000 0.00000 0.00001 0.00000 -0.00000 137 4XY -0.00000 -0.00000 0.00001 -0.00000 0.00000 138 4XZ -0.00000 0.00001 0.00006 -0.00000 0.00000 139 4YZ 0.00000 -0.00000 -0.00001 -0.00000 0.00000 140 12 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 141 2S 0.00001 -0.00013 -0.00034 0.00009 0.00031 142 13 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 143 2S -0.00000 0.00017 0.00044 0.00000 0.00011 144 14 H 1S 0.00000 -0.00016 -0.00037 -0.00011 0.00002 145 2S 0.00018 -0.00268 -0.00528 -0.00141 -0.00020 146 15 H 1S 0.00000 -0.00021 -0.00029 -0.00021 -0.00011 147 2S 0.00026 -0.00409 -0.00251 -0.00278 -0.00370 148 16 H 1S 0.00000 -0.00008 -0.00012 -0.00026 -0.00004 149 2S 0.00009 -0.00178 -0.00119 -0.00504 -0.00149 21 22 23 24 25 21 3S 0.32048 22 3PX 0.00000 0.03998 23 3PY 0.00000 0.00000 0.04056 24 3PZ 0.00000 -0.00000 -0.00000 0.14102 25 4XX -0.00171 0.00000 0.00000 0.00000 0.00162 26 4YY -0.00266 0.00000 0.00000 0.00000 -0.00018 27 4ZZ -0.00611 0.00000 0.00000 0.00000 -0.00000 28 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 31 3 C 1S 0.00033 0.00056 -0.00072 0.00001 0.00002 32 2S 0.00790 -0.00135 0.01505 0.00069 -0.00070 33 2PX 0.00850 0.00890 0.00135 0.00123 -0.00011 34 2PY 0.02068 0.00141 0.00562 0.00120 -0.00059 35 2PZ 0.00076 0.00093 0.00084 0.04529 0.00010 36 3S -0.00359 -0.00633 0.01538 -0.00158 -0.00254 37 3PX 0.00166 0.00833 0.00212 0.00187 -0.00065 38 3PY 0.00329 -0.00099 -0.00179 -0.00038 -0.00119 39 3PZ -0.00008 0.00126 0.00081 0.07554 0.00028 40 4XX -0.00083 -0.00005 0.00053 0.00017 0.00002 41 4YY 0.00144 0.00008 -0.00148 0.00001 0.00001 42 4ZZ -0.00040 0.00011 -0.00013 -0.00015 0.00001 43 4XY 0.00068 0.00023 0.00006 0.00006 0.00000 44 4XZ 0.00001 -0.00002 0.00002 0.00019 -0.00000 45 4YZ 0.00008 0.00002 0.00001 0.00123 0.00000 46 4 C 1S 0.00015 -0.00010 -0.00003 -0.00000 -0.00000 47 2S -0.00489 -0.00165 0.00030 -0.00013 0.00016 48 2PX -0.00745 0.00667 0.00192 0.00012 0.00067 49 2PY -0.00186 -0.00162 0.00002 -0.00032 0.00013 50 2PZ -0.00125 -0.00083 -0.00001 -0.00185 0.00003 51 3S -0.01234 0.00181 0.00091 0.00451 0.00069 52 3PX -0.01443 0.00577 0.00315 0.00214 0.00132 53 3PY -0.00261 -0.00173 -0.00027 -0.00044 0.00021 54 3PZ -0.00125 -0.00003 -0.00014 -0.00464 0.00004 55 4XX 0.00056 0.00042 0.00003 0.00042 -0.00001 56 4YY -0.00032 -0.00009 -0.00001 -0.00007 0.00001 57 4ZZ 0.00018 -0.00022 -0.00002 -0.00011 -0.00001 58 4XY 0.00002 0.00004 0.00005 -0.00004 0.00001 59 4XZ 0.00002 0.00016 0.00002 0.00044 0.00001 60 4YZ 0.00000 -0.00003 0.00001 -0.00002 0.00000 61 5 C 1S -0.00001 0.00004 -0.00000 0.00002 0.00000 62 2S 0.00015 -0.00117 -0.00001 -0.00047 -0.00000 63 2PX -0.00054 -0.00290 -0.00003 -0.00046 -0.00001 64 2PY 0.00004 0.00003 0.00009 0.00004 0.00000 65 2PZ -0.00002 -0.00063 -0.00004 0.00027 -0.00000 66 3S 0.00148 -0.00353 -0.00008 -0.00154 -0.00018 67 3PX -0.00232 -0.00431 0.00033 -0.00035 -0.00009 68 3PY 0.00002 0.00015 0.00007 0.00006 0.00001 69 3PZ 0.00019 -0.00062 -0.00004 0.00142 -0.00003 70 4XX -0.00028 -0.00027 0.00002 0.00008 0.00000 71 4YY 0.00008 0.00015 -0.00001 0.00000 0.00000 72 4ZZ 0.00001 -0.00006 -0.00000 -0.00002 -0.00000 73 4XY -0.00001 -0.00001 -0.00002 0.00000 0.00000 74 4XZ -0.00001 0.00000 0.00000 0.00002 0.00000 75 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 76 6 O 1S -0.00004 -0.00014 -0.00000 0.00002 -0.00000 77 2S 0.00075 0.00194 0.00000 -0.00022 0.00000 78 2PX -0.00234 -0.00318 -0.00127 -0.00004 -0.00000 79 2PY -0.00064 -0.00170 0.00001 0.00042 -0.00000 80 2PZ 0.00059 0.00048 0.00005 0.00008 0.00000 81 3S 0.00392 0.00684 0.00064 -0.00307 0.00000 82 3PX -0.01184 -0.01087 -0.00472 -0.00074 -0.00010 83 3PY -0.00315 -0.00570 0.00042 0.00136 -0.00006 84 3PZ 0.00354 0.00212 0.00044 0.00128 0.00004 85 4XX 0.00013 0.00023 0.00007 0.00015 0.00000 86 4YY -0.00014 -0.00036 -0.00004 0.00007 -0.00000 87 4ZZ 0.00005 0.00004 -0.00004 -0.00002 0.00000 88 4XY -0.00011 -0.00010 0.00000 0.00004 0.00000 89 4XZ -0.00007 -0.00006 -0.00003 -0.00000 0.00000 90 4YZ -0.00001 -0.00004 -0.00000 0.00000 0.00000 91 7 O 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 92 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 93 2PX 0.00001 0.00004 0.00000 -0.00001 0.00000 94 2PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 95 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00007 -0.00017 0.00000 0.00000 0.00000 97 3PX 0.00026 0.00055 0.00000 -0.00015 0.00000 98 3PY -0.00002 -0.00004 -0.00003 -0.00002 -0.00000 99 3PZ -0.00010 -0.00001 0.00002 0.00002 0.00000 100 4XX 0.00000 0.00001 0.00000 -0.00000 -0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 -0.00000 102 4ZZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 103 4XY 0.00000 0.00000 -0.00000 -0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 106 8 H 1S 0.00030 0.00000 -0.00004 -0.00056 -0.00000 107 2S 0.00247 0.00071 -0.00015 -0.00384 -0.00004 108 9 H 1S -0.00174 -0.00021 -0.00533 -0.00012 -0.00000 109 2S -0.00821 -0.00008 -0.01498 -0.00035 0.00001 110 10 C 1S -0.00017 0.00088 0.00010 0.00011 -0.00008 111 2S 0.00845 0.00426 0.00017 0.00080 0.00157 112 2PX 0.02802 0.00105 0.00076 0.00158 -0.00059 113 2PY 0.00600 0.00163 -0.00148 0.00020 0.00053 114 2PZ 0.00527 0.00181 0.00009 0.00016 0.00092 115 3S -0.00589 -0.00445 -0.00222 -0.00210 0.00262 116 3PX 0.01748 -0.00011 0.00032 -0.00072 0.00017 117 3PY 0.00560 0.00110 0.00088 -0.00022 0.00019 118 3PZ 0.00239 0.00055 -0.00011 0.00187 0.00056 119 4XX 0.00352 0.00030 0.00046 0.00092 0.00004 120 4YY -0.00232 -0.00086 -0.00019 -0.00011 -0.00003 121 4ZZ -0.00042 0.00039 -0.00005 -0.00037 -0.00003 122 4XY 0.00028 0.00004 0.00026 0.00008 -0.00003 123 4XZ 0.00059 0.00011 0.00006 0.00053 -0.00004 124 4YZ -0.00003 0.00001 0.00005 0.00007 -0.00007 125 11 N 1S 0.00009 0.00009 0.00000 0.00001 -0.00000 126 2S -0.00165 -0.00145 -0.00006 -0.00012 0.00000 127 2PX -0.00245 -0.00288 0.00042 -0.00138 0.00002 128 2PY 0.00113 0.00156 0.00036 0.00001 0.00001 129 2PZ -0.00159 -0.00109 0.00008 -0.00003 0.00001 130 3S -0.01104 -0.00761 -0.00074 -0.00240 0.00004 131 3PX -0.00653 -0.00491 0.00060 -0.00275 0.00018 132 3PY 0.00610 0.00461 0.00235 -0.00011 0.00013 133 3PZ -0.00835 -0.00475 0.00036 -0.00084 0.00006 134 4XX 0.00022 0.00014 0.00001 0.00024 -0.00000 135 4YY -0.00003 0.00010 -0.00002 0.00002 0.00000 136 4ZZ 0.00011 0.00001 0.00003 -0.00005 -0.00000 137 4XY -0.00003 -0.00004 -0.00001 -0.00002 0.00000 138 4XZ 0.00013 0.00014 -0.00002 -0.00000 -0.00000 139 4YZ -0.00005 -0.00006 -0.00001 -0.00000 0.00000 140 12 H 1S -0.00017 -0.00058 0.00021 -0.00060 -0.00000 141 2S -0.00062 -0.00150 0.00066 0.00105 -0.00000 142 13 H 1S 0.00020 0.00037 -0.00002 0.00009 -0.00000 143 2S 0.00213 0.00212 -0.00006 0.00068 -0.00001 144 14 H 1S -0.00218 -0.00019 -0.00066 -0.00032 0.00008 145 2S -0.00716 -0.00210 -0.00167 -0.00160 0.00042 146 15 H 1S -0.00476 -0.00107 -0.00119 -0.00136 -0.00002 147 2S -0.02116 -0.00151 -0.00403 -0.00787 -0.00059 148 16 H 1S -0.00193 -0.00209 -0.00255 -0.00122 -0.00001 149 2S -0.00851 -0.00494 -0.00881 -0.00604 -0.00027 26 27 28 29 30 26 4YY 0.00102 27 4ZZ 0.00010 0.00089 28 4XY 0.00000 0.00000 0.00164 29 4XZ -0.00000 0.00000 0.00000 0.00083 30 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00080 31 3 C 1S -0.00018 0.00000 -0.00015 -0.00000 -0.00003 32 2S 0.00207 -0.00038 0.00150 0.00001 0.00024 33 2PX 0.00151 -0.00009 0.00016 0.00001 0.00016 34 2PY -0.00050 -0.00067 0.00256 0.00013 0.00037 35 2PZ 0.00028 0.00008 0.00022 0.00065 0.00181 36 3S 0.00348 -0.00068 0.00043 -0.00004 0.00005 37 3PX 0.00053 0.00015 0.00021 -0.00002 0.00006 38 3PY 0.00035 -0.00047 0.00007 -0.00002 0.00001 39 3PZ 0.00012 -0.00023 0.00006 0.00041 0.00125 40 4XX -0.00009 0.00002 -0.00000 -0.00000 0.00001 41 4YY 0.00005 -0.00005 -0.00021 0.00001 -0.00002 42 4ZZ -0.00004 0.00001 -0.00002 0.00000 0.00001 43 4XY 0.00004 -0.00002 -0.00000 0.00000 0.00003 44 4XZ -0.00001 0.00000 -0.00000 0.00000 0.00000 45 4YZ 0.00001 0.00001 0.00003 0.00006 0.00009 46 4 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 47 2S -0.00002 0.00001 0.00006 0.00003 0.00000 48 2PX -0.00010 0.00001 0.00027 0.00016 0.00002 49 2PY -0.00000 0.00000 0.00001 0.00003 0.00000 50 2PZ -0.00000 -0.00000 0.00002 0.00000 0.00000 51 3S -0.00033 0.00019 0.00015 0.00012 0.00002 52 3PX -0.00066 0.00029 0.00030 0.00018 0.00005 53 3PY -0.00006 0.00002 0.00003 0.00003 0.00001 54 3PZ 0.00003 -0.00002 0.00002 0.00003 0.00000 55 4XX 0.00000 -0.00000 0.00001 0.00001 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 0.00001 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 0.00003 0.00001 -0.00000 0.00000 -0.00000 67 3PX 0.00001 0.00003 0.00001 0.00002 -0.00000 68 3PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 69 3PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 70 4XX -0.00000 0.00000 0.00000 0.00000 -0.00000 71 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 72 4ZZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 73 4XY 0.00000 0.00000 0.00000 -0.00000 0.00000 74 4XZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 76 6 O 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX -0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY -0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 81 3S -0.00001 0.00002 0.00000 -0.00003 0.00002 82 3PX -0.00000 0.00005 0.00003 0.00010 0.00008 83 3PY -0.00000 0.00002 0.00000 0.00003 0.00000 84 3PZ 0.00004 -0.00000 0.00001 0.00000 0.00000 85 4XX 0.00000 -0.00000 0.00000 0.00000 -0.00000 86 4YY 0.00000 0.00000 -0.00000 0.00000 0.00000 87 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 88 4XY -0.00000 -0.00000 0.00000 0.00000 0.00000 89 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 90 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 92 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 93 2PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 94 2PY 0.00000 -0.00000 0.00000 0.00000 -0.00000 95 2PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 96 3S -0.00000 0.00000 0.00000 0.00000 -0.00000 97 3PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 98 3PY 0.00000 0.00000 -0.00000 0.00000 0.00000 99 3PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 100 4XX 0.00000 0.00000 -0.00000 -0.00000 0.00000 101 4YY 0.00000 -0.00000 0.00000 0.00000 0.00000 102 4ZZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 103 4XY 0.00000 -0.00000 0.00000 0.00000 -0.00000 104 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 105 4YZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 106 8 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 107 2S 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 108 9 H 1S 0.00005 0.00000 -0.00001 -0.00000 -0.00000 109 2S 0.00027 0.00002 -0.00008 -0.00000 -0.00002 110 10 C 1S 0.00000 0.00000 -0.00004 -0.00003 -0.00000 111 2S -0.00031 -0.00012 0.00055 0.00052 0.00007 112 2PX -0.00087 -0.00022 0.00061 0.00095 0.00026 113 2PY 0.00002 -0.00008 0.00032 0.00018 0.00007 114 2PZ -0.00017 -0.00001 0.00025 0.00023 0.00006 115 3S -0.00134 0.00008 0.00042 0.00036 0.00007 116 3PX -0.00160 0.00013 0.00007 0.00014 0.00007 117 3PY -0.00027 -0.00004 0.00016 0.00005 0.00002 118 3PZ -0.00026 -0.00025 0.00006 0.00025 0.00006 119 4XX -0.00005 -0.00007 -0.00002 -0.00002 -0.00003 120 4YY 0.00001 0.00001 0.00000 0.00000 -0.00000 121 4ZZ 0.00001 0.00000 0.00002 0.00000 -0.00000 122 4XY 0.00000 -0.00003 -0.00006 -0.00004 0.00000 123 4XZ -0.00003 -0.00000 -0.00004 -0.00002 -0.00000 124 4YZ -0.00000 -0.00000 -0.00001 -0.00001 0.00000 125 11 N 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 126 2S -0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX -0.00000 0.00000 0.00001 0.00001 0.00000 128 2PY -0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ -0.00000 -0.00000 0.00001 0.00000 -0.00000 130 3S 0.00002 0.00004 0.00012 0.00003 -0.00001 131 3PX -0.00001 0.00003 0.00010 0.00003 0.00003 132 3PY -0.00003 0.00001 -0.00002 0.00002 -0.00001 133 3PZ 0.00003 0.00000 0.00007 0.00000 -0.00000 134 4XX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 137 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 138 4XZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 139 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 140 12 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 141 2S 0.00002 -0.00003 -0.00002 -0.00004 0.00002 142 13 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 143 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 144 14 H 1S 0.00001 -0.00001 0.00005 0.00002 0.00001 145 2S 0.00020 -0.00024 0.00014 0.00008 0.00003 146 15 H 1S 0.00002 0.00003 0.00003 0.00004 0.00006 147 2S 0.00041 0.00045 0.00003 0.00012 0.00026 148 16 H 1S 0.00002 0.00000 -0.00000 0.00000 0.00001 149 2S 0.00027 0.00002 -0.00013 -0.00003 0.00007 31 32 33 34 35 31 3 C 1S 2.05422 32 2S -0.01425 0.33128 33 2PX 0.00000 0.00000 0.38167 34 2PY 0.00000 0.00000 -0.00000 0.43511 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.34510 36 3S -0.03398 0.23485 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07930 -0.00000 -0.00000 38 3PY 0.00000 0.00000 -0.00000 0.07458 0.00000 39 3PZ 0.00000 0.00000 -0.00000 -0.00000 0.12920 40 4XX -0.00125 -0.00433 0.00000 0.00000 0.00000 41 4YY -0.00165 0.00367 0.00000 0.00000 0.00000 42 4ZZ -0.00091 -0.01056 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 -0.00015 -0.00107 -0.00008 -0.00006 47 2S -0.00014 0.00396 0.02171 0.00122 0.00128 48 2PX -0.00085 0.01834 0.04822 0.00530 0.00469 49 2PY -0.00032 0.00673 0.01819 -0.00091 0.00122 50 2PZ -0.00005 0.00105 0.00416 0.00026 0.00084 51 3S 0.00011 0.00072 0.03026 0.00120 0.00341 52 3PX -0.00095 0.01682 0.01883 0.00365 0.00498 53 3PY -0.00050 0.00600 0.01202 -0.00377 0.00101 54 3PZ -0.00023 0.00148 0.00285 0.00046 0.00190 55 4XX -0.00008 0.00183 0.00032 0.00143 0.00047 56 4YY 0.00001 -0.00027 -0.00032 -0.00006 -0.00001 57 4ZZ 0.00000 -0.00023 -0.00045 -0.00003 0.00003 58 4XY -0.00004 0.00082 0.00102 0.00004 0.00016 59 4XZ -0.00001 0.00022 0.00064 0.00017 0.00090 60 4YZ -0.00000 0.00007 0.00017 0.00000 0.00008 61 5 C 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 62 2S 0.00000 -0.00002 -0.00014 -0.00000 -0.00003 63 2PX 0.00000 -0.00006 -0.00011 0.00000 -0.00003 64 2PY 0.00000 -0.00002 -0.00005 0.00000 -0.00001 65 2PZ 0.00000 -0.00003 -0.00018 -0.00001 -0.00001 66 3S 0.00005 -0.00031 -0.00158 0.00012 -0.00030 67 3PX 0.00009 -0.00048 -0.00017 0.00006 -0.00032 68 3PY 0.00001 -0.00020 -0.00062 -0.00001 -0.00027 69 3PZ 0.00002 0.00011 -0.00044 0.00006 0.00021 70 4XX -0.00000 0.00001 0.00004 0.00000 -0.00001 71 4YY -0.00000 0.00000 0.00001 0.00000 0.00000 72 4ZZ 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 73 4XY -0.00000 0.00000 0.00002 0.00000 0.00001 74 4XZ 0.00000 -0.00000 0.00001 -0.00000 -0.00000 75 4YZ -0.00000 0.00000 0.00001 0.00000 0.00000 76 6 O 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 -0.00007 0.00004 -0.00024 82 3PX 0.00000 -0.00004 -0.00028 -0.00000 -0.00036 83 3PY -0.00000 0.00002 -0.00011 -0.00005 -0.00029 84 3PZ -0.00000 0.00014 0.00009 0.00013 -0.00008 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 O 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 92 2S -0.00000 0.00000 0.00000 -0.00000 0.00000 93 2PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 94 2PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 95 2PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 96 3S 0.00000 0.00000 0.00001 -0.00000 -0.00000 97 3PX 0.00000 -0.00001 -0.00005 -0.00000 -0.00001 98 3PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 99 3PZ -0.00000 0.00001 0.00005 0.00000 0.00000 100 4XX 0.00000 -0.00000 -0.00000 0.00000 0.00000 101 4YY -0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ -0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 104 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 106 8 H 1S 0.00000 -0.00007 -0.00024 0.00001 -0.00011 107 2S 0.00005 -0.00104 -0.00288 0.00018 -0.00272 108 9 H 1S -0.00219 0.03398 0.00935 0.08817 0.00046 109 2S -0.00160 0.01501 0.00640 0.05147 0.00044 110 10 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 -0.00002 -0.00007 -0.00004 -0.00001 112 2PX 0.00000 -0.00007 -0.00018 -0.00014 -0.00006 113 2PY 0.00000 -0.00005 -0.00011 -0.00007 -0.00001 114 2PZ 0.00000 -0.00001 -0.00006 -0.00003 0.00000 115 3S 0.00004 -0.00055 -0.00309 -0.00040 -0.00060 116 3PX 0.00011 -0.00154 -0.00310 -0.00195 -0.00109 117 3PY 0.00003 -0.00065 -0.00066 -0.00002 -0.00035 118 3PZ 0.00002 -0.00031 -0.00081 -0.00033 -0.00002 119 4XX 0.00000 -0.00000 -0.00001 -0.00001 0.00001 120 4YY -0.00000 0.00000 0.00001 0.00001 -0.00000 121 4ZZ -0.00000 0.00000 0.00000 0.00000 -0.00000 122 4XY -0.00000 0.00001 0.00001 0.00001 0.00001 123 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 124 4YZ -0.00000 0.00000 0.00001 0.00000 -0.00000 125 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 127 2PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 128 2PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 129 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 130 3S 0.00000 -0.00015 -0.00016 -0.00003 -0.00022 131 3PX 0.00000 -0.00012 0.00008 -0.00004 -0.00005 132 3PY -0.00000 0.00001 0.00003 -0.00008 0.00001 133 3PZ 0.00000 -0.00007 -0.00006 -0.00000 0.00002 134 4XX -0.00000 0.00000 -0.00000 -0.00000 0.00000 135 4YY -0.00000 0.00000 0.00000 -0.00000 0.00000 136 4ZZ -0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY -0.00000 0.00000 0.00000 -0.00000 0.00000 138 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 139 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 140 12 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 141 2S -0.00000 0.00003 -0.00000 -0.00000 0.00038 142 13 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 143 2S -0.00000 0.00000 0.00000 -0.00000 0.00001 144 14 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 145 2S -0.00000 0.00005 -0.00002 0.00007 -0.00001 146 15 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 147 2S -0.00000 0.00009 0.00022 0.00021 -0.00026 148 16 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 149 2S -0.00002 0.00041 0.00011 0.00092 -0.00029 36 37 38 39 40 36 3S 0.30781 37 3PX 0.00000 0.06577 38 3PY 0.00000 -0.00000 0.05460 39 3PZ 0.00000 -0.00000 0.00000 0.15440 40 4XX -0.00437 0.00000 0.00000 0.00000 0.00134 41 4YY 0.00411 0.00000 0.00000 0.00000 -0.00035 42 4ZZ -0.00741 0.00000 0.00000 0.00000 0.00015 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 0.00110 -0.00047 0.00040 -0.00008 -0.00008 47 2S -0.00384 0.01190 -0.00132 0.00071 0.00186 48 2PX 0.00346 0.01177 -0.00506 0.00183 0.00097 49 2PY 0.00831 0.01047 -0.00041 0.00086 0.00116 50 2PZ 0.00107 0.00148 0.00013 -0.00065 0.00035 51 3S -0.03550 0.00562 -0.00472 0.00421 0.00394 52 3PX -0.00534 0.00245 -0.00496 0.00359 0.00138 53 3PY 0.00755 0.00883 -0.00122 0.00093 0.00079 54 3PZ 0.00116 0.00100 0.00023 -0.00028 0.00028 55 4XX 0.00192 0.00005 0.00049 0.00048 -0.00005 56 4YY -0.00084 -0.00032 -0.00040 -0.00008 -0.00005 57 4ZZ -0.00002 -0.00023 0.00026 -0.00018 0.00000 58 4XY 0.00046 0.00013 0.00015 0.00006 0.00010 59 4XZ 0.00007 0.00011 0.00001 0.00109 -0.00001 60 4YZ 0.00004 0.00005 0.00001 0.00011 0.00000 61 5 C 1S 0.00005 0.00013 0.00002 0.00004 -0.00000 62 2S -0.00036 -0.00205 0.00013 -0.00100 0.00001 63 2PX 0.00072 -0.00065 0.00077 -0.00050 0.00002 64 2PY -0.00032 -0.00081 -0.00002 -0.00020 0.00001 65 2PZ 0.00045 -0.00094 0.00058 0.00013 0.00001 66 3S 0.00181 -0.00330 0.00130 -0.00215 0.00009 67 3PX -0.00086 -0.00075 -0.00019 -0.00090 0.00015 68 3PY 0.00040 -0.00055 -0.00039 -0.00053 0.00000 69 3PZ 0.00102 -0.00049 0.00034 0.00196 0.00002 70 4XX 0.00014 0.00025 0.00004 -0.00009 0.00000 71 4YY 0.00007 0.00028 -0.00001 0.00006 -0.00000 72 4ZZ -0.00012 -0.00042 -0.00001 -0.00002 0.00000 73 4XY -0.00000 0.00003 0.00000 0.00004 0.00000 74 4XZ -0.00009 -0.00007 -0.00005 0.00001 0.00000 75 4YZ 0.00003 0.00004 -0.00000 -0.00000 0.00000 76 6 O 1S 0.00000 0.00000 0.00001 0.00001 0.00000 77 2S -0.00001 -0.00001 -0.00007 -0.00013 -0.00000 78 2PX 0.00009 -0.00022 0.00029 -0.00048 0.00000 79 2PY 0.00032 0.00015 0.00026 -0.00024 -0.00000 80 2PZ 0.00001 0.00004 -0.00028 -0.00004 0.00000 81 3S -0.00012 -0.00056 0.00013 -0.00193 -0.00000 82 3PX 0.00081 -0.00091 0.00159 -0.00260 0.00001 83 3PY 0.00238 0.00078 0.00112 -0.00153 -0.00000 84 3PZ 0.00009 0.00023 -0.00133 0.00006 0.00000 85 4XX -0.00000 0.00004 -0.00002 0.00005 -0.00000 86 4YY 0.00004 0.00002 0.00005 -0.00001 0.00000 87 4ZZ -0.00001 -0.00000 -0.00006 0.00000 0.00000 88 4XY -0.00000 -0.00001 0.00002 -0.00001 0.00000 89 4XZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 90 4YZ -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 91 7 O 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 92 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 93 2PX -0.00009 -0.00012 -0.00003 0.00001 -0.00000 94 2PY 0.00000 0.00001 -0.00001 0.00001 -0.00000 95 2PZ 0.00002 0.00009 0.00001 0.00000 -0.00000 96 3S 0.00007 0.00014 0.00000 -0.00011 0.00000 97 3PX -0.00100 -0.00096 -0.00023 0.00001 -0.00000 98 3PY 0.00004 0.00011 -0.00008 0.00010 -0.00000 99 3PZ 0.00028 0.00085 0.00005 0.00004 -0.00000 100 4XX -0.00001 -0.00002 -0.00000 0.00001 -0.00000 101 4YY -0.00000 0.00000 -0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00001 0.00000 0.00000 -0.00000 103 4XY 0.00000 0.00000 -0.00000 0.00000 -0.00000 104 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 105 4YZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 106 8 H 1S -0.00030 -0.00111 0.00023 -0.00176 0.00000 107 2S 0.00176 -0.00097 0.00082 -0.00795 -0.00017 108 9 H 1S 0.05225 0.00285 0.03450 0.00025 -0.00121 109 2S 0.03551 0.00398 0.02744 0.00049 -0.00258 110 10 C 1S 0.00004 0.00005 0.00007 0.00000 -0.00000 111 2S -0.00072 -0.00128 -0.00088 -0.00006 0.00001 112 2PX -0.00219 -0.00025 -0.00290 -0.00059 0.00002 113 2PY -0.00125 -0.00125 -0.00092 -0.00010 0.00001 114 2PZ -0.00041 -0.00068 -0.00052 -0.00035 0.00000 115 3S -0.00679 -0.00456 -0.00444 -0.00144 0.00025 116 3PX -0.00891 -0.00160 -0.00702 -0.00208 0.00033 117 3PY -0.00387 -0.00067 -0.00084 -0.00078 0.00016 118 3PZ -0.00163 -0.00092 -0.00105 -0.00067 0.00008 119 4XX -0.00007 -0.00016 -0.00014 0.00015 -0.00000 120 4YY 0.00007 0.00027 0.00013 -0.00002 -0.00000 121 4ZZ 0.00006 0.00004 0.00004 -0.00004 -0.00000 122 4XY 0.00006 -0.00002 0.00002 0.00010 0.00000 123 4XZ -0.00002 0.00001 -0.00005 0.00005 0.00000 124 4YZ 0.00001 0.00010 0.00001 0.00003 0.00000 125 11 N 1S 0.00001 -0.00002 -0.00000 0.00000 -0.00000 126 2S -0.00016 0.00045 0.00003 -0.00009 0.00000 127 2PX -0.00023 -0.00018 -0.00002 -0.00011 0.00000 128 2PY -0.00005 0.00027 -0.00003 0.00003 0.00000 129 2PZ -0.00012 0.00062 0.00004 -0.00001 0.00000 130 3S -0.00166 0.00368 0.00010 -0.00150 0.00001 131 3PX -0.00065 -0.00071 -0.00007 -0.00007 -0.00001 132 3PY -0.00031 0.00168 -0.00049 0.00010 0.00001 133 3PZ -0.00077 0.00341 0.00020 -0.00000 -0.00000 134 4XX -0.00002 0.00002 -0.00001 0.00004 0.00000 135 4YY 0.00002 -0.00003 0.00000 0.00000 -0.00000 136 4ZZ 0.00001 -0.00006 -0.00000 0.00001 0.00000 137 4XY 0.00001 0.00001 -0.00000 0.00001 -0.00000 138 4XZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 139 4YZ 0.00000 -0.00001 0.00000 -0.00000 -0.00000 140 12 H 1S -0.00002 -0.00014 -0.00000 0.00010 0.00000 141 2S 0.00038 -0.00122 -0.00000 0.00242 -0.00001 142 13 H 1S 0.00000 -0.00001 -0.00000 0.00000 -0.00000 143 2S 0.00009 -0.00015 -0.00002 0.00008 0.00000 144 14 H 1S 0.00007 -0.00019 0.00010 -0.00001 -0.00000 145 2S 0.00095 -0.00148 0.00084 -0.00007 -0.00001 146 15 H 1S 0.00006 0.00017 0.00016 -0.00018 -0.00000 147 2S 0.00082 0.00230 0.00170 -0.00221 -0.00001 148 16 H 1S 0.00041 0.00010 0.00031 -0.00018 0.00000 149 2S 0.00433 0.00078 0.00363 -0.00153 0.00002 41 42 43 44 45 41 4YY 0.00192 42 4ZZ -0.00011 0.00092 43 4XY 0.00000 -0.00000 0.00143 44 4XZ -0.00000 0.00000 -0.00000 0.00032 45 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00083 46 4 C 1S 0.00001 0.00000 -0.00004 -0.00001 -0.00000 47 2S -0.00036 -0.00012 0.00078 0.00020 0.00005 48 2PX -0.00052 -0.00030 0.00173 0.00035 0.00016 49 2PY -0.00007 -0.00006 0.00009 0.00008 0.00001 50 2PZ -0.00007 0.00002 0.00012 0.00057 0.00005 51 3S -0.00181 -0.00045 0.00042 0.00006 0.00006 52 3PX -0.00175 -0.00019 0.00021 0.00006 0.00006 53 3PY -0.00058 -0.00003 0.00023 0.00002 0.00002 54 3PZ -0.00012 -0.00013 0.00002 0.00046 0.00005 55 4XX 0.00002 -0.00005 -0.00005 0.00000 0.00001 56 4YY 0.00001 0.00001 -0.00000 0.00000 -0.00000 57 4ZZ -0.00001 0.00001 -0.00003 0.00000 0.00000 58 4XY 0.00000 -0.00002 0.00000 -0.00000 -0.00000 59 4XZ -0.00000 -0.00000 0.00003 -0.00006 0.00004 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 0.00001 -0.00000 63 2PX -0.00001 -0.00000 -0.00001 0.00002 0.00000 64 2PY -0.00000 -0.00000 -0.00000 0.00001 -0.00000 65 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 66 3S -0.00005 -0.00002 -0.00008 0.00006 -0.00000 67 3PX -0.00017 0.00004 -0.00004 0.00003 0.00001 68 3PY -0.00001 -0.00000 0.00000 0.00001 0.00000 69 3PZ 0.00000 -0.00001 -0.00003 -0.00000 0.00000 70 4XX -0.00000 -0.00000 0.00000 -0.00000 0.00000 71 4YY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 72 4ZZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 73 4XY -0.00000 -0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 75 4YZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 76 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 78 2PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 79 2PY -0.00000 0.00000 -0.00000 -0.00000 0.00000 80 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 81 3S -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 82 3PX -0.00004 -0.00000 -0.00002 0.00001 -0.00001 83 3PY -0.00002 0.00002 -0.00002 -0.00001 0.00000 84 3PZ -0.00001 0.00000 -0.00002 -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 O 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 93 2PX 0.00000 0.00000 0.00000 -0.00000 -0.00000 94 2PY -0.00000 0.00000 -0.00000 -0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 96 3S -0.00000 0.00000 0.00000 -0.00000 -0.00000 97 3PX 0.00000 0.00000 0.00000 -0.00000 -0.00000 98 3PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 99 3PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 100 4XX 0.00000 0.00000 -0.00000 0.00000 -0.00000 101 4YY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 102 4ZZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 103 4XY -0.00000 -0.00000 -0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 105 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 106 8 H 1S -0.00000 0.00001 -0.00000 0.00003 -0.00000 107 2S 0.00002 0.00017 -0.00003 0.00013 -0.00002 108 9 H 1S 0.00549 -0.00076 0.00151 -0.00000 0.00010 109 2S 0.00504 -0.00096 0.00030 -0.00000 0.00002 110 10 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 111 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 112 2PX -0.00001 0.00000 0.00001 0.00000 0.00000 113 2PY -0.00000 0.00000 0.00001 0.00000 0.00000 114 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 115 3S -0.00020 0.00004 -0.00006 0.00002 -0.00002 116 3PX -0.00031 0.00006 -0.00003 0.00002 -0.00002 117 3PY -0.00006 0.00001 0.00003 0.00001 -0.00000 118 3PZ -0.00005 0.00000 -0.00000 -0.00000 0.00000 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 121 4ZZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 122 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 124 4YZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 125 11 N 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 126 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 127 2PX 0.00000 0.00000 -0.00000 0.00000 -0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 -0.00000 129 2PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 130 3S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 131 3PX 0.00001 0.00000 -0.00000 0.00000 -0.00000 132 3PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 133 3PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 134 4XX -0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 136 4ZZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 137 4XY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 138 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 139 4YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 140 12 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 141 2S 0.00000 0.00001 -0.00000 0.00000 0.00000 142 13 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 143 2S -0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 145 2S 0.00000 0.00000 -0.00001 0.00000 -0.00000 146 15 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 147 2S -0.00000 -0.00001 0.00000 -0.00000 -0.00001 148 16 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 149 2S -0.00014 0.00000 -0.00002 0.00000 -0.00002 46 47 48 49 50 46 4 C 1S 2.05356 47 2S -0.01206 0.31370 48 2PX 0.00000 0.00000 0.39931 49 2PY 0.00000 0.00000 0.00000 0.39697 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40417 51 3S -0.04328 0.27901 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.11045 0.00000 -0.00000 53 3PY 0.00000 0.00000 0.00000 0.10325 0.00000 54 3PZ 0.00000 0.00000 -0.00000 -0.00000 0.11317 55 4XX -0.00129 -0.00252 0.00000 0.00000 0.00000 56 4YY -0.00110 -0.00546 0.00000 0.00000 0.00000 57 4ZZ -0.00138 -0.00002 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 -0.00015 -0.00048 0.00001 -0.00090 62 2S -0.00018 0.00464 0.01084 -0.00023 0.02001 63 2PX -0.00025 0.00518 0.00205 -0.00058 0.01826 64 2PY -0.00011 0.00203 0.00189 -0.00035 0.00570 65 2PZ -0.00067 0.01341 0.02334 0.00176 0.02578 66 3S 0.00050 0.00141 0.01470 -0.00313 0.02274 67 3PX 0.00033 -0.00041 -0.00029 -0.00078 0.00458 68 3PY 0.00020 -0.00078 0.00011 0.00093 0.00004 69 3PZ 0.00102 -0.00419 0.00367 -0.00138 0.00214 70 4XX -0.00000 0.00016 -0.00039 0.00013 0.00038 71 4YY 0.00001 -0.00045 -0.00042 0.00003 -0.00100 72 4ZZ -0.00008 0.00178 0.00229 0.00064 0.00048 73 4XY -0.00002 0.00030 0.00014 0.00019 0.00094 74 4XZ -0.00007 0.00122 0.00008 0.00051 0.00157 75 4YZ -0.00001 0.00023 0.00031 0.00052 0.00032 76 6 O 1S -0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00008 -0.00002 -0.00016 -0.00021 78 2PX -0.00000 0.00001 -0.00002 0.00001 0.00001 79 2PY 0.00000 -0.00026 -0.00004 -0.00031 -0.00073 80 2PZ 0.00000 -0.00021 -0.00002 -0.00062 -0.00020 81 3S 0.00005 -0.00165 -0.00025 -0.00100 -0.00374 82 3PX -0.00001 0.00016 -0.00057 0.00011 0.00009 83 3PY 0.00026 -0.00455 -0.00051 -0.00272 -0.00832 84 3PZ 0.00017 -0.00364 -0.00017 -0.00665 -0.00188 85 4XX 0.00000 -0.00000 -0.00000 -0.00004 -0.00001 86 4YY 0.00000 0.00000 0.00000 -0.00007 0.00008 87 4ZZ -0.00000 0.00001 -0.00001 0.00006 0.00000 88 4XY -0.00000 0.00000 0.00001 0.00002 0.00000 89 4XZ 0.00000 -0.00000 0.00001 0.00000 -0.00001 90 4YZ -0.00000 0.00001 0.00000 0.00017 0.00006 91 7 O 1S -0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 93 2PX 0.00000 -0.00001 -0.00002 -0.00000 -0.00006 94 2PY -0.00000 0.00000 0.00000 -0.00000 0.00000 95 2PZ 0.00000 -0.00002 -0.00009 -0.00000 -0.00007 96 3S 0.00000 -0.00008 -0.00055 -0.00001 -0.00017 97 3PX 0.00001 -0.00047 -0.00030 -0.00004 -0.00141 98 3PY -0.00000 0.00005 0.00005 -0.00003 0.00014 99 3PZ 0.00003 -0.00100 -0.00297 -0.00000 -0.00170 100 4XX 0.00000 -0.00000 0.00000 0.00000 -0.00001 101 4YY 0.00000 0.00000 0.00000 -0.00000 -0.00000 102 4ZZ -0.00000 0.00000 0.00000 -0.00000 0.00000 103 4XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 104 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 106 8 H 1S -0.00194 0.03142 0.02254 0.00632 0.06873 107 2S -0.00137 0.01467 0.01223 0.00439 0.03922 108 9 H 1S 0.00000 -0.00005 -0.00013 -0.00020 -0.00001 109 2S 0.00009 -0.00143 -0.00296 -0.00431 -0.00016 110 10 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 111 2S -0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX -0.00000 0.00000 0.00000 0.00000 0.00000 113 2PY -0.00000 0.00000 0.00000 -0.00000 0.00000 114 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 115 3S -0.00000 0.00008 0.00037 0.00002 0.00002 116 3PX -0.00000 0.00018 0.00062 -0.00001 0.00006 117 3PY -0.00000 0.00003 0.00007 0.00000 0.00001 118 3PZ -0.00000 0.00002 0.00008 -0.00000 0.00000 119 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 120 4YY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 121 4ZZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 -0.00000 0.00000 -0.00000 123 4XZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 124 4YZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 125 11 N 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 126 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 -0.00000 0.00000 0.00000 128 2PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 129 2PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 130 3S 0.00000 -0.00000 -0.00000 0.00000 0.00000 131 3PX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 132 3PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 133 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 134 4XX -0.00000 0.00000 0.00000 -0.00000 -0.00000 135 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 136 4ZZ -0.00000 0.00000 0.00000 -0.00000 0.00000 137 4XY -0.00000 0.00000 0.00000 -0.00000 0.00000 138 4XZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 139 4YZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 143 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 144 14 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 145 2S 0.00000 -0.00000 -0.00001 0.00000 -0.00000 146 15 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 147 2S 0.00000 -0.00000 -0.00002 0.00000 0.00000 148 16 H 1S 0.00000 -0.00004 -0.00000 -0.00027 -0.00001 149 2S 0.00005 -0.00073 -0.00005 -0.00502 -0.00034 51 52 53 54 55 51 3S 0.53146 52 3PX 0.00000 0.10611 53 3PY 0.00000 0.00000 0.09056 54 3PZ 0.00000 -0.00000 0.00000 0.11187 55 4XX -0.00183 0.00000 0.00000 0.00000 0.00120 56 4YY -0.00439 0.00000 0.00000 0.00000 -0.00012 57 4ZZ -0.00070 0.00000 0.00000 0.00000 -0.00006 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 -0.00027 -0.00035 0.00012 -0.00156 -0.00000 62 2S 0.00339 0.00709 -0.00101 0.01790 0.00006 63 2PX 0.00621 -0.00217 -0.00040 0.01099 -0.00026 64 2PY 0.00442 0.00136 -0.00129 0.00328 -0.00000 65 2PZ 0.01945 0.01673 0.00094 0.00799 0.00010 66 3S -0.00244 0.01407 -0.00403 0.02481 0.00032 67 3PX -0.00608 0.00198 -0.00103 0.00033 -0.00038 68 3PY -0.00436 -0.00013 0.00272 -0.00163 -0.00004 69 3PZ -0.02339 0.00012 -0.00254 0.00002 0.00092 70 4XX 0.00004 -0.00057 0.00007 0.00033 0.00000 71 4YY -0.00326 -0.00099 -0.00026 -0.00240 0.00001 72 4ZZ 0.00662 0.00233 0.00081 0.00169 -0.00011 73 4XY 0.00050 -0.00006 -0.00003 0.00042 0.00000 74 4XZ 0.00140 -0.00001 0.00015 0.00028 -0.00001 75 4YZ 0.00022 0.00012 0.00025 0.00007 0.00002 76 6 O 1S -0.00013 0.00002 -0.00011 0.00002 -0.00000 77 2S 0.00180 -0.00028 0.00114 -0.00040 0.00000 78 2PX 0.00014 -0.00048 0.00004 0.00007 0.00000 79 2PY -0.00910 -0.00039 -0.00244 -0.00683 -0.00000 80 2PZ -0.00379 -0.00038 -0.00498 -0.00087 0.00000 81 3S 0.00513 -0.00080 0.00530 -0.00642 0.00013 82 3PX 0.00072 -0.00208 0.00028 0.00018 -0.00001 83 3PY -0.03714 -0.00122 -0.00545 -0.02158 -0.00016 84 3PZ -0.01541 -0.00105 -0.01462 -0.00197 0.00007 85 4XX 0.00001 0.00001 -0.00028 0.00005 0.00000 86 4YY -0.00071 -0.00002 -0.00037 -0.00017 -0.00000 87 4ZZ 0.00011 -0.00005 -0.00007 0.00006 -0.00000 88 4XY 0.00001 -0.00003 0.00001 -0.00000 0.00000 89 4XZ -0.00000 0.00002 -0.00000 -0.00000 0.00000 90 4YZ -0.00029 -0.00001 0.00002 -0.00004 -0.00000 91 7 O 1S -0.00001 0.00002 0.00000 -0.00001 -0.00000 92 2S 0.00001 -0.00018 -0.00001 -0.00011 0.00000 93 2PX -0.00036 -0.00090 -0.00002 -0.00175 -0.00000 94 2PY 0.00017 0.00003 0.00029 0.00018 0.00000 95 2PZ -0.00326 -0.00214 0.00006 -0.00263 0.00000 96 3S -0.00120 -0.00116 0.00004 0.00017 -0.00003 97 3PX -0.00172 -0.00228 -0.00008 -0.00559 -0.00003 98 3PY 0.00088 0.00014 0.00130 0.00073 0.00000 99 3PZ -0.01664 -0.00817 0.00022 -0.00810 0.00018 100 4XX 0.00001 -0.00008 -0.00000 -0.00015 -0.00000 101 4YY 0.00012 0.00003 -0.00000 0.00009 0.00000 102 4ZZ -0.00016 0.00007 0.00000 -0.00010 0.00000 103 4XY 0.00000 -0.00000 0.00001 0.00000 0.00000 104 4XZ -0.00016 -0.00006 0.00000 -0.00011 0.00000 105 4YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 106 8 H 1S 0.03148 0.01403 0.00292 0.04152 -0.00049 107 2S -0.01366 0.01262 0.00402 0.03899 -0.00054 108 9 H 1S -0.00172 -0.00275 -0.00286 -0.00019 -0.00001 109 2S -0.00682 -0.00982 -0.01001 -0.00057 -0.00021 110 10 C 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 111 2S 0.00005 0.00014 0.00001 -0.00001 -0.00000 112 2PX 0.00026 0.00050 0.00002 -0.00003 -0.00000 113 2PY 0.00002 0.00005 -0.00000 -0.00000 -0.00000 114 2PZ 0.00002 0.00005 0.00000 0.00000 -0.00000 115 3S 0.00140 0.00343 0.00012 -0.00000 -0.00001 116 3PX 0.00290 0.00425 -0.00010 0.00007 -0.00002 117 3PY 0.00038 0.00051 -0.00002 0.00000 -0.00000 118 3PZ 0.00043 0.00056 -0.00001 -0.00003 -0.00001 119 4XX -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 120 4YY 0.00000 -0.00000 -0.00000 0.00000 0.00000 121 4ZZ -0.00000 -0.00000 0.00000 0.00000 0.00000 122 4XY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 123 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 N 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX -0.00000 -0.00000 0.00000 -0.00000 0.00000 128 2PY -0.00000 -0.00000 0.00000 -0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00005 0.00006 0.00000 0.00004 0.00000 131 3PX -0.00008 -0.00016 0.00000 -0.00001 0.00000 132 3PY -0.00000 -0.00001 0.00000 -0.00000 0.00000 133 3PZ 0.00005 0.00007 0.00000 0.00001 0.00000 134 4XX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 135 4YY -0.00000 -0.00000 -0.00000 0.00000 0.00000 136 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 137 4XY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 138 4XZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 139 4YZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 140 12 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 141 2S -0.00006 -0.00008 -0.00000 -0.00004 -0.00000 142 13 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 143 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 144 14 H 1S -0.00000 -0.00001 0.00000 -0.00000 -0.00000 145 2S -0.00021 -0.00030 0.00003 -0.00001 -0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00019 -0.00006 0.00003 0.00010 0.00000 148 16 H 1S -0.00125 -0.00010 -0.00320 -0.00019 -0.00000 149 2S -0.00577 -0.00033 -0.01049 -0.00068 -0.00003 56 57 58 59 60 56 4YY 0.00160 57 4ZZ -0.00018 0.00117 58 4XY -0.00000 0.00000 0.00108 59 4XZ -0.00000 0.00000 0.00000 0.00183 60 4YZ -0.00000 0.00000 0.00000 0.00000 0.00058 61 5 C 1S 0.00000 -0.00005 -0.00001 -0.00008 -0.00001 62 2S -0.00035 0.00117 0.00013 0.00162 0.00020 63 2PX -0.00025 0.00122 0.00005 0.00023 0.00021 64 2PY 0.00001 0.00024 0.00011 0.00036 0.00019 65 2PZ -0.00044 0.00015 0.00025 0.00172 0.00033 66 3S -0.00152 0.00177 0.00010 0.00080 0.00002 67 3PX -0.00025 0.00095 -0.00001 -0.00005 0.00001 68 3PY -0.00003 0.00022 0.00006 0.00006 0.00011 69 3PZ -0.00040 -0.00007 0.00009 0.00020 0.00003 70 4XX 0.00002 -0.00010 0.00000 -0.00001 0.00001 71 4YY 0.00001 -0.00001 -0.00000 -0.00004 0.00000 72 4ZZ -0.00001 0.00002 -0.00004 -0.00002 0.00002 73 4XY 0.00001 -0.00001 -0.00001 0.00001 0.00002 74 4XZ 0.00001 -0.00006 -0.00000 0.00004 0.00003 75 4YZ 0.00001 0.00003 -0.00002 0.00001 0.00001 76 6 O 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 0.00004 0.00000 -0.00000 0.00005 80 2PZ 0.00002 -0.00001 0.00001 -0.00000 0.00006 81 3S -0.00001 -0.00008 -0.00001 0.00001 -0.00017 82 3PX -0.00000 0.00003 0.00004 -0.00002 0.00003 83 3PY 0.00006 0.00049 0.00002 -0.00003 0.00028 84 3PZ 0.00020 -0.00016 0.00006 -0.00001 0.00031 85 4XX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 86 4YY -0.00001 0.00002 0.00000 0.00000 0.00001 87 4ZZ 0.00001 -0.00001 0.00000 -0.00000 0.00001 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 0.00001 -0.00000 0.00000 0.00000 0.00003 91 7 O 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 92 2S 0.00000 -0.00000 0.00000 -0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00000 0.00000 -0.00000 0.00000 95 2PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 96 3S 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 97 3PX 0.00002 0.00009 0.00001 0.00000 0.00000 98 3PY -0.00000 -0.00001 0.00002 0.00000 0.00002 99 3PZ 0.00004 -0.00007 -0.00000 0.00004 0.00000 100 4XX -0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 102 4ZZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 103 4XY -0.00000 -0.00000 0.00000 -0.00000 0.00000 104 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 106 8 H 1S -0.00092 0.00256 0.00022 0.00274 0.00054 107 2S -0.00168 0.00259 0.00004 0.00058 0.00008 108 9 H 1S 0.00001 -0.00000 0.00000 -0.00000 0.00000 109 2S 0.00033 0.00000 -0.00009 -0.00002 -0.00001 110 10 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 112 2PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 113 2PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 114 2PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 115 3S 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 116 3PX 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 117 3PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 118 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 119 4XX 0.00000 0.00000 0.00000 0.00000 -0.00000 120 4YY -0.00000 -0.00000 0.00000 -0.00000 0.00000 121 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 122 4XY 0.00000 0.00000 -0.00000 0.00000 -0.00000 123 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 124 4YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 125 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 127 2PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 128 2PY -0.00000 0.00000 0.00000 -0.00000 0.00000 129 2PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 130 3S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 131 3PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 132 3PY 0.00000 0.00000 0.00000 -0.00000 0.00000 133 3PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 134 4XX 0.00000 -0.00000 0.00000 0.00000 0.00000 135 4YY -0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 138 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 139 4YZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 140 12 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 141 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 142 13 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 143 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 144 14 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 145 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 146 15 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 147 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 148 16 H 1S 0.00001 0.00000 -0.00000 0.00000 0.00001 149 2S -0.00009 0.00013 -0.00007 -0.00000 0.00005 61 62 63 64 65 61 5 C 1S 2.05401 62 2S -0.01659 0.37101 63 2PX 0.00000 0.00000 0.37623 64 2PY 0.00000 0.00000 -0.00000 0.34467 65 2PZ 0.00000 0.00000 -0.00000 0.00000 0.38467 66 3S -0.02135 0.18292 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.03973 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.04573 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00000 0.04540 70 4XX -0.00100 -0.00693 0.00000 0.00000 0.00000 71 4YY -0.00090 -0.01010 0.00000 0.00000 0.00000 72 4ZZ -0.00098 -0.00816 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 O 1S 0.00000 -0.00004 -0.00010 -0.00051 -0.00003 77 2S -0.00002 0.00062 0.00183 0.01020 0.00075 78 2PX -0.00011 0.00496 -0.00002 0.02039 -0.00030 79 2PY -0.00035 0.01634 0.01766 0.03454 0.00420 80 2PZ -0.00000 0.00022 -0.00078 0.00308 0.00143 81 3S 0.00058 -0.01326 -0.00007 0.00080 0.00038 82 3PX -0.00108 0.00898 0.00086 0.02313 -0.00043 83 3PY -0.00337 0.02967 0.01949 0.02674 0.00582 84 3PZ -0.00004 0.00042 -0.00091 0.00440 0.00258 85 4XX 0.00001 -0.00027 -0.00013 0.00014 0.00009 86 4YY -0.00025 0.00371 0.00296 0.00221 0.00055 87 4ZZ 0.00000 -0.00034 -0.00026 0.00027 0.00002 88 4XY -0.00016 0.00143 -0.00001 0.00158 0.00002 89 4XZ -0.00001 0.00012 0.00000 0.00032 0.00034 90 4YZ -0.00003 0.00035 0.00025 0.00063 0.00073 91 7 O 1S 0.00000 -0.00039 -0.00138 -0.00034 -0.00072 92 2S -0.00022 0.00512 0.01894 0.00471 0.00979 93 2PX -0.00137 0.02922 0.00926 0.02357 0.04367 94 2PY -0.00042 0.00926 0.02303 0.00428 0.00458 95 2PZ -0.00064 0.01323 0.04394 0.00488 -0.00057 96 3S -0.00143 -0.00809 0.00181 -0.00255 0.00516 97 3PX -0.00543 0.04129 0.00053 0.01801 0.03547 98 3PY -0.00195 0.01534 0.01765 0.01507 0.00236 99 3PZ -0.00223 0.01621 0.03544 0.00232 0.00493 100 4XX -0.00018 0.00258 -0.00068 0.00283 0.00489 101 4YY 0.00005 -0.00050 0.00093 0.00007 -0.00004 102 4ZZ 0.00004 0.00011 0.00281 0.00040 -0.00032 103 4XY -0.00025 0.00130 0.00105 0.00039 0.00160 104 4XZ -0.00043 0.00227 0.00184 0.00151 0.00001 105 4YZ -0.00013 0.00069 0.00200 0.00030 -0.00000 106 8 H 1S 0.00000 -0.00010 -0.00003 -0.00006 -0.00027 107 2S 0.00010 -0.00221 -0.00021 -0.00098 -0.00423 108 9 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 109 2S 0.00000 0.00000 -0.00003 0.00001 0.00004 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 112 2PX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 113 2PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 114 2PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 115 3S 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 116 3PX 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 117 3PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 118 3PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 119 4XX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 120 4YY -0.00000 0.00000 0.00000 -0.00000 0.00000 121 4ZZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 122 4XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 123 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 124 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 125 11 N 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 127 2PX 0.00000 0.00000 0.00000 -0.00000 -0.00000 128 2PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 129 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 130 3S -0.00000 0.00000 0.00000 -0.00000 -0.00000 131 3PX -0.00000 0.00000 0.00000 -0.00000 -0.00000 132 3PY -0.00000 0.00000 0.00000 -0.00000 -0.00000 133 3PZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 134 4XX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 135 4YY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 136 4ZZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 138 4XZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 139 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 140 12 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 141 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 142 13 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 143 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 144 14 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 145 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 146 15 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 147 2S -0.00000 0.00000 0.00001 -0.00000 -0.00000 148 16 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 149 2S -0.00001 0.00023 0.00057 0.00021 -0.00009 66 67 68 69 70 66 3S 0.19647 67 3PX 0.00000 0.05650 68 3PY 0.00000 0.00000 0.05332 69 3PZ 0.00000 0.00000 -0.00000 0.06245 70 4XX -0.00575 0.00000 0.00000 0.00000 0.00346 71 4YY -0.00479 0.00000 0.00000 0.00000 -0.00053 72 4ZZ -0.00233 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 O 1S 0.00076 0.00078 0.00123 -0.00012 0.00001 77 2S -0.01301 -0.00890 -0.01477 0.00116 -0.00021 78 2PX 0.00483 0.00271 0.00343 -0.00046 -0.00008 79 2PY 0.00904 0.00974 0.00030 -0.00122 0.00094 80 2PZ -0.00101 0.00007 0.00089 0.00881 -0.00013 81 3S -0.04257 -0.02212 -0.04943 0.00147 -0.00090 82 3PX 0.00848 0.00795 0.00419 -0.00084 -0.00176 83 3PY 0.01402 0.01502 -0.00032 -0.00258 0.00293 84 3PZ -0.00217 0.00009 0.00105 0.02134 -0.00047 85 4XX -0.00021 -0.00021 0.00129 0.00004 0.00001 86 4YY 0.00327 0.00217 0.00035 -0.00005 0.00007 87 4ZZ -0.00130 -0.00016 0.00112 -0.00006 -0.00001 88 4XY 0.00045 0.00010 0.00007 -0.00005 -0.00002 89 4XZ 0.00007 0.00002 0.00003 0.00015 -0.00000 90 4YZ 0.00002 0.00003 0.00002 0.00062 0.00001 91 7 O 1S 0.00110 -0.00007 0.00004 -0.00010 -0.00022 92 2S -0.01965 -0.00411 -0.00176 -0.00121 0.00224 93 2PX 0.00931 0.00242 0.00335 0.00353 -0.00304 94 2PY 0.00371 0.00184 0.01976 0.00095 0.00197 95 2PZ 0.00392 0.00452 0.00198 0.01298 0.00303 96 3S -0.06002 -0.00877 -0.00372 -0.00225 0.00507 97 3PX 0.01599 0.01284 0.00495 0.00535 -0.00396 98 3PY 0.00851 0.00241 0.04666 0.00158 0.00232 99 3PZ 0.00505 0.00679 0.00327 0.03264 0.00367 100 4XX 0.00203 -0.00191 0.00107 0.00146 -0.00032 101 4YY -0.00011 0.00127 -0.00064 0.00041 0.00007 102 4ZZ 0.00071 0.00206 0.00034 -0.00098 0.00022 103 4XY 0.00021 0.00002 0.00054 0.00004 -0.00001 104 4XZ 0.00043 0.00001 0.00010 0.00038 -0.00003 105 4YZ 0.00010 0.00009 0.00031 0.00015 0.00015 106 8 H 1S -0.00136 -0.00013 -0.00011 -0.00222 -0.00000 107 2S -0.00511 -0.00004 -0.00009 -0.00392 -0.00019 108 9 H 1S -0.00002 -0.00007 -0.00002 -0.00001 -0.00000 109 2S -0.00025 -0.00070 0.00001 -0.00007 -0.00001 110 10 C 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 111 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 112 2PX -0.00000 0.00002 0.00000 0.00000 0.00000 113 2PY -0.00000 0.00000 0.00000 -0.00000 0.00000 114 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 115 3S -0.00016 0.00004 -0.00000 -0.00000 0.00000 116 3PX -0.00014 0.00020 0.00000 0.00000 0.00000 117 3PY -0.00002 -0.00000 0.00001 -0.00000 0.00000 118 3PZ 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 119 4XX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 120 4YY 0.00000 -0.00000 0.00000 0.00000 -0.00000 121 4ZZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 122 4XY -0.00000 0.00000 0.00000 -0.00000 0.00000 123 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 124 4YZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 125 11 N 1S -0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 127 2PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 128 2PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 129 2PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 130 3S 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 131 3PX 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 132 3PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 133 3PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 134 4XX -0.00000 0.00000 -0.00000 0.00000 0.00000 135 4YY 0.00000 -0.00000 0.00000 0.00000 -0.00000 136 4ZZ -0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 138 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 139 4YZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 140 12 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 141 2S -0.00001 0.00001 -0.00000 0.00000 0.00000 142 13 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 143 2S -0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 145 2S -0.00001 -0.00000 0.00000 -0.00001 0.00000 146 15 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 147 2S 0.00010 0.00001 -0.00001 -0.00002 0.00000 148 16 H 1S 0.00045 0.00024 -0.00014 -0.00031 -0.00000 149 2S 0.00354 0.00149 -0.00060 -0.00110 0.00004 71 72 73 74 75 71 4YY 0.00506 72 4ZZ -0.00042 0.00381 73 4XY -0.00000 0.00000 0.00378 74 4XZ 0.00000 -0.00000 0.00000 0.00283 75 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00248 76 6 O 1S -0.00016 0.00000 -0.00011 -0.00001 -0.00002 77 2S 0.00340 -0.00029 0.00188 0.00022 0.00028 78 2PX 0.00459 -0.00019 -0.00010 0.00002 -0.00004 79 2PY 0.00122 -0.00102 0.00521 0.00064 0.00048 80 2PZ 0.00075 0.00008 0.00032 0.00045 0.00186 81 3S 0.00841 -0.00223 0.00213 0.00035 0.00031 82 3PX 0.00616 -0.00090 0.00015 -0.00002 -0.00014 83 3PY 0.00184 -0.00546 0.00236 0.00046 0.00015 84 3PZ 0.00123 -0.00011 0.00021 0.00056 0.00286 85 4XX -0.00014 0.00001 -0.00001 -0.00000 0.00001 86 4YY -0.00013 -0.00009 0.00026 0.00003 0.00006 87 4ZZ 0.00002 0.00002 -0.00003 0.00002 0.00004 88 4XY 0.00025 -0.00005 -0.00000 -0.00000 0.00000 89 4XZ 0.00007 0.00000 -0.00000 -0.00000 -0.00002 90 4YZ 0.00004 0.00002 0.00008 0.00004 0.00012 91 7 O 1S 0.00004 0.00000 -0.00022 -0.00039 -0.00014 92 2S -0.00088 -0.00029 0.00191 0.00355 0.00125 93 2PX -0.00092 0.00028 0.00058 0.00205 0.00288 94 2PY 0.00090 0.00108 0.00089 0.00309 0.00028 95 2PZ -0.00015 -0.00013 0.00321 -0.00066 -0.00001 96 3S -0.00089 -0.00031 0.00141 0.00198 0.00077 97 3PX -0.00055 0.00083 0.00004 0.00015 0.00108 98 3PY -0.00196 0.00188 0.00221 0.00115 0.00076 99 3PZ 0.00023 -0.00295 0.00130 0.00091 0.00006 100 4XX 0.00000 0.00016 0.00001 0.00005 0.00019 101 4YY -0.00004 0.00006 0.00003 0.00001 0.00002 102 4ZZ 0.00001 -0.00010 0.00004 -0.00001 -0.00001 103 4XY 0.00004 0.00001 0.00003 0.00012 0.00001 104 4XZ -0.00009 -0.00002 0.00009 -0.00000 0.00001 105 4YZ 0.00002 -0.00001 0.00000 0.00001 0.00000 106 8 H 1S 0.00000 0.00004 -0.00000 -0.00000 0.00001 107 2S 0.00026 0.00003 -0.00002 -0.00006 0.00001 108 9 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 109 2S -0.00000 0.00001 -0.00000 0.00000 -0.00000 110 10 C 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 111 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 112 2PX -0.00000 -0.00000 0.00000 0.00000 0.00000 113 2PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 114 2PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 115 3S 0.00000 -0.00000 0.00000 0.00000 0.00000 116 3PX -0.00000 -0.00000 0.00000 0.00000 0.00000 117 3PY -0.00000 0.00000 -0.00000 0.00000 -0.00000 118 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 119 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 120 4YY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 121 4ZZ -0.00000 0.00000 0.00000 -0.00000 0.00000 122 4XY -0.00000 -0.00000 0.00000 -0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 124 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 125 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 127 2PX 0.00000 -0.00000 0.00000 0.00000 -0.00000 128 2PY -0.00000 0.00000 -0.00000 -0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 130 3S 0.00000 -0.00000 0.00000 0.00000 -0.00000 131 3PX 0.00000 0.00000 0.00000 0.00000 -0.00000 132 3PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 133 3PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 134 4XX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 135 4YY -0.00000 0.00000 -0.00000 0.00000 0.00000 136 4ZZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 137 4XY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 138 4XZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 139 4YZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 140 12 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 141 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 142 13 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 143 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 144 14 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 145 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 146 15 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 147 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 148 16 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 149 2S -0.00001 -0.00006 -0.00001 -0.00005 -0.00009 76 77 78 79 80 76 6 O 1S 2.07861 77 2S -0.04269 0.51062 78 2PX 0.00000 0.00000 0.65327 79 2PY 0.00000 0.00000 0.00000 0.67191 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.68379 81 3S -0.04513 0.48764 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.20918 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.21282 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.21822 85 4XX -0.00047 -0.00284 0.00000 0.00000 0.00000 86 4YY -0.00041 -0.00470 0.00000 0.00000 0.00000 87 4ZZ -0.00041 -0.00462 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 93 2PX 0.00000 -0.00000 0.00001 -0.00003 -0.00001 94 2PY 0.00000 -0.00001 -0.00004 -0.00002 0.00000 95 2PZ -0.00000 0.00000 -0.00000 0.00001 -0.00000 96 3S 0.00002 -0.00042 -0.00039 0.00094 -0.00025 97 3PX 0.00002 -0.00043 0.00077 -0.00141 -0.00064 98 3PY 0.00007 -0.00129 -0.00324 -0.00079 0.00023 99 3PZ -0.00001 0.00010 -0.00030 0.00076 -0.00019 100 4XX -0.00000 0.00000 0.00000 -0.00001 0.00000 101 4YY -0.00000 0.00000 0.00000 -0.00000 0.00000 102 4ZZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 103 4XY 0.00000 -0.00000 -0.00000 0.00001 -0.00000 104 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 105 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 106 8 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 107 2S -0.00000 0.00005 -0.00000 0.00030 0.00019 108 9 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 109 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 110 10 C 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 111 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 112 2PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 113 2PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 114 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 115 3S -0.00000 0.00001 -0.00001 -0.00001 0.00000 116 3PX -0.00000 0.00002 0.00001 -0.00001 -0.00000 117 3PY 0.00000 -0.00001 -0.00001 -0.00000 0.00000 118 3PZ 0.00000 -0.00000 -0.00001 0.00000 -0.00000 119 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 120 4YY -0.00000 0.00000 0.00000 -0.00000 -0.00000 121 4ZZ -0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 123 4XZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 124 4YZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 125 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 127 2PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 128 2PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 129 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 130 3S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 131 3PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 132 3PY -0.00000 -0.00000 -0.00000 0.00000 0.00000 133 3PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 134 4XX 0.00000 -0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 -0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00000 137 4XY 0.00000 0.00000 -0.00000 0.00000 -0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 139 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 140 12 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 141 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S -0.00000 0.00000 0.00000 -0.00000 0.00000 144 14 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 145 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 146 15 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 147 2S -0.00000 0.00002 0.00012 0.00000 0.00001 148 16 H 1S 0.00000 -0.00003 -0.00000 -0.00004 -0.00012 149 2S 0.00009 -0.00145 0.00031 -0.00126 -0.00389 81 82 83 84 85 81 3S 0.88822 82 3PX 0.00000 0.27411 83 3PY 0.00000 0.00000 0.27632 84 3PZ 0.00000 0.00000 0.00000 0.28118 85 4XX -0.00558 0.00000 0.00000 0.00000 0.00067 86 4YY -0.01158 0.00000 0.00000 0.00000 -0.00004 87 4ZZ -0.01173 0.00000 0.00000 0.00000 0.00010 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 O 1S 0.00000 0.00001 -0.00001 0.00000 -0.00000 92 2S 0.00010 -0.00023 -0.00015 -0.00003 0.00000 93 2PX -0.00040 0.00087 -0.00181 -0.00048 0.00000 94 2PY -0.00267 -0.00341 -0.00194 0.00042 0.00002 95 2PZ 0.00037 -0.00023 0.00085 -0.00018 -0.00000 96 3S -0.00352 -0.00151 0.00637 -0.00142 -0.00003 97 3PX -0.00316 0.00366 -0.00619 -0.00277 -0.00001 98 3PY -0.01673 -0.01598 -0.00542 0.00168 0.00053 99 3PZ 0.00213 -0.00120 0.00435 -0.00153 -0.00001 100 4XX 0.00008 0.00013 -0.00028 -0.00001 -0.00000 101 4YY -0.00003 -0.00003 -0.00017 0.00005 0.00000 102 4ZZ 0.00013 -0.00003 -0.00004 0.00002 -0.00000 103 4XY -0.00021 -0.00007 0.00001 0.00000 0.00000 104 4XZ 0.00002 0.00001 -0.00000 -0.00001 0.00000 105 4YZ -0.00003 -0.00003 0.00002 -0.00001 0.00000 106 8 H 1S 0.00001 -0.00000 0.00010 0.00006 0.00000 107 2S -0.00006 0.00002 0.00224 0.00148 0.00002 108 9 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 109 2S 0.00001 -0.00004 -0.00008 -0.00008 0.00000 110 10 C 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 112 2PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 113 2PY -0.00000 -0.00000 0.00000 0.00000 0.00000 114 2PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 115 3S 0.00017 -0.00014 -0.00005 0.00002 -0.00001 116 3PX 0.00019 0.00012 -0.00006 -0.00003 -0.00001 117 3PY -0.00008 -0.00011 -0.00004 0.00001 0.00000 118 3PZ -0.00004 -0.00011 0.00000 -0.00006 0.00000 119 4XX -0.00000 -0.00001 -0.00000 -0.00000 0.00000 120 4YY -0.00000 0.00000 0.00000 -0.00000 -0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00000 122 4XY -0.00000 -0.00000 0.00000 0.00000 0.00000 123 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 125 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 127 2PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 128 2PY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 129 2PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 130 3S -0.00000 -0.00001 -0.00000 -0.00000 0.00000 131 3PX 0.00000 -0.00001 -0.00000 -0.00000 0.00000 132 3PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 133 3PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 134 4XX -0.00000 0.00000 0.00000 0.00000 -0.00000 135 4YY -0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 137 4XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 139 4YZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 141 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 144 14 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 145 2S -0.00001 -0.00003 0.00000 -0.00001 0.00000 146 15 H 1S -0.00000 0.00001 0.00000 0.00000 -0.00000 147 2S 0.00030 0.00126 0.00001 0.00009 -0.00001 148 16 H 1S -0.00143 0.00015 -0.00094 -0.00302 -0.00000 149 2S -0.00734 0.00223 -0.00456 -0.01502 -0.00004 86 87 88 89 90 86 4YY 0.00256 87 4ZZ -0.00019 0.00238 88 4XY 0.00000 -0.00000 0.00121 89 4XZ -0.00000 -0.00000 0.00000 0.00120 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 91 7 O 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 92 2S -0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 94 2PY 0.00001 0.00000 0.00001 0.00000 0.00000 95 2PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 96 3S 0.00011 0.00006 -0.00006 0.00001 -0.00004 97 3PX 0.00001 0.00014 0.00015 0.00001 0.00001 98 3PY 0.00018 0.00010 0.00000 0.00007 0.00002 99 3PZ 0.00001 -0.00002 -0.00001 -0.00001 0.00002 100 4XX 0.00000 -0.00000 0.00000 0.00000 0.00000 101 4YY -0.00000 0.00000 0.00000 -0.00000 0.00000 102 4ZZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 103 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 104 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 105 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 106 8 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 107 2S 0.00002 -0.00001 0.00000 -0.00000 -0.00000 108 9 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 109 2S -0.00000 -0.00000 0.00000 -0.00000 0.00000 110 10 C 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 111 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 112 2PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 113 2PY -0.00000 -0.00000 0.00000 -0.00000 0.00000 114 2PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 115 3S -0.00000 0.00000 -0.00000 -0.00000 0.00000 116 3PX -0.00000 0.00001 0.00000 -0.00000 -0.00000 117 3PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 118 3PZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 119 4XX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 120 4YY 0.00000 -0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 122 4XY 0.00000 -0.00000 0.00000 0.00000 -0.00000 123 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 124 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 125 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 127 2PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 128 2PY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 129 2PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 130 3S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 131 3PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 132 3PY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 133 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 -0.00000 0.00000 -0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 138 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 139 4YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 140 12 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 141 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 142 13 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 143 2S -0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 145 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 146 15 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 148 16 H 1S 0.00001 0.00003 0.00001 0.00001 0.00003 149 2S 0.00042 -0.00024 0.00001 0.00002 0.00013 91 92 93 94 95 91 7 O 1S 2.07834 92 2S -0.04268 0.50612 93 2PX 0.00000 0.00000 0.60283 94 2PY 0.00000 0.00000 -0.00000 0.71464 95 2PZ 0.00000 0.00000 -0.00000 0.00000 0.67469 96 3S -0.03922 0.44177 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.17481 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.22848 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.21016 100 4XX -0.00040 -0.00492 0.00000 0.00000 0.00000 101 4YY -0.00041 -0.00513 0.00000 0.00000 0.00000 102 4ZZ -0.00041 -0.00500 0.00000 0.00000 0.00000 103 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 107 2S -0.00000 0.00003 0.00004 0.00001 -0.00003 108 9 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 112 2PX -0.00000 0.00000 -0.00000 0.00000 0.00000 113 2PY -0.00000 0.00000 -0.00000 0.00000 0.00000 114 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 115 3S -0.00000 0.00000 0.00000 0.00000 0.00000 116 3PX -0.00000 0.00000 0.00000 0.00000 0.00000 117 3PY -0.00000 0.00000 0.00000 0.00000 0.00000 118 3PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 119 4XX 0.00000 0.00000 -0.00000 -0.00000 0.00000 120 4YY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 121 4ZZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 122 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 124 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 125 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 131 3PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 132 3PY -0.00000 0.00000 0.00000 0.00000 0.00000 133 3PZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 141 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S -0.00000 0.00000 0.00000 -0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 146 15 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 147 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 148 16 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 149 2S 0.00000 -0.00000 -0.00001 -0.00000 0.00000 96 97 98 99 100 96 3S 0.72237 97 3PX 0.00000 0.20689 98 3PY 0.00000 0.00000 0.29348 99 3PZ 0.00000 0.00000 0.00000 0.26553 100 4XX -0.01125 0.00000 0.00000 0.00000 0.00268 101 4YY -0.00773 0.00000 0.00000 0.00000 -0.00010 102 4ZZ -0.00916 0.00000 0.00000 0.00000 -0.00020 103 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S -0.00001 0.00003 0.00000 -0.00007 0.00000 107 2S 0.00017 0.00032 0.00009 -0.00004 0.00001 108 9 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 109 2S -0.00001 0.00003 0.00004 -0.00001 -0.00000 110 10 C 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 111 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 112 2PX 0.00000 -0.00000 0.00000 0.00000 -0.00000 113 2PY 0.00000 -0.00000 0.00000 0.00000 -0.00000 114 2PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 115 3S 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PX 0.00000 0.00000 0.00000 0.00000 -0.00000 117 3PY -0.00000 -0.00000 0.00000 0.00000 0.00000 118 3PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 119 4XX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 120 4YY -0.00000 -0.00000 0.00000 -0.00000 0.00000 121 4ZZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 122 4XY 0.00000 -0.00000 0.00000 0.00000 -0.00000 123 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 124 4YZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 125 11 N 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 126 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 127 2PX -0.00000 0.00000 0.00000 -0.00000 -0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 -0.00000 129 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 130 3S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 131 3PX -0.00000 0.00000 -0.00000 -0.00000 0.00000 132 3PY 0.00000 0.00000 0.00000 0.00000 -0.00000 133 3PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 134 4XX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 135 4YY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 136 4ZZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 137 4XY -0.00000 0.00000 -0.00000 0.00000 0.00000 138 4XZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 139 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 140 12 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 141 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 142 13 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 144 14 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 145 2S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 146 15 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 148 16 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 149 2S -0.00002 -0.00021 0.00001 0.00010 -0.00000 101 102 103 104 105 101 4YY 0.00109 102 4ZZ 0.00006 0.00171 103 4XY -0.00000 0.00000 0.00121 104 4XZ 0.00000 -0.00000 -0.00000 0.00131 105 4YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00086 106 8 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 107 2S 0.00000 -0.00002 -0.00000 -0.00000 0.00000 108 9 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 109 2S -0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 112 2PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 113 2PY 0.00000 0.00000 0.00000 -0.00000 0.00000 114 2PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 115 3S -0.00000 -0.00000 0.00000 0.00000 0.00000 116 3PX -0.00000 -0.00000 0.00000 0.00000 0.00000 117 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 119 4XX 0.00000 0.00000 -0.00000 0.00000 0.00000 120 4YY -0.00000 0.00000 0.00000 0.00000 -0.00000 121 4ZZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 122 4XY 0.00000 0.00000 -0.00000 -0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 127 2PX -0.00000 -0.00000 0.00000 0.00000 -0.00000 128 2PY 0.00000 -0.00000 0.00000 0.00000 -0.00000 129 2PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 130 3S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 131 3PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 132 3PY -0.00000 -0.00000 0.00000 0.00000 0.00000 133 3PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 134 4XX 0.00000 0.00000 -0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 -0.00000 0.00000 -0.00000 136 4ZZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 137 4XY 0.00000 0.00000 -0.00000 0.00000 -0.00000 138 4XZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 139 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 140 12 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 141 2S -0.00000 0.00000 0.00000 -0.00000 0.00000 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 106 107 108 109 110 106 8 H 1S 0.21297 107 2S 0.10007 0.12600 108 9 H 1S -0.00000 -0.00006 0.21335 109 2S 0.00000 0.00009 0.10309 0.13634 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 2.04985 111 2S -0.00000 -0.00000 -0.00000 -0.00007 -0.01188 112 2PX -0.00000 -0.00001 -0.00000 -0.00017 0.00000 113 2PY -0.00000 -0.00000 -0.00000 -0.00015 0.00000 114 2PZ -0.00000 0.00000 -0.00000 -0.00002 0.00000 115 3S -0.00000 -0.00012 -0.00013 -0.00141 -0.03387 116 3PX -0.00000 -0.00023 -0.00010 -0.00084 0.00000 117 3PY -0.00000 -0.00003 -0.00015 -0.00114 0.00000 118 3PZ -0.00000 -0.00002 -0.00002 -0.00010 0.00000 119 4XX 0.00000 0.00000 0.00000 0.00000 -0.00124 120 4YY 0.00000 0.00000 -0.00000 0.00001 -0.00133 121 4ZZ -0.00000 -0.00000 0.00000 -0.00000 -0.00134 122 4XY 0.00000 0.00000 -0.00000 -0.00002 0.00000 123 4XZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 124 4YZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 125 11 N 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 126 2S -0.00000 0.00000 -0.00000 0.00010 -0.00005 127 2PX -0.00000 -0.00000 0.00000 0.00008 -0.00020 128 2PY -0.00000 -0.00000 -0.00000 0.00003 -0.00040 129 2PZ 0.00000 0.00000 -0.00000 0.00009 -0.00006 130 3S -0.00000 -0.00000 0.00000 0.00132 0.00051 131 3PX 0.00000 0.00000 0.00005 0.00062 -0.00092 132 3PY -0.00000 -0.00000 -0.00009 0.00026 -0.00192 133 3PZ 0.00000 0.00000 -0.00000 0.00085 -0.00012 134 4XX -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 135 4YY 0.00000 0.00000 0.00000 0.00001 -0.00009 136 4ZZ -0.00000 -0.00000 -0.00000 -0.00001 0.00001 137 4XY 0.00000 0.00000 0.00000 0.00000 -0.00010 138 4XZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 139 4YZ -0.00000 -0.00000 0.00000 -0.00000 -0.00001 140 12 H 1S 0.00000 -0.00000 -0.00000 -0.00003 0.00000 141 2S 0.00000 0.00000 0.00004 0.00007 0.00013 142 13 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 143 2S -0.00000 -0.00000 0.00000 -0.00009 0.00012 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00166 145 2S 0.00000 0.00003 0.00000 0.00007 -0.00069 146 15 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00160 147 2S -0.00000 -0.00001 -0.00000 0.00002 -0.00040 148 16 H 1S -0.00000 -0.00009 -0.00000 -0.00001 0.00000 149 2S -0.00011 0.00025 -0.00001 -0.00036 -0.00000 111 112 113 114 115 111 2S 0.31131 112 2PX 0.00000 0.39066 113 2PY 0.00000 -0.00000 0.38197 114 2PZ 0.00000 -0.00000 0.00000 0.40877 115 3S 0.22207 0.00000 0.00000 0.00000 0.30756 116 3PX 0.00000 0.10381 -0.00000 -0.00000 0.00000 117 3PY 0.00000 -0.00000 0.08647 0.00000 0.00000 118 3PZ 0.00000 0.00000 -0.00000 0.10320 0.00000 119 4XX -0.00334 0.00000 0.00000 0.00000 -0.00317 120 4YY -0.00220 0.00000 0.00000 0.00000 -0.00084 121 4ZZ -0.00137 0.00000 0.00000 0.00000 -0.00046 122 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 123 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 124 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 125 11 N 1S -0.00009 -0.00029 -0.00063 -0.00010 0.00040 126 2S 0.00216 0.00572 0.01262 0.00195 -0.00595 127 2PX 0.00623 0.00292 0.01682 0.00260 0.00800 128 2PY 0.01425 0.01757 0.02346 0.00599 0.00286 129 2PZ 0.00162 0.00219 0.00492 -0.00061 0.00319 130 3S -0.00518 0.00767 0.01535 0.00431 -0.02329 131 3PX 0.00934 -0.00341 0.01437 0.00222 0.01013 132 3PY 0.02412 0.01710 0.01184 0.00469 -0.00241 133 3PZ 0.00091 0.00148 0.00174 -0.00438 0.00530 134 4XX -0.00004 -0.00039 0.00049 -0.00002 0.00003 135 4YY 0.00180 0.00225 0.00038 0.00055 0.00167 136 4ZZ -0.00038 -0.00023 -0.00084 0.00003 -0.00081 137 4XY 0.00134 0.00012 0.00122 0.00052 0.00071 138 4XZ 0.00004 -0.00010 0.00003 0.00017 -0.00002 139 4YZ 0.00005 0.00020 -0.00018 0.00050 0.00011 140 12 H 1S -0.00027 -0.00003 -0.00063 -0.00041 -0.00201 141 2S -0.00193 0.00008 -0.00525 -0.00405 -0.00281 142 13 H 1S -0.00023 -0.00073 -0.00019 -0.00008 -0.00504 143 2S -0.00159 -0.00637 -0.00113 -0.00080 -0.00671 144 14 H 1S 0.02846 0.02568 0.01984 0.05268 0.03034 145 2S 0.01327 0.01655 0.01053 0.03298 0.00538 146 15 H 1S 0.02615 0.00228 0.04390 0.04957 0.04000 147 2S 0.00596 0.00167 0.02781 0.03367 0.02257 148 16 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 149 2S 0.00002 -0.00007 0.00002 0.00001 -0.00051 116 117 118 119 120 116 3PX 0.09560 117 3PY -0.00000 0.06634 118 3PZ 0.00000 0.00000 0.08613 119 4XX 0.00000 0.00000 0.00000 0.00146 120 4YY 0.00000 0.00000 0.00000 -0.00022 0.00150 121 4ZZ 0.00000 0.00000 0.00000 -0.00008 -0.00006 122 4XY 0.00000 0.00000 0.00000 -0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 124 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 125 11 N 1S -0.00001 -0.00058 0.00010 -0.00000 -0.00007 126 2S 0.00028 0.00662 -0.00092 0.00001 0.00173 127 2PX -0.00089 0.00707 0.00158 -0.00036 0.00151 128 2PY 0.01246 0.00256 0.00605 0.00074 -0.00129 129 2PZ 0.00072 0.00276 0.00091 -0.00005 0.00108 130 3S -0.00356 0.00723 -0.00220 -0.00032 0.00474 131 3PX -0.00438 0.00714 0.00194 -0.00095 0.00137 132 3PY 0.01632 -0.00204 0.00782 0.00171 -0.00259 133 3PZ 0.00001 0.00196 0.00200 -0.00026 0.00180 134 4XX -0.00068 0.00057 -0.00014 0.00003 -0.00002 135 4YY 0.00187 -0.00005 0.00066 -0.00004 -0.00003 136 4ZZ -0.00040 -0.00095 -0.00026 -0.00002 -0.00007 137 4XY -0.00000 0.00007 0.00013 -0.00003 0.00006 138 4XZ 0.00001 0.00001 0.00012 0.00002 -0.00008 139 4YZ -0.00004 -0.00001 0.00057 -0.00004 0.00009 140 12 H 1S -0.00085 -0.00308 -0.00269 -0.00002 0.00003 141 2S -0.00025 -0.00780 -0.00605 -0.00026 -0.00014 142 13 H 1S -0.00061 -0.00130 -0.00040 0.00018 -0.00004 143 2S -0.00511 -0.00135 -0.00076 0.00094 -0.00063 144 14 H 1S 0.01707 0.01482 0.03053 -0.00068 -0.00066 145 2S 0.01750 0.01228 0.02932 -0.00074 -0.00102 146 15 H 1S 0.00135 0.02504 0.02889 -0.00103 0.00156 147 2S 0.00175 0.02133 0.02698 -0.00277 0.00321 148 16 H 1S -0.00003 0.00001 -0.00003 -0.00000 0.00000 149 2S -0.00058 0.00017 -0.00002 -0.00000 0.00000 121 122 123 124 125 121 4ZZ 0.00105 122 4XY -0.00000 0.00162 123 4XZ -0.00000 -0.00000 0.00144 124 4YZ -0.00000 -0.00000 0.00000 0.00215 125 11 N 1S 0.00001 -0.00009 -0.00001 -0.00001 2.06074 126 2S -0.00031 0.00188 0.00011 0.00027 -0.02662 127 2PX -0.00012 0.00020 -0.00001 0.00074 0.00000 128 2PY -0.00013 0.00129 0.00094 0.00097 0.00000 129 2PZ 0.00011 0.00096 0.00022 0.00046 0.00000 130 3S -0.00177 0.00176 -0.00000 -0.00007 -0.03662 131 3PX -0.00016 -0.00004 0.00000 0.00033 0.00000 132 3PY 0.00032 0.00016 0.00056 0.00032 0.00000 133 3PZ -0.00057 0.00047 0.00059 0.00119 0.00000 134 4XX -0.00003 0.00001 0.00000 -0.00006 -0.00100 135 4YY -0.00000 0.00007 -0.00002 0.00002 -0.00062 136 4ZZ 0.00003 -0.00013 -0.00000 -0.00002 -0.00071 137 4XY -0.00003 0.00002 0.00000 0.00001 0.00000 138 4XZ 0.00000 -0.00000 -0.00000 0.00002 0.00000 139 4YZ 0.00000 0.00000 0.00004 -0.00000 0.00000 140 12 H 1S 0.00006 -0.00002 0.00001 0.00015 -0.00157 141 2S 0.00058 -0.00011 -0.00002 0.00035 0.00051 142 13 H 1S 0.00000 0.00002 0.00005 -0.00001 -0.00158 143 2S 0.00008 -0.00009 0.00010 -0.00003 0.00044 144 14 H 1S 0.00198 0.00114 0.00222 0.00219 0.00000 145 2S 0.00227 0.00026 0.00043 0.00056 0.00015 146 15 H 1S 0.00061 0.00024 0.00038 0.00443 -0.00000 147 2S 0.00046 0.00008 0.00008 0.00117 -0.00011 148 16 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 149 2S 0.00000 -0.00001 -0.00001 0.00000 0.00000 126 127 128 129 130 126 2S 0.39892 127 2PX 0.00000 0.46435 128 2PY 0.00000 -0.00000 0.54557 129 2PZ 0.00000 -0.00000 0.00000 0.57219 130 3S 0.36030 0.00000 0.00000 0.00000 0.59555 131 3PX 0.00000 0.12119 0.00000 -0.00000 0.00000 132 3PY 0.00000 -0.00000 0.19308 0.00000 0.00000 133 3PZ 0.00000 -0.00000 0.00000 0.20265 0.00000 134 4XX 0.00427 0.00000 0.00000 0.00000 0.00603 135 4YY -0.00584 0.00000 0.00000 0.00000 -0.00853 136 4ZZ -0.00359 0.00000 0.00000 0.00000 -0.00701 137 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 138 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 139 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 140 12 H 1S 0.02466 0.01588 0.01406 0.06462 0.03375 141 2S -0.00711 0.00629 0.00545 0.02682 -0.02827 142 13 H 1S 0.02499 0.08051 0.00922 0.00508 0.03237 143 2S -0.00603 0.03237 0.00378 0.00222 -0.02770 144 14 H 1S -0.00011 0.00001 -0.00011 -0.00019 -0.00329 145 2S -0.00237 0.00016 -0.00193 -0.00340 -0.01285 146 15 H 1S -0.00001 -0.00004 -0.00029 -0.00004 0.00095 147 2S 0.00152 -0.00108 -0.00757 -0.00096 0.01527 148 16 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 149 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 131 132 133 134 135 131 3PX 0.11880 132 3PY 0.00000 0.27135 133 3PZ -0.00000 0.00000 0.27856 134 4XX 0.00000 0.00000 0.00000 0.00105 135 4YY 0.00000 0.00000 0.00000 -0.00009 0.00149 136 4ZZ 0.00000 0.00000 0.00000 -0.00018 -0.00018 137 4XY 0.00000 0.00000 0.00000 -0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 140 12 H 1S 0.01441 0.00792 0.06394 -0.00101 -0.00177 141 2S 0.00954 0.00383 0.04486 -0.00197 -0.00155 142 13 H 1S 0.06767 0.01096 0.00667 0.00441 -0.00037 143 2S 0.04413 0.00791 0.00524 0.00259 -0.00012 144 14 H 1S 0.00015 -0.00073 -0.00296 -0.00001 0.00005 145 2S 0.00063 -0.00179 -0.01075 -0.00037 0.00012 146 15 H 1S -0.00089 -0.00754 -0.00106 0.00000 0.00003 147 2S -0.00368 -0.03241 -0.00463 0.00011 -0.00016 148 16 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 149 2S -0.00001 -0.00000 -0.00000 0.00000 0.00000 136 137 138 139 140 136 4ZZ 0.00244 137 4XY -0.00000 0.00118 138 4XZ -0.00000 0.00000 0.00130 139 4YZ 0.00000 0.00000 -0.00000 0.00164 140 12 H 1S 0.00727 0.00008 0.00233 0.00104 0.20695 141 2S 0.00578 -0.00000 0.00032 0.00008 0.07859 142 13 H 1S -0.00047 0.00225 0.00186 0.00029 -0.00115 143 2S -0.00047 0.00026 0.00027 0.00006 -0.00837 144 14 H 1S 0.00005 -0.00000 -0.00000 0.00009 0.00000 145 2S 0.00081 -0.00002 -0.00002 0.00024 0.00062 146 15 H 1S -0.00001 0.00002 0.00000 0.00000 -0.00001 147 2S -0.00037 0.00000 0.00001 -0.00003 -0.00087 148 16 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 149 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 141 142 143 144 145 141 2S 0.08863 142 13 H 1S -0.00843 0.20777 143 2S -0.01311 0.07834 0.08440 144 14 H 1S 0.00062 -0.00002 -0.00060 0.21588 145 2S 0.00531 -0.00099 -0.00274 0.10939 0.14631 146 15 H 1S -0.00073 -0.00000 -0.00024 -0.00052 -0.00839 147 2S -0.00509 -0.00034 -0.00192 -0.00925 -0.02896 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 149 2S 0.00001 0.00000 0.00000 0.00004 0.00074 146 147 148 149 146 15 H 1S 0.21610 147 2S 0.11850 0.18442 148 16 H 1S 0.00000 0.00001 0.21720 149 2S 0.00001 0.00011 0.10686 0.14628 Gross orbital populations: 1 1 1 C 1S 1.99272 2 2S 0.70091 3 2PX 0.67857 4 2PY 0.73626 5 2PZ 0.59845 6 3S 0.55236 7 3PX 0.22289 8 3PY 0.22907 9 3PZ 0.20445 10 4XX -0.00071 11 4YY 0.00914 12 4ZZ -0.00094 13 4XY 0.01274 14 4XZ 0.01506 15 4YZ 0.01456 16 2 C 1S 1.99202 17 2S 0.71974 18 2PX 0.71654 19 2PY 0.74092 20 2PZ 0.58682 21 3S 0.47718 22 3PX 0.05904 23 3PY 0.14415 24 3PZ 0.36136 25 4XX 0.00546 26 4YY -0.00419 27 4ZZ -0.01936 28 4XY 0.01518 29 4XZ 0.00693 30 4YZ 0.00658 31 3 C 1S 1.99205 32 2S 0.71022 33 2PX 0.67772 34 2PY 0.77417 35 2PZ 0.58189 36 3S 0.58149 37 3PX 0.21963 38 3PY 0.18972 39 3PZ 0.40077 40 4XX -0.00454 41 4YY 0.02062 42 4ZZ -0.02235 43 4XY 0.01259 44 4XZ 0.00307 45 4YZ 0.00600 46 4 C 1S 1.99259 47 2S 0.68695 48 2PX 0.70116 49 2PY 0.68632 50 2PZ 0.71130 51 3S 0.63911 52 3PX 0.25520 53 3PY 0.25969 54 3PZ 0.31347 55 4XX 0.00106 56 4YY -0.00649 57 4ZZ 0.00581 58 4XY 0.00934 59 4XZ 0.01466 60 4YZ 0.00491 61 5 C 1S 1.99228 62 2S 0.72847 63 2PX 0.64486 64 2PY 0.60777 65 2PZ 0.65777 66 3S 0.28877 67 3PX 0.10659 68 3PY 0.12290 69 3PZ 0.15280 70 4XX 0.00310 71 4YY 0.00300 72 4ZZ -0.00185 73 4XY 0.03081 74 4XZ 0.02313 75 4YZ 0.01880 76 6 O 1S 1.99255 77 2S 0.91038 78 2PX 0.93522 79 2PY 0.96791 80 2PZ 0.97081 81 3S 1.05271 82 3PX 0.54411 83 3PY 0.52132 84 3PZ 0.55543 85 4XX -0.00444 86 4YY -0.00121 87 4ZZ -0.00389 88 4XY 0.00608 89 4XZ 0.00647 90 4YZ 0.00629 91 7 O 1S 1.99242 92 2S 0.90905 93 2PX 0.89737 94 2PY 1.01132 95 2PZ 0.96727 96 3S 1.02406 97 3PX 0.48608 98 3PY 0.59844 99 3PZ 0.55216 100 4XX -0.00240 101 4YY -0.01058 102 4ZZ -0.00782 103 4XY 0.00604 104 4XZ 0.00707 105 4YZ 0.00449 106 8 H 1S 0.52443 107 2S 0.30440 108 9 H 1S 0.52555 109 2S 0.32060 110 10 C 1S 1.99209 111 2S 0.68433 112 2PX 0.69693 113 2PY 0.68249 114 2PZ 0.71688 115 3S 0.56336 116 3PX 0.26826 117 3PY 0.25691 118 3PZ 0.32217 119 4XX -0.00081 120 4YY 0.00293 121 4ZZ 0.00024 122 4XY 0.01272 123 4XZ 0.01087 124 4YZ 0.01567 125 11 N 1S 1.99181 126 2S 0.78604 127 2PX 0.75869 128 2PY 0.85196 129 2PZ 0.88531 130 3S 0.90020 131 3PX 0.39039 132 3PY 0.54378 133 3PZ 0.58198 134 4XX 0.01436 135 4YY -0.00844 136 4ZZ -0.00062 137 4XY 0.00774 138 4XZ 0.00660 139 4YZ 0.00457 140 12 H 1S 0.51034 141 2S 0.18424 142 13 H 1S 0.51132 143 2S 0.18270 144 14 H 1S 0.52849 145 2S 0.30786 146 15 H 1S 0.52882 147 2S 0.32541 148 16 H 1S 0.53142 149 2S 0.30908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103495 0.307296 -0.077886 0.242018 -0.106913 0.184082 2 C 0.307296 4.849620 0.637732 -0.070545 -0.017446 -0.033895 3 C -0.077886 0.637732 5.030106 0.279080 -0.011557 -0.003318 4 C 0.242018 -0.070545 0.279080 5.478106 0.290813 -0.160860 5 C -0.106913 -0.017446 -0.011557 0.290813 4.388308 0.237299 6 O 0.184082 -0.033895 -0.003318 -0.160860 0.237299 8.322604 7 O 0.004410 0.000317 -0.000796 -0.061076 0.616438 -0.055873 8 H -0.011636 -0.000236 -0.015980 0.333847 -0.020893 0.004395 9 H 0.012942 -0.041886 0.365664 -0.043879 -0.001111 -0.000222 10 C -0.057337 0.356703 -0.076600 0.016410 -0.000123 -0.000237 11 N 0.002554 -0.056901 0.002494 0.000031 -0.000008 -0.000022 12 H -0.000006 -0.001693 0.001934 -0.000180 0.000005 -0.000003 13 H -0.000147 0.006208 0.000010 0.000004 0.000000 0.000000 14 H 0.000384 -0.025094 0.000293 -0.000507 -0.000020 -0.000052 15 H 0.001019 -0.055742 0.003058 0.000243 0.000090 0.001791 16 H 0.361254 -0.046069 0.008827 -0.028434 0.004307 -0.035953 7 8 9 10 11 12 1 C 0.004410 -0.011636 0.012942 -0.057337 0.002554 -0.000006 2 C 0.000317 -0.000236 -0.041886 0.356703 -0.056901 -0.001693 3 C -0.000796 -0.015980 0.365664 -0.076600 0.002494 0.001934 4 C -0.061076 0.333847 -0.043879 0.016410 0.000031 -0.000180 5 C 0.616438 -0.020893 -0.001111 -0.000123 -0.000008 0.000005 6 O -0.055873 0.004395 -0.000222 -0.000237 -0.000022 -0.000003 7 O 7.931083 0.000533 0.000067 0.000007 -0.000000 -0.000000 8 H 0.000533 0.539099 0.000031 -0.000421 0.000003 0.000002 9 H 0.000067 0.000031 0.555878 -0.004295 0.003274 0.000079 10 C 0.000007 -0.000421 -0.004295 5.015721 0.317130 -0.037305 11 N -0.000000 0.000003 0.003274 0.317130 6.908217 0.310189 12 H -0.000000 0.000002 0.000079 -0.037305 0.310189 0.452758 13 H -0.000000 -0.000000 -0.000093 -0.031726 0.308833 -0.031065 14 H -0.000000 0.000028 0.000071 0.362826 -0.038440 0.006555 15 H -0.000000 -0.000008 0.000016 0.365374 -0.042936 -0.006695 16 H -0.000131 0.000059 -0.000383 -0.001097 -0.000039 0.000006 13 14 15 16 1 C -0.000147 0.000384 0.001019 0.361254 2 C 0.006208 -0.025094 -0.055742 -0.046069 3 C 0.000010 0.000293 0.003058 0.008827 4 C 0.000004 -0.000507 0.000243 -0.028434 5 C 0.000000 -0.000020 0.000090 0.004307 6 O 0.000000 -0.000052 0.001791 -0.035953 7 O -0.000000 -0.000000 -0.000000 -0.000131 8 H -0.000000 0.000028 -0.000008 0.000059 9 H -0.000093 0.000071 0.000016 -0.000383 10 C -0.031726 0.362826 0.365374 -0.001097 11 N 0.308833 -0.038440 -0.042936 -0.000039 12 H -0.031065 0.006555 -0.006695 0.000006 13 H 0.448851 -0.004351 -0.002505 0.000002 14 H -0.004351 0.580976 -0.047131 0.000814 15 H -0.002505 -0.047131 0.637529 0.000130 16 H 0.000002 0.000814 0.000130 0.577204 Mulliken charges: 1 1 C 0.034471 2 C 0.191632 3 C -0.143060 4 C -0.275071 5 C 0.620812 6 O -0.459737 7 O -0.434978 8 H 0.171176 9 H 0.153847 10 C -0.225029 11 N -0.714380 12 H 0.305420 13 H 0.305978 14 H 0.163648 15 H 0.145768 16 H 0.159503 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.193974 2 C 0.191632 3 C 0.010788 4 C -0.103895 5 C 0.620812 6 O -0.459737 7 O -0.434978 10 C 0.084386 11 N -0.102982 Electronic spatial extent (au): = 1238.5048 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7253 Y= 0.8610 Z= 1.6020 Tot= 4.1455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6995 YY= -51.0658 ZZ= -49.7531 XY= -2.0792 XZ= 10.1201 YZ= 1.8794 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5267 YY= 1.1070 ZZ= 2.4197 XY= -2.0792 XZ= 10.1201 YZ= 1.8794 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.4152 YYY= -0.3618 ZZZ= -6.8991 XYY= 0.4618 XXY= 17.0215 XXZ= -1.6752 XZZ= -4.5962 YZZ= -0.5023 YYZ= 1.4783 XYZ= -5.2531 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1081.8105 YYYY= -225.3370 ZZZZ= -187.5851 XXXY= -9.2324 XXXZ= 83.1333 YYYX= -0.5650 YYYZ= 5.4942 ZZZX= 12.6227 ZZZY= 5.4364 XXYY= -243.1111 XXZZ= -207.8273 YYZZ= -66.9895 XXYZ= 4.5503 YYXZ= 5.2772 ZZXY= 4.6671 N-N= 4.311824177979D+02 E-N=-1.883903237056D+03 KE= 4.340515488729D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.185803 29.027253 2 O -19.142146 29.025738 3 O -14.328634 21.959563 4 O -10.315240 15.887911 5 O -10.263502 15.890636 6 O -10.232100 15.886166 7 O -10.219939 15.886366 8 O -10.213702 15.876303 9 O -10.212736 15.887060 10 O -1.101078 2.365367 11 O -1.028877 2.720686 12 O -0.901256 1.711632 13 O -0.867902 1.730875 14 O -0.730953 1.607450 15 O -0.667412 1.653105 16 O -0.666347 1.648066 17 O -0.568287 1.561403 18 O -0.525813 1.246771 19 O -0.515465 1.476173 20 O -0.507961 1.539369 21 O -0.480154 1.368142 22 O -0.473092 1.630744 23 O -0.451833 1.923577 24 O -0.433853 1.641263 25 O -0.411286 1.306607 26 O -0.388821 1.769488 27 O -0.377134 1.718204 28 O -0.361177 1.692916 29 O -0.330980 1.774798 30 O -0.302041 1.976805 31 O -0.290448 2.108680 32 O -0.256132 1.838140 33 O -0.245783 1.688516 34 V -0.021517 1.578543 35 V 0.022146 2.070990 36 V 0.067956 1.119971 37 V 0.101356 1.579530 38 V 0.109047 1.526734 39 V 0.119652 1.208933 40 V 0.129479 1.381352 41 V 0.143230 1.279603 42 V 0.144954 1.215886 43 V 0.165393 1.259391 44 V 0.177290 1.607809 45 V 0.186425 1.325137 46 V 0.212198 1.830102 47 V 0.248665 1.973745 48 V 0.257702 2.039788 49 V 0.310378 2.682821 50 V 0.327181 1.668045 51 V 0.347791 1.723251 52 V 0.453576 1.985500 53 V 0.472052 1.941666 54 V 0.505706 2.296783 55 V 0.519048 2.071634 56 V 0.533726 2.144224 57 V 0.538647 2.075250 58 V 0.554454 2.144036 59 V 0.579343 2.458617 60 V 0.585572 2.139435 61 V 0.608931 2.069896 62 V 0.631405 2.378442 63 V 0.659329 2.546379 64 V 0.686206 2.706190 65 V 0.699514 2.594903 66 V 0.714687 2.257722 67 V 0.721169 2.422556 68 V 0.756731 2.714763 69 V 0.762484 2.344803 70 V 0.803735 2.474765 71 V 0.811186 2.607317 72 V 0.826233 2.563369 73 V 0.832646 2.661561 74 V 0.853811 2.611833 75 V 0.871810 2.647350 76 V 0.886759 2.786108 77 V 0.900511 2.851576 78 V 0.908801 2.451416 79 V 0.935015 2.805457 80 V 0.961525 2.723188 81 V 0.967366 2.630375 82 V 0.980459 2.420907 83 V 1.033993 2.799131 84 V 1.050879 2.784883 85 V 1.071105 2.855089 86 V 1.100429 2.787072 87 V 1.145174 2.624863 88 V 1.197377 2.529202 89 V 1.221876 2.535491 90 V 1.239727 2.711422 91 V 1.326020 2.682921 92 V 1.373958 2.564887 93 V 1.406557 2.578472 94 V 1.456502 2.752427 95 V 1.482312 2.829039 96 V 1.565578 3.101985 97 V 1.590607 2.942691 98 V 1.628731 2.861980 99 V 1.636918 2.936137 100 V 1.665948 2.879393 101 V 1.672029 3.068551 102 V 1.719030 2.969414 103 V 1.742834 2.939331 104 V 1.767781 2.912916 105 V 1.788251 3.200055 106 V 1.809942 3.023860 107 V 1.854089 3.208077 108 V 1.869796 3.178114 109 V 1.887775 3.198772 110 V 1.894499 3.326999 111 V 1.982005 3.384573 112 V 2.004150 3.394811 113 V 2.012543 3.394433 114 V 2.049424 3.547014 115 V 2.052408 3.516739 116 V 2.102110 3.538655 117 V 2.136236 3.546386 118 V 2.158607 3.635235 119 V 2.210422 3.581723 120 V 2.276785 3.623068 121 V 2.289699 3.841573 122 V 2.321538 3.826708 123 V 2.385357 3.865203 124 V 2.407040 3.718884 125 V 2.425032 3.909547 126 V 2.454335 3.949790 127 V 2.479723 3.854423 128 V 2.488141 3.957368 129 V 2.572147 4.171496 130 V 2.598630 4.194477 131 V 2.604997 4.156259 132 V 2.682716 4.341512 133 V 2.724355 4.430955 134 V 2.776250 4.615872 135 V 2.800445 4.261153 136 V 2.915129 4.809448 137 V 2.975032 4.769341 138 V 3.017234 4.979368 139 V 3.080058 5.239077 140 V 3.116407 4.767981 141 V 3.768473 9.841655 142 V 3.985819 10.565649 143 V 4.092640 10.144245 144 V 4.166945 10.608153 145 V 4.257840 10.477236 146 V 4.369386 10.605342 147 V 4.515650 10.819054 148 V 4.541248 10.946777 149 V 4.753605 10.884600 Total kinetic energy from orbitals= 4.340515488729D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C6H7O2N Storage needed: 67536 in NPA, 89522 in NBO ( 104856160 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99906 -10.14134 2 C 1 S Val( 2S) 0.98869 -0.25170 3 C 1 S Ryd( 3S) 0.00170 1.43487 4 C 1 S Ryd( 4S) 0.00004 4.28580 5 C 1 px Val( 2p) 0.94752 -0.09859 6 C 1 px Ryd( 3p) 0.00323 0.60230 7 C 1 py Val( 2p) 1.08857 -0.09932 8 C 1 py Ryd( 3p) 0.00626 0.78149 9 C 1 pz Val( 2p) 0.86514 -0.09881 10 C 1 pz Ryd( 3p) 0.00381 0.78512 11 C 1 dxy Ryd( 3d) 0.00124 2.21768 12 C 1 dxz Ryd( 3d) 0.00180 2.19254 13 C 1 dyz Ryd( 3d) 0.00165 2.12846 14 C 1 dx2y2 Ryd( 3d) 0.00151 2.14204 15 C 1 dz2 Ryd( 3d) 0.00140 2.12241 16 C 2 S Cor( 1S) 1.99895 -10.06666 17 C 2 S Val( 2S) 0.91672 -0.17574 18 C 2 S Ryd( 3S) 0.00184 1.02339 19 C 2 S Ryd( 4S) 0.00006 4.24735 20 C 2 px Val( 2p) 1.03949 -0.06922 21 C 2 px Ryd( 3p) 0.00479 1.02277 22 C 2 py Val( 2p) 1.07685 -0.07333 23 C 2 py Ryd( 3p) 0.00529 0.79778 24 C 2 pz Val( 2p) 0.99684 -0.10915 25 C 2 pz Ryd( 3p) 0.00303 0.72566 26 C 2 dxy Ryd( 3d) 0.00106 2.39147 27 C 2 dxz Ryd( 3d) 0.00074 2.10026 28 C 2 dyz Ryd( 3d) 0.00076 2.00755 29 C 2 dx2y2 Ryd( 3d) 0.00091 2.32920 30 C 2 dz2 Ryd( 3d) 0.00047 2.22439 31 C 3 S Cor( 1S) 1.99886 -10.07018 32 C 3 S Val( 2S) 0.99206 -0.19920 33 C 3 S Ryd( 3S) 0.00067 1.05749 34 C 3 S Ryd( 4S) 0.00004 4.24210 35 C 3 px Val( 2p) 0.99319 -0.06909 36 C 3 px Ryd( 3p) 0.00404 0.70882 37 C 3 py Val( 2p) 1.19070 -0.06171 38 C 3 py Ryd( 3p) 0.00344 0.90534 39 C 3 pz Val( 2p) 0.98956 -0.11848 40 C 3 pz Ryd( 3p) 0.00219 0.61747 41 C 3 dxy Ryd( 3d) 0.00107 2.30158 42 C 3 dxz Ryd( 3d) 0.00026 1.97071 43 C 3 dyz Ryd( 3d) 0.00097 1.96320 44 C 3 dx2y2 Ryd( 3d) 0.00115 2.31209 45 C 3 dz2 Ryd( 3d) 0.00042 2.22170 46 C 4 S Cor( 1S) 1.99908 -10.08681 47 C 4 S Val( 2S) 1.03848 -0.25753 48 C 4 S Ryd( 3S) 0.00099 1.47553 49 C 4 S Ryd( 4S) 0.00004 4.32976 50 C 4 px Val( 2p) 1.07945 -0.10115 51 C 4 px Ryd( 3p) 0.00294 0.70742 52 C 4 py Val( 2p) 1.05457 -0.11557 53 C 4 py Ryd( 3p) 0.00343 0.65295 54 C 4 pz Val( 2p) 1.18836 -0.11284 55 C 4 pz Ryd( 3p) 0.00336 0.88969 56 C 4 dxy Ryd( 3d) 0.00086 2.15460 57 C 4 dxz Ryd( 3d) 0.00142 2.25004 58 C 4 dyz Ryd( 3d) 0.00056 2.09841 59 C 4 dx2y2 Ryd( 3d) 0.00095 2.12486 60 C 4 dz2 Ryd( 3d) 0.00091 2.16192 61 C 5 S Cor( 1S) 1.99947 -10.20350 62 C 5 S Val( 2S) 0.79714 -0.17480 63 C 5 S Ryd( 3S) 0.01022 1.16533 64 C 5 S Ryd( 4S) 0.00047 3.62953 65 C 5 px Val( 2p) 0.76160 -0.03295 66 C 5 px Ryd( 3p) 0.01256 0.68646 67 C 5 py Val( 2p) 0.72914 -0.03725 68 C 5 py Ryd( 3p) 0.00853 0.64158 69 C 5 pz Val( 2p) 0.84319 -0.05720 70 C 5 pz Ryd( 3p) 0.00905 0.66194 71 C 5 dxy Ryd( 3d) 0.00242 2.43598 72 C 5 dxz Ryd( 3d) 0.00148 2.52911 73 C 5 dyz Ryd( 3d) 0.00192 2.21829 74 C 5 dx2y2 Ryd( 3d) 0.00280 2.30302 75 C 5 dz2 Ryd( 3d) 0.00191 2.26945 76 O 6 S Cor( 1S) 1.99980 -18.96978 77 O 6 S Val( 2S) 1.68683 -0.91304 78 O 6 S Ryd( 3S) 0.00110 1.85609 79 O 6 S Ryd( 4S) 0.00009 3.75150 80 O 6 px Val( 2p) 1.56582 -0.29680 81 O 6 px Ryd( 3p) 0.00148 1.18504 82 O 6 py Val( 2p) 1.64386 -0.32358 83 O 6 py Ryd( 3p) 0.00130 1.13052 84 O 6 pz Val( 2p) 1.64202 -0.31054 85 O 6 pz Ryd( 3p) 0.00102 1.15166 86 O 6 dxy Ryd( 3d) 0.00121 2.32858 87 O 6 dxz Ryd( 3d) 0.00127 2.26614 88 O 6 dyz Ryd( 3d) 0.00166 2.25166 89 O 6 dx2y2 Ryd( 3d) 0.00124 2.15226 90 O 6 dz2 Ryd( 3d) 0.00162 2.19603 91 O 7 S Cor( 1S) 1.99978 -18.86792 92 O 7 S Val( 2S) 1.69228 -0.88872 93 O 7 S Ryd( 3S) 0.00178 1.95137 94 O 7 S Ryd( 4S) 0.00009 3.55500 95 O 7 px Val( 2p) 1.53174 -0.28196 96 O 7 px Ryd( 3p) 0.00060 1.22092 97 O 7 py Val( 2p) 1.68513 -0.25800 98 O 7 py Ryd( 3p) 0.00126 1.15763 99 O 7 pz Val( 2p) 1.61978 -0.26429 100 O 7 pz Ryd( 3p) 0.00096 1.17788 101 O 7 dxy Ryd( 3d) 0.00369 2.08190 102 O 7 dxz Ryd( 3d) 0.00418 2.21325 103 O 7 dyz Ryd( 3d) 0.00233 1.94442 104 O 7 dx2y2 Ryd( 3d) 0.00370 1.96656 105 O 7 dz2 Ryd( 3d) 0.00329 1.89126 106 H 8 S Val( 1S) 0.73564 0.09147 107 H 8 S Ryd( 2S) 0.00117 0.56730 108 H 9 S Val( 1S) 0.75473 0.09537 109 H 9 S Ryd( 2S) 0.00088 0.52603 110 C 10 S Cor( 1S) 1.99921 -10.10079 111 C 10 S Val( 2S) 1.01328 -0.24213 112 C 10 S Ryd( 3S) 0.00227 1.34827 113 C 10 S Ryd( 4S) 0.00003 4.25273 114 C 10 px Val( 2p) 1.03882 -0.08543 115 C 10 px Ryd( 3p) 0.00203 0.57301 116 C 10 py Val( 2p) 1.04408 -0.08520 117 C 10 py Ryd( 3p) 0.00239 0.61937 118 C 10 pz Val( 2p) 1.18032 -0.10195 119 C 10 pz Ryd( 3p) 0.00188 0.72575 120 C 10 dxy Ryd( 3d) 0.00114 2.18213 121 C 10 dxz Ryd( 3d) 0.00102 2.08166 122 C 10 dyz Ryd( 3d) 0.00153 2.18680 123 C 10 dx2y2 Ryd( 3d) 0.00102 2.10470 124 C 10 dz2 Ryd( 3d) 0.00074 1.97062 125 N 11 S Cor( 1S) 1.99967 -14.17992 126 N 11 S Val( 2S) 1.43603 -0.56690 127 N 11 S Ryd( 3S) 0.00048 1.35557 128 N 11 S Ryd( 4S) 0.00001 3.71897 129 N 11 px Val( 2p) 1.33387 -0.18436 130 N 11 px Ryd( 3p) 0.00181 0.93265 131 N 11 py Val( 2p) 1.51167 -0.20457 132 N 11 py Ryd( 3p) 0.00349 0.80405 133 N 11 pz Val( 2p) 1.59280 -0.20405 134 N 11 pz Ryd( 3p) 0.00383 0.84871 135 N 11 dxy Ryd( 3d) 0.00092 2.19855 136 N 11 dxz Ryd( 3d) 0.00094 2.06191 137 N 11 dyz Ryd( 3d) 0.00146 2.07582 138 N 11 dx2y2 Ryd( 3d) 0.00079 2.02135 139 N 11 dz2 Ryd( 3d) 0.00134 2.04868 140 H 12 S Val( 1S) 0.62043 0.12511 141 H 12 S Ryd( 2S) 0.00171 0.60801 142 H 13 S Val( 1S) 0.61671 0.12770 143 H 13 S Ryd( 2S) 0.00128 0.58898 144 H 14 S Val( 1S) 0.75338 0.06573 145 H 14 S Ryd( 2S) 0.00144 0.62903 146 H 15 S Val( 1S) 0.77726 0.05908 147 H 15 S Ryd( 2S) 0.00243 0.63718 148 H 16 S Val( 1S) 0.75644 0.08456 149 H 16 S Ryd( 2S) 0.00135 0.54076 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.08839 1.99906 3.88991 0.02263 5.91161 C 2 -0.04780 1.99895 4.02991 0.01894 6.04780 C 3 -0.17862 1.99886 4.16551 0.01425 6.17862 C 4 -0.37542 1.99908 4.36087 0.01548 6.37542 C 5 0.81810 1.99947 3.13107 0.05136 5.18190 O 6 -0.55031 1.99980 6.53853 0.01198 8.55031 O 7 -0.55060 1.99978 6.52893 0.02189 8.55060 H 8 0.26319 0.00000 0.73564 0.00117 0.73681 H 9 0.24439 0.00000 0.75473 0.00088 0.75561 C 10 -0.28976 1.99921 4.27650 0.01406 6.28976 N 11 -0.88912 1.99967 5.87437 0.01508 7.88912 H 12 0.37786 0.00000 0.62043 0.00171 0.62214 H 13 0.38201 0.00000 0.61671 0.00128 0.61799 H 14 0.24518 0.00000 0.75338 0.00144 0.75482 H 15 0.22031 0.00000 0.77726 0.00243 0.77969 H 16 0.24221 0.00000 0.75644 0.00135 0.75779 ======================================================================= * Total * -0.00000 17.99387 47.81019 0.19593 66.00000 Natural Population -------------------------------------------------------- Core 17.99387 ( 99.9660% of 18) Valence 47.81019 ( 99.6046% of 48) Natural Minimal Basis 65.80407 ( 99.7031% of 66) Natural Rydberg Basis 0.19593 ( 0.2969% of 66) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.99)2p( 2.90)3p( 0.01)3d( 0.01) C 2 [core]2S( 0.92)2p( 3.11)3p( 0.01) C 3 [core]2S( 0.99)2p( 3.17)3p( 0.01) C 4 [core]2S( 1.04)2p( 3.32)3p( 0.01) C 5 [core]2S( 0.80)2p( 2.33)3S( 0.01)3p( 0.03)3d( 0.01) O 6 [core]2S( 1.69)2p( 4.85)3d( 0.01) O 7 [core]2S( 1.69)2p( 4.84)3d( 0.02) H 8 1S( 0.74) H 9 1S( 0.75) C 10 [core]2S( 1.01)2p( 3.26)3p( 0.01)3d( 0.01) N 11 [core]2S( 1.44)2p( 4.44)3p( 0.01)3d( 0.01) H 12 1S( 0.62) H 13 1S( 0.62) H 14 1S( 0.75) H 15 1S( 0.78) H 16 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 64.81292 1.18708 9 20 0 4 4 2 0.17 2(2) 1.90 63.93138 2.06862 9 21 0 3 2 2 1.00 3(3) 1.90 64.51904 1.48096 9 20 0 4 4 2 0.17 4(4) 1.90 63.93138 2.06862 9 21 0 3 2 2 1.00 5(5) 1.90 64.51904 1.48096 9 20 0 4 4 2 0.17 6(6) 1.90 63.93138 2.06862 9 21 0 3 2 2 1.00 7(7) 1.90 64.51904 1.48096 9 20 0 4 4 2 0.17 8(8) 1.90 63.93138 2.06862 9 21 0 3 2 2 1.00 9(9) 1.90 64.51904 1.48096 9 20 0 4 4 2 0.17 10(1) 1.80 64.61513 1.38487 9 20 0 4 2 3 0.17 11(2) 1.80 64.51354 1.48646 9 20 0 4 1 2 0.82 12(3) 1.80 64.61513 1.38487 9 20 0 4 2 3 0.17 13(1) 1.70 65.07830 0.92170 9 19 0 5 0 2 0.17 14(2) 1.70 65.07830 0.92170 9 19 0 5 0 2 0.17 15(1) 1.60 65.07830 0.92170 9 19 0 5 0 2 0.17 16(2) 1.60 65.07830 0.92170 9 19 0 5 0 2 0.17 17(1) 1.50 63.78572 2.21428 9 19 0 5 2 3 0.82 18(2) 1.50 65.07830 0.92170 9 19 0 5 0 2 0.17 19(3) 1.50 63.78572 2.21428 9 19 0 5 2 3 0.82 20(4) 1.50 65.07830 0.92170 9 19 0 5 0 2 0.17 21(1) 1.70 65.07830 0.92170 9 19 0 5 0 2 0.17 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 17.99389 ( 99.966% of 18) Valence Lewis 47.08441 ( 98.093% of 48) ================== ============================ Total Lewis 65.07830 ( 98.603% of 66) ----------------------------------------------------- Valence non-Lewis 0.80543 ( 1.220% of 66) Rydberg non-Lewis 0.11627 ( 0.176% of 66) ================== ============================ Total non-Lewis 0.92170 ( 1.397% of 66) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97254) BD ( 1) C 1 - C 2 ( 50.04%) 0.7074* C 1 s( 28.43%)p 2.52( 71.51%)d 0.00( 0.06%) 0.0002 0.5331 0.0054 0.0017 -0.7769 -0.0148 -0.2407 0.0320 -0.2282 0.0169 0.0161 0.0097 0.0065 0.0099 -0.0118 ( 49.96%) 0.7068* C 2 s( 27.48%)p 2.64( 72.46%)d 0.00( 0.06%) -0.0003 0.5242 0.0073 -0.0027 0.5969 -0.0267 0.5894 0.0206 0.1403 -0.0132 0.0174 0.0061 0.0040 0.0071 -0.0125 2. (1.95774) BD ( 1) C 1 - C 4 ( 49.53%) 0.7038* C 1 s( 23.32%)p 3.28( 76.60%)d 0.00( 0.08%) 0.0000 0.4826 0.0173 0.0003 0.4472 0.0041 -0.6769 0.0291 0.3250 0.0363 -0.0185 0.0046 -0.0080 -0.0131 -0.0140 ( 50.47%) 0.7104* C 4 s( 19.99%)p 4.00( 79.93%)d 0.00( 0.08%) -0.0002 0.4470 0.0039 0.0001 -0.3205 0.0185 0.8308 0.0082 0.0702 0.0329 -0.0160 0.0021 -0.0093 -0.0153 -0.0148 3. (1.97736) BD ( 1) C 1 - O 6 ( 31.94%) 0.5652* C 1 s( 17.55%)p 4.68( 82.18%)d 0.02( 0.27%) -0.0001 0.4185 -0.0175 -0.0030 0.4404 0.0194 0.2249 0.0483 -0.7577 -0.0231 0.0061 -0.0426 -0.0084 0.0133 0.0247 ( 68.06%) 0.8250* O 6 s( 22.79%)p 3.38( 77.10%)d 0.00( 0.11%) -0.0002 0.4774 -0.0072 0.0013 -0.5709 -0.0080 0.0129 0.0182 0.6667 -0.0061 0.0076 -0.0222 -0.0170 0.0017 0.0161 4. (1.98729) BD ( 1) C 1 - H 16 ( 62.79%) 0.7924* C 1 s( 30.52%)p 2.27( 69.42%)d 0.00( 0.06%) -0.0002 0.5524 -0.0078 -0.0002 0.0245 0.0052 0.6554 -0.0067 0.5136 -0.0135 0.0014 0.0035 0.0201 -0.0134 0.0009 ( 37.21%) 0.6100* H 16 s(100.00%) 1.0000 0.0052 5. (1.98088) BD ( 1) C 2 - C 3 ( 50.91%) 0.7135* C 2 s( 35.75%)p 1.80( 64.21%)d 0.00( 0.04%) -0.0001 0.5979 -0.0043 0.0012 0.2030 -0.0253 -0.7652 -0.0276 0.1179 -0.0009 -0.0139 0.0028 -0.0048 -0.0102 -0.0092 ( 49.09%) 0.7007* C 3 s( 36.59%)p 1.73( 63.36%)d 0.00( 0.05%) 0.0000 0.6048 -0.0022 0.0036 -0.4571 -0.0436 0.6274 -0.0110 -0.1702 -0.0093 -0.0137 0.0034 -0.0071 -0.0120 -0.0103 6. (1.90534) BD ( 2) C 2 - C 3 ( 50.06%) 0.7075* C 2 s( 0.03%)p99.99( 99.87%)d 3.78( 0.10%) -0.0002 0.0161 -0.0028 -0.0002 -0.3113 0.0042 0.0757 -0.0028 0.9465 -0.0151 0.0081 0.0155 -0.0232 -0.0055 0.0114 ( 49.94%) 0.7067* C 3 s( 0.03%)p99.99( 99.86%)d 3.08( 0.11%) -0.0002 0.0186 -0.0009 -0.0001 -0.2752 0.0050 0.0421 -0.0009 0.9596 -0.0160 -0.0104 -0.0053 0.0295 0.0012 -0.0072 7. (1.98670) BD ( 1) C 2 - C 10 ( 50.99%) 0.7141* C 2 s( 36.64%)p 1.73( 63.33%)d 0.00( 0.03%) -0.0000 0.6053 -0.0065 0.0010 -0.7102 0.0054 0.2438 0.0042 -0.2634 0.0026 -0.0083 0.0100 -0.0029 0.0098 -0.0039 ( 49.01%) 0.7001* C 10 s( 28.14%)p 2.55( 71.81%)d 0.00( 0.05%) 0.0001 0.5303 -0.0112 0.0012 0.7465 0.0025 -0.2727 0.0047 0.2939 0.0048 -0.0120 0.0116 -0.0039 0.0144 -0.0062 8. (1.96111) BD ( 1) C 3 - C 4 ( 48.01%) 0.6929* C 3 s( 28.26%)p 2.54( 71.68%)d 0.00( 0.06%) -0.0001 0.5316 0.0022 -0.0013 0.8065 0.0102 0.1338 -0.0449 0.2152 0.0069 0.0138 0.0075 0.0023 0.0142 -0.0115 ( 51.99%) 0.7210* C 4 s( 25.99%)p 2.85( 73.96%)d 0.00( 0.05%) 0.0000 0.5098 -0.0009 0.0010 -0.6647 0.0101 -0.5175 -0.0313 -0.1667 0.0322 0.0137 0.0105 0.0031 0.0128 -0.0069 9. (1.99197) BD ( 1) C 3 - H 9 ( 62.82%) 0.7926* C 3 s( 34.96%)p 1.86( 64.99%)d 0.00( 0.05%) 0.0002 -0.5913 0.0008 0.0017 0.2495 -0.0045 0.7650 -0.0036 0.0495 -0.0025 -0.0108 -0.0009 -0.0035 0.0157 0.0094 ( 37.18%) 0.6098* H 9 s(100.00%) -1.0000 -0.0036 10. (1.97596) BD ( 1) C 4 - C 5 ( 52.61%) 0.7253* C 4 s( 23.53%)p 3.25( 76.39%)d 0.00( 0.07%) -0.0001 0.4850 0.0122 0.0010 0.5418 0.0263 0.0051 -0.0199 -0.6847 0.0208 0.0059 -0.0179 -0.0100 0.0057 0.0151 ( 47.39%) 0.6884* C 5 s( 38.01%)p 1.63( 61.91%)d 0.00( 0.07%) 0.0001 0.6152 0.0410 0.0035 -0.3274 0.0298 -0.3397 -0.0241 0.6285 -0.0071 0.0128 -0.0154 -0.0070 0.0077 0.0149 11. (1.98100) BD ( 1) C 4 - H 8 ( 63.60%) 0.7975* C 4 s( 30.24%)p 2.31( 69.72%)d 0.00( 0.04%) -0.0002 0.5497 -0.0140 -0.0010 0.4008 -0.0045 -0.2001 -0.0053 0.7046 -0.0051 -0.0032 0.0154 -0.0069 0.0042 0.0115 ( 36.40%) 0.6033* H 8 s(100.00%) 1.0000 0.0044 12. (1.99153) BD ( 1) C 5 - O 6 ( 30.67%) 0.5538* C 5 s( 26.70%)p 2.73( 73.00%)d 0.01( 0.30%) -0.0002 0.5167 -0.0014 -0.0078 -0.3122 0.0101 0.7489 0.0422 -0.2609 -0.0408 -0.0358 0.0126 -0.0150 -0.0266 -0.0259 ( 69.33%) 0.8326* O 6 s( 27.98%)p 2.57( 71.93%)d 0.00( 0.09%) -0.0001 0.5290 -0.0026 -0.0015 0.4497 0.0131 -0.7185 0.0006 0.0205 -0.0134 -0.0148 0.0052 -0.0140 -0.0178 -0.0115 13. (1.99801) BD ( 1) C 5 - O 7 ( 33.75%) 0.5810* C 5 s( 34.03%)p 1.94( 65.87%)d 0.00( 0.10%) -0.0001 0.5799 -0.0628 -0.0022 0.4733 0.0444 -0.3881 -0.0171 -0.5300 -0.0283 -0.0122 -0.0205 0.0191 0.0097 0.0041 ( 66.25%) 0.8139* O 7 s( 42.28%)p 1.36( 57.32%)d 0.01( 0.40%) 0.0000 0.6500 -0.0166 -0.0016 -0.6732 0.0091 0.2073 -0.0046 0.2774 -0.0040 -0.0304 -0.0404 0.0192 0.0304 -0.0115 14. (1.99329) BD ( 2) C 5 - O 7 ( 31.48%) 0.5610* C 5 s( 1.34%)p73.60( 98.50%)d 0.12( 0.17%) 0.0001 -0.1151 0.0119 0.0005 -0.7525 0.0137 -0.4087 0.0186 -0.5005 0.0243 -0.0021 -0.0005 0.0168 -0.0298 0.0220 ( 68.52%) 0.8278* O 7 s( 1.40%)p70.17( 98.25%)d 0.25( 0.35%) -0.0000 -0.1183 0.0033 0.0003 -0.5413 0.0049 -0.5187 0.0056 -0.6483 0.0066 0.0116 0.0130 -0.0324 0.0351 -0.0304 15. (1.99193) BD ( 1) C 10 - N 11 ( 41.43%) 0.6436* C 10 s( 24.32%)p 3.11( 75.57%)d 0.00( 0.11%) 0.0000 0.4920 -0.0336 -0.0019 -0.4761 -0.0268 -0.6642 -0.0191 -0.2944 -0.0093 0.0239 0.0091 0.0150 -0.0091 -0.0118 ( 58.57%) 0.7653* N 11 s( 30.85%)p 2.24( 69.08%)d 0.00( 0.06%) 0.0002 0.5554 -0.0029 0.0014 0.4550 0.0009 0.6460 0.0110 0.2574 0.0097 0.0156 -0.0037 0.0031 -0.0098 -0.0169 16. (1.96575) BD ( 1) C 10 - H 14 ( 62.23%) 0.7889* C 10 s( 23.30%)p 3.29( 76.63%)d 0.00( 0.07%) -0.0001 0.4825 0.0137 -0.0001 -0.4492 0.0010 0.3953 -0.0017 0.6387 -0.0178 -0.0108 -0.0155 0.0152 0.0007 0.0103 ( 37.77%) 0.6146* H 14 s(100.00%) 1.0000 0.0033 17. (1.97555) BD ( 1) C 10 - H 15 ( 61.66%) 0.7852* C 10 s( 24.37%)p 3.10( 75.56%)d 0.00( 0.07%) -0.0001 0.4933 0.0168 0.0002 0.1128 -0.0151 0.5703 -0.0046 -0.6460 0.0103 0.0055 -0.0081 -0.0221 -0.0098 0.0044 ( 38.34%) 0.6192* H 15 s(100.00%) 1.0000 0.0069 18. (1.99073) BD ( 1) N 11 - H 12 ( 69.09%) 0.8312* N 11 s( 23.83%)p 3.19( 76.08%)d 0.00( 0.10%) 0.0001 -0.4881 0.0033 0.0008 -0.3444 0.0010 0.3800 0.0302 0.7047 0.0132 0.0001 0.0158 -0.0082 -0.0078 -0.0240 ( 30.91%) 0.5559* H 12 s(100.00%) -1.0000 0.0034 19. (1.98983) BD ( 1) N 11 - H 13 ( 69.17%) 0.8317* N 11 s( 24.03%)p 3.16( 75.88%)d 0.00( 0.09%) 0.0001 -0.4901 0.0050 0.0008 0.8191 0.0252 -0.2299 0.0170 0.1847 -0.0024 0.0205 -0.0198 0.0052 -0.0086 0.0060 ( 30.83%) 0.5553* H 13 s(100.00%) -1.0000 0.0020 20. (1.99907) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0002 0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 21. (1.99895) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0001 -0.0000 0.0001 0.0000 0.0003 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 22. (1.99886) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 23. (1.99907) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 24. (1.99947) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0001 0.0000 0.0001 0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 25. (1.99980) CR ( 1) O 6 s(100.00%) 1.0000 0.0003 -0.0000 0.0000 -0.0001 -0.0000 0.0001 0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 26. (1.99978) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0003 0.0000 -0.0002 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 27. (1.99921) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0001 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 28. (1.99967) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 29. (1.98161) LP ( 1) O 6 s( 49.10%)p 1.04( 50.86%)d 0.00( 0.04%) -0.0002 0.7007 0.0020 -0.0002 0.0189 0.0014 0.5131 -0.0006 -0.4949 0.0006 -0.0031 -0.0018 0.0173 0.0097 -0.0051 30. (1.78563) LP ( 2) O 6 s( 0.10%)p99.99( 99.76%)d 1.45( 0.14%) -0.0000 0.0313 0.0002 0.0002 0.6856 -0.0032 0.4679 -0.0002 0.5556 -0.0017 -0.0199 0.0164 -0.0071 0.0153 0.0218 31. (1.97519) LP ( 1) O 7 s( 56.27%)p 0.78( 43.67%)d 0.00( 0.06%) -0.0005 0.7501 0.0097 0.0007 0.4993 0.0027 -0.2480 -0.0016 -0.3549 -0.0015 0.0123 0.0172 -0.0075 -0.0084 0.0018 32. (1.80732) LP ( 2) O 7 s( 0.02%)p99.99( 99.69%)d15.61( 0.29%) -0.0001 0.0136 0.0010 0.0000 0.0217 0.0006 -0.7894 -0.0058 0.6110 0.0046 0.0322 -0.0245 -0.0098 0.0154 0.0302 33. (1.96015) LP ( 1) N 11 s( 21.24%)p 3.70( 78.68%)d 0.00( 0.08%) 0.0002 0.4608 0.0076 0.0003 -0.0411 -0.0017 -0.6193 0.0233 0.6326 -0.0291 -0.0024 0.0015 0.0247 0.0124 -0.0081 34. (0.00486) RY*( 1) C 1 s( 3.51%)p24.62( 86.38%)d 2.88( 10.11%) 0.0000 0.0244 0.1840 -0.0249 0.0274 -0.5986 0.0220 -0.5170 -0.0410 0.4851 0.1908 0.1488 -0.1331 -0.1487 -0.0525 35. (0.00284) RY*( 2) C 1 s( 11.28%)p 6.76( 76.23%)d 1.11( 12.49%) 0.0000 -0.0279 0.3337 -0.0259 0.0052 -0.4797 0.0297 0.7275 0.0220 -0.0394 0.0035 0.1729 -0.2815 0.0804 0.0961 36. (0.00197) RY*( 3) C 1 s( 16.03%)p 0.99( 15.93%)d 4.24( 68.03%) 0.0000 -0.0026 0.4004 -0.0013 -0.0052 0.3059 0.0120 0.0203 -0.0253 0.2541 -0.2661 0.3873 0.2776 -0.3519 0.5085 37. (0.00145) RY*( 4) C 1 s( 5.67%)p 7.01( 39.70%)d 9.64( 54.63%) -0.0000 -0.0030 0.2287 -0.0658 -0.0173 0.4384 0.0231 -0.0105 0.0185 0.4512 0.0473 -0.2757 -0.5980 0.3138 0.1095 38. (0.00103) RY*( 5) C 1 s( 1.26%)p 4.64( 5.84%)d73.82( 92.90%) 0.0000 0.0018 0.1094 -0.0249 0.0148 -0.0540 0.0198 -0.0315 -0.0154 0.2317 -0.4498 0.2319 0.3429 0.6844 -0.2948 39. (0.00050) RY*( 6) C 1 s( 44.20%)p 0.86( 38.22%)d 0.40( 17.58%) -0.0000 0.0189 0.6617 0.0620 -0.0066 -0.1081 -0.0189 -0.3270 0.0023 -0.5130 -0.1218 -0.3680 0.0271 0.1214 0.1000 40. (0.00034) RY*( 7) C 1 s( 9.39%)p 1.77( 16.57%)d 7.89( 74.04%) 0.0000 0.0091 0.2911 0.0951 0.0196 0.3159 0.0056 -0.0852 -0.0215 -0.2404 0.4064 0.5970 -0.1633 0.0161 -0.4381 41. (0.00013) RY*( 8) C 1 s( 9.10%)p 1.84( 16.76%)d 8.15( 74.14%) 0.0000 -0.0251 0.2914 -0.0734 0.0083 0.0830 0.0098 0.2657 0.0080 0.2999 0.5008 -0.3718 0.5465 -0.0484 -0.2265 42. (0.00006) RY*( 9) C 1 s( 2.23%)p 1.28( 2.85%)d42.60( 94.92%) 43. (0.00002) RY*(10) C 1 s( 97.52%)p 0.02( 1.78%)d 0.01( 0.69%) 44. (0.00482) RY*( 1) C 2 s( 0.03%)p99.99( 95.42%)d99.99( 4.54%) 0.0000 0.0153 0.0080 0.0062 0.0129 0.4744 -0.0250 0.8259 0.0093 0.2149 -0.1960 0.0032 -0.0822 0.0072 0.0137 45. (0.00435) RY*( 2) C 2 s( 13.20%)p 6.05( 79.78%)d 0.53( 7.02%) -0.0000 -0.0107 0.3621 -0.0270 -0.0241 -0.6713 -0.0036 0.2797 0.0120 0.5179 0.0506 -0.1417 0.1700 -0.1113 -0.0794 46. (0.00266) RY*( 3) C 2 s( 21.86%)p 2.66( 58.11%)d 0.92( 20.03%) 0.0000 -0.0022 0.4670 -0.0232 -0.0138 -0.1305 -0.0160 0.2895 -0.0198 -0.6924 0.2204 -0.0253 -0.1537 -0.3460 0.0877 47. (0.00135) RY*( 4) C 2 s( 39.91%)p 1.21( 48.47%)d 0.29( 11.62%) 0.0000 0.0189 0.6246 0.0930 0.0070 0.5225 0.0110 -0.3566 0.0084 0.2904 0.0669 -0.2331 0.0646 -0.2242 -0.0548 48. (0.00041) RY*( 5) C 2 s( 25.42%)p 0.05( 1.25%)d 2.88( 73.33%) -0.0000 -0.0099 0.4941 0.0996 0.0031 -0.0489 -0.0070 -0.0309 0.0001 -0.0953 -0.3138 0.5362 0.0352 0.5882 -0.0023 49. (0.00031) RY*( 6) C 2 s( 0.21%)p47.53( 10.18%)d99.99( 89.60%) 0.0000 -0.0019 0.0306 0.0347 -0.0110 -0.0138 -0.0023 0.0619 0.0196 -0.3120 -0.2659 -0.6594 0.3040 0.3594 -0.4110 50. (0.00013) RY*( 7) C 2 s( 0.26%)p16.34( 4.29%)d99.99( 95.45%) -0.0000 0.0005 0.0505 -0.0086 0.0103 -0.1544 0.0234 -0.1327 -0.0053 0.0273 -0.6664 -0.2885 -0.5256 -0.1157 0.3708 51. (0.00007) RY*( 8) C 2 s( 1.26%)p 1.05( 1.32%)d77.43( 97.42%) 52. (0.00003) RY*( 9) C 2 s( 97.91%)p 0.01( 0.67%)d 0.01( 1.42%) 53. (0.00003) RY*(10) C 2 s( 0.03%)p23.09( 0.64%)d99.99( 99.34%) 54. (0.00319) RY*( 1) C 3 s( 6.22%)p11.15( 69.30%)d 3.94( 24.48%) -0.0000 -0.0202 0.2480 -0.0161 -0.0026 -0.5977 -0.0349 -0.5378 -0.0004 -0.2129 -0.3036 0.0360 -0.0667 0.3764 0.0720 55. (0.00205) RY*( 2) C 3 s( 7.52%)p11.79( 88.63%)d 0.51( 3.85%) -0.0000 -0.0052 0.2727 -0.0284 -0.0291 0.2062 0.0052 -0.3650 0.0057 0.8424 -0.0787 0.1628 -0.0262 0.0043 0.0712 56. (0.00159) RY*( 3) C 3 s( 9.55%)p 8.38( 80.03%)d 1.09( 10.43%) -0.0000 0.0069 0.3089 -0.0018 -0.0241 0.7367 0.0099 -0.3165 -0.0197 -0.3954 -0.1797 -0.1938 -0.0619 0.1652 -0.0578 57. (0.00041) RY*( 4) C 3 s( 26.60%)p 1.71( 45.60%)d 1.04( 27.80%) 0.0000 0.0257 0.4835 0.1777 0.0205 -0.0285 0.0014 0.6679 0.0091 0.0930 -0.4003 -0.0058 -0.1513 0.2776 0.1332 58. (0.00017) RY*( 5) C 3 s( 39.89%)p 0.13( 5.22%)d 1.38( 54.89%) 0.0000 -0.0124 0.6292 0.0530 0.0144 -0.2166 0.0009 -0.0368 0.0000 -0.0612 0.1951 -0.3151 0.1527 -0.5923 -0.1933 59. (0.00006) RY*( 6) C 3 s( 11.21%)p 0.64( 7.16%)d 7.28( 81.63%) 60. (0.00004) RY*( 7) C 3 s( 1.78%)p 0.42( 0.74%)d54.71( 97.48%) 61. (0.00001) RY*( 8) C 3 s( 94.61%)p 0.02( 2.17%)d 0.03( 3.22%) 62. (0.00001) RY*( 9) C 3 s( 2.59%)p 0.34( 0.88%)d37.25( 96.53%) 63. (0.00001) RY*(10) C 3 s( 0.19%)p 1.94( 0.36%)d99.99( 99.45%) 64. (0.00273) RY*( 1) C 4 s( 6.45%)p12.38( 79.86%)d 2.12( 13.68%) -0.0000 -0.0318 0.2487 -0.0406 0.0050 0.6607 0.0013 -0.5909 0.0347 0.1081 0.1853 -0.1742 0.0497 -0.2637 -0.0115 65. (0.00156) RY*( 2) C 4 s( 0.38%)p99.99( 88.15%)d29.80( 11.47%) -0.0000 0.0130 -0.0408 0.0449 -0.0100 0.5536 -0.0212 0.7331 0.0020 -0.1924 0.2287 -0.2065 -0.0947 -0.1011 -0.0236 66. (0.00090) RY*( 3) C 4 s( 2.77%)p 0.81( 2.25%)d34.28( 94.98%) -0.0000 -0.0019 0.1514 0.0691 -0.0008 0.0987 -0.0011 0.0951 -0.0157 -0.0585 0.0223 0.8043 0.0176 -0.3888 0.3886 67. (0.00080) RY*( 4) C 4 s( 5.03%)p16.29( 81.96%)d 2.59( 13.01%) -0.0000 -0.0193 0.2117 -0.0716 0.0203 -0.0795 -0.0161 0.2854 0.0165 0.8549 0.0835 -0.0520 0.3261 -0.1172 -0.0195 68. (0.00040) RY*( 5) C 4 s( 13.30%)p 1.49( 19.80%)d 5.03( 66.89%) 0.0000 0.0117 0.3561 0.0778 -0.0023 -0.4379 0.0002 -0.0012 0.0024 -0.0794 0.5379 -0.1575 -0.4240 -0.3960 -0.1349 69. (0.00034) RY*( 6) C 4 s( 62.66%)p 0.21( 13.18%)d 0.39( 24.16%) 0.0000 0.0219 0.7912 -0.0094 -0.0101 -0.0677 -0.0021 0.1154 0.0049 -0.3373 -0.2480 -0.1409 0.3568 0.1614 0.0831 70. (0.00021) RY*( 7) C 4 s( 6.42%)p 1.42( 9.10%)d13.15( 84.48%) -0.0000 -0.0239 0.2479 -0.0471 -0.0097 0.1235 -0.0009 0.0124 0.0153 0.2743 -0.1199 -0.0300 -0.6655 0.4303 0.4488 71. (0.00014) RY*( 8) C 4 s( 4.80%)p 0.39( 1.88%)d19.43( 93.31%) 0.0000 -0.0080 0.1847 -0.1176 0.0182 0.1338 0.0113 -0.0069 0.0008 0.0206 0.3553 0.4729 -0.0288 0.5094 -0.5683 72. (0.00002) RY*( 9) C 4 s( 96.52%)p 0.01( 1.37%)d 0.02( 2.11%) 73. (0.00002) RY*(10) C 4 s( 1.91%)p 1.28( 2.45%)d50.14( 95.64%) 74. (0.01937) RY*( 1) C 5 s( 23.10%)p 3.31( 76.43%)d 0.02( 0.47%) 0.0000 0.0589 0.4729 -0.0627 0.0420 -0.6580 -0.0247 0.3631 -0.0283 0.4431 -0.0248 0.0059 -0.0415 -0.0414 -0.0248 75. (0.01113) RY*( 2) C 5 s( 5.25%)p12.93( 67.91%)d 5.11( 26.83%) 0.0000 0.0211 0.2279 -0.0119 -0.0010 0.1044 0.0633 -0.6531 -0.0475 0.4851 0.3470 -0.1670 -0.1039 0.1424 0.2983 76. (0.00434) RY*( 3) C 5 s( 39.55%)p 0.47( 18.58%)d 1.06( 41.87%) -0.0000 -0.0132 0.6173 0.1196 0.0385 0.4158 -0.0246 -0.0027 -0.0285 -0.1002 -0.0967 0.4243 -0.4210 -0.1268 -0.1898 77. (0.00334) RY*( 4) C 5 s( 2.83%)p 0.55( 1.56%)d33.75( 95.61%) -0.0000 -0.0019 0.1673 0.0178 0.0345 0.1151 0.0106 -0.0266 0.0142 -0.0120 0.1417 -0.1455 0.4040 -0.8612 0.0998 78. (0.00222) RY*( 5) C 5 s( 3.22%)p17.75( 57.24%)d12.26( 39.54%) 0.0000 0.0028 0.0789 0.1613 -0.0087 -0.4362 -0.0127 -0.1336 -0.0276 -0.6027 0.5408 -0.0539 -0.3048 -0.0671 0.0512 79. (0.00187) RY*( 6) C 5 s( 5.35%)p 9.26( 49.55%)d 8.42( 45.10%) 0.0000 -0.0064 0.0900 0.2131 0.0202 0.3532 0.0197 0.6078 0.0006 0.0228 0.3110 -0.2140 -0.0443 0.1784 0.5241 80. (0.00043) RY*( 7) C 5 s( 30.59%)p 0.25( 7.69%)d 2.02( 61.71%) 0.0000 -0.0139 0.4664 0.2969 -0.0023 0.0335 0.0116 -0.1068 -0.0217 -0.2526 -0.1253 -0.3927 0.5027 0.3598 -0.2550 81. (0.00017) RY*( 8) C 5 s( 39.50%)p 0.30( 12.02%)d 1.23( 48.48%) 0.0000 0.0216 -0.2435 0.5790 -0.0095 0.0389 0.0031 0.0857 0.0036 0.3335 0.4278 0.2449 0.1277 -0.0039 -0.4749 82. (0.00015) RY*( 9) C 5 s( 37.21%)p 0.22( 8.21%)d 1.47( 54.58%) 0.0000 0.0095 -0.0510 0.6078 0.0022 -0.2211 0.0061 -0.1784 0.0039 -0.0365 -0.4084 0.3233 0.0886 -0.0412 0.5148 83. (0.00001) RY*(10) C 5 s( 13.30%)p 0.12( 1.53%)d 6.40( 85.16%) 84. (0.00193) RY*( 1) O 6 s( 9.47%)p 9.23( 87.46%)d 0.32( 3.07%) -0.0000 -0.0039 0.3070 -0.0207 -0.0032 0.7139 0.0025 0.5266 0.0025 0.2959 -0.1172 0.0005 0.0985 -0.0431 0.0735 85. (0.00108) RY*( 2) O 6 s( 72.81%)p 0.17( 12.59%)d 0.20( 14.60%) 0.0000 0.0065 0.8532 -0.0116 -0.0082 -0.1150 0.0047 -0.3336 0.0024 0.0362 0.0108 0.1311 -0.2737 -0.2278 0.0432 86. (0.00099) RY*( 3) O 6 s( 12.50%)p 4.51( 56.41%)d 2.49( 31.09%) -0.0000 -0.0087 0.3357 0.1109 -0.0012 -0.1312 -0.0019 0.3019 0.0068 -0.6750 -0.2156 -0.1189 0.3733 0.1890 -0.2743 87. (0.00034) RY*( 4) O 6 s( 0.79%)p99.99( 92.31%)d 8.68( 6.90%) -0.0000 0.0033 0.0796 0.0400 0.0091 -0.6311 -0.0055 0.5839 -0.0034 0.4285 0.0267 0.1728 0.0174 -0.1216 -0.1527 88. (0.00012) RY*( 5) O 6 s( 1.50%)p 5.28( 7.94%)d60.21( 90.55%) 0.0000 0.0047 0.0585 0.1077 -0.0083 0.1190 -0.0058 -0.1299 0.0119 0.2194 0.0328 0.2463 -0.2162 0.6707 -0.5892 89. (0.00007) RY*( 6) O 6 s( 83.21%)p 0.04( 3.02%)d 0.17( 13.77%) 90. (0.00006) RY*( 7) O 6 s( 8.39%)p 2.26( 18.97%)d 8.65( 72.64%) 91. (0.00002) RY*( 8) O 6 s( 5.37%)p 1.58( 8.50%)d16.02( 86.12%) 92. (0.00002) RY*( 9) O 6 s( 4.17%)p 1.10( 4.61%)d21.86( 91.22%) 93. (0.00001) RY*(10) O 6 s( 1.79%)p 4.78( 8.55%)d50.12( 89.66%) 94. (0.00173) RY*( 1) O 7 s( 39.89%)p 1.49( 59.44%)d 0.02( 0.67%) -0.0000 0.0075 0.6254 -0.0879 -0.0132 -0.1737 0.0021 0.6926 0.0142 -0.2901 0.0104 0.0754 -0.0131 -0.0258 -0.0076 95. (0.00128) RY*( 2) O 7 s( 42.97%)p 1.29( 55.41%)d 0.04( 1.62%) 0.0000 0.0037 0.6513 0.0741 -0.0076 -0.1577 0.0137 -0.3390 -0.0004 0.6435 0.0451 -0.0602 0.0291 0.0740 0.0647 96. (0.00080) RY*( 3) O 7 s( 0.85%)p99.99( 94.78%)d 5.15( 4.38%) -0.0000 -0.0001 0.0851 0.0354 -0.0005 -0.7029 -0.0016 -0.4509 -0.0017 -0.5004 0.0736 -0.0783 -0.0013 0.0470 -0.1732 97. (0.00025) RY*( 4) O 7 s( 21.62%)p 0.10( 2.14%)d 3.53( 76.24%) -0.0000 -0.0203 0.0017 0.4645 0.0426 0.0283 -0.0242 0.1265 -0.0221 -0.0418 -0.4739 -0.4598 0.3973 0.3935 -0.1168 98. (0.00008) RY*( 5) O 7 s( 24.52%)p 2.91( 71.30%)d 0.17( 4.18%) 99. (0.00002) RY*( 6) O 7 s( 6.14%)p 0.67( 4.14%)d14.60( 89.72%) 100. (0.00001) RY*( 7) O 7 s( 46.65%)p 0.13( 6.05%)d 1.01( 47.30%) 101. (0.00001) RY*( 8) O 7 s( 9.86%)p 0.35( 3.43%)d 8.79( 86.70%) 102. (0.00000) RY*( 9) O 7 s( 7.32%)p 0.05( 0.33%)d12.62( 92.35%) 103. (0.00001) RY*(10) O 7 s( 0.21%)p19.19( 4.03%)d99.99( 95.76%) 104. (0.00119) RY*( 1) H 8 s(100.00%) -0.0044 1.0000 105. (0.00089) RY*( 1) H 9 s(100.00%) -0.0036 1.0000 106. (0.00297) RY*( 1) C 10 s( 0.71%)p99.99( 93.25%)d 8.56( 6.05%) -0.0000 0.0130 0.0758 -0.0339 -0.0009 0.4726 -0.0088 0.6731 -0.0271 -0.5052 -0.0019 -0.0731 0.2346 0.0068 0.0051 107. (0.00195) RY*( 2) C 10 s( 29.34%)p 0.44( 13.03%)d 1.96( 57.63%) -0.0000 -0.0033 0.5391 -0.0522 0.0089 -0.2756 -0.0249 0.0535 0.0155 -0.2248 0.1699 -0.3564 -0.3528 -0.4168 -0.3496 108. (0.00155) RY*( 3) C 10 s( 1.80%)p35.45( 63.77%)d19.14( 34.43%) -0.0000 -0.0029 0.1286 0.0381 0.0157 0.2206 -0.0082 -0.6200 -0.0187 -0.4516 -0.4435 -0.1693 0.2702 -0.1812 0.1149 109. (0.00068) RY*( 4) C 10 s( 5.03%)p12.70( 63.82%)d 6.20( 31.15%) 0.0000 -0.0112 0.2121 -0.0719 0.0071 -0.6653 0.0041 0.0943 -0.0049 -0.4320 -0.1123 0.3299 0.1481 0.3741 0.1678 110. (0.00050) RY*( 5) C 10 s( 11.14%)p 0.72( 8.08%)d 7.25( 80.78%) -0.0000 0.0059 0.3306 0.0457 -0.0005 0.0011 -0.0166 0.1507 0.0040 0.2403 -0.0648 0.4125 0.1164 -0.5966 0.5138 111. (0.00014) RY*( 6) C 10 s( 44.27%)p 0.49( 21.79%)d 0.77( 33.94%) 0.0000 0.0124 0.6573 0.1021 -0.0201 0.1802 -0.0318 0.0591 -0.0162 0.4246 -0.3122 -0.1147 0.1315 0.4472 -0.1073 112. (0.00009) RY*( 7) C 10 s( 9.56%)p 0.51( 4.84%)d 8.96( 85.60%) 113. (0.00003) RY*( 8) C 10 s( 8.18%)p 3.26( 26.70%)d 7.96( 65.12%) 114. (0.00000) RY*( 9) C 10 s( 83.91%)p 0.03( 2.73%)d 0.16( 13.36%) 115. (0.00000) RY*(10) C 10 s( 5.96%)p 0.41( 2.41%)d15.38( 91.63%) 116. (0.00256) RY*( 1) N 11 s( 7.37%)p11.69( 86.24%)d 0.87( 6.39%) 0.0000 -0.0064 0.2713 -0.0092 -0.0047 -0.1729 0.0192 0.4453 -0.0259 -0.7957 0.0572 -0.1138 -0.1424 -0.1405 -0.0871 117. (0.00125) RY*( 2) N 11 s( 0.69%)p99.99( 79.03%)d29.43( 20.28%) -0.0000 -0.0048 0.0827 -0.0059 0.0098 -0.7902 -0.0090 0.2311 -0.0024 0.3351 -0.1339 -0.1212 0.2339 -0.3116 0.1356 118. (0.00018) RY*( 3) N 11 s( 46.38%)p 1.06( 49.35%)d 0.09( 4.27%) -0.0000 -0.0070 0.6796 -0.0435 0.0136 -0.2643 0.0055 -0.6444 0.0232 -0.0871 0.0073 0.0822 -0.1122 0.1512 -0.0216 119. (0.00009) RY*( 4) N 11 s( 37.84%)p 1.45( 54.94%)d 0.19( 7.23%) 120. (0.00003) RY*( 5) N 11 s( 2.72%)p 3.59( 9.76%)d32.15( 87.51%) 121. (0.00001) RY*( 6) N 11 s( 0.77%)p 2.33( 1.79%)d99.99( 97.44%) 122. (0.00000) RY*( 7) N 11 s( 0.15%)p31.31( 4.83%)d99.99( 95.02%) 123. (0.00000) RY*( 8) N 11 s( 7.58%)p 1.26( 9.57%)d10.92( 82.85%) 124. (0.00000) RY*( 9) N 11 s( 96.35%)p 0.01( 1.28%)d 0.02( 2.37%) 125. (0.00001) RY*(10) N 11 s( 0.20%)p17.65( 3.49%)d99.99( 96.32%) 126. (0.00171) RY*( 1) H 12 s(100.00%) 0.0034 1.0000 127. (0.00128) RY*( 1) H 13 s(100.00%) 0.0020 1.0000 128. (0.00145) RY*( 1) H 14 s(100.00%) -0.0033 1.0000 129. (0.00247) RY*( 1) H 15 s(100.00%) -0.0069 1.0000 130. (0.00137) RY*( 1) H 16 s(100.00%) -0.0052 1.0000 131. (0.02842) BD*( 1) C 1 - C 2 ( 49.96%) 0.7068* C 1 s( 28.43%)p 2.52( 71.51%)d 0.00( 0.06%) -0.0002 -0.5331 -0.0054 -0.0017 0.7769 0.0148 0.2407 -0.0320 0.2282 -0.0169 -0.0161 -0.0097 -0.0065 -0.0099 0.0118 ( 50.04%) -0.7074* C 2 s( 27.48%)p 2.64( 72.46%)d 0.00( 0.06%) 0.0003 -0.5242 -0.0073 0.0027 -0.5969 0.0267 -0.5894 -0.0206 -0.1403 0.0132 -0.0174 -0.0061 -0.0040 -0.0071 0.0125 132. (0.00894) BD*( 1) C 1 - C 4 ( 50.47%) 0.7104* C 1 s( 23.32%)p 3.28( 76.60%)d 0.00( 0.08%) 0.0000 0.4826 0.0173 0.0003 0.4472 0.0041 -0.6769 0.0291 0.3250 0.0363 -0.0185 0.0046 -0.0080 -0.0131 -0.0140 ( 49.53%) -0.7038* C 4 s( 19.99%)p 4.00( 79.93%)d 0.00( 0.08%) -0.0002 0.4470 0.0039 0.0001 -0.3205 0.0185 0.8308 0.0082 0.0702 0.0329 -0.0160 0.0021 -0.0093 -0.0153 -0.0148 133. (0.05079) BD*( 1) C 1 - O 6 ( 68.06%) 0.8250* C 1 s( 17.55%)p 4.68( 82.18%)d 0.02( 0.27%) -0.0001 0.4185 -0.0175 -0.0030 0.4404 0.0194 0.2249 0.0483 -0.7577 -0.0231 0.0061 -0.0426 -0.0084 0.0133 0.0247 ( 31.94%) -0.5652* O 6 s( 22.79%)p 3.38( 77.10%)d 0.00( 0.11%) -0.0002 0.4774 -0.0072 0.0013 -0.5709 -0.0080 0.0129 0.0182 0.6667 -0.0061 0.0076 -0.0222 -0.0170 0.0017 0.0161 134. (0.02684) BD*( 1) C 1 - H 16 ( 37.21%) 0.6100* C 1 s( 30.52%)p 2.27( 69.42%)d 0.00( 0.06%) 0.0002 -0.5524 0.0078 0.0002 -0.0245 -0.0052 -0.6554 0.0067 -0.5136 0.0135 -0.0014 -0.0035 -0.0201 0.0134 -0.0009 ( 62.79%) -0.7924* H 16 s(100.00%) -1.0000 -0.0052 135. (0.01264) BD*( 1) C 2 - C 3 ( 49.09%) 0.7007* C 2 s( 35.75%)p 1.80( 64.21%)d 0.00( 0.04%) 0.0001 -0.5979 0.0043 -0.0012 -0.2030 0.0253 0.7652 0.0276 -0.1179 0.0009 0.0139 -0.0028 0.0048 0.0102 0.0092 ( 50.91%) -0.7135* C 3 s( 36.59%)p 1.73( 63.36%)d 0.00( 0.05%) -0.0000 -0.6048 0.0022 -0.0036 0.4571 0.0436 -0.6274 0.0110 0.1702 0.0093 0.0137 -0.0034 0.0071 0.0120 0.0103 136. (0.07021) BD*( 2) C 2 - C 3 ( 49.94%) 0.7067* C 2 s( 0.03%)p99.99( 99.87%)d 3.78( 0.10%) 0.0002 -0.0161 0.0028 0.0002 0.3113 -0.0042 -0.0757 0.0028 -0.9465 0.0151 -0.0081 -0.0155 0.0232 0.0055 -0.0114 ( 50.06%) -0.7075* C 3 s( 0.03%)p99.99( 99.86%)d 3.08( 0.11%) 0.0002 -0.0186 0.0009 0.0001 0.2752 -0.0050 -0.0421 0.0009 -0.9596 0.0160 0.0104 0.0053 -0.0295 -0.0012 0.0072 137. (0.03794) BD*( 1) C 2 - C 10 ( 49.01%) 0.7001* C 2 s( 36.64%)p 1.73( 63.33%)d 0.00( 0.03%) 0.0000 -0.6053 0.0065 -0.0010 0.7102 -0.0054 -0.2438 -0.0042 0.2634 -0.0026 0.0083 -0.0100 0.0029 -0.0098 0.0039 ( 50.99%) -0.7141* C 10 s( 28.14%)p 2.55( 71.81%)d 0.00( 0.05%) -0.0001 -0.5303 0.0112 -0.0012 -0.7465 -0.0025 0.2727 -0.0047 -0.2939 -0.0048 0.0120 -0.0116 0.0039 -0.0144 0.0062 138. (0.01054) BD*( 1) C 3 - C 4 ( 51.99%) 0.7210* C 3 s( 28.26%)p 2.54( 71.68%)d 0.00( 0.06%) -0.0001 0.5316 0.0022 -0.0013 0.8065 0.0102 0.1338 -0.0449 0.2152 0.0069 0.0138 0.0075 0.0023 0.0142 -0.0115 ( 48.01%) -0.6929* C 4 s( 25.99%)p 2.85( 73.96%)d 0.00( 0.05%) 0.0000 0.5098 -0.0009 0.0010 -0.6647 0.0101 -0.5175 -0.0313 -0.1667 0.0322 0.0137 0.0105 0.0031 0.0128 -0.0069 139. (0.02234) BD*( 1) C 3 - H 9 ( 37.18%) 0.6098* C 3 s( 34.96%)p 1.86( 64.99%)d 0.00( 0.05%) -0.0002 0.5913 -0.0008 -0.0017 -0.2495 0.0045 -0.7650 0.0036 -0.0495 0.0025 0.0108 0.0009 0.0035 -0.0157 -0.0094 ( 62.82%) -0.7926* H 9 s(100.00%) 1.0000 0.0036 140. (0.09334) BD*( 1) C 4 - C 5 ( 47.39%) 0.6884* C 4 s( 23.53%)p 3.25( 76.39%)d 0.00( 0.07%) 0.0001 -0.4850 -0.0122 -0.0010 -0.5418 -0.0263 -0.0051 0.0199 0.6847 -0.0208 -0.0059 0.0179 0.0100 -0.0057 -0.0151 ( 52.61%) -0.7253* C 5 s( 38.01%)p 1.63( 61.91%)d 0.00( 0.07%) -0.0001 -0.6152 -0.0410 -0.0035 0.3274 -0.0298 0.3397 0.0241 -0.6285 0.0071 -0.0128 0.0154 0.0070 -0.0077 -0.0149 141. (0.02286) BD*( 1) C 4 - H 8 ( 36.40%) 0.6033* C 4 s( 30.24%)p 2.31( 69.72%)d 0.00( 0.04%) 0.0002 -0.5497 0.0140 0.0010 -0.4008 0.0045 0.2001 0.0053 -0.7046 0.0051 0.0032 -0.0154 0.0069 -0.0042 -0.0115 ( 63.60%) -0.7975* H 8 s(100.00%) -1.0000 -0.0044 142. (0.11727) BD*( 1) C 5 - O 6 ( 69.33%) 0.8326* C 5 s( 26.70%)p 2.73( 73.00%)d 0.01( 0.30%) -0.0002 0.5167 -0.0014 -0.0078 -0.3122 0.0101 0.7489 0.0422 -0.2609 -0.0408 -0.0358 0.0126 -0.0150 -0.0266 -0.0259 ( 30.67%) -0.5538* O 6 s( 27.98%)p 2.57( 71.93%)d 0.00( 0.09%) -0.0001 0.5290 -0.0026 -0.0015 0.4497 0.0131 -0.7185 0.0006 0.0205 -0.0134 -0.0148 0.0052 -0.0140 -0.0178 -0.0115 143. (0.03085) BD*( 1) C 5 - O 7 ( 66.25%) 0.8139* C 5 s( 34.03%)p 1.94( 65.87%)d 0.00( 0.10%) -0.0001 0.5799 -0.0628 -0.0022 0.4733 0.0444 -0.3881 -0.0171 -0.5300 -0.0283 -0.0122 -0.0205 0.0191 0.0097 0.0041 ( 33.75%) -0.5810* O 7 s( 42.28%)p 1.36( 57.32%)d 0.01( 0.40%) 0.0000 0.6500 -0.0166 -0.0016 -0.6732 0.0091 0.2073 -0.0046 0.2774 -0.0040 -0.0304 -0.0404 0.0192 0.0304 -0.0115 144. (0.20379) BD*( 2) C 5 - O 7 ( 68.52%) 0.8278* C 5 s( 1.34%)p73.60( 98.50%)d 0.12( 0.17%) 0.0001 -0.1151 0.0119 0.0005 -0.7525 0.0137 -0.4087 0.0186 -0.5005 0.0243 -0.0021 -0.0005 0.0168 -0.0298 0.0220 ( 31.48%) -0.5610* O 7 s( 1.40%)p70.17( 98.25%)d 0.25( 0.35%) -0.0000 -0.1183 0.0033 0.0003 -0.5413 0.0049 -0.5187 0.0056 -0.6483 0.0066 0.0116 0.0130 -0.0324 0.0351 -0.0304 145. (0.00692) BD*( 1) C 10 - N 11 ( 58.57%) 0.7653* C 10 s( 24.32%)p 3.11( 75.57%)d 0.00( 0.11%) 0.0000 0.4920 -0.0336 -0.0019 -0.4761 -0.0268 -0.6642 -0.0191 -0.2944 -0.0093 0.0239 0.0091 0.0150 -0.0091 -0.0118 ( 41.43%) -0.6436* N 11 s( 30.85%)p 2.24( 69.08%)d 0.00( 0.06%) 0.0002 0.5554 -0.0029 0.0014 0.4550 0.0009 0.6460 0.0110 0.2574 0.0097 0.0156 -0.0037 0.0031 -0.0098 -0.0169 146. (0.01755) BD*( 1) C 10 - H 14 ( 37.77%) 0.6146* C 10 s( 23.30%)p 3.29( 76.63%)d 0.00( 0.07%) 0.0001 -0.4825 -0.0137 0.0001 0.4492 -0.0010 -0.3953 0.0017 -0.6387 0.0178 0.0108 0.0155 -0.0152 -0.0007 -0.0103 ( 62.23%) -0.7889* H 14 s(100.00%) -1.0000 -0.0033 147. (0.03205) BD*( 1) C 10 - H 15 ( 38.34%) 0.6192* C 10 s( 24.37%)p 3.10( 75.56%)d 0.00( 0.07%) 0.0001 -0.4933 -0.0168 -0.0002 -0.1128 0.0151 -0.5703 0.0046 0.6460 -0.0103 -0.0055 0.0081 0.0221 0.0098 -0.0044 ( 61.66%) -0.7852* H 15 s(100.00%) -1.0000 -0.0069 148. (0.00745) BD*( 1) N 11 - H 12 ( 30.91%) 0.5559* N 11 s( 23.83%)p 3.19( 76.08%)d 0.00( 0.10%) -0.0001 0.4881 -0.0033 -0.0008 0.3444 -0.0010 -0.3800 -0.0302 -0.7047 -0.0132 -0.0001 -0.0158 0.0082 0.0078 0.0240 ( 69.09%) -0.8312* H 12 s(100.00%) 1.0000 -0.0034 149. (0.00468) BD*( 1) N 11 - H 13 ( 30.83%) 0.5553* N 11 s( 24.03%)p 3.16( 75.88%)d 0.00( 0.09%) -0.0001 0.4901 -0.0050 -0.0008 -0.8191 -0.0252 0.2299 -0.0170 -0.1847 0.0024 -0.0205 0.0198 -0.0052 0.0086 -0.0060 ( 69.17%) -0.8317* H 13 s(100.00%) 1.0000 -0.0020 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 101.5 210.9 104.5 194.8 16.0 81.3 46.9 16.1 2. BD ( 1) C 1 - C 4 79.9 296.1 65.4 304.9 16.7 83.4 109.8 17.9 3. BD ( 1) C 1 - O 6 143.2 13.1 145.6 30.7 10.5 41.3 176.9 11.1 5. BD ( 1) C 2 - C 3 79.4 295.8 81.8 282.6 13.2 102.7 129.1 13.2 6. BD ( 2) C 2 - C 3 79.4 295.8 18.7 166.6 91.4 16.2 171.3 91.3 7. BD ( 1) C 2 - C 10 110.4 161.2 109.2 160.6 1.3 -- -- -- 8. BD ( 1) C 3 - C 4 77.6 23.3 74.9 6.2 16.8 98.9 220.0 16.8 10. BD ( 1) C 4 - C 5 143.7 23.3 139.4 358.5 15.9 37.1 230.7 16.3 12. BD ( 1) C 5 - O 6 99.1 117.9 109.6 110.9 12.5 89.5 302.8 9.9 13. BD ( 1) C 5 - O 7 121.8 332.4 130.3 322.0 12.0 68.5 163.0 14.0 14. BD ( 2) C 5 - O 7 121.8 332.4 60.3 27.8 80.9 49.2 43.7 82.0 15. BD ( 1) C 10 - N 11 107.5 234.9 109.7 233.6 2.5 71.5 55.2 1.0 16. BD ( 1) C 10 - H 14 43.1 137.0 43.9 138.7 1.4 -- -- -- 17. BD ( 1) C 10 - H 15 134.4 76.7 137.9 80.2 4.2 -- -- -- 18. BD ( 1) N 11 - H 12 146.2 315.8 143.3 309.9 4.5 -- -- -- 19. BD ( 1) N 11 - H 13 104.0 161.8 101.8 165.8 4.5 -- -- -- 29. LP ( 1) O 6 -- -- 133.9 87.7 -- -- -- -- 30. LP ( 2) O 6 -- -- 56.2 34.4 -- -- -- -- 31. LP ( 1) O 7 -- -- 122.4 333.6 -- -- -- -- 32. LP ( 2) O 7 -- -- 52.3 271.6 -- -- -- -- 33. LP ( 1) N 11 -- -- 44.7 265.9 -- -- -- -- 142. BD*( 1) C 5 - O 6 99.1 117.9 109.6 110.9 12.5 89.5 302.8 9.9 144. BD*( 2) C 5 - O 7 121.8 332.4 60.3 27.8 80.9 49.2 43.7 82.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 84. RY*( 1) O 6 0.93 1.84 0.037 1. BD ( 1) C 1 - C 2 /134. BD*( 1) C 1 - H 16 0.65 1.07 0.024 1. BD ( 1) C 1 - C 2 /135. BD*( 1) C 2 - C 3 1.30 1.24 0.036 1. BD ( 1) C 1 - C 2 /137. BD*( 1) C 2 - C 10 1.07 1.04 0.030 1. BD ( 1) C 1 - C 2 /139. BD*( 1) C 3 - H 9 7.70 1.08 0.082 1. BD ( 1) C 1 - C 2 /141. BD*( 1) C 4 - H 8 2.72 1.07 0.048 1. BD ( 1) C 1 - C 2 /145. BD*( 1) C 10 - N 11 1.51 0.96 0.034 2. BD ( 1) C 1 - C 4 / 76. RY*( 3) C 5 0.74 2.23 0.036 2. BD ( 1) C 1 - C 4 /131. BD*( 1) C 1 - C 2 0.55 0.94 0.020 2. BD ( 1) C 1 - C 4 /134. BD*( 1) C 1 - H 16 0.65 1.03 0.023 2. BD ( 1) C 1 - C 4 /137. BD*( 1) C 2 - C 10 7.16 0.99 0.075 2. BD ( 1) C 1 - C 4 /138. BD*( 1) C 3 - C 4 0.64 0.93 0.022 2. BD ( 1) C 1 - C 4 /139. BD*( 1) C 3 - H 9 5.80 1.04 0.070 2. BD ( 1) C 1 - C 4 /141. BD*( 1) C 4 - H 8 0.86 1.02 0.027 2. BD ( 1) C 1 - C 4 /142. BD*( 1) C 5 - O 6 1.19 0.89 0.030 2. BD ( 1) C 1 - C 4 /143. BD*( 1) C 5 - O 7 10.27 1.18 0.099 3. BD ( 1) C 1 - O 6 / 75. RY*( 2) C 5 0.63 1.93 0.031 3. BD ( 1) C 1 - O 6 / 78. RY*( 5) C 5 0.67 2.18 0.034 3. BD ( 1) C 1 - O 6 /136. BD*( 2) C 2 - C 3 1.47 0.78 0.031 3. BD ( 1) C 1 - O 6 /141. BD*( 1) C 4 - H 8 1.43 1.20 0.037 3. BD ( 1) C 1 - O 6 /143. BD*( 1) C 5 - O 7 8.15 1.36 0.094 4. BD ( 1) C 1 - H 16 / 45. RY*( 2) C 2 0.75 1.54 0.030 4. BD ( 1) C 1 - H 16 /133. BD*( 1) C 1 - O 6 0.57 0.77 0.019 4. BD ( 1) C 1 - H 16 /136. BD*( 2) C 2 - C 3 1.11 0.60 0.023 4. BD ( 1) C 1 - H 16 /142. BD*( 1) C 5 - O 6 0.55 0.89 0.020 5. BD ( 1) C 2 - C 3 /131. BD*( 1) C 1 - C 2 0.93 1.10 0.029 5. BD ( 1) C 2 - C 3 /134. BD*( 1) C 1 - H 16 2.33 1.19 0.047 5. BD ( 1) C 2 - C 3 /137. BD*( 1) C 2 - C 10 3.59 1.15 0.058 5. BD ( 1) C 2 - C 3 /138. BD*( 1) C 3 - C 4 0.56 1.09 0.022 5. BD ( 1) C 2 - C 3 /139. BD*( 1) C 3 - H 9 2.02 1.19 0.044 5. BD ( 1) C 2 - C 3 /141. BD*( 1) C 4 - H 8 2.09 1.18 0.044 6. BD ( 2) C 2 - C 3 /133. BD*( 1) C 1 - O 6 9.13 0.49 0.060 6. BD ( 2) C 2 - C 3 /134. BD*( 1) C 1 - H 16 2.34 0.74 0.038 6. BD ( 2) C 2 - C 3 /140. BD*( 1) C 4 - C 5 4.81 0.62 0.049 6. BD ( 2) C 2 - C 3 /141. BD*( 1) C 4 - H 8 2.55 0.74 0.039 6. BD ( 2) C 2 - C 3 /144. BD*( 2) C 5 - O 7 1.27 0.32 0.018 6. BD ( 2) C 2 - C 3 /146. BD*( 1) C 10 - H 14 2.77 0.71 0.040 6. BD ( 2) C 2 - C 3 /147. BD*( 1) C 10 - H 15 1.67 0.70 0.031 7. BD ( 1) C 2 - C 10 / 54. RY*( 1) C 3 0.76 2.09 0.036 7. BD ( 1) C 2 - C 10 /116. RY*( 1) N 11 0.52 1.54 0.025 7. BD ( 1) C 2 - C 10 /131. BD*( 1) C 1 - C 2 0.72 1.04 0.024 7. BD ( 1) C 2 - C 10 /135. BD*( 1) C 2 - C 3 3.42 1.29 0.059 7. BD ( 1) C 2 - C 10 /146. BD*( 1) C 10 - H 14 0.76 1.09 0.026 7. BD ( 1) C 2 - C 10 /149. BD*( 1) N 11 - H 13 1.72 1.12 0.039 8. BD ( 1) C 3 - C 4 / 44. RY*( 1) C 2 1.44 1.56 0.043 8. BD ( 1) C 3 - C 4 / 78. RY*( 5) C 5 0.57 2.03 0.031 8. BD ( 1) C 3 - C 4 /134. BD*( 1) C 1 - H 16 3.00 1.06 0.050 8. BD ( 1) C 3 - C 4 /135. BD*( 1) C 2 - C 3 1.01 1.22 0.031 8. BD ( 1) C 3 - C 4 /137. BD*( 1) C 2 - C 10 10.15 1.02 0.091 8. BD ( 1) C 3 - C 4 /141. BD*( 1) C 4 - H 8 0.64 1.05 0.023 8. BD ( 1) C 3 - C 4 /144. BD*( 2) C 5 - O 7 3.35 0.63 0.043 9. BD ( 1) C 3 - H 9 / 45. RY*( 2) C 2 0.73 1.53 0.030 9. BD ( 1) C 3 - H 9 / 46. RY*( 3) C 2 0.77 1.69 0.032 9. BD ( 1) C 3 - H 9 /131. BD*( 1) C 1 - C 2 1.16 0.94 0.030 9. BD ( 1) C 3 - H 9 /135. BD*( 1) C 2 - C 3 1.94 1.18 0.043 10. BD ( 1) C 4 - C 5 / 55. RY*( 2) C 3 0.77 1.33 0.029 10. BD ( 1) C 4 - C 5 / 94. RY*( 1) O 7 1.74 2.36 0.058 10. BD ( 1) C 4 - C 5 /132. BD*( 1) C 1 - C 4 0.61 0.93 0.021 10. BD ( 1) C 4 - C 5 /133. BD*( 1) C 1 - O 6 3.44 0.83 0.048 10. BD ( 1) C 4 - C 5 /134. BD*( 1) C 1 - H 16 2.76 1.08 0.049 10. BD ( 1) C 4 - C 5 /136. BD*( 2) C 2 - C 3 2.33 0.66 0.035 10. BD ( 1) C 4 - C 5 /142. BD*( 1) C 5 - O 6 0.71 0.95 0.024 10. BD ( 1) C 4 - C 5 /143. BD*( 1) C 5 - O 7 0.91 1.24 0.030 11. BD ( 1) C 4 - H 8 /136. BD*( 2) C 2 - C 3 1.13 0.59 0.023 11. BD ( 1) C 4 - H 8 /144. BD*( 2) C 5 - O 7 1.56 0.58 0.028 12. BD ( 1) C 5 - O 6 / 95. RY*( 2) O 7 0.75 2.61 0.039 12. BD ( 1) C 5 - O 6 /134. BD*( 1) C 1 - H 16 1.25 1.31 0.036 12. BD ( 1) C 5 - O 6 /141. BD*( 1) C 4 - H 8 0.99 1.31 0.032 13. BD ( 1) C 5 - O 7 / 74. RY*( 1) C 5 1.50 1.80 0.047 13. BD ( 1) C 5 - O 7 /133. BD*( 1) C 1 - O 6 0.71 1.30 0.027 13. BD ( 1) C 5 - O 7 /140. BD*( 1) C 4 - C 5 0.69 1.43 0.029 14. BD ( 2) C 5 - O 7 /138. BD*( 1) C 3 - C 4 1.52 0.77 0.031 14. BD ( 2) C 5 - O 7 /141. BD*( 1) C 4 - H 8 0.54 0.87 0.019 14. BD ( 2) C 5 - O 7 /144. BD*( 2) C 5 - O 7 0.63 0.44 0.016 15. BD ( 1) C 10 - N 11 / 44. RY*( 1) C 2 1.32 1.68 0.042 15. BD ( 1) C 10 - N 11 /131. BD*( 1) C 1 - C 2 3.37 1.09 0.055 15. BD ( 1) C 10 - N 11 /137. BD*( 1) C 2 - C 10 0.62 1.14 0.024 16. BD ( 1) C 10 - H 14 / 46. RY*( 3) C 2 0.51 1.64 0.026 16. BD ( 1) C 10 - H 14 /117. RY*( 2) N 11 0.53 1.75 0.027 16. BD ( 1) C 10 - H 14 /135. BD*( 1) C 2 - C 3 1.86 1.14 0.041 16. BD ( 1) C 10 - H 14 /136. BD*( 2) C 2 - C 3 4.78 0.55 0.046 16. BD ( 1) C 10 - H 14 /137. BD*( 1) C 2 - C 10 0.69 0.94 0.023 16. BD ( 1) C 10 - H 14 /148. BD*( 1) N 11 - H 12 3.05 0.97 0.049 17. BD ( 1) C 10 - H 15 / 45. RY*( 2) C 2 0.68 1.49 0.029 17. BD ( 1) C 10 - H 15 /116. RY*( 1) N 11 0.81 1.39 0.030 17. BD ( 1) C 10 - H 15 /135. BD*( 1) C 2 - C 3 3.39 1.14 0.056 17. BD ( 1) C 10 - H 15 /136. BD*( 2) C 2 - C 3 3.60 0.55 0.040 18. BD ( 1) N 11 - H 12 /106. RY*( 1) C 10 1.62 1.50 0.044 18. BD ( 1) N 11 - H 12 /146. BD*( 1) C 10 - H 14 2.57 1.04 0.046 19. BD ( 1) N 11 - H 13 / 44. RY*( 1) C 2 0.66 1.58 0.029 19. BD ( 1) N 11 - H 13 /137. BD*( 1) C 2 - C 10 2.96 1.04 0.050 20. CR ( 1) C 1 / 44. RY*( 1) C 2 1.14 11.11 0.100 20. CR ( 1) C 1 / 64. RY*( 1) C 4 0.61 11.17 0.074 20. CR ( 1) C 1 /130. RY*( 1) H 16 0.51 10.68 0.066 20. CR ( 1) C 1 /133. BD*( 1) C 1 - O 6 1.29 10.36 0.104 20. CR ( 1) C 1 /137. BD*( 1) C 2 - C 10 1.10 10.57 0.097 21. CR ( 1) C 2 / 34. RY*( 1) C 1 0.54 10.81 0.068 21. CR ( 1) C 2 / 55. RY*( 2) C 3 0.97 10.77 0.091 21. CR ( 1) C 2 / 56. RY*( 3) C 3 1.06 10.84 0.096 21. CR ( 1) C 2 /107. RY*( 2) C 10 0.51 11.76 0.069 21. CR ( 1) C 2 /109. RY*( 4) C 10 0.86 11.18 0.087 21. CR ( 1) C 2 /135. BD*( 1) C 2 - C 3 1.33 10.69 0.107 21. CR ( 1) C 2 /139. BD*( 1) C 3 - H 9 1.46 10.54 0.111 22. CR ( 1) C 3 / 44. RY*( 1) C 2 1.10 11.04 0.099 22. CR ( 1) C 3 / 45. RY*( 2) C 2 0.78 11.05 0.083 22. CR ( 1) C 3 / 46. RY*( 3) C 2 1.09 11.20 0.099 22. CR ( 1) C 3 / 65. RY*( 2) C 4 0.72 10.86 0.079 22. CR ( 1) C 3 /105. RY*( 1) H 9 0.57 10.59 0.069 22. CR ( 1) C 3 /135. BD*( 1) C 2 - C 3 1.47 10.70 0.112 22. CR ( 1) C 3 /137. BD*( 1) C 2 - C 10 2.18 10.50 0.136 23. CR ( 1) C 4 / 35. RY*( 2) C 1 0.90 11.14 0.089 23. CR ( 1) C 4 / 54. RY*( 1) C 3 0.56 11.52 0.072 23. CR ( 1) C 4 / 75. RY*( 2) C 5 0.59 11.28 0.073 23. CR ( 1) C 4 /104. RY*( 1) H 8 0.52 10.65 0.066 23. CR ( 1) C 4 /132. BD*( 1) C 1 - C 4 0.57 10.40 0.069 23. CR ( 1) C 4 /139. BD*( 1) C 3 - H 9 0.76 10.56 0.080 23. CR ( 1) C 4 /143. BD*( 1) C 5 - O 7 1.41 10.71 0.111 24. CR ( 1) C 5 /133. BD*( 1) C 1 - O 6 0.76 10.42 0.080 24. CR ( 1) C 5 /142. BD*( 1) C 5 - O 6 0.51 10.53 0.067 25. CR ( 1) O 6 / 34. RY*( 1) C 1 1.30 19.72 0.143 25. CR ( 1) O 6 / 75. RY*( 2) C 5 2.01 20.16 0.180 25. CR ( 1) O 6 /143. BD*( 1) C 5 - O 7 0.63 19.59 0.100 26. CR ( 1) O 7 / 74. RY*( 1) C 5 6.80 19.58 0.327 26. CR ( 1) O 7 /140. BD*( 1) C 4 - C 5 0.84 19.21 0.116 27. CR ( 1) C 10 / 47. RY*( 4) C 2 1.51 11.19 0.116 27. CR ( 1) C 10 /131. BD*( 1) C 1 - C 2 0.73 10.48 0.079 27. CR ( 1) C 10 /135. BD*( 1) C 2 - C 3 1.04 10.73 0.095 28. CR ( 1) N 11 /106. RY*( 1) C 10 0.70 15.07 0.092 28. CR ( 1) N 11 /111. RY*( 6) C 10 0.60 15.62 0.086 29. LP ( 1) O 6 / 34. RY*( 1) C 1 2.99 1.38 0.058 29. LP ( 1) O 6 / 75. RY*( 2) C 5 3.40 1.83 0.070 29. LP ( 1) O 6 / 76. RY*( 3) C 5 0.55 2.30 0.032 29. LP ( 1) O 6 /140. BD*( 1) C 4 - C 5 1.53 0.97 0.035 30. LP ( 2) O 6 / 36. RY*( 3) C 1 0.78 1.99 0.037 30. LP ( 2) O 6 / 77. RY*( 4) C 5 1.85 2.49 0.064 30. LP ( 2) O 6 /131. BD*( 1) C 1 - C 2 5.40 0.69 0.057 30. LP ( 2) O 6 /134. BD*( 1) C 1 - H 16 2.59 0.77 0.042 30. LP ( 2) O 6 /136. BD*( 2) C 2 - C 3 0.78 0.35 0.015 30. LP ( 2) O 6 /144. BD*( 2) C 5 - O 7 41.02 0.35 0.107 31. LP ( 1) O 7 / 74. RY*( 1) C 5 18.24 1.38 0.142 31. LP ( 1) O 7 /140. BD*( 1) C 4 - C 5 3.47 1.01 0.054 31. LP ( 1) O 7 /142. BD*( 1) C 5 - O 6 1.71 1.00 0.038 32. LP ( 2) O 7 / 75. RY*( 2) C 5 2.01 1.44 0.050 32. LP ( 2) O 7 / 78. RY*( 5) C 5 0.81 1.69 0.035 32. LP ( 2) O 7 / 79. RY*( 6) C 5 1.68 1.87 0.053 32. LP ( 2) O 7 /140. BD*( 1) C 4 - C 5 22.64 0.59 0.106 32. LP ( 2) O 7 /142. BD*( 1) C 5 - O 6 38.42 0.58 0.136 33. LP ( 1) N 11 /107. RY*( 2) C 10 0.98 2.00 0.040 33. LP ( 1) N 11 /137. BD*( 1) C 2 - C 10 1.39 0.74 0.029 33. LP ( 1) N 11 /146. BD*( 1) C 10 - H 14 0.56 0.74 0.018 33. LP ( 1) N 11 /147. BD*( 1) C 10 - H 15 8.03 0.73 0.069 142. BD*( 1) C 5 - O 6 / 75. RY*( 2) C 5 2.16 0.86 0.152 142. BD*( 1) C 5 - O 6 / 79. RY*( 6) C 5 0.67 1.29 0.108 142. BD*( 1) C 5 - O 6 / 87. RY*( 4) O 6 0.60 1.05 0.092 142. BD*( 1) C 5 - O 6 /143. BD*( 1) C 5 - O 7 1.13 0.29 0.059 144. BD*( 2) C 5 - O 7 / 77. RY*( 4) C 5 1.03 2.14 0.130 144. BD*( 2) C 5 - O 7 / 96. RY*( 3) O 7 0.66 1.10 0.075 144. BD*( 2) C 5 - O 7 /138. BD*( 1) C 3 - C 4 1.43 0.33 0.059 144. BD*( 2) C 5 - O 7 /141. BD*( 1) C 4 - H 8 0.77 0.42 0.048 144. BD*( 2) C 5 - O 7 /143. BD*( 1) C 5 - O 7 3.12 0.58 0.111 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H7NO2) 1. BD ( 1) C 1 - C 2 1.97254 -0.60960 139(v),141(v),145(v),135(g) 137(g),84(v),134(g) 2. BD ( 1) C 1 - C 4 1.95774 -0.56340 143(v),137(v),139(v),142(v) 141(g),76(v),138(g),134(g) 131(g) 3. BD ( 1) C 1 - O 6 1.97736 -0.74126 143(v),136(v),141(v),78(v) 75(v) 4. BD ( 1) C 1 - H 16 1.98729 -0.55776 136(v),45(v),133(g),142(v) 5. BD ( 1) C 2 - C 3 1.98088 -0.72061 137(g),134(v),141(v),139(g) 131(g),138(g),140(v) 6. BD ( 2) C 2 - C 3 1.90534 -0.27729 133(v),140(v),146(v),141(v) 134(v),147(v),144(r) 7. BD ( 1) C 2 - C 10 1.98670 -0.66064 135(g),149(v),146(g),54(v) 131(g),116(v) 8. BD ( 1) C 3 - C 4 1.96111 -0.59191 137(v),144(v),134(v),44(v) 135(g),141(g),78(v) 9. BD ( 1) C 3 - H 9 1.99197 -0.55523 135(g),131(v),46(v),45(v) 10. BD ( 1) C 4 - C 5 1.97596 -0.61771 133(v),134(v),136(v),94(v) 143(g),55(v),142(g),132(g) 11. BD ( 1) C 4 - H 8 1.98100 -0.54550 144(v),136(v) 12. BD ( 1) C 5 - O 6 1.99153 -0.84850 134(v),141(v),95(v) 13. BD ( 1) C 5 - O 7 1.99801 -1.09007 74(g),140(g),133(v) 14. BD ( 2) C 5 - O 7 1.99329 -0.40611 138(v),144(g),141(v) 15. BD ( 1) C 10 - N 11 1.99193 -0.71323 131(v),44(v),137(g) 16. BD ( 1) C 10 - H 14 1.96575 -0.51057 136(v),148(v),135(v),137(g) 117(v),46(v) 17. BD ( 1) C 10 - H 15 1.97555 -0.51052 136(v),135(v),116(v),45(v) 18. BD ( 1) N 11 - H 12 1.99073 -0.61391 146(v),106(v) 19. BD ( 1) N 11 - H 13 1.98983 -0.61522 137(v),44(r) 20. CR ( 1) C 1 1.99907 -10.14135 133(g),44(v),137(v),64(v) 130(v) 21. CR ( 1) C 2 1.99895 -10.06704 139(v),135(g),56(v),55(v) 109(v),34(v),107(v) 22. CR ( 1) C 3 1.99886 -10.07048 137(v),135(g),44(v),46(v) 45(v),65(v),105(v) 23. CR ( 1) C 4 1.99907 -10.08715 143(v),35(v),139(v),75(v) 132(g),54(v),104(v) 24. CR ( 1) C 5 1.99947 -10.20369 133(v),142(g) 25. CR ( 1) O 6 1.99980 -18.97076 75(v),34(v),143(v) 26. CR ( 1) O 7 1.99978 -18.86947 74(v),140(v),142(v) 27. CR ( 1) C 10 1.99921 -10.10090 47(v),135(v),131(v) 28. CR ( 1) N 11 1.99967 -14.17968 106(v),111(v) 29. LP ( 1) O 6 1.98161 -0.63658 75(v),34(v),140(v),76(v) 30. LP ( 2) O 6 1.78563 -0.30914 144(v),131(v),134(v),77(v) 36(v),136(r) 31. LP ( 1) O 7 1.97519 -0.67447 74(v),140(v),142(v) 32. LP ( 2) O 7 1.80732 -0.25271 142(v),140(v),75(v),79(v) 78(v) 33. LP ( 1) N 11 1.96015 -0.31377 147(v),137(v),107(v),146(v) 34. RY*( 1) C 1 0.00486 0.74481 35. RY*( 2) C 1 0.00284 1.04855 36. RY*( 3) C 1 0.00197 1.68220 37. RY*( 4) C 1 0.00145 1.60541 38. RY*( 5) C 1 0.00103 1.99832 39. RY*( 6) C 1 0.00050 1.29924 40. RY*( 7) C 1 0.00034 1.90399 41. RY*( 8) C 1 0.00013 2.00082 42. RY*( 9) C 1 0.00006 2.17583 43. RY*( 10) C 1 0.00002 4.21621 44. RY*( 1) C 2 0.00482 0.96924 45. RY*( 2) C 2 0.00435 0.97872 46. RY*( 3) C 2 0.00266 1.13211 47. RY*( 4) C 2 0.00135 1.09050 48. RY*( 5) C 2 0.00041 2.02747 49. RY*( 6) C 2 0.00031 1.85950 50. RY*( 7) C 2 0.00013 2.16319 51. RY*( 8) C 2 0.00007 2.18797 52. RY*( 9) C 2 0.00003 4.18585 53. RY*( 10) C 2 0.00003 2.26521 54. RY*( 1) C 3 0.00319 1.43001 55. RY*( 2) C 3 0.00205 0.70781 56. RY*( 3) C 3 0.00159 0.77786 57. RY*( 4) C 3 0.00041 1.28940 58. RY*( 5) C 3 0.00017 1.71928 59. RY*( 6) C 3 0.00006 1.82960 60. RY*( 7) C 3 0.00004 2.07983 61. RY*( 8) C 3 0.00001 4.05382 62. RY*( 9) C 3 0.00001 2.15506 63. RY*( 10) C 3 0.00001 2.24207 64. RY*( 1) C 4 0.00273 1.02927 65. RY*( 2) C 4 0.00156 0.79233 66. RY*( 3) C 4 0.00090 2.09893 67. RY*( 4) C 4 0.00080 1.03032 68. RY*( 5) C 4 0.00040 1.72379 69. RY*( 6) C 4 0.00034 1.34869 70. RY*( 7) C 4 0.00021 2.08954 71. RY*( 8) C 4 0.00014 2.22848 72. RY*( 9) C 4 0.00002 4.29336 73. RY*( 10) C 4 0.00002 2.20025 74. RY*( 1) C 5 0.01937 0.70671 75. RY*( 2) C 5 0.01113 1.19097 76. RY*( 3) C 5 0.00434 1.66193 77. RY*( 4) C 5 0.00334 2.18225 78. RY*( 5) C 5 0.00222 1.43709 79. RY*( 6) C 5 0.00187 1.61739 80. RY*( 7) C 5 0.00043 1.86375 81. RY*( 8) C 5 0.00017 2.94339 82. RY*( 9) C 5 0.00015 2.59882 83. RY*( 10) C 5 0.00001 2.29086 84. RY*( 1) O 6 0.00193 1.23233 85. RY*( 2) O 6 0.00108 1.76096 86. RY*( 3) O 6 0.00099 1.49723 87. RY*( 4) O 6 0.00034 1.37869 88. RY*( 5) O 6 0.00012 2.00846 89. RY*( 6) O 6 0.00007 3.83989 90. RY*( 7) O 6 0.00006 1.93272 91. RY*( 8) O 6 0.00002 2.11695 92. RY*( 9) O 6 0.00002 2.20023 93. RY*( 10) O 6 0.00001 2.29894 94. RY*( 1) O 7 0.00173 1.73810 95. RY*( 2) O 7 0.00128 1.75874 96. RY*( 3) O 7 0.00080 1.13556 97. RY*( 4) O 7 0.00025 2.66454 98. RY*( 5) O 7 0.00008 1.02642 99. RY*( 6) O 7 0.00002 2.02204 100. RY*( 7) O 7 0.00001 2.98749 101. RY*( 8) O 7 0.00001 2.01222 102. RY*( 9) O 7 0.00000 1.98320 103. RY*( 10) O 7 0.00001 1.83187 104. RY*( 1) H 8 0.00119 0.56477 105. RY*( 1) H 9 0.00089 0.52413 106. RY*( 1) C 10 0.00297 0.88737 107. RY*( 2) C 10 0.00195 1.68864 108. RY*( 3) C 10 0.00155 1.20596 109. RY*( 4) C 10 0.00068 1.11320 110. RY*( 5) C 10 0.00050 1.71713 111. RY*( 6) C 10 0.00014 1.43670 112. RY*( 7) C 10 0.00009 2.30839 113. RY*( 8) C 10 0.00003 1.71759 114. RY*( 9) C 10 0.00000 3.86341 115. RY*( 10) C 10 0.00000 2.08126 116. RY*( 1) N 11 0.00256 0.88374 117. RY*( 2) N 11 0.00125 1.23588 118. RY*( 3) N 11 0.00018 1.16417 119. RY*( 4) N 11 0.00009 1.03381 120. RY*( 5) N 11 0.00003 1.88025 121. RY*( 6) N 11 0.00001 2.21305 122. RY*( 7) N 11 0.00000 2.01714 123. RY*( 8) N 11 0.00000 1.98704 124. RY*( 9) N 11 0.00000 3.64916 125. RY*( 10) N 11 0.00001 1.99464 126. RY*( 1) H 12 0.00171 0.60587 127. RY*( 1) H 13 0.00128 0.58772 128. RY*( 1) H 14 0.00145 0.62710 129. RY*( 1) H 15 0.00247 0.63332 130. RY*( 1) H 16 0.00137 0.53782 131. BD*( 1) C 1 - C 2 0.02842 0.38137 132. BD*( 1) C 1 - C 4 0.00894 0.31540 133. BD*( 1) C 1 - O 6 0.05079 0.21449 134. BD*( 1) C 1 - H 16 0.02684 0.46441 135. BD*( 1) C 2 - C 3 0.01264 0.62780 136. BD*( 2) C 2 - C 3 0.07021 0.04066 137. BD*( 1) C 2 - C 10 0.03794 0.42869 138. BD*( 1) C 3 - C 4 0.01054 0.36787 139. BD*( 1) C 3 - H 9 0.02234 0.47265 140. BD*( 1) C 4 - C 5 0.09334 0.33772 141. BD*( 1) C 4 - H 8 0.02286 0.46070 142. BD*( 1) C 5 - O 6 0.11727 0.32999 132(v),140(g),75(g),143(g) 79(g),87(g) 143. BD*( 1) C 5 - O 7 0.03085 0.61844 144. BD*( 2) C 5 - O 7 0.20379 0.03880 136(r),143(g),138(v),77(g) 141(v),96(g) 145. BD*( 1) C 10 - N 11 0.00692 0.34933 146. BD*( 1) C 10 - H 14 0.01755 0.42844 147. BD*( 1) C 10 - H 15 0.03205 0.42019 148. BD*( 1) N 11 - H 12 0.00745 0.45811 149. BD*( 1) N 11 - H 13 0.00468 0.46148 ------------------------------- Total Lewis 65.07830 ( 98.6035%) Valence non-Lewis 0.80543 ( 1.2204%) Rydberg non-Lewis 0.11627 ( 0.1762%) ------------------------------- Total unit 1 66.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-47\SP\RB3LYP\6-31G(d)\C6H7N1O2\AVANAARTSEN\12-Apr-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\C6H7O2N\\0,1\C\C,1,1.519701499\C,2,1.345790854,1,92.83811178\C,3,1 .528477545,2,94.63951146,1,-0.51191496,0\C,4,1.538393925,3,113.9331562 ,2,-80.13801031,0\O,1,1.483128299,2,113.5497323,3,89.86544853,0\O,5,1. 195633447,4,137.8934553,3,-100.2621763,0\H,4,1.091415193,3,121.3415293 ,2,129.2930051,0\H,3,1.084461524,2,133.6307763,1,-176.0552133,0\C,2,1. 491907828,3,135.2372137,4,173.3851033,0\N,10,1.463769042,2,110.8115724 ,3,-6.05470797,0\H,11,1.018859832,10,109.4826506,2,-70.1390716,0\H,11, 1.017841885,10,109.8897948,2,173.226193,0\H,10,1.099752683,2,109.21995 22,3,112.8390152,0\H,10,1.107396014,2,107.9318974,3,-132.7813116,0\H,1 ,1.089743464,2,123.3225958,3,-130.7059954,0\\Version=ES64L-G16RevB.01\ State=1-A\HF=-437.9571874\RMSD=4.516e-09\Dipole=-0.8575216,1.0237197,0 .9363459\Quadrupole=2.2529598,-2.176782,-0.0761778,2.0695678,-1.259956 1,-7.4543107\PG=C01 [X(C6H7N1O2)]\\@ WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 1 minutes 38.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 38.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 20:56:53 2019.