Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88984/Gau-8958.inp" -scrdir="/home/scan-user-1/run/88984/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8959. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 3-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6627196.cx1b/rwf ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; --------------------- [N(CH3)3(CH2CN)]+ MOs --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.58478 -0.89413 -1.23218 H 0.36424 -1.4295 -1.22506 H -1.41552 -1.5989 -1.2065 H -0.65636 -0.2628 -2.11839 C 0.46876 1.00139 -0.00433 H 0.35655 1.62254 -0.89732 H 0.35314 1.63372 0.88033 C -1.97463 0.73985 -0.00635 H -2.79172 0.01885 -0.00364 H -2.02783 1.3657 0.88498 H -2.02494 1.35567 -0.9048 C -0.58829 -0.87958 1.24262 H 0.36068 -1.41509 1.24439 H -0.66223 -0.2379 2.12117 H -1.41902 -1.58456 1.22296 N -0.66709 -0.0185 0.00001 C 1.77691 0.35327 0.00142 N 2.8064 -0.18043 -0.00075 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584777 -0.894130 -1.232181 2 1 0 0.364236 -1.429498 -1.225064 3 1 0 -1.415519 -1.598899 -1.206495 4 1 0 -0.656364 -0.262804 -2.118392 5 6 0 0.468764 1.001387 -0.004331 6 1 0 0.356549 1.622537 -0.897323 7 1 0 0.353143 1.633716 0.880329 8 6 0 -1.974628 0.739854 -0.006351 9 1 0 -2.791721 0.018848 -0.003644 10 1 0 -2.027830 1.365697 0.884980 11 1 0 -2.024942 1.355669 -0.904804 12 6 0 -0.588293 -0.879581 1.242625 13 1 0 0.360677 -1.415087 1.244389 14 1 0 -0.662228 -0.237898 2.121174 15 1 0 -1.419020 -1.584559 1.222958 16 7 0 -0.667095 -0.018498 0.000010 17 6 0 1.776914 0.353266 0.001416 18 7 0 2.806399 -0.180431 -0.000749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089631 0.000000 3 H 1.089721 1.787895 0.000000 4 H 1.090444 1.789088 1.786903 0.000000 5 C 2.492097 2.722190 3.428879 2.708015 0.000000 6 H 2.707736 3.069591 3.689642 2.464043 1.093551 7 H 3.425259 3.716999 4.234714 3.688932 1.093541 8 C 2.470678 3.414914 2.687511 2.684001 2.457350 9 H 2.685783 3.680983 2.440879 3.018483 3.405312 10 H 3.416371 4.241153 3.679405 3.681464 2.675178 11 H 2.691253 3.683462 3.031812 2.442387 2.674871 12 C 2.474851 2.701705 2.683265 3.417818 2.492049 13 H 2.701606 2.469497 3.032406 3.697354 2.722192 14 H 3.417839 3.697410 3.673302 4.239643 2.707904 15 H 2.683349 3.032632 2.429498 3.673323 3.428861 16 N 1.513870 2.134331 2.124491 2.132470 1.526552 17 C 2.941996 2.584213 3.932127 3.285418 1.459915 18 N 3.677753 3.003877 4.614159 4.059794 2.619398 6 7 8 9 10 6 H 0.000000 7 H 1.777691 0.000000 8 C 2.647138 2.646452 0.000000 9 H 3.644459 3.644088 1.089725 0.000000 10 H 2.987948 2.396015 1.090403 1.785269 0.000000 11 H 2.396408 2.986520 1.090402 1.785254 1.789815 12 C 3.425302 2.708176 2.470715 2.686159 2.690993 13 H 3.716733 3.070471 3.414933 3.681218 3.683327 14 H 3.689234 2.464470 2.684167 3.019190 2.442245 15 H 4.234820 3.689885 2.687526 2.441264 3.031318 16 N 2.132146 2.132055 1.511549 2.124958 2.133253 17 C 2.106233 2.106933 3.771416 4.580861 4.035069 18 N 3.171168 3.175830 4.868796 5.601667 5.152164 11 12 13 14 15 11 H 0.000000 12 C 3.416394 0.000000 13 H 4.241143 1.089639 0.000000 14 H 3.681438 1.090445 1.789094 0.000000 15 H 3.679599 1.089720 1.787876 1.786903 0.000000 16 N 2.133254 1.513857 2.134304 2.132486 2.124510 17 C 4.034868 2.941890 2.584140 3.285158 3.932089 18 N 5.149639 3.682217 3.009369 4.066600 4.617706 16 17 18 16 N 0.000000 17 C 2.472122 0.000000 18 N 3.477267 1.159602 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 -0.584777 -0.894130 -1.232181 2 1 0 0.364236 -1.429498 -1.225064 3 1 0 -1.415519 -1.598899 -1.206495 4 1 0 -0.656364 -0.262804 -2.118392 5 6 0 0.468764 1.001387 -0.004331 6 1 0 0.356549 1.622537 -0.897323 7 1 0 0.353143 1.633716 0.880329 8 6 0 -1.974628 0.739854 -0.006351 9 1 0 -2.791721 0.018848 -0.003644 10 1 0 -2.027830 1.365697 0.884980 11 1 0 -2.024942 1.355669 -0.904804 12 6 0 -0.588293 -0.879581 1.242625 13 1 0 0.360677 -1.415087 1.244389 14 1 0 -0.662228 -0.237898 2.121174 15 1 0 -1.419020 -1.584559 1.222958 16 7 0 -0.667095 -0.018498 0.000010 17 6 0 1.776914 0.353265 0.001416 18 7 0 2.806399 -0.180431 -0.000749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4770976 1.7558947 1.7392241 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8949424224 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85138047. 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) = -306.393769058 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.66834 -14.51515 -10.47141 -10.42987 -10.42458 Alpha occ. eigenvalues -- -10.42454 -10.40306 -1.21469 -1.07875 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93740 -0.83533 -0.74398 -0.72368 Alpha occ. eigenvalues -- -0.71780 -0.66919 -0.65227 -0.61722 -0.60853 Alpha occ. eigenvalues -- -0.60034 -0.59334 -0.59179 -0.59115 -0.52552 Alpha occ. eigenvalues -- -0.50893 -0.50047 Alpha virt. eigenvalues -- -0.18186 -0.14117 -0.12375 -0.08297 -0.07806 Alpha virt. eigenvalues -- -0.07101 -0.06122 -0.04154 -0.03690 -0.03557 Alpha virt. eigenvalues -- -0.02107 -0.02013 -0.01685 0.00427 0.01280 Alpha virt. eigenvalues -- 0.02376 0.03356 0.03897 0.17190 0.27890 Alpha virt. eigenvalues -- 0.27962 0.28839 0.29385 0.34988 0.36055 Alpha virt. eigenvalues -- 0.39382 0.41904 0.44270 0.47135 0.49020 Alpha virt. eigenvalues -- 0.51990 0.52647 0.54759 0.57835 0.58836 Alpha virt. eigenvalues -- 0.60943 0.61921 0.63661 0.64218 0.66887 Alpha virt. eigenvalues -- 0.68202 0.68244 0.69544 0.71481 0.72658 Alpha virt. eigenvalues -- 0.73272 0.74520 0.77618 0.77828 0.80159 Alpha virt. eigenvalues -- 0.81831 0.82407 0.99779 1.02748 1.09781 Alpha virt. eigenvalues -- 1.24658 1.25265 1.26095 1.26315 1.29063 Alpha virt. eigenvalues -- 1.30731 1.34494 1.37101 1.45207 1.52372 Alpha virt. eigenvalues -- 1.55014 1.59995 1.60936 1.61372 1.63375 Alpha virt. eigenvalues -- 1.65736 1.66708 1.68683 1.68956 1.76407 Alpha virt. eigenvalues -- 1.77195 1.81553 1.81999 1.82646 1.83822 Alpha virt. eigenvalues -- 1.86024 1.86802 1.89064 1.89077 1.90529 Alpha virt. eigenvalues -- 1.90856 1.92022 1.94655 1.97197 2.07528 Alpha virt. eigenvalues -- 2.10265 2.11239 2.16831 2.20413 2.21355 Alpha virt. eigenvalues -- 2.31457 2.38768 2.40799 2.43299 2.43651 Alpha virt. eigenvalues -- 2.45536 2.46551 2.47909 2.49443 2.53360 Alpha virt. eigenvalues -- 2.61619 2.65559 2.67033 2.67460 2.71164 Alpha virt. eigenvalues -- 2.71225 2.73176 2.76827 2.80016 2.94407 Alpha virt. eigenvalues -- 2.99817 3.03127 3.03360 3.15009 3.19418 Alpha virt. eigenvalues -- 3.20229 3.21969 3.22346 3.23276 3.29889 Alpha virt. eigenvalues -- 3.31092 3.90475 3.97329 4.09747 4.30695 Alpha virt. eigenvalues -- 4.32292 4.33542 4.54463 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66834 -14.51515 -10.47141 -10.42987 -10.42458 1 1 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.11683 2 2S -0.00002 -0.00002 -0.00046 -0.00045 -0.00626 3 2PX -0.00002 0.00000 -0.00008 0.00012 0.00001 4 2PY 0.00015 0.00000 -0.00014 -0.00009 0.00001 5 2PZ 0.00021 0.00000 0.00000 -0.00001 -0.00020 6 3S -0.00024 0.00011 0.00171 0.00150 0.00335 7 3PX 0.00001 0.00004 0.00091 -0.00125 0.00007 8 3PY -0.00003 0.00003 0.00119 0.00095 -0.00064 9 3PZ -0.00008 0.00002 0.00019 0.00014 0.00133 10 4XX 0.00001 -0.00001 -0.00014 -0.00009 0.00090 11 4YY 0.00010 -0.00001 -0.00007 -0.00006 0.00089 12 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 0.00107 13 4XY -0.00001 0.00000 0.00009 -0.00008 0.00001 14 4XZ -0.00001 0.00000 0.00004 -0.00006 0.00000 15 4YZ 0.00015 0.00000 0.00006 0.00005 -0.00001 16 2 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00013 17 2S -0.00001 -0.00004 -0.00035 0.00077 -0.00080 18 3PX 0.00002 0.00001 -0.00007 -0.00003 0.00000 19 3PY -0.00003 0.00000 -0.00009 0.00001 0.00004 20 3PZ -0.00004 0.00000 -0.00001 -0.00001 -0.00008 21 3 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00014 22 2S -0.00003 0.00001 0.00063 -0.00039 -0.00075 23 3PX -0.00001 0.00000 0.00003 0.00007 -0.00001 24 3PY -0.00004 0.00000 0.00001 -0.00006 0.00005 25 3PZ -0.00004 0.00000 0.00000 0.00000 -0.00008 26 4 H 1S -0.00002 -0.00001 -0.00020 -0.00016 0.00006 27 2S -0.00005 -0.00001 -0.00043 -0.00049 0.00029 28 3PX 0.00000 0.00000 -0.00006 0.00008 0.00001 29 3PY -0.00002 0.00000 -0.00006 -0.00004 -0.00003 30 3PZ -0.00005 0.00000 -0.00002 -0.00002 0.00002 31 5 C 1S -0.00002 0.00004 0.99318 0.00003 0.00002 32 2S -0.00010 -0.00007 0.05044 -0.00012 -0.00037 33 2PX -0.00019 0.00022 -0.00009 0.00013 -0.00001 34 2PY -0.00016 -0.00012 -0.00079 -0.00004 0.00007 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00016 36 3S 0.00041 -0.00145 -0.02389 -0.00166 0.00156 37 3PX 0.00013 -0.00027 -0.00240 -0.00319 0.00012 38 3PY -0.00017 0.00017 0.00322 0.00120 -0.00078 39 3PZ 0.00000 0.00000 -0.00003 -0.00002 0.00152 40 4XX 0.00016 0.00045 -0.00874 0.00002 -0.00011 41 4YY 0.00012 0.00016 -0.00864 -0.00008 -0.00007 42 4ZZ -0.00001 0.00006 -0.00849 -0.00006 -0.00010 43 4XY 0.00015 -0.00022 -0.00008 0.00006 0.00004 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 46 6 H 1S -0.00003 0.00004 0.00017 -0.00008 0.00011 47 2S -0.00003 0.00008 0.00255 -0.00040 0.00069 48 3PX 0.00003 0.00000 0.00001 0.00012 0.00001 49 3PY 0.00005 0.00000 -0.00001 -0.00003 -0.00003 50 3PZ -0.00001 0.00000 -0.00019 -0.00003 0.00002 51 7 H 1S -0.00003 0.00004 0.00017 -0.00008 -0.00019 52 2S -0.00003 0.00008 0.00255 -0.00040 -0.00062 53 3PX 0.00003 0.00000 0.00001 0.00012 -0.00001 54 3PY 0.00005 0.00000 -0.00001 -0.00003 0.00008 55 3PZ 0.00001 0.00000 0.00019 0.00003 -0.00005 56 8 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00072 57 2S -0.00004 -0.00001 -0.00014 0.04999 -0.00032 58 2PX 0.00024 0.00000 -0.00007 0.00083 -0.00001 59 2PY -0.00014 0.00000 -0.00002 -0.00041 0.00007 60 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 61 3S -0.00008 -0.00002 0.00035 -0.01613 0.00138 62 3PX 0.00001 0.00000 0.00008 -0.00153 0.00022 63 3PY 0.00004 0.00001 0.00051 0.00048 -0.00073 64 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00126 65 4XX 0.00022 0.00000 0.00001 -0.00892 -0.00011 66 4YY 0.00007 0.00000 -0.00002 -0.00881 -0.00007 67 4ZZ 0.00001 0.00000 -0.00006 -0.00877 -0.00009 68 4XY -0.00013 0.00000 0.00008 0.00009 -0.00006 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00007 70 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 71 9 H 1S -0.00002 0.00000 0.00003 -0.00006 -0.00013 72 2S -0.00003 0.00001 0.00016 0.00227 -0.00037 73 3PX -0.00006 0.00000 0.00001 -0.00008 -0.00002 74 3PY 0.00002 0.00000 -0.00003 -0.00017 0.00003 75 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 76 10 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00016 77 2S -0.00004 0.00000 -0.00039 0.00250 -0.00051 78 3PX -0.00004 0.00000 -0.00003 0.00007 -0.00001 79 3PY 0.00003 0.00000 -0.00002 0.00008 0.00006 80 3PZ 0.00001 0.00000 0.00002 0.00016 -0.00005 81 11 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00007 82 2S -0.00004 0.00000 -0.00039 0.00250 0.00061 83 3PX -0.00004 0.00000 -0.00003 0.00007 -0.00001 84 3PY 0.00003 0.00000 -0.00002 0.00008 -0.00002 85 3PZ -0.00001 0.00000 -0.00002 -0.00016 0.00001 86 12 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.98611 87 2S -0.00002 -0.00002 -0.00046 -0.00045 0.04958 88 2PX -0.00002 0.00000 -0.00008 0.00012 -0.00008 89 2PY 0.00015 0.00000 -0.00014 -0.00009 0.00054 90 2PZ -0.00021 0.00000 0.00000 0.00001 -0.00076 91 3S -0.00024 0.00010 0.00171 0.00149 -0.01575 92 3PX 0.00001 0.00004 0.00091 -0.00125 0.00006 93 3PY -0.00003 0.00003 0.00119 0.00095 -0.00063 94 3PZ 0.00008 -0.00002 -0.00020 -0.00015 0.00116 95 4XX 0.00001 -0.00001 -0.00014 -0.00009 -0.00874 96 4YY 0.00010 -0.00001 -0.00008 -0.00006 -0.00879 97 4ZZ 0.00019 -0.00001 -0.00011 -0.00011 -0.00886 98 4XY -0.00001 0.00000 0.00009 -0.00008 0.00001 99 4XZ 0.00001 0.00000 -0.00004 0.00006 -0.00001 100 4YZ -0.00014 0.00000 -0.00006 -0.00005 0.00008 101 13 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00005 102 2S -0.00001 -0.00004 -0.00035 0.00077 0.00254 103 3PX 0.00002 0.00001 -0.00007 -0.00003 0.00014 104 3PY -0.00003 0.00000 -0.00009 0.00001 -0.00005 105 3PZ 0.00004 0.00000 0.00001 0.00001 -0.00007 106 14 H 1S -0.00002 -0.00001 -0.00020 -0.00016 -0.00007 107 2S -0.00005 -0.00001 -0.00043 -0.00049 0.00238 108 3PX 0.00000 0.00000 -0.00006 0.00008 -0.00002 109 3PY -0.00002 0.00000 -0.00006 -0.00004 0.00015 110 3PZ 0.00005 0.00000 0.00002 0.00002 0.00010 111 15 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00004 112 2S -0.00003 0.00001 0.00063 -0.00039 0.00251 113 3PX -0.00001 0.00000 0.00003 0.00007 -0.00014 114 3PY -0.00004 0.00000 0.00001 -0.00006 -0.00009 115 3PZ 0.00004 0.00000 0.00000 0.00000 -0.00007 116 16 N 1S 0.99273 0.00000 -0.00008 -0.00003 -0.00003 117 2S 0.03465 0.00002 0.00001 0.00025 0.00022 118 2PX 0.00003 0.00002 0.00007 -0.00001 0.00001 119 2PY 0.00007 0.00001 -0.00002 0.00002 -0.00001 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 121 3S 0.00345 0.00001 0.00236 0.00069 0.00052 122 3PX -0.00004 -0.00001 0.00077 -0.00049 0.00002 123 3PY -0.00018 0.00008 0.00124 0.00028 -0.00029 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 125 4XX -0.00834 0.00001 -0.00019 -0.00030 0.00002 126 4YY -0.00834 0.00001 -0.00025 -0.00010 -0.00010 127 4ZZ -0.00833 0.00002 -0.00009 0.00003 -0.00025 128 4XY 0.00000 0.00001 -0.00020 0.00022 0.00001 129 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00028 131 17 C 1S 0.00001 0.00004 0.00223 -0.00010 -0.00009 132 2S 0.00008 0.00017 -0.00025 -0.00022 -0.00004 133 2PX 0.00000 -0.00068 0.00014 -0.00001 0.00009 134 2PY 0.00001 0.00036 -0.00016 -0.00007 0.00002 135 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 136 3S -0.00029 -0.00193 0.00610 0.00155 -0.00025 137 3PX 0.00041 -0.00211 -0.00683 -0.00308 0.00030 138 3PY -0.00007 0.00107 0.00312 0.00192 -0.00026 139 3PZ 0.00000 0.00000 -0.00002 -0.00001 -0.00020 140 4XX -0.00007 -0.00138 -0.00061 0.00000 -0.00006 141 4YY 0.00000 -0.00034 -0.00034 -0.00006 -0.00001 142 4ZZ 0.00001 0.00005 -0.00016 -0.00007 -0.00006 143 4XY -0.00001 0.00085 0.00029 -0.00004 -0.00001 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 145 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00006 146 18 N 1S 0.00000 0.99280 -0.00004 -0.00005 0.00002 147 2S 0.00001 0.03453 -0.00008 -0.00018 0.00004 148 2PX 0.00000 -0.00213 -0.00018 0.00000 -0.00002 149 2PY 0.00001 0.00109 0.00009 0.00000 -0.00002 150 2PZ 0.00000 0.00001 0.00000 0.00000 0.00001 151 3S -0.00021 0.00644 0.00411 0.00268 -0.00039 152 3PX 0.00000 -0.00097 -0.00071 -0.00066 0.00015 153 3PY -0.00006 0.00051 0.00048 0.00024 0.00005 154 3PZ 0.00000 0.00000 0.00001 0.00001 0.00000 155 4XX 0.00002 -0.00724 -0.00004 -0.00008 0.00002 156 4YY 0.00000 -0.00805 -0.00008 -0.00010 0.00005 157 4ZZ 0.00000 -0.00834 -0.00012 -0.00008 0.00004 158 4XY -0.00001 -0.00067 -0.00006 0.00002 -0.00002 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.42454 -10.40306 -1.21469 -1.07875 -0.97239 1 1 C 1S 0.98609 0.00007 -0.05638 0.00876 0.04330 2 2S 0.04949 -0.00005 0.10613 -0.01548 -0.08444 3 2PX -0.00008 -0.00012 -0.00350 0.00694 0.02726 4 2PY 0.00057 -0.00004 0.04184 -0.00470 0.00239 5 2PZ 0.00072 -0.00003 0.05791 -0.00846 -0.02460 6 3S -0.01539 0.00003 0.03184 -0.01338 -0.06452 7 3PX 0.00009 0.00043 -0.00035 -0.00374 0.00346 8 3PY -0.00081 0.00034 -0.00351 0.00062 -0.00194 9 3PZ -0.00086 -0.00007 -0.00367 0.00085 -0.00310 10 4XX -0.00878 -0.00005 -0.00649 0.00127 0.00290 11 4YY -0.00883 -0.00006 -0.00025 0.00053 0.00329 12 4ZZ -0.00885 -0.00006 0.00581 -0.00046 -0.00113 13 4XY 0.00001 -0.00005 -0.00061 0.00068 0.00156 14 4XZ 0.00001 -0.00001 -0.00099 0.00074 0.00278 15 4YZ -0.00009 0.00002 0.01028 -0.00123 -0.00161 16 2 H 1S -0.00008 -0.00009 0.02242 -0.00041 -0.01845 17 2S 0.00242 0.00017 0.00234 0.00738 -0.00485 18 3PX 0.00014 0.00001 -0.00265 0.00058 0.00254 19 3PY -0.00004 0.00004 0.00200 0.00020 -0.00080 20 3PZ 0.00005 0.00003 0.00065 0.00007 -0.00032 21 3 H 1S -0.00008 0.00008 0.02219 -0.00571 -0.03672 22 2S 0.00241 0.00029 0.00282 -0.00234 -0.01106 23 3PX -0.00015 0.00003 0.00226 -0.00043 -0.00225 24 3PY -0.00008 0.00003 0.00246 -0.00060 -0.00217 25 3PZ 0.00005 0.00000 0.00062 -0.00009 -0.00026 26 4 H 1S -0.00005 0.00000 0.02246 -0.00347 -0.01963 27 2S 0.00252 -0.00024 0.00374 0.00089 -0.00213 28 3PX -0.00002 -0.00005 0.00020 0.00030 0.00051 29 3PY 0.00015 -0.00003 -0.00125 0.00025 0.00156 30 3PZ -0.00010 -0.00002 0.00321 -0.00046 -0.00203 31 5 C 1S 0.00002 -0.00263 -0.06593 -0.03526 -0.16942 32 2S -0.00047 -0.00059 0.12696 0.07265 0.33711 33 2PX -0.00001 -0.00051 -0.04929 0.04204 0.03297 34 2PY 0.00009 0.00018 -0.05326 -0.01245 -0.01962 35 2PZ 0.00012 0.00000 0.00024 0.00006 0.00018 36 3S 0.00199 0.01176 0.03942 -0.05289 0.32439 37 3PX 0.00016 0.00516 0.00151 -0.04264 0.01726 38 3PY -0.00102 -0.00250 0.00462 0.01776 -0.01126 39 3PZ -0.00118 0.00004 -0.00005 -0.00061 0.00021 40 4XX -0.00014 -0.00076 0.00390 0.00298 -0.00512 41 4YY -0.00008 -0.00041 0.00193 -0.00101 -0.00793 42 4ZZ -0.00013 -0.00025 -0.00729 -0.00260 -0.00990 43 4XY 0.00005 0.00030 0.00994 -0.00500 -0.00129 44 4XZ 0.00004 0.00000 -0.00004 0.00001 0.00002 45 4YZ 0.00005 0.00000 -0.00005 -0.00001 -0.00002 46 6 H 1S -0.00017 -0.00026 0.02708 0.01856 0.10425 47 2S -0.00047 0.00019 0.00298 -0.00065 0.01891 48 3PX -0.00001 0.00000 -0.00023 0.00060 0.00183 49 3PY 0.00007 -0.00005 -0.00266 -0.00096 -0.00618 50 3PZ 0.00006 0.00006 0.00289 0.00150 0.00865 51 7 H 1S 0.00006 -0.00027 0.02708 0.01857 0.10423 52 2S 0.00056 0.00018 0.00299 -0.00042 0.01885 53 3PX 0.00000 0.00000 -0.00022 0.00060 0.00186 54 3PY -0.00001 -0.00005 -0.00269 -0.00099 -0.00628 55 3PZ -0.00003 -0.00006 -0.00286 -0.00148 -0.00856 56 8 C 1S 0.00090 0.00000 -0.05782 0.01499 0.05117 57 2S -0.00040 -0.00027 0.10885 -0.02614 -0.10068 58 2PX -0.00002 0.00003 0.06322 -0.01013 -0.00404 59 2PY 0.00008 -0.00008 -0.03578 0.00946 0.03740 60 2PZ 0.00009 0.00000 0.00030 -0.00008 -0.00022 61 3S 0.00175 0.00164 0.03303 -0.02546 -0.07540 62 3PX 0.00029 0.00102 -0.00391 -0.00814 0.00189 63 3PY -0.00095 0.00021 0.00206 -0.00150 0.00339 64 3PZ -0.00098 0.00000 -0.00002 -0.00004 0.00000 65 4XX -0.00014 0.00003 0.00757 -0.00079 0.00266 66 4YY -0.00009 -0.00009 -0.00204 0.00076 -0.00042 67 4ZZ -0.00012 -0.00008 -0.00686 0.00181 0.00365 68 4XY -0.00007 -0.00003 -0.00945 0.00184 0.00389 69 4XZ -0.00006 0.00000 0.00008 -0.00002 -0.00002 70 4YZ 0.00007 0.00000 -0.00005 0.00001 0.00003 71 9 H 1S -0.00016 -0.00001 0.02278 -0.00785 -0.04153 72 2S -0.00046 0.00027 0.00343 -0.00434 -0.01074 73 3PX -0.00002 0.00000 0.00309 -0.00075 -0.00299 74 3PY 0.00004 0.00003 0.00166 -0.00063 -0.00201 75 3PZ 0.00007 0.00000 0.00000 0.00000 0.00001 76 10 H 1S 0.00003 -0.00012 0.02302 -0.00575 -0.02433 77 2S 0.00051 -0.00017 0.00351 -0.00015 -0.00283 78 3PX -0.00001 -0.00003 0.00091 0.00002 0.00009 79 3PY 0.00000 -0.00001 -0.00221 0.00066 0.00223 80 3PZ -0.00002 0.00000 -0.00258 0.00064 0.00212 81 11 H 1S -0.00015 -0.00012 0.02302 -0.00574 -0.02433 82 2S -0.00038 -0.00016 0.00350 -0.00020 -0.00281 83 3PX -0.00001 -0.00003 0.00090 0.00002 0.00010 84 3PY 0.00006 -0.00001 -0.00219 0.00065 0.00220 85 3PZ 0.00006 0.00000 0.00261 -0.00065 -0.00214 86 12 C 1S 0.11668 0.00007 -0.05638 0.00879 0.04327 87 2S 0.00547 -0.00005 0.10615 -0.01549 -0.08440 88 2PX -0.00001 -0.00012 -0.00333 0.00692 0.02719 89 2PY 0.00014 -0.00004 0.04116 -0.00462 0.00270 90 2PZ 0.00003 0.00003 -0.05841 0.00855 0.02464 91 3S -0.00034 0.00005 0.03184 -0.01372 -0.06439 92 3PX 0.00009 0.00043 -0.00035 -0.00379 0.00347 93 3PY -0.00083 0.00034 -0.00347 0.00050 -0.00187 94 3PZ -0.00109 0.00006 0.00371 -0.00078 0.00311 95 4XX -0.00118 -0.00005 -0.00650 0.00128 0.00291 96 4YY -0.00120 -0.00006 -0.00046 0.00055 0.00332 97 4ZZ -0.00103 -0.00006 0.00602 -0.00048 -0.00118 98 4XY 0.00001 -0.00006 -0.00057 0.00067 0.00152 99 4XZ 0.00000 0.00001 0.00096 -0.00074 -0.00279 100 4YZ 0.00003 -0.00003 -0.01020 0.00123 0.00155 101 13 H 1S -0.00014 -0.00010 0.02243 -0.00043 -0.01843 102 2S -0.00021 0.00017 0.00234 0.00738 -0.00485 103 3PX 0.00003 0.00001 -0.00264 0.00057 0.00253 104 3PY 0.00003 0.00004 0.00199 0.00020 -0.00080 105 3PZ 0.00007 -0.00003 -0.00068 -0.00007 0.00033 106 14 H 1S 0.00005 0.00000 0.02247 -0.00347 -0.01961 107 2S 0.00087 -0.00025 0.00374 0.00094 -0.00214 108 3PX 0.00000 -0.00005 0.00021 0.00031 0.00051 109 3PY 0.00000 -0.00003 -0.00129 0.00025 0.00158 110 3PZ 0.00000 0.00002 -0.00319 0.00046 0.00202 111 15 H 1S -0.00015 0.00008 0.02219 -0.00571 -0.03671 112 2S -0.00017 0.00029 0.00282 -0.00236 -0.01105 113 3PX -0.00004 0.00003 0.00226 -0.00043 -0.00225 114 3PY 0.00003 0.00003 0.00246 -0.00060 -0.00217 115 3PZ 0.00006 0.00000 -0.00064 0.00010 0.00028 116 16 N 1S -0.00003 0.00000 -0.18286 0.02048 0.01989 117 2S 0.00028 0.00000 0.37539 -0.04307 -0.04417 118 2PX 0.00001 -0.00014 0.00344 0.02901 0.15202 119 2PY -0.00002 0.00006 0.00559 0.01061 0.11820 120 2PZ -0.00003 0.00000 -0.00002 -0.00007 -0.00044 121 3S 0.00065 -0.00115 0.43052 -0.05055 -0.06143 122 3PX 0.00003 0.00049 0.00314 0.00936 0.07506 123 3PY -0.00037 -0.00069 0.00457 0.00736 0.05462 124 3PZ -0.00030 -0.00001 -0.00001 0.00018 -0.00025 125 4XX 0.00003 0.00003 -0.00456 0.00205 0.00547 126 4YY -0.00014 0.00002 -0.00475 0.00102 0.00255 127 4ZZ -0.00031 -0.00008 -0.00546 0.00006 -0.00523 128 4XY 0.00002 0.00003 0.00064 0.00200 0.01114 129 4XZ 0.00002 0.00000 0.00000 0.00000 -0.00005 130 4YZ -0.00022 0.00000 0.00000 0.00000 -0.00004 131 17 C 1S -0.00012 0.99262 -0.02057 -0.15988 -0.02752 132 2S -0.00004 0.05019 0.03888 0.29496 0.06093 133 2PX 0.00012 -0.00050 -0.02088 0.16027 -0.18664 134 2PY 0.00002 0.00009 0.00229 -0.08532 0.09451 135 2PZ 0.00003 0.00000 -0.00008 -0.00052 -0.00031 136 3S -0.00032 -0.00685 0.01471 0.09909 0.03920 137 3PX 0.00039 0.01290 -0.01326 -0.15735 0.02282 138 3PY -0.00033 -0.00605 0.00248 0.07621 -0.01070 139 3PZ 0.00016 0.00002 0.00001 -0.00006 0.00000 140 4XX -0.00008 -0.00862 0.00496 0.00635 0.00810 141 4YY -0.00002 -0.00980 -0.00131 -0.01265 0.00084 142 4ZZ -0.00008 -0.01018 -0.00225 -0.02066 -0.00110 143 4XY -0.00002 -0.00091 -0.00294 -0.01604 -0.00538 144 4XZ -0.00003 0.00000 0.00002 -0.00003 0.00010 145 4YZ 0.00005 0.00000 0.00000 0.00001 -0.00005 146 18 N 1S 0.00002 -0.00044 -0.00692 -0.17618 0.06185 147 2S 0.00005 0.00052 0.01249 0.34804 -0.12685 148 2PX -0.00003 0.00027 -0.00755 -0.17679 0.05310 149 2PY -0.00002 -0.00012 0.00265 0.08955 -0.02705 150 2PZ -0.00001 0.00000 0.00000 0.00031 -0.00022 151 3S -0.00051 -0.01228 0.02064 0.45345 -0.14769 152 3PX 0.00019 0.00369 -0.00482 -0.08822 0.01947 153 3PY 0.00007 -0.00217 0.00286 0.04522 -0.00963 154 3PZ 0.00000 -0.00003 0.00001 0.00029 -0.00010 155 4XX 0.00002 0.00033 -0.00025 0.00373 -0.00081 156 4YY 0.00007 0.00029 -0.00074 -0.01276 0.00445 157 4ZZ 0.00006 0.00034 -0.00079 -0.01910 0.00649 158 4XY -0.00002 0.00005 -0.00006 -0.01316 0.00422 159 4XZ -0.00001 0.00000 0.00000 -0.00006 0.00005 160 4YZ -0.00001 0.00000 0.00000 0.00003 -0.00003 11 12 13 14 15 O O O O O Eigenvalues -- -0.94005 -0.93740 -0.83533 -0.74398 -0.72368 1 1 C 1S 0.08041 -0.13705 0.07684 0.04016 0.00246 2 2S -0.15750 0.26848 -0.15287 -0.08051 -0.00583 3 2PX -0.02360 -0.00397 0.01275 -0.03673 0.15290 4 2PY 0.01137 0.03659 0.06751 0.00826 0.00897 5 2PZ -0.03189 0.00697 0.07178 0.15137 0.00280 6 3S -0.13424 0.22978 -0.17525 -0.12155 -0.00519 7 3PX -0.00403 0.00037 0.00280 -0.01031 0.05734 8 3PY 0.00109 0.00625 0.00901 -0.00768 0.00319 9 3PZ -0.00419 0.00185 0.00720 0.03450 -0.00006 10 4XX 0.00470 -0.00809 -0.00166 0.00024 0.00111 11 4YY 0.00616 -0.00379 0.00570 -0.00274 -0.00073 12 4ZZ -0.00014 -0.00659 0.00933 0.00952 -0.00048 13 4XY -0.00152 -0.00039 -0.00024 -0.00020 -0.00112 14 4XZ -0.00200 -0.00031 0.00056 -0.00347 0.00809 15 4YZ -0.00126 0.00367 0.00958 0.00908 0.00072 16 2 H 1S -0.06371 0.08186 -0.07062 -0.05018 0.06761 17 2S -0.01575 0.01521 -0.02308 -0.02279 0.03847 18 3PX 0.00491 -0.00729 0.00505 0.00323 -0.00067 19 3PY -0.00267 0.00458 -0.00199 -0.00169 0.00257 20 3PZ -0.00051 -0.00033 0.00066 0.00229 0.00108 21 3 H 1S -0.04919 0.08254 -0.08488 -0.02152 -0.06638 22 2S -0.01076 0.01770 -0.03339 -0.00370 -0.03887 23 3PX -0.00435 0.00625 -0.00461 -0.00233 -0.00062 24 3PY -0.00275 0.00594 -0.00359 -0.00094 -0.00276 25 3PZ -0.00039 -0.00048 0.00063 0.00259 -0.00066 26 4 H 1S -0.03921 0.09760 -0.07032 -0.09555 -0.00598 27 2S -0.00500 0.02476 -0.02537 -0.05101 -0.00365 28 3PX -0.00084 0.00055 -0.00005 -0.00098 0.00210 29 3PY 0.00283 -0.00493 0.00391 0.00309 0.00030 30 3PZ -0.00374 0.00769 -0.00386 -0.00350 -0.00027 31 5 C 1S -0.01018 0.00003 0.04321 0.01082 0.03297 32 2S 0.02231 -0.00007 -0.08727 -0.02108 -0.06396 33 2PX -0.03549 0.00023 -0.16311 0.27904 -0.02477 34 2PY 0.03811 -0.00048 -0.07718 -0.09623 -0.25481 35 2PZ -0.00050 -0.05029 0.00023 0.00106 0.00170 36 3S -0.00377 0.00014 -0.13747 0.01227 -0.12570 37 3PX -0.01650 0.00012 -0.03712 0.10392 0.00980 38 3PY 0.01360 -0.00013 -0.00553 -0.04116 -0.07788 39 3PZ -0.00020 -0.00750 -0.00008 0.00055 0.00062 40 4XX 0.00346 -0.00003 0.00428 0.00630 0.00383 41 4YY -0.00487 0.00005 0.00740 0.00115 0.01168 42 4ZZ 0.00048 -0.00002 -0.00241 -0.00579 -0.00969 43 4XY 0.00031 0.00002 0.01566 -0.01412 0.00511 44 4XZ 0.00002 0.00353 -0.00009 0.00012 0.00000 45 4YZ 0.00005 0.00310 -0.00004 -0.00008 -0.00014 46 6 H 1S 0.01835 0.01705 -0.04881 -0.05672 -0.10461 47 2S 0.00627 0.00817 -0.01865 -0.03500 -0.05227 48 3PX -0.00058 0.00004 -0.00232 0.00426 -0.00109 49 3PY -0.00019 -0.00100 0.00131 0.00070 0.00048 50 3PZ 0.00123 0.00010 -0.00290 -0.00267 -0.00586 51 7 H 1S 0.01822 -0.01718 -0.04877 -0.05679 -0.10448 52 2S 0.00624 -0.00822 -0.01860 -0.03510 -0.05223 53 3PX -0.00058 -0.00004 -0.00233 0.00425 -0.00112 54 3PY -0.00020 0.00100 0.00135 0.00074 0.00055 55 3PZ -0.00123 0.00010 0.00288 0.00267 0.00584 56 8 C 1S -0.15535 0.00073 0.08278 -0.01457 -0.05020 57 2S 0.30536 -0.00144 -0.16470 0.02937 0.09938 58 2PX 0.03238 -0.00007 0.10812 -0.07647 -0.13963 59 2PY 0.00198 -0.00028 -0.03181 -0.10869 0.16091 60 2PZ -0.00017 -0.04513 0.00036 0.00055 -0.00107 61 3S 0.26045 -0.00122 -0.19184 0.04662 0.17073 62 3PX 0.00524 -0.00001 0.01314 -0.02809 -0.02801 63 3PY 0.00104 -0.00004 -0.00028 -0.04360 0.04268 64 3PZ -0.00003 -0.00628 0.00002 0.00023 -0.00026 65 4XX -0.00331 0.00003 0.01409 -0.00406 -0.01078 66 4YY -0.00888 0.00006 0.00139 0.00639 -0.00501 67 4ZZ -0.00866 0.00001 -0.00083 -0.00447 0.00704 68 4XY -0.00173 -0.00002 -0.00827 -0.00165 0.01136 69 4XZ 0.00000 -0.00437 0.00007 0.00002 -0.00009 70 4YZ 0.00001 0.00199 -0.00003 -0.00007 0.00010 71 9 H 1S 0.09288 -0.00043 -0.09316 0.07608 0.04189 72 2S 0.01918 -0.00009 -0.03645 0.03678 0.01125 73 3PX 0.00724 -0.00003 -0.00437 0.00324 0.00030 74 3PY 0.00646 -0.00004 -0.00484 0.00137 0.00523 75 3PZ -0.00003 -0.00107 0.00002 0.00000 -0.00003 76 10 H 1S 0.10345 -0.01581 -0.07648 -0.02056 0.09491 77 2S 0.02382 -0.00800 -0.02804 -0.01710 0.04559 78 3PX 0.00089 -0.00018 0.00091 -0.00195 -0.00159 79 3PY -0.00557 0.00086 0.00328 -0.00094 -0.00160 80 3PZ -0.00837 0.00010 0.00492 0.00045 -0.00550 81 11 H 1S 0.10359 0.01483 -0.07649 -0.02061 0.09486 82 2S 0.02389 0.00777 -0.02804 -0.01711 0.04555 83 3PX 0.00087 0.00018 0.00093 -0.00195 -0.00161 84 3PY -0.00548 -0.00081 0.00322 -0.00095 -0.00154 85 3PZ 0.00843 0.00003 -0.00495 -0.00045 0.00551 86 12 C 1S 0.08167 0.13633 0.07682 0.04019 0.00254 87 2S -0.15997 -0.26706 -0.15282 -0.08057 -0.00599 88 2PX -0.02366 0.00416 0.01294 -0.03626 0.15298 89 2PY 0.01142 -0.03659 0.06670 0.00656 0.00918 90 2PZ 0.03176 0.00710 -0.07256 -0.15164 -0.00261 91 3S -0.13640 -0.22858 -0.17525 -0.12155 -0.00538 92 3PX -0.00405 -0.00035 0.00280 -0.01018 0.05740 93 3PY 0.00106 -0.00625 0.00892 -0.00803 0.00329 94 3PZ 0.00419 0.00188 -0.00729 -0.03449 0.00015 95 4XX 0.00477 0.00805 -0.00166 0.00022 0.00114 96 4YY 0.00622 0.00381 0.00551 -0.00292 -0.00073 97 4ZZ -0.00009 0.00652 0.00952 0.00972 -0.00049 98 4XY -0.00149 0.00039 -0.00022 -0.00014 -0.00122 99 4XZ 0.00203 -0.00033 -0.00059 0.00344 -0.00807 100 4YZ 0.00120 0.00369 -0.00953 -0.00892 -0.00074 101 13 H 1S -0.06447 -0.08129 -0.07063 -0.05019 0.06753 102 2S -0.01590 -0.01508 -0.02310 -0.02279 0.03843 103 3PX 0.00498 0.00724 0.00505 0.00324 -0.00065 104 3PY -0.00271 -0.00456 -0.00199 -0.00172 0.00256 105 3PZ 0.00055 -0.00027 -0.00062 -0.00226 -0.00112 106 14 H 1S -0.04010 -0.09726 -0.07030 -0.09558 -0.00602 107 2S -0.00522 -0.02472 -0.02535 -0.05104 -0.00367 108 3PX -0.00085 -0.00056 -0.00006 -0.00099 0.00210 109 3PY 0.00292 0.00499 0.00395 0.00313 0.00031 110 3PZ 0.00378 0.00759 0.00381 0.00346 0.00028 111 15 H 1S -0.04995 -0.08210 -0.08487 -0.02158 -0.06656 112 2S -0.01093 -0.01761 -0.03340 -0.00372 -0.03895 113 3PX -0.00441 -0.00621 -0.00461 -0.00233 -0.00063 114 3PY -0.00280 -0.00592 -0.00359 -0.00097 -0.00276 115 3PZ 0.00041 -0.00043 -0.00060 -0.00259 0.00069 116 16 N 1S 0.00320 -0.00003 -0.09701 -0.02515 0.00691 117 2S -0.00693 0.00006 0.22262 0.05714 -0.01878 118 2PX -0.14558 0.00104 0.06991 -0.09541 0.30766 119 2PY 0.19112 -0.00229 0.07398 -0.25377 0.01376 120 2PZ -0.00245 -0.24205 -0.00028 0.00143 0.00055 121 3S -0.00879 0.00008 0.35062 0.10956 -0.01971 122 3PX -0.07333 0.00053 0.03875 -0.04838 0.21143 123 3PY 0.09710 -0.00118 0.04394 -0.16519 0.00707 124 3PZ -0.00121 -0.12339 -0.00014 0.00088 0.00036 125 4XX 0.01086 -0.00005 -0.00563 0.00633 0.00486 126 4YY -0.00019 0.00014 -0.00423 -0.00739 -0.00320 127 4ZZ -0.01004 -0.00009 -0.00718 -0.00473 -0.00167 128 4XY -0.00622 0.00000 0.00312 -0.00233 -0.00433 129 4XZ 0.00006 -0.00154 -0.00001 0.00003 0.00004 130 4YZ -0.00001 0.01326 -0.00002 0.00002 0.00001 131 17 C 1S 0.00176 0.00003 0.03852 -0.07551 -0.01204 132 2S -0.00552 -0.00004 -0.08037 0.16136 0.02340 133 2PX 0.02756 -0.00017 0.10599 -0.17483 -0.06650 134 2PY -0.00154 -0.00003 -0.07283 0.09375 -0.05673 135 2PZ -0.00008 -0.01067 0.00032 -0.00037 0.00042 136 3S -0.00616 0.00002 -0.06608 0.15181 0.04877 137 3PX -0.02028 0.00023 -0.00248 -0.01274 -0.02018 138 3PY 0.01276 -0.00015 -0.00406 0.00045 -0.03423 139 3PZ -0.00006 -0.00559 0.00004 -0.00005 0.00016 140 4XX 0.00014 -0.00001 -0.00016 -0.00017 0.00164 141 4YY -0.00017 0.00000 -0.00049 -0.00352 -0.00381 142 4ZZ -0.00040 0.00001 0.00205 -0.00535 -0.00157 143 4XY -0.00146 0.00002 0.00387 -0.00186 0.00539 144 4XZ 0.00001 0.00160 -0.00005 0.00004 -0.00002 145 4YZ 0.00000 0.00011 0.00004 -0.00003 0.00004 146 18 N 1S -0.00972 0.00008 -0.02768 0.04041 0.01058 147 2S 0.01850 -0.00015 0.05765 -0.08316 -0.02166 148 2PX -0.00610 0.00004 -0.01573 0.00318 -0.01593 149 2PY 0.00670 -0.00006 0.00395 0.00102 -0.03154 150 2PZ 0.00000 -0.00302 0.00016 -0.00020 0.00015 151 3S 0.04027 -0.00040 0.07502 -0.12735 -0.03876 152 3PX -0.00630 0.00007 -0.00590 0.00661 -0.00066 153 3PY 0.00556 -0.00006 0.00259 0.00149 -0.01075 154 3PZ 0.00004 -0.00023 0.00007 -0.00009 0.00004 155 4XX -0.00086 0.00001 -0.00069 0.00372 0.00407 156 4YY -0.00064 0.00001 -0.00263 0.00396 -0.00180 157 4ZZ -0.00110 0.00001 -0.00258 0.00364 0.00075 158 4XY -0.00076 0.00001 -0.00046 -0.00062 0.00232 159 4XZ 0.00000 0.00045 -0.00003 0.00003 -0.00002 160 4YZ 0.00000 -0.00009 0.00001 -0.00001 0.00000 16 17 18 19 20 O O O O O Eigenvalues -- -0.71780 -0.66919 -0.65227 -0.61722 -0.60853 1 1 C 1S -0.04581 0.00956 0.00381 -0.00064 0.00517 2 2S 0.09087 -0.01736 -0.00577 0.00011 -0.01269 3 2PX 0.00593 0.04595 -0.15333 -0.01255 -0.20204 4 2PY -0.17353 -0.09779 0.06524 -0.16902 -0.16535 5 2PZ -0.09009 0.18472 0.03898 0.06591 -0.06966 6 3S 0.15536 -0.04276 -0.02342 0.00603 -0.01410 7 3PX -0.00027 0.01832 -0.08356 -0.00245 -0.10360 8 3PY -0.05075 -0.05591 0.01806 -0.08504 -0.06423 9 3PZ -0.01415 0.07247 0.00791 0.04121 -0.01934 10 4XX 0.00664 0.00216 -0.00447 0.00666 0.00645 11 4YY -0.00729 -0.00487 0.00259 -0.00039 -0.00093 12 4ZZ -0.00730 0.00474 0.00292 -0.00668 -0.00488 13 4XY 0.00159 0.00126 0.00228 0.00027 0.01003 14 4XZ 0.00069 0.00134 -0.00212 -0.00241 -0.00117 15 4YZ -0.00994 0.00723 0.00380 0.00145 -0.00761 16 2 H 1S 0.08593 0.03711 -0.09910 0.05029 -0.06065 17 2S 0.03860 0.02221 -0.05591 0.03517 -0.03033 18 3PX -0.00530 -0.00152 0.00249 -0.00236 -0.00020 19 3PY 0.00056 -0.00056 -0.00259 -0.00125 -0.00435 20 3PZ -0.00120 0.00318 0.00035 0.00182 -0.00112 21 3 H 1S 0.09524 0.01029 0.03858 0.07137 0.15736 22 2S 0.04541 0.00692 0.01648 0.04373 0.11189 23 3PX 0.00506 0.00094 -0.00084 0.00357 0.00293 24 3PY 0.00197 -0.00125 0.00276 -0.00048 0.00361 25 3PZ -0.00128 0.00330 0.00068 0.00142 -0.00095 26 4 H 1S 0.02333 -0.12553 0.00363 -0.09289 -0.01224 27 2S 0.00065 -0.07146 0.00147 -0.05958 0.00396 28 3PX 0.00021 0.00032 -0.00312 -0.00057 -0.00355 29 3PY -0.00473 0.00239 0.00083 -0.00026 -0.00146 30 3PZ 0.00015 -0.00400 0.00077 -0.00346 -0.00157 31 5 C 1S -0.00002 -0.02965 -0.00001 0.01738 0.00004 32 2S 0.00003 0.05853 0.00001 -0.02912 -0.00008 33 2PX -0.00043 -0.14035 -0.00069 0.08254 0.00059 34 2PY 0.00168 0.22819 0.00219 -0.05040 -0.00117 35 2PZ 0.24595 -0.00179 0.31868 0.00051 -0.21303 36 3S 0.00014 0.09114 -0.00017 -0.10789 -0.00020 37 3PX -0.00016 -0.07080 -0.00043 -0.00136 0.00020 38 3PY 0.00069 0.09908 0.00117 0.01003 -0.00046 39 3PZ 0.10859 -0.00089 0.16277 -0.00007 -0.09451 40 4XX 0.00001 -0.01842 -0.00002 0.01283 0.00002 41 4YY 0.00003 0.00246 0.00012 -0.00386 -0.00018 42 4ZZ -0.00005 0.01034 -0.00011 -0.00484 0.00017 43 4XY -0.00005 0.00550 0.00001 -0.00660 -0.00001 44 4XZ -0.00629 -0.00010 0.00395 0.00008 -0.00455 45 4YZ 0.00316 0.00007 0.01116 -0.00001 -0.01633 46 6 H 1S -0.10825 0.11435 -0.15191 -0.04210 0.11809 47 2S -0.06161 0.06352 -0.08887 -0.03242 0.09635 48 3PX 0.00021 -0.00185 -0.00129 0.00110 0.00024 49 3PY 0.00438 -0.00024 0.00584 0.00062 -0.00384 50 3PZ -0.00137 0.00613 -0.00205 -0.00194 0.00130 51 7 H 1S 0.10836 0.11428 0.15204 -0.04203 -0.11805 52 2S 0.06169 0.06354 0.08894 -0.03232 -0.09632 53 3PX -0.00021 -0.00183 0.00129 0.00109 -0.00023 54 3PY -0.00440 -0.00032 -0.00587 0.00065 0.00386 55 3PZ -0.00133 -0.00613 -0.00198 0.00194 0.00125 56 8 C 1S 0.00004 -0.01157 0.00000 -0.00362 -0.00001 57 2S -0.00009 0.02127 -0.00001 0.01053 0.00002 58 2PX -0.00009 -0.14284 0.00038 0.29071 0.00070 59 2PY 0.00082 0.08576 -0.00124 0.24503 -0.00056 60 2PZ 0.15578 -0.00053 -0.22667 -0.00068 -0.17036 61 3S -0.00013 0.05009 0.00000 0.00768 0.00000 62 3PX -0.00003 -0.03333 0.00019 0.12144 0.00031 63 3PY 0.00033 0.03868 -0.00059 0.12722 -0.00031 64 3PZ 0.05680 -0.00018 -0.11210 -0.00040 -0.08912 65 4XX -0.00001 -0.00920 0.00001 -0.00166 -0.00002 66 4YY 0.00003 0.00295 -0.00005 -0.00556 -0.00011 67 4ZZ -0.00001 0.00374 0.00004 0.00750 0.00013 68 4XY 0.00003 0.00956 -0.00001 -0.01614 0.00001 69 4XZ 0.00779 -0.00007 -0.00404 0.00007 0.00321 70 4YZ 0.00305 0.00002 -0.00539 0.00007 -0.01054 71 9 H 1S -0.00008 0.04273 -0.00001 -0.23393 -0.00037 72 2S -0.00002 0.03585 0.00000 -0.16604 -0.00028 73 3PX -0.00001 0.00000 0.00001 -0.00600 0.00000 74 3PY 0.00001 0.00267 -0.00002 -0.00377 -0.00003 75 3PZ 0.00213 -0.00001 -0.00402 0.00002 -0.00370 76 10 H 1S 0.06964 0.04483 -0.10562 0.07807 -0.09498 77 2S 0.04541 0.02496 -0.06147 0.04539 -0.07223 78 3PX 0.00135 -0.00162 -0.00063 0.00525 -0.00122 79 3PY -0.00256 0.00002 0.00408 0.00179 0.00304 80 3PZ -0.00077 -0.00260 0.00137 -0.00386 0.00088 81 11 H 1S -0.06975 0.04467 0.10563 0.07783 0.09525 82 2S -0.04547 0.02487 0.06145 0.04524 0.07242 83 3PX -0.00134 -0.00163 0.00063 0.00523 0.00123 84 3PY 0.00256 0.00005 -0.00406 0.00185 -0.00302 85 3PZ -0.00081 0.00260 0.00141 0.00385 0.00093 86 12 C 1S 0.04577 0.00956 -0.00379 -0.00062 -0.00519 87 2S -0.09079 -0.01735 0.00574 0.00007 0.01272 88 2PX -0.00590 0.04622 0.15335 -0.01294 0.20245 89 2PY 0.17247 -0.09984 -0.06513 -0.17025 0.16448 90 2PZ -0.09202 -0.18359 0.03984 -0.06400 -0.07118 91 3S -0.15525 -0.04286 0.02330 0.00599 0.01422 92 3PX 0.00022 0.01837 0.08358 -0.00265 0.10379 93 3PY 0.05059 -0.05678 -0.01814 -0.08570 0.06396 94 3PZ -0.01472 -0.07179 0.00820 -0.04025 -0.01988 95 4XX -0.00665 0.00216 0.00449 0.00667 -0.00645 96 4YY 0.00709 -0.00501 -0.00252 -0.00042 0.00077 97 4ZZ 0.00750 0.00489 -0.00301 -0.00665 0.00503 98 4XY -0.00155 0.00126 -0.00232 0.00032 -0.01004 99 4XZ 0.00068 -0.00136 -0.00207 0.00245 -0.00108 100 4YZ -0.00994 -0.00710 0.00377 -0.00153 -0.00758 101 13 H 1S -0.08601 0.03696 0.09926 0.05015 0.06079 102 2S -0.03866 0.02212 0.05609 0.03514 0.03038 103 3PX 0.00530 -0.00151 -0.00250 -0.00236 0.00020 104 3PY -0.00057 -0.00060 0.00260 -0.00128 0.00434 105 3PZ -0.00118 -0.00318 0.00031 -0.00181 -0.00117 106 14 H 1S -0.02323 -0.12557 -0.00391 -0.09307 0.01218 107 2S -0.00059 -0.07148 -0.00163 -0.05970 -0.00399 108 3PX -0.00022 0.00031 0.00312 -0.00059 0.00356 109 3PY 0.00473 0.00244 -0.00082 -0.00022 0.00145 110 3PZ 0.00009 0.00397 0.00080 0.00347 -0.00157 111 15 H 1S -0.09512 0.01034 -0.03853 0.07180 -0.15747 112 2S -0.04535 0.00692 -0.01644 0.04402 -0.11202 113 3PX -0.00505 0.00095 0.00084 0.00358 -0.00293 114 3PY -0.00198 -0.00128 -0.00276 -0.00049 -0.00363 115 3PZ -0.00127 -0.00328 0.00071 -0.00140 -0.00091 116 16 N 1S 0.00001 0.00411 0.00000 -0.00300 -0.00001 117 2S -0.00002 -0.00928 0.00000 0.00586 0.00002 118 2PX -0.00064 0.12974 0.00015 -0.13246 -0.00061 119 2PY 0.00175 -0.21339 -0.00082 0.09104 0.00121 120 2PZ 0.28771 0.00162 -0.12746 -0.00089 0.22205 121 3S -0.00005 -0.01863 0.00002 0.02263 0.00006 122 3PX -0.00043 0.07288 0.00011 -0.06785 -0.00035 123 3PY 0.00118 -0.14038 -0.00055 0.05759 0.00076 124 3PZ 0.19434 0.00109 -0.08431 -0.00053 0.13195 125 4XX -0.00001 -0.00749 -0.00005 -0.00323 -0.00004 126 4YY 0.00009 0.01452 0.00007 0.01261 -0.00010 127 4ZZ -0.00008 -0.00557 -0.00001 -0.01060 0.00014 128 4XY 0.00000 0.00207 0.00010 -0.01002 0.00005 129 4XZ 0.00149 -0.00003 0.01791 0.00005 0.01083 130 4YZ 0.00864 -0.00014 0.00448 -0.00017 -0.01057 131 17 C 1S -0.00005 0.06423 -0.00010 -0.03731 0.00003 132 2S 0.00011 -0.14046 0.00020 0.07648 -0.00006 133 2PX 0.00010 0.14248 0.00027 -0.06197 -0.00004 134 2PY 0.00030 -0.03911 0.00058 0.02825 -0.00021 135 2PZ 0.05869 0.00001 0.12867 -0.00003 -0.07357 136 3S 0.00016 -0.14298 0.00021 0.12543 -0.00002 137 3PX 0.00012 0.02301 -0.00028 -0.06846 -0.00006 138 3PY 0.00003 -0.00007 0.00040 0.02724 -0.00006 139 3PZ 0.01304 -0.00005 0.05115 -0.00011 -0.02453 140 4XX 0.00003 -0.00067 0.00005 -0.00177 -0.00004 141 4YY 0.00003 0.00574 0.00004 -0.00225 -0.00005 142 4ZZ -0.00006 0.00334 -0.00009 -0.00280 0.00007 143 4XY -0.00005 -0.00137 -0.00007 0.00028 0.00004 144 4XZ -0.00488 -0.00001 -0.00620 0.00001 0.00291 145 4YZ 0.00280 -0.00001 0.00247 -0.00001 -0.00391 146 18 N 1S -0.00005 -0.03338 -0.00007 0.02180 0.00005 147 2S 0.00011 0.06992 0.00011 -0.04972 -0.00008 148 2PX 0.00012 0.02234 0.00032 -0.02595 -0.00021 149 2PY 0.00006 0.00099 0.00024 0.00956 0.00004 150 2PZ 0.02173 0.00003 0.06826 0.00000 -0.04031 151 3S 0.00002 0.11013 0.00060 -0.03960 -0.00020 152 3PX 0.00008 0.00602 0.00002 -0.01691 -0.00005 153 3PY 0.00000 -0.00011 0.00018 0.00916 0.00003 154 3PZ 0.00957 0.00003 0.02890 0.00011 -0.01811 155 4XX -0.00003 -0.00568 -0.00007 0.00296 0.00004 156 4YY 0.00001 -0.00150 0.00001 0.00086 0.00000 157 4ZZ 0.00002 -0.00238 0.00002 0.00033 -0.00001 158 4XY 0.00001 0.00055 -0.00001 -0.00126 -0.00002 159 4XZ -0.00287 0.00000 -0.00710 -0.00001 0.00401 160 4YZ 0.00156 0.00000 0.00321 0.00000 -0.00235 21 22 23 24 25 O O O O O Eigenvalues -- -0.60034 -0.59334 -0.59179 -0.59115 -0.52552 1 1 C 1S 0.00771 -0.00605 0.00314 -0.00733 0.00096 2 2S -0.01784 0.01516 -0.00883 0.01720 -0.00071 3 2PX -0.10937 -0.21758 0.25299 0.05621 0.00237 4 2PY -0.20703 0.04654 -0.08048 -0.18405 -0.00054 5 2PZ -0.00782 0.09574 -0.01255 0.27534 -0.00437 6 3S -0.03216 0.02068 -0.00581 0.02784 -0.01561 7 3PX -0.05179 -0.10197 0.11877 0.02781 -0.00278 8 3PY -0.08650 0.01379 -0.03501 -0.09050 0.00581 9 3PZ 0.00764 0.03385 0.00162 0.11475 -0.00405 10 4XX 0.01028 -0.00550 0.00894 0.00923 0.00014 11 4YY 0.00340 0.00332 -0.00144 -0.00069 -0.00012 12 4ZZ -0.01341 0.00196 -0.00732 -0.00935 -0.00023 13 4XY 0.00997 0.01023 -0.01566 -0.00066 -0.00122 14 4XZ 0.00079 -0.00212 -0.00157 -0.00179 -0.00105 15 4YZ -0.00114 0.00759 -0.00059 0.01744 -0.00026 16 2 H 1S 0.00031 -0.12883 0.17539 0.09599 0.00341 17 2S 0.01071 -0.09577 0.14062 0.06326 0.02248 18 3PX -0.00169 0.00241 -0.00314 -0.00358 -0.00015 19 3PY -0.00342 -0.00325 0.00369 -0.00034 0.00031 20 3PZ 0.00035 0.00135 0.00154 0.00458 0.00012 21 3 H 1S 0.14627 0.09277 -0.09772 0.05902 -0.00366 22 2S 0.13148 0.06122 -0.07521 0.03853 -0.00277 23 3PX 0.00304 0.00013 0.00058 0.00336 0.00022 24 3PY 0.00204 0.00409 -0.00485 -0.00096 -0.00016 25 3PZ 0.00177 0.00155 -0.00069 0.00453 -0.00012 26 4 H 1S -0.08065 -0.02602 -0.04080 -0.21626 0.00108 27 2S -0.06187 -0.03398 -0.03114 -0.17700 -0.00190 28 3PX -0.00217 -0.00326 0.00451 0.00021 0.00011 29 3PY -0.00189 0.00061 -0.00056 0.00213 -0.00011 30 3PZ -0.00391 0.00019 -0.00204 -0.00558 -0.00011 31 5 C 1S -0.02421 0.00004 0.00680 0.00005 -0.01437 32 2S 0.05658 -0.00006 -0.01361 -0.00011 0.02862 33 2PX -0.14331 0.00012 0.02840 0.00025 0.10483 34 2PY -0.19250 0.00019 0.08015 0.00066 -0.05321 35 2PZ 0.00077 -0.04806 -0.00016 0.00094 0.00106 36 3S 0.08474 -0.00025 -0.04128 -0.00015 0.15706 37 3PX -0.06305 0.00007 0.00957 0.00013 0.09467 38 3PY -0.07643 0.00014 0.04591 0.00038 -0.05472 39 3PZ 0.00025 -0.02451 -0.00015 0.00568 0.00111 40 4XX 0.00476 0.00002 0.00255 0.00002 -0.00334 41 4YY 0.00284 -0.00003 -0.00505 -0.00001 -0.00271 42 4ZZ -0.01003 0.00002 0.00340 -0.00001 -0.00328 43 4XY 0.00842 -0.00001 -0.00450 -0.00004 -0.00310 44 4XZ -0.00003 0.00260 -0.00001 0.00216 -0.00002 45 4YZ -0.00009 0.00045 0.00001 0.00360 0.00005 46 6 H 1S -0.04508 0.01743 0.01707 -0.00802 -0.01657 47 2S -0.05651 0.00192 0.00908 -0.01467 -0.01605 48 3PX -0.00165 0.00086 0.00100 0.00030 0.00151 49 3PY -0.00132 -0.00045 0.00037 0.00067 -0.00047 50 3PZ -0.00146 0.00045 0.00075 0.00051 -0.00042 51 7 H 1S -0.04528 -0.01721 0.01711 0.00827 -0.01587 52 2S -0.05668 -0.00185 0.00878 0.01477 -0.01562 53 3PX -0.00165 -0.00086 0.00102 -0.00028 0.00150 54 3PY -0.00130 0.00046 0.00037 -0.00066 -0.00047 55 3PZ 0.00147 0.00043 -0.00076 0.00050 0.00043 56 8 C 1S 0.00040 -0.00010 -0.01366 -0.00012 -0.00423 57 2S -0.00007 0.00024 0.03278 0.00030 0.00800 58 2PX -0.08659 0.00018 0.09826 0.00103 0.04209 59 2PY -0.17960 -0.00013 -0.24746 -0.00255 0.00751 60 2PZ 0.00052 0.32907 -0.00025 -0.06747 0.00003 61 3S -0.00205 0.00035 0.04927 0.00045 0.02592 62 3PX -0.04125 -0.00005 0.02591 0.00032 0.02508 63 3PY -0.08239 0.00002 -0.10284 -0.00104 0.00573 64 3PZ 0.00024 0.14788 -0.00019 -0.02875 0.00001 65 4XX 0.01173 0.00012 0.01381 0.00013 -0.00066 66 4YY -0.00129 0.00020 -0.00051 -0.00001 -0.00024 67 4ZZ -0.01001 -0.00033 -0.01477 -0.00013 0.00027 68 4XY 0.01013 -0.00009 -0.00525 -0.00006 -0.00372 69 4XZ -0.00001 -0.00311 0.00013 -0.00286 0.00002 70 4YZ -0.00006 0.02120 -0.00025 -0.00098 0.00001 71 9 H 1S 0.13196 0.00056 0.06459 0.00055 -0.02443 72 2S 0.11522 0.00032 0.03110 0.00027 -0.02438 73 3PX 0.00452 0.00002 0.00402 0.00004 -0.00017 74 3PY -0.00039 0.00002 -0.00117 -0.00002 -0.00038 75 3PZ 0.00000 0.00537 -0.00002 -0.00110 0.00000 76 10 H 1S -0.07054 0.18111 -0.08780 -0.02894 0.00529 77 2S -0.06147 0.14563 -0.08188 -0.01287 0.00112 78 3PX -0.00263 0.00157 0.00059 0.00031 0.00049 79 3PY -0.00089 -0.00581 -0.00114 0.00054 -0.00008 80 3PZ 0.00266 -0.00178 0.00336 0.00096 -0.00021 81 11 H 1S -0.07015 -0.18251 -0.08564 0.02742 0.00525 82 2S -0.06115 -0.14693 -0.07992 0.01143 0.00101 83 3PX -0.00262 -0.00156 0.00063 -0.00030 0.00049 84 3PY -0.00093 0.00578 -0.00125 -0.00055 -0.00008 85 3PZ -0.00266 -0.00190 -0.00333 0.00091 0.00021 86 12 C 1S 0.00769 0.00611 0.00292 0.00739 0.00093 87 2S -0.01777 -0.01535 -0.00830 -0.01738 -0.00069 88 2PX -0.10936 0.22098 0.25045 -0.05259 0.00287 89 2PY -0.20665 -0.04703 -0.08290 0.18557 -0.00084 90 2PZ 0.00948 0.09706 0.00786 0.27311 0.00447 91 3S -0.03209 -0.02082 -0.00503 -0.02797 -0.01521 92 3PX -0.05173 0.10360 0.11762 -0.02605 -0.00245 93 3PY -0.08654 -0.01409 -0.03641 0.09106 0.00543 94 3PZ -0.00692 0.03425 -0.00341 0.11351 0.00396 95 4XX 0.01027 0.00566 0.00901 -0.00906 0.00015 96 4YY 0.00342 -0.00318 -0.00139 0.00102 -0.00012 97 4ZZ -0.01342 -0.00226 -0.00744 0.00884 -0.00025 98 4XY 0.00996 -0.01050 -0.01549 0.00032 -0.00123 99 4XZ -0.00083 -0.00195 0.00188 -0.00181 0.00106 100 4YZ 0.00090 0.00758 0.00004 0.01755 0.00026 101 13 H 1S 0.00027 0.13151 0.17501 -0.09287 0.00374 102 2S 0.01062 0.09793 0.14023 -0.06078 0.02219 103 3PX -0.00169 -0.00247 -0.00315 0.00351 -0.00016 104 3PY -0.00342 0.00332 0.00362 0.00045 0.00030 105 3PZ -0.00032 0.00128 -0.00169 0.00455 -0.00012 106 14 H 1S -0.08080 0.02522 -0.04500 0.21535 0.00102 107 2S -0.06204 0.03337 -0.03478 0.17633 -0.00191 108 3PX -0.00218 0.00332 0.00445 -0.00012 0.00012 109 3PY -0.00183 -0.00062 -0.00049 -0.00221 -0.00011 110 3PZ 0.00393 0.00025 0.00215 -0.00551 0.00011 111 15 H 1S 0.14617 -0.09400 -0.09520 -0.06058 -0.00375 112 2S 0.13138 -0.06213 -0.07355 -0.03972 -0.00293 113 3PX 0.00304 -0.00013 0.00064 -0.00336 0.00022 114 3PY 0.00202 -0.00414 -0.00479 0.00093 -0.00016 115 3PZ -0.00180 0.00161 0.00064 0.00451 0.00012 116 16 N 1S 0.00761 0.00000 -0.00004 0.00000 0.00260 117 2S -0.01854 -0.00001 -0.00088 -0.00001 -0.00704 118 2PX 0.11433 -0.00132 -0.22172 -0.00173 -0.05085 119 2PY 0.25670 0.00013 0.12332 0.00013 -0.00684 120 2PZ -0.00092 -0.17624 0.00187 -0.17411 -0.00019 121 3S -0.03635 0.00005 0.00783 0.00006 -0.01962 122 3PX 0.05619 -0.00069 -0.11589 -0.00091 -0.02602 123 3PY 0.12802 0.00012 0.07317 0.00009 -0.01502 124 3PZ -0.00040 -0.09488 0.00099 -0.09586 -0.00006 125 4XX 0.01310 0.00008 0.00968 0.00009 0.00275 126 4YY 0.00443 0.00011 -0.00141 0.00011 -0.00249 127 4ZZ -0.01628 -0.00019 -0.00872 -0.00021 -0.00093 128 4XY 0.01445 -0.00011 -0.01372 -0.00015 -0.00199 129 4XZ -0.00002 0.00021 0.00012 -0.00145 0.00004 130 4YZ -0.00014 0.01108 -0.00026 0.01135 0.00003 131 17 C 1S 0.00549 -0.00004 -0.00399 -0.00003 0.06917 132 2S -0.01037 0.00004 0.00039 0.00000 -0.14599 133 2PX -0.03765 0.00003 -0.00922 -0.00016 -0.23601 134 2PY -0.08339 -0.00010 -0.01053 -0.00016 0.07218 135 2PZ 0.00033 0.00840 0.00010 -0.00656 -0.00178 136 3S -0.02651 0.00039 0.04828 0.00053 -0.14752 137 3PX -0.02421 -0.00013 -0.02091 0.00004 0.07131 138 3PY -0.02960 -0.00008 -0.01185 -0.00028 -0.05372 139 3PZ 0.00013 0.00877 0.00003 -0.00662 -0.00089 140 4XX 0.00416 -0.00003 -0.00417 -0.00004 0.01705 141 4YY -0.00195 -0.00001 0.00196 0.00003 0.00885 142 4ZZ -0.00074 0.00001 -0.00018 -0.00001 0.00432 143 4XY 0.00158 0.00001 0.00015 0.00000 -0.00898 144 4XZ 0.00001 0.00071 0.00000 -0.00003 -0.00008 145 4YZ 0.00003 -0.00190 0.00000 0.00091 0.00006 146 18 N 1S -0.00581 0.00008 0.00888 0.00008 -0.11723 147 2S 0.01117 -0.00017 -0.02024 -0.00015 0.25556 148 2PX -0.01742 -0.00015 -0.01771 -0.00018 0.42664 149 2PY -0.05395 0.00000 -0.01635 -0.00025 -0.27465 150 2PZ 0.00021 0.01158 0.00005 -0.00696 -0.00296 151 3S 0.03299 -0.00032 -0.02976 -0.00056 0.41568 152 3PX -0.01233 -0.00002 -0.00491 0.00004 0.21404 153 3PY -0.02159 0.00001 -0.00907 -0.00019 -0.14632 154 3PZ 0.00013 0.00637 0.00002 -0.00216 -0.00169 155 4XX 0.00293 0.00002 0.00183 0.00003 -0.03266 156 4YY -0.00472 0.00000 -0.00025 0.00001 -0.00782 157 4ZZ -0.00049 0.00001 0.00024 0.00001 0.00496 158 4XY 0.00390 0.00000 0.00092 0.00002 0.02649 159 4XZ -0.00002 -0.00096 -0.00001 0.00051 0.00025 160 4YZ 0.00000 -0.00002 0.00000 0.00000 -0.00013 26 27 28 29 30 O O V V V Eigenvalues -- -0.50893 -0.50047 -0.18186 -0.14117 -0.12375 1 1 C 1S -0.00418 -0.00067 -0.01329 -0.00374 -0.03680 2 2S 0.00801 0.00305 0.03544 0.02987 0.05959 3 2PX 0.03655 0.03153 0.01351 0.01604 -0.04643 4 2PY -0.04268 -0.02935 -0.03985 -0.02316 -0.08960 5 2PZ -0.00935 -0.00963 -0.07560 0.02281 -0.11586 6 3S 0.03354 -0.00414 0.13314 -0.10757 0.52743 7 3PX 0.02443 0.01635 -0.02790 -0.05219 -0.07856 8 3PY -0.03994 -0.03693 -0.11215 -0.12430 -0.23325 9 3PZ -0.00708 -0.00695 -0.17495 0.02103 -0.33714 10 4XX 0.00080 0.00102 -0.00856 -0.00362 -0.00704 11 4YY 0.00146 0.00007 0.00184 0.00045 -0.00992 12 4ZZ -0.00277 -0.00114 0.00199 0.00153 0.00198 13 4XY 0.00022 -0.00067 0.00101 -0.00522 -0.00352 14 4XZ 0.00171 0.00022 0.00248 -0.00076 -0.00481 15 4YZ 0.00063 -0.00118 0.00758 -0.00240 0.00576 16 2 H 1S 0.02472 0.02165 -0.00435 0.01834 -0.00591 17 2S -0.01906 -0.00865 -0.05476 0.03340 -0.23287 18 3PX -0.00239 -0.00142 -0.00442 -0.00354 -0.00264 19 3PY -0.00108 -0.00056 -0.00145 -0.00165 -0.00079 20 3PZ -0.00124 -0.00025 -0.00402 0.00028 -0.00495 21 3 H 1S 0.00700 -0.00264 0.00269 -0.02175 -0.03132 22 2S 0.00343 -0.00924 -0.09815 -0.12235 -0.49479 23 3PX 0.00078 0.00025 0.00299 0.00129 0.00451 24 3PY -0.00048 -0.00064 -0.00138 -0.00057 0.00054 25 3PZ -0.00008 -0.00013 -0.00433 0.00085 -0.00600 26 4 H 1S -0.01277 -0.00334 -0.00510 0.01240 -0.00461 27 2S -0.01348 0.00534 -0.14737 0.12276 -0.32961 28 3PX 0.00045 0.00069 0.00022 -0.00004 0.00028 29 3PY -0.00051 0.00030 -0.00479 0.00174 -0.00838 30 3PZ -0.00045 0.00004 -0.00105 0.00124 -0.00232 31 5 C 1S 0.00556 -0.00008 0.01198 0.00182 -0.08628 32 2S -0.00945 0.00007 -0.01265 -0.00385 0.17551 33 2PX 0.00923 0.00062 0.14563 -0.00244 -0.03731 34 2PY -0.06197 -0.00100 0.17927 0.00264 -0.01508 35 2PZ 0.00059 -0.12701 -0.00091 0.09857 0.00224 36 3S -0.01242 0.00167 -0.08029 -0.01789 0.83942 37 3PX 0.04694 0.00096 0.38316 -0.00115 -0.25367 38 3PY -0.02967 -0.00079 0.43534 0.00421 0.10119 39 3PZ 0.00044 -0.07392 -0.00258 0.43646 0.00652 40 4XX 0.01524 -0.00007 0.02418 0.00033 -0.02183 41 4YY -0.00775 -0.00021 -0.01146 -0.00046 0.00486 42 4ZZ -0.00688 0.00018 -0.01467 0.00044 -0.00173 43 4XY 0.01446 0.00013 0.02914 0.00041 -0.01109 44 4XZ -0.00006 0.01359 -0.00013 0.03231 0.00047 45 4YZ 0.00004 -0.01614 0.00007 -0.03559 -0.00062 46 6 H 1S -0.04586 0.09261 -0.04328 0.12879 0.01568 47 2S -0.04270 0.08961 -0.24837 0.59089 -0.42426 48 3PX 0.00103 -0.00173 0.00747 -0.00798 0.00169 49 3PY -0.00034 -0.00166 0.00271 0.00303 -0.00062 50 3PZ -0.00121 0.00055 0.00361 -0.00040 0.00452 51 7 H 1S -0.04564 -0.09281 -0.04303 -0.12921 0.01185 52 2S -0.04263 -0.08997 -0.24702 -0.57853 -0.44482 53 3PX 0.00102 0.00172 0.00747 0.00783 0.00195 54 3PY -0.00033 0.00167 0.00266 -0.00294 -0.00081 55 3PZ 0.00121 0.00053 -0.00362 -0.00029 -0.00452 56 8 C 1S -0.00272 -0.00002 -0.00432 0.00080 -0.04680 57 2S 0.00499 0.00003 0.01156 -0.00150 0.08258 58 2PX -0.02856 0.00010 -0.11276 0.00027 -0.12911 59 2PY -0.01395 0.00007 0.08449 0.00057 0.03622 60 2PZ 0.00001 0.01175 -0.00070 0.06687 0.00096 61 3S 0.00618 0.00018 0.07337 -0.01005 0.69633 62 3PX -0.01999 0.00013 -0.25340 0.00266 -0.39371 63 3PY -0.00388 0.00010 0.18468 0.00142 0.11298 64 3PZ -0.00003 0.01364 -0.00161 0.17283 0.00230 65 4XX 0.00287 0.00000 0.00748 0.00017 -0.00454 66 4YY -0.00272 -0.00002 -0.00772 -0.00005 0.00135 67 4ZZ -0.00197 0.00001 -0.00539 0.00007 -0.00890 68 4XY 0.00303 -0.00001 -0.00226 0.00017 -0.01192 69 4XZ -0.00001 0.00038 0.00003 -0.00240 0.00004 70 4YZ 0.00001 -0.00135 0.00002 -0.00085 -0.00012 71 9 H 1S 0.02762 -0.00006 0.01613 0.00085 -0.04487 72 2S 0.02621 -0.00004 -0.03905 0.00780 -0.57593 73 3PX 0.00058 0.00000 -0.00289 -0.00002 -0.00113 74 3PY 0.00080 0.00000 0.00543 -0.00004 0.00650 75 3PZ 0.00000 0.00032 -0.00004 0.00198 0.00000 76 10 H 1S -0.00771 0.00212 -0.00832 0.00629 -0.00485 77 2S -0.01384 -0.01001 -0.15925 -0.15349 -0.33634 78 3PX -0.00088 -0.00056 -0.00503 -0.00337 -0.00603 79 3PY -0.00042 -0.00029 0.00011 -0.00079 0.00109 80 3PZ -0.00004 -0.00012 -0.00250 -0.00039 -0.00496 81 11 H 1S -0.00770 -0.00210 -0.00836 -0.00656 -0.00487 82 2S -0.01387 0.01001 -0.15960 0.15998 -0.32937 83 3PX -0.00088 0.00056 -0.00504 0.00348 -0.00593 84 3PY -0.00042 0.00028 0.00014 0.00080 0.00118 85 3PZ 0.00004 -0.00012 0.00248 -0.00050 0.00491 86 12 C 1S -0.00415 0.00067 -0.01339 0.00463 -0.03652 87 2S 0.00795 -0.00303 0.03568 -0.03128 0.05838 88 2PX 0.03635 -0.03144 0.01368 -0.01629 -0.04727 89 2PY -0.04261 0.02916 -0.03912 0.02605 -0.08743 90 2PZ 0.01002 -0.00998 0.07609 0.01960 0.11810 91 3S 0.03340 0.00393 0.13400 0.09432 0.52881 92 3PX 0.02433 -0.01645 -0.02812 0.05265 -0.07786 93 3PY -0.03977 0.03680 -0.11117 0.13183 -0.22477 94 3PZ 0.00762 -0.00741 0.17630 0.01219 0.34171 95 4XX 0.00080 -0.00102 -0.00856 0.00376 -0.00692 96 4YY 0.00145 -0.00008 0.00169 -0.00025 -0.01003 97 4ZZ -0.00276 0.00116 0.00213 -0.00155 0.00207 98 4XY 0.00021 0.00067 0.00099 0.00533 -0.00327 99 4XZ -0.00170 0.00021 -0.00253 -0.00094 0.00479 100 4YZ -0.00068 -0.00116 -0.00756 -0.00231 -0.00569 101 13 H 1S 0.02464 -0.02160 -0.00428 -0.01836 -0.00644 102 2S -0.01895 0.00895 -0.05615 -0.02424 -0.23260 103 3PX -0.00239 0.00141 -0.00447 0.00365 -0.00252 104 3PY -0.00107 0.00056 -0.00142 0.00171 -0.00068 105 3PZ 0.00125 -0.00026 0.00403 0.00013 0.00497 106 14 H 1S -0.01275 0.00335 -0.00505 -0.01256 -0.00512 107 2S -0.01346 -0.00536 -0.14717 -0.11679 -0.33475 108 3PX 0.00044 -0.00069 0.00023 0.00000 0.00028 109 3PY -0.00050 -0.00030 -0.00477 -0.00154 -0.00842 110 3PZ 0.00046 0.00004 0.00110 0.00120 0.00247 111 15 H 1S 0.00708 0.00264 0.00255 0.02281 -0.03052 112 2S 0.00356 0.00919 -0.09897 0.13416 -0.48961 113 3PX 0.00078 -0.00025 0.00298 -0.00138 0.00445 114 3PY -0.00048 0.00064 -0.00134 0.00060 0.00063 115 3PZ 0.00009 -0.00013 0.00436 0.00071 0.00604 116 16 N 1S -0.01506 0.00000 -0.08549 -0.00006 -0.01813 117 2S 0.03473 0.00000 0.16009 0.00023 0.02789 118 2PX 0.09183 -0.00013 0.13378 0.00216 -0.15649 119 2PY 0.09080 0.00021 0.11903 0.00227 -0.14034 120 2PZ -0.00045 0.02298 -0.00046 -0.02445 0.00041 121 3S 0.09667 -0.00001 1.01970 -0.00066 0.31727 122 3PX 0.05726 0.00005 0.18075 0.00294 -0.23822 123 3PY 0.08024 -0.00007 0.24197 0.00363 -0.31307 124 3PZ -0.00044 -0.01181 -0.00075 -0.20680 -0.00118 125 4XX -0.00074 0.00001 -0.02175 -0.00032 0.00775 126 4YY 0.00054 -0.00005 -0.00837 0.00016 -0.00398 127 4ZZ -0.00222 0.00002 -0.00618 0.00014 -0.01044 128 4XY 0.00077 -0.00002 -0.00305 -0.00007 0.01007 129 4XZ 0.00000 -0.00365 0.00000 0.00406 0.00005 130 4YZ -0.00001 -0.00397 0.00000 0.00277 0.00006 131 17 C 1S 0.00254 0.00002 -0.00132 -0.00112 0.01705 132 2S 0.00114 0.00001 0.01458 0.00091 -0.00048 133 2PX 0.15569 -0.00044 0.12320 0.00031 -0.04785 134 2PY 0.37878 0.00259 0.24431 0.00499 -0.19084 135 2PZ -0.00239 0.39293 -0.00179 0.40370 0.00627 136 3S -0.02697 0.00007 -0.11337 0.01581 -0.41304 137 3PX 0.12297 0.00127 0.11184 0.00257 -0.37461 138 3PY 0.19711 0.00075 0.23410 0.00469 -0.08230 139 3PZ -0.00131 0.23338 -0.00162 0.44506 0.00690 140 4XX 0.01676 0.00025 -0.02756 -0.00072 0.02357 141 4YY -0.01560 -0.00003 0.02981 0.00028 -0.01394 142 4ZZ 0.00057 -0.00006 -0.00323 0.00015 -0.00501 143 4XY 0.01094 0.00001 -0.02467 0.00003 -0.00107 144 4XZ -0.00015 0.02168 0.00022 -0.04028 -0.00057 145 4YZ 0.00000 -0.01358 -0.00014 0.01436 0.00021 146 18 N 1S -0.01210 -0.00051 -0.00231 0.00050 -0.01999 147 2S 0.02911 0.00108 0.00253 -0.00141 0.03491 148 2PX 0.25023 0.00462 -0.18382 -0.00078 0.02190 149 2PY 0.36615 0.00033 -0.33168 -0.00458 0.16709 150 2PZ -0.00272 0.45598 0.00234 -0.42966 -0.00628 151 3S 0.03621 0.00190 0.05108 -0.00512 0.40913 152 3PX 0.13414 0.00240 -0.19413 -0.00023 -0.05795 153 3PY 0.19561 0.00020 -0.31617 -0.00589 0.27388 154 3PZ -0.00149 0.24518 0.00240 -0.47529 -0.00658 155 4XX -0.02706 -0.00041 0.00079 -0.00017 0.00262 156 4YY 0.02348 0.00008 -0.00079 0.00005 -0.00676 157 4ZZ 0.00156 0.00015 -0.00152 0.00007 -0.00506 158 4XY -0.01770 0.00009 -0.00010 0.00011 -0.00355 159 4XZ 0.00022 -0.03037 -0.00001 -0.00330 -0.00011 160 4YZ -0.00004 0.01479 0.00000 0.00186 0.00005 31 32 33 34 35 V V V V V Eigenvalues -- -0.08297 -0.07806 -0.07101 -0.06122 -0.04154 1 1 C 1S 0.07099 0.04914 0.00659 0.03952 0.05740 2 2S -0.10964 -0.08228 -0.01138 -0.05071 -0.08020 3 2PX -0.02166 0.00852 0.13680 0.04919 0.09571 4 2PY -0.21622 -0.06156 -0.07513 0.09949 -0.01532 5 2PZ -0.10024 -0.25834 -0.05963 -0.15055 0.00792 6 3S -0.87860 -0.52668 -0.05111 -0.64396 -0.91992 7 3PX -0.04471 -0.03377 0.37894 0.25493 0.11439 8 3PY -0.52148 -0.15711 -0.16398 0.27729 -0.15734 9 3PZ -0.23030 -0.60255 -0.17121 -0.49191 0.03248 10 4XX -0.00513 -0.00063 -0.00447 0.00507 -0.00363 11 4YY 0.00074 0.00955 -0.00320 0.00021 -0.00615 12 4ZZ 0.01878 0.00189 0.00736 -0.00297 0.02378 13 4XY -0.00322 -0.00421 0.01499 0.00610 -0.00554 14 4XZ -0.00267 -0.00172 0.01039 -0.00315 -0.00274 15 4YZ 0.00876 0.01215 0.00244 0.01480 -0.00769 16 2 H 1S -0.00434 0.01779 -0.07511 0.00506 0.00131 17 2S 0.12491 0.22470 -0.62573 0.19908 0.10222 18 3PX -0.00159 -0.00063 -0.00165 0.00509 -0.00142 19 3PY -0.00590 -0.00412 0.00258 0.00358 -0.00201 20 3PZ -0.00505 -0.00700 -0.00149 -0.00510 -0.00058 21 3 H 1S -0.02307 -0.00699 0.04310 0.05056 -0.05272 22 2S -0.12008 0.12560 0.33614 0.78440 0.33449 23 3PX 0.00317 -0.00045 0.00142 -0.00400 -0.00394 24 3PY -0.00441 -0.00337 -0.00388 0.00020 -0.00155 25 3PZ -0.00565 -0.00681 -0.00299 -0.00253 0.00568 26 4 H 1S 0.02847 -0.03598 0.01257 -0.03927 0.08441 27 2S 0.59680 -0.35650 0.05977 -0.42785 0.62161 28 3PX -0.00042 0.00038 0.00362 0.00381 -0.00006 29 3PY -0.00246 -0.00599 -0.00326 -0.00583 -0.00337 30 3PZ -0.00674 -0.00366 -0.00328 -0.00155 -0.00680 31 5 C 1S 0.02655 0.00007 0.03470 0.03719 -0.10739 32 2S -0.02446 -0.00035 -0.04690 -0.10774 0.21274 33 2PX 0.03099 -0.00275 0.17843 0.06999 -0.02795 34 2PY -0.13187 -0.00061 -0.00709 0.14259 0.09188 35 2PZ 0.00143 -0.20327 -0.00075 -0.00131 0.00111 36 3S -0.53096 -0.00021 -0.59302 -0.07837 1.35264 37 3PX 0.13424 -0.00434 0.27674 0.20484 -0.45951 38 3PY -0.32959 -0.00222 0.03048 0.17856 0.42292 39 3PZ 0.00358 -0.44931 -0.00123 -0.00226 0.00045 40 4XX -0.00672 0.00010 -0.01654 -0.00586 0.00239 41 4YY 0.00773 -0.00010 0.02281 0.01497 -0.00911 42 4ZZ 0.00386 -0.00007 0.00656 -0.00194 -0.01353 43 4XY 0.00533 0.00000 0.00601 -0.00305 -0.00411 44 4XZ -0.00008 0.01856 0.00023 -0.00011 0.00024 45 4YZ -0.00005 0.00345 -0.00022 -0.00003 -0.00008 46 6 H 1S 0.03572 -0.01386 0.03893 0.02152 -0.05921 47 2S 0.50776 -0.51842 0.29870 0.04908 -1.01107 48 3PX 0.00101 -0.00189 0.00612 0.00289 -0.00235 49 3PY -0.00068 -0.00186 0.00348 0.00662 -0.00325 50 3PZ -0.00318 0.00222 -0.00177 0.00219 0.00641 51 7 H 1S 0.03547 0.01352 0.03818 0.02215 -0.05929 52 2S 0.50470 0.51623 0.30194 0.05304 -1.01993 53 3PX 0.00100 0.00173 0.00622 0.00282 -0.00217 54 3PY -0.00067 0.00189 0.00349 0.00664 -0.00338 55 3PZ 0.00319 0.00213 0.00178 -0.00226 -0.00642 56 8 C 1S 0.03967 0.00101 -0.11138 0.03337 0.01555 57 2S -0.04721 -0.00177 0.19279 -0.04888 -0.01842 58 2PX -0.10930 -0.00308 0.24736 -0.03681 0.16867 59 2PY -0.10953 0.00002 -0.09914 0.21537 0.05677 60 2PZ 0.00088 -0.19601 -0.00077 -0.00116 0.00088 61 3S -0.61859 -0.01170 1.41915 -0.41706 -0.29085 62 3PX -0.31658 -0.00684 0.57829 -0.09426 0.41702 63 3PY -0.25359 0.00047 -0.21205 0.64131 0.08990 64 3PZ 0.00196 -0.48941 -0.00214 -0.00315 0.00260 65 4XX -0.00062 0.00021 -0.01372 0.01269 -0.00369 66 4YY 0.00553 0.00019 -0.00555 0.00447 0.01095 67 4ZZ 0.00220 -0.00021 -0.00300 -0.01255 0.00111 68 4XY -0.01424 -0.00025 0.01348 -0.01044 0.00744 69 4XZ 0.00010 -0.01146 -0.00026 0.00018 -0.00023 70 4YZ -0.00007 0.01329 0.00020 -0.00020 0.00001 71 9 H 1S -0.03611 -0.00010 0.01505 0.01322 0.01347 72 2S -0.31872 0.00019 -0.20916 0.65345 0.60177 73 3PX -0.00068 -0.00008 0.00775 -0.00321 0.00159 74 3PY 0.00331 0.00006 -0.00394 -0.00072 -0.00960 75 3PZ -0.00001 -0.00379 0.00001 0.00000 0.00009 76 10 H 1S 0.02859 0.05845 -0.00861 -0.01865 0.01747 77 2S 0.48206 0.62285 -0.43014 -0.25337 0.05654 78 3PX -0.00288 0.00023 0.00858 -0.00562 0.00307 79 3PY -0.00002 0.00362 -0.00379 0.00635 0.00090 80 3PZ 0.00290 0.00168 -0.00224 -0.00586 -0.00066 81 11 H 1S 0.02884 -0.05858 -0.01005 -0.01801 0.01672 82 2S 0.48482 -0.61736 -0.44179 -0.25124 0.05993 83 3PX -0.00287 -0.00045 0.00862 -0.00569 0.00323 84 3PY -0.00004 -0.00349 -0.00384 0.00644 0.00091 85 3PZ -0.00291 0.00171 0.00234 0.00577 0.00062 86 12 C 1S 0.07125 -0.04908 0.00544 0.04014 0.05567 87 2S -0.11010 0.08227 -0.00970 -0.05159 -0.07778 88 2PX -0.02190 -0.01150 0.13666 0.04824 0.09607 89 2PY -0.21530 0.05856 -0.07275 0.10082 -0.01359 90 2PZ 0.10384 -0.25854 0.05555 0.15044 -0.00851 91 3S -0.88144 0.52547 -0.03660 -0.65342 -0.89214 92 3PX -0.04545 0.02720 0.38063 0.25172 0.11558 93 3PY -0.51933 0.15017 -0.15675 0.28197 -0.15169 94 3PZ 0.23895 -0.60242 0.16111 0.49203 -0.03459 95 4XX -0.00514 0.00064 -0.00436 0.00506 -0.00360 96 4YY 0.00061 -0.00931 -0.00347 -0.00001 -0.00624 97 4ZZ 0.01898 -0.00219 0.00728 -0.00262 0.02353 98 4XY -0.00317 0.00389 0.01506 0.00607 -0.00540 99 4XZ 0.00263 -0.00156 -0.01066 0.00314 0.00268 100 4YZ -0.00858 0.01217 -0.00198 -0.01491 0.00829 101 13 H 1S -0.00428 -0.01666 -0.07578 0.00551 0.00062 102 2S 0.12597 -0.21200 -0.63245 0.20524 0.09216 103 3PX -0.00160 0.00069 -0.00161 0.00509 -0.00143 104 3PY -0.00586 0.00399 0.00272 0.00360 -0.00189 105 3PZ 0.00515 -0.00703 0.00129 0.00512 0.00050 106 14 H 1S 0.02830 0.03564 0.01323 -0.03943 0.08463 107 2S 0.59546 0.35406 0.06508 -0.42653 0.61081 108 3PX -0.00044 -0.00044 0.00362 0.00379 -0.00006 109 3PY -0.00240 0.00591 -0.00311 -0.00581 -0.00334 110 3PZ 0.00679 -0.00373 0.00325 0.00165 0.00678 111 15 H 1S -0.02305 0.00620 0.04361 0.05043 -0.05281 112 2S -0.11913 -0.13472 0.33535 0.78552 0.32872 113 3PX 0.00315 0.00050 0.00140 -0.00400 -0.00395 114 3PY -0.00436 0.00336 -0.00376 0.00021 -0.00153 115 3PZ 0.00575 -0.00680 0.00290 0.00255 -0.00576 116 16 N 1S -0.10146 -0.00056 0.00813 -0.09095 0.00521 117 2S 0.17175 0.00100 -0.01623 0.14882 -0.01228 118 2PX -0.04406 -0.00252 0.27872 -0.08666 -0.01774 119 2PY -0.15583 -0.00095 -0.14189 -0.01950 -0.20765 120 2PZ 0.00149 -0.27888 -0.00221 0.00113 -0.00196 121 3S 1.37267 0.00743 -0.08523 1.27354 -0.04371 122 3PX -0.09450 -0.00528 0.60651 -0.20980 -0.05444 123 3PY -0.27726 -0.00209 -0.34404 -0.22858 -0.52136 124 3PZ 0.00280 -0.59050 -0.00519 0.00385 -0.00536 125 4XX -0.00063 -0.00033 0.02436 -0.01907 0.00370 126 4YY -0.01999 -0.00034 -0.00605 -0.02897 0.01970 127 4ZZ -0.03680 0.00036 -0.01296 -0.00664 -0.02137 128 4XY 0.00842 0.00040 -0.03123 -0.00658 0.00387 129 4XZ 0.00001 0.00543 0.00038 -0.00008 0.00012 130 4YZ -0.00002 -0.03472 -0.00045 0.00024 -0.00048 131 17 C 1S 0.00886 -0.00070 0.02465 -0.00844 0.01498 132 2S -0.01833 0.00084 -0.04668 -0.01250 0.02455 133 2PX 0.01077 -0.00107 0.03651 -0.10077 0.04725 134 2PY -0.02878 0.00089 -0.09610 -0.16279 0.06626 135 2PZ 0.00002 0.12491 0.00269 0.00013 -0.00016 136 3S -0.12459 0.00857 -0.33391 0.29343 -0.47913 137 3PX 0.07064 -0.00130 -0.17698 0.12087 -0.43772 138 3PY 0.00835 0.00211 -0.02539 -0.37153 0.26809 139 3PZ -0.00024 0.26818 0.00416 0.00048 -0.00048 140 4XX 0.00299 -0.00018 0.00350 0.00049 0.01274 141 4YY -0.00351 -0.00002 -0.00291 -0.00555 0.00602 142 4ZZ 0.00032 0.00009 -0.00468 0.00234 -0.00681 143 4XY 0.00014 0.00020 -0.00349 0.01314 -0.01244 144 4XZ -0.00001 -0.00419 -0.00015 -0.00002 0.00000 145 4YZ 0.00001 0.00469 0.00009 -0.00005 -0.00003 146 18 N 1S -0.00120 0.00029 -0.01600 0.01384 -0.02273 147 2S 0.00448 -0.00111 0.04893 -0.01939 0.01741 148 2PX -0.01045 0.00109 -0.04208 0.10867 -0.06400 149 2PY 0.00981 -0.00019 0.01227 0.14199 -0.00409 150 2PZ 0.00018 -0.11868 -0.00187 -0.00026 0.00008 151 3S -0.00842 -0.00083 0.22488 -0.34929 0.64268 152 3PX -0.00832 0.00066 -0.06469 0.22482 -0.25697 153 3PY -0.00285 -0.00083 0.09800 0.12389 0.08085 154 3PZ 0.00011 -0.17851 -0.00281 -0.00072 0.00105 155 4XX 0.00107 -0.00011 0.00641 0.00341 -0.00594 156 4YY -0.00112 -0.00004 -0.00140 0.00026 -0.00611 157 4ZZ 0.00032 -0.00004 0.00050 0.00500 -0.01205 158 4XY 0.00077 0.00007 -0.00426 0.00592 -0.00598 159 4XZ -0.00001 -0.00034 -0.00007 0.00001 -0.00002 160 4YZ 0.00000 0.00167 0.00005 -0.00003 0.00005 36 37 38 39 40 V V V V V Eigenvalues -- -0.03690 -0.03557 -0.02107 -0.02013 -0.01685 1 1 C 1S 0.04687 -0.10483 0.02976 -0.02398 -0.00421 2 2S -0.08016 0.15186 -0.05973 0.04197 0.00965 3 2PX -0.18334 -0.02552 -0.13447 -0.04319 -0.12141 4 2PY 0.08939 0.07679 0.05574 -0.02375 -0.11567 5 2PZ -0.01404 -0.03385 0.08129 -0.13249 0.00831 6 3S -0.71514 1.71195 -0.42736 0.37039 0.04730 7 3PX -0.52676 -0.14469 -0.47497 -0.38954 -0.27470 8 3PY 0.17569 0.24387 0.22933 0.07434 -0.36302 9 3PZ -0.01186 0.03249 0.19194 -0.50770 0.00398 10 4XX 0.00913 -0.00157 0.01507 0.00769 -0.01171 11 4YY -0.00005 -0.01497 -0.00254 -0.00833 -0.00989 12 4ZZ 0.00215 -0.00402 -0.00212 -0.01075 0.01630 13 4XY -0.00383 -0.00491 -0.02417 -0.00854 -0.00253 14 4XZ 0.01051 -0.00079 -0.00576 0.00704 0.00556 15 4YZ 0.00141 -0.00844 -0.00213 0.01480 -0.00596 16 2 H 1S 0.02668 -0.00839 0.10974 0.05128 -0.03622 17 2S 0.96974 -0.40555 0.91181 0.23891 0.02766 18 3PX 0.00824 -0.00207 0.00531 -0.00113 0.00016 19 3PY -0.00107 0.00382 -0.00320 0.00179 -0.00088 20 3PZ 0.00863 0.00250 -0.00069 -0.00241 0.00496 21 3 H 1S 0.00790 -0.05340 -0.05348 -0.02226 -0.04320 22 2S -0.02435 -0.68165 -0.17973 -0.39440 -0.64361 23 3PX -0.00293 0.00002 -0.00431 -0.00244 0.00350 24 3PY 0.00135 0.00611 0.00625 0.00533 0.00309 25 3PZ -0.00499 0.00392 0.00353 -0.00978 -0.00280 26 4 H 1S 0.01407 0.00347 -0.00452 -0.08017 0.06008 27 2S 0.09562 -0.85502 0.19707 -0.74429 0.32810 28 3PX -0.00733 -0.00028 -0.00530 -0.00760 -0.00257 29 3PY -0.00147 -0.00521 0.00339 -0.00472 -0.00437 30 3PZ -0.00074 0.00364 -0.00033 0.00114 -0.00538 31 5 C 1S -0.00348 -0.00042 -0.00241 0.01184 0.07426 32 2S -0.02448 0.00169 0.00285 0.03899 -0.13520 33 2PX -0.01252 -0.00105 0.00444 0.08449 -0.18871 34 2PY 0.14193 -0.00338 -0.00299 0.05348 0.08723 35 2PZ -0.00505 -0.12583 0.18468 0.00385 0.00301 36 3S 0.40084 -0.00457 0.04272 -0.56100 -0.96395 37 3PX 0.45346 -0.01850 0.02583 -0.21529 -0.57492 38 3PY 0.30005 -0.00477 -0.02328 0.59499 0.38176 39 3PZ -0.00916 -0.24578 0.53364 0.00712 0.00592 40 4XX -0.00968 0.00043 -0.00083 -0.00306 0.02770 41 4YY 0.00835 -0.00050 -0.00067 0.01775 0.00358 42 4ZZ -0.01016 0.00027 0.00099 -0.00969 -0.01835 43 4XY 0.00584 -0.00029 0.00059 -0.00066 -0.01882 44 4XZ -0.00035 -0.00963 -0.00943 -0.00018 -0.00022 45 4YZ -0.00047 -0.01863 -0.01993 -0.00069 -0.00041 46 6 H 1S 0.00278 0.06218 0.06427 -0.01482 -0.02834 47 2S -0.21759 -0.17874 0.62328 -0.19106 0.12478 48 3PX 0.00249 0.00618 0.00516 -0.00044 -0.00764 49 3PY 0.00347 0.00310 0.00397 0.00733 0.00656 50 3PZ 0.00495 0.00324 -0.00226 0.00379 0.00255 51 7 H 1S 0.00024 -0.06340 -0.06130 -0.01775 -0.02972 52 2S -0.20317 0.17491 -0.61646 -0.21816 0.10284 53 3PX 0.00213 -0.00643 -0.00459 -0.00063 -0.00802 54 3PY 0.00332 -0.00327 -0.00468 0.00706 0.00649 55 3PZ -0.00479 0.00339 -0.00186 -0.00396 -0.00284 56 8 C 1S -0.08735 0.00217 -0.00086 0.05602 -0.01510 57 2S 0.09807 -0.00239 0.00227 -0.10143 -0.00160 58 2PX -0.01950 0.00237 -0.00770 0.23613 0.08100 59 2PY -0.05598 0.00108 -0.00045 -0.19512 0.14506 60 2PZ -0.00408 -0.17606 -0.17856 -0.00256 -0.00559 61 3S 1.53750 -0.03882 0.00777 -0.81215 0.41235 62 3PX 0.07880 0.00362 -0.02892 0.68351 0.48347 63 3PY -0.38033 0.00963 -0.00805 -0.59651 0.58981 64 3PZ -0.00874 -0.46814 -0.77980 -0.01290 -0.02858 65 4XX -0.01933 0.00053 -0.00060 -0.00475 0.02311 66 4YY -0.00849 0.00029 0.00009 0.01287 -0.00212 67 4ZZ 0.00767 -0.00028 -0.00013 0.02064 -0.02188 68 4XY -0.00435 0.00038 -0.00113 0.00958 0.02472 69 4XZ 0.00036 0.01210 -0.00657 -0.00026 -0.00010 70 4YZ 0.00004 0.00158 0.03366 0.00081 0.00097 71 9 H 1S -0.07254 0.00265 -0.00514 0.02740 0.14191 72 2S -0.89704 0.02987 -0.03784 0.49244 0.87432 73 3PX 0.00582 -0.00015 0.00017 0.00214 -0.00692 74 3PY 0.00111 -0.00011 0.00010 -0.00992 0.00244 75 3PZ -0.00011 -0.00491 -0.01008 -0.00016 -0.00042 76 10 H 1S 0.01014 -0.00890 0.11836 0.05553 -0.07414 77 2S -0.33489 0.46650 0.86955 0.83923 -0.57114 78 3PX -0.00124 0.00661 -0.00252 0.00777 0.00698 79 3PY -0.00625 0.00172 0.00677 0.00105 0.00408 80 3PZ 0.00088 0.00307 -0.00110 0.00781 -0.00480 81 11 H 1S 0.01131 0.00787 -0.11599 0.05035 -0.08167 82 2S -0.35559 -0.45312 -0.87263 0.80038 -0.62607 83 3PX -0.00163 -0.00642 0.00170 0.00790 0.00701 84 3PY -0.00630 -0.00133 -0.00706 0.00065 0.00367 85 3PZ -0.00065 0.00315 -0.00093 -0.00783 0.00463 86 12 C 1S 0.05268 0.10277 -0.02810 -0.02505 -0.00732 87 2S -0.08856 -0.14816 0.05664 0.04418 0.01578 88 2PX -0.18278 0.03631 0.14113 -0.03727 -0.11481 89 2PY 0.08528 -0.08381 -0.04514 -0.02399 -0.12210 90 2PZ 0.01111 -0.03421 0.07686 0.13599 0.00377 91 3S -0.80975 -1.68098 0.40291 0.38541 0.09401 92 3PX -0.52229 0.17370 0.50182 -0.36825 -0.25120 93 3PY 0.16269 -0.26002 -0.20377 0.07230 -0.39004 94 3PZ 0.01137 0.03300 0.17399 0.51394 0.02593 95 4XX 0.00927 0.00085 -0.01446 0.00712 -0.01310 96 4YY 0.00073 0.01459 0.00351 -0.00849 -0.00966 97 4ZZ 0.00239 0.00462 0.00144 -0.01041 0.01637 98 4XY -0.00387 0.00507 0.02454 -0.00746 -0.00149 99 4XZ -0.01043 -0.00033 -0.00546 -0.00715 -0.00588 100 4YZ -0.00189 -0.00824 -0.00189 -0.01494 0.00593 101 13 H 1S 0.02779 0.00618 -0.10880 0.04644 -0.04331 102 2S 0.99707 0.34974 -0.91079 0.19959 -0.03669 103 3PX 0.00837 0.00157 -0.00517 -0.00134 -0.00033 104 3PY -0.00142 -0.00376 0.00315 0.00198 -0.00089 105 3PZ -0.00842 0.00297 -0.00060 0.00235 -0.00484 106 14 H 1S 0.01380 -0.00216 0.00382 -0.08009 0.05993 107 2S 0.14119 0.86314 -0.18731 -0.75239 0.29995 108 3PX -0.00734 0.00065 0.00574 -0.00735 -0.00228 109 3PY -0.00118 0.00525 -0.00290 -0.00485 -0.00476 110 3PZ 0.00094 0.00369 -0.00060 -0.00112 0.00539 111 15 H 1S 0.01020 0.05172 0.05727 -0.01949 -0.04227 112 2S 0.00953 0.67997 0.23608 -0.38147 -0.65733 113 3PX -0.00295 0.00013 0.00414 -0.00230 0.00396 114 3PY 0.00111 -0.00615 -0.00657 0.00516 0.00272 115 3PZ 0.00518 0.00365 0.00306 0.00986 0.00308 116 16 N 1S 0.00148 0.00009 0.00054 -0.00714 -0.01611 117 2S -0.00527 -0.00007 -0.00069 0.00248 0.02614 118 2PX 0.21991 -0.00583 -0.00684 0.20508 0.07495 119 2PY -0.04284 0.00087 0.00503 -0.10734 -0.05927 120 2PZ 0.00838 0.27538 0.07001 0.00244 0.00574 121 3S -0.03933 -0.00060 -0.00848 0.15242 0.21277 122 3PX 0.71968 -0.01943 -0.02431 0.72589 0.29561 123 3PY -0.09605 0.00231 0.01802 -0.35742 -0.25901 124 3PZ 0.02302 0.77365 0.24911 0.00880 0.01812 125 4XX 0.01109 -0.00036 0.00038 0.01020 -0.02380 126 4YY -0.01113 0.00085 -0.00070 -0.01772 0.03228 127 4ZZ -0.00263 -0.00034 0.00070 0.00071 -0.01932 128 4XY -0.00149 0.00003 0.00061 -0.00345 -0.00951 129 4XZ 0.00008 0.00755 0.04094 0.00098 0.00101 130 4YZ 0.00054 0.01715 0.00446 0.00022 -0.00017 131 17 C 1S 0.01148 -0.00066 0.00296 -0.00625 -0.08336 132 2S -0.06659 0.00254 -0.00389 0.00831 0.10534 133 2PX 0.03082 -0.00107 0.00631 -0.02953 -0.18280 134 2PY 0.00052 0.00105 -0.00125 -0.01692 0.03191 135 2PZ 0.00098 0.04509 -0.03254 -0.00057 -0.00061 136 3S 0.24455 -0.00323 -0.04949 0.13710 1.51016 137 3PX 0.59472 -0.02089 0.02670 -0.63616 -0.22087 138 3PY -0.40502 0.01447 -0.00836 0.14380 0.01631 139 3PZ 0.00452 0.13276 -0.20409 -0.00466 -0.00825 140 4XX -0.00221 -0.00003 0.00037 0.01081 -0.01419 141 4YY 0.00589 -0.00015 -0.00007 0.00253 0.00036 142 4ZZ -0.00347 0.00015 0.00000 -0.00884 0.00425 143 4XY 0.01447 -0.00040 -0.00047 -0.00206 0.01752 144 4XZ -0.00015 -0.00286 0.00043 0.00001 0.00019 145 4YZ -0.00019 -0.00351 -0.00032 -0.00009 0.00008 146 18 N 1S 0.02284 -0.00065 -0.00073 -0.00908 0.03530 147 2S -0.03664 0.00078 0.00291 -0.01146 -0.08815 148 2PX 0.05567 -0.00165 -0.00412 0.01159 0.13930 149 2PY 0.07554 -0.00309 0.00201 0.03017 -0.04093 150 2PZ -0.00244 -0.07170 0.09862 0.00171 0.00313 151 3S -0.68048 0.02239 -0.00463 0.48226 -0.40869 152 3PX 0.23515 -0.00774 -0.00388 -0.09290 0.27391 153 3PY -0.07128 0.00164 -0.00058 0.13946 -0.08109 154 3PZ -0.00337 -0.08103 0.10956 0.00298 0.00355 155 4XX -0.00365 0.00005 0.00032 -0.00706 -0.00525 156 4YY 0.00815 -0.00027 0.00017 -0.00564 0.00217 157 4ZZ 0.00399 -0.00014 -0.00001 -0.00752 0.00695 158 4XY 0.00729 -0.00025 -0.00014 -0.00054 0.00872 159 4XZ 0.00000 -0.00136 0.00146 -0.00001 0.00007 160 4YZ -0.00010 -0.00165 0.00403 0.00009 0.00015 41 42 43 44 45 V V V V V Eigenvalues -- 0.00427 0.01280 0.02376 0.03356 0.03897 1 1 C 1S 0.02205 -0.01083 0.00468 -0.00860 -0.00045 2 2S -0.04742 -0.00212 -0.00091 0.01534 -0.00202 3 2PX 0.14362 0.00077 -0.05490 0.20841 0.13128 4 2PY 0.19400 -0.04126 -0.19086 -0.13797 0.00057 5 2PZ 0.13693 0.10656 0.20643 0.03172 -0.01429 6 3S -0.34489 0.26424 -0.11901 0.15713 0.01385 7 3PX 0.38473 -0.06621 -0.24098 0.66886 0.47220 8 3PY 0.71901 -0.21213 -0.55422 -0.42262 -0.00318 9 3PZ 0.35471 0.50708 0.58506 0.10104 -0.06247 10 4XX 0.01856 -0.00671 -0.00370 -0.01119 -0.00229 11 4YY 0.00090 0.00646 0.00078 0.00235 -0.00049 12 4ZZ -0.00588 -0.00135 0.00668 0.00537 0.00073 13 4XY 0.01498 -0.00065 -0.00700 0.00966 0.00803 14 4XZ 0.00291 0.01206 0.00141 -0.00129 0.00140 15 4YZ -0.01038 -0.01042 -0.00964 0.00103 0.00090 16 2 H 1S 0.00597 -0.01995 0.00829 -0.08758 -0.05026 17 2S 0.08522 -0.23517 -0.06565 -1.14189 -0.57081 18 3PX 0.00490 -0.00120 -0.00389 -0.00573 0.00209 19 3PY 0.00797 -0.00099 -0.00414 0.00134 0.00685 20 3PZ 0.00516 0.00992 0.00500 0.00165 0.00003 21 3 H 1S 0.09673 0.00114 -0.05316 0.02191 0.04186 22 2S 1.14804 -0.26553 -0.71894 0.25855 0.48262 23 3PX -0.00931 0.00289 0.00403 0.00360 0.00225 24 3PY 0.00016 -0.00358 0.00007 -0.00538 -0.00552 25 3PZ 0.00290 0.00064 0.00599 -0.00023 -0.00026 26 4 H 1S 0.00202 0.05288 0.07764 0.02542 0.00136 27 2S 0.04011 0.54242 1.12802 0.44975 -0.01474 28 3PX 0.00419 -0.00488 -0.00395 0.00840 0.00068 29 3PY 0.00743 0.00324 0.00329 -0.00111 -0.00089 30 3PZ 0.00144 0.00016 -0.00510 -0.00346 -0.00066 31 5 C 1S -0.00138 0.02864 0.00007 -0.00072 0.03636 32 2S 0.00153 0.00213 -0.00022 0.00161 -0.10600 33 2PX -0.00472 0.33825 -0.00073 0.00304 -0.30051 34 2PY -0.00402 0.29650 0.00172 -0.00573 0.28417 35 2PZ -0.12340 -0.00090 -0.29251 0.21640 0.00642 36 3S 0.02488 -0.75443 -0.00082 0.00896 -0.17841 37 3PX -0.00674 0.56969 -0.00234 0.00998 -0.72940 38 3PY -0.01575 0.91198 0.00352 -0.01528 0.71405 39 3PZ -0.46426 -0.00596 -0.83351 0.54773 0.01841 40 4XX -0.00024 -0.00578 0.00002 -0.00015 0.01769 41 4YY -0.00020 0.01752 0.00011 -0.00020 0.00179 42 4ZZ 0.00026 -0.01380 -0.00021 0.00043 -0.02076 43 4XY 0.00005 0.00901 -0.00003 0.00016 -0.01528 44 4XZ 0.00838 0.00013 0.00148 -0.00534 -0.00028 45 4YZ 0.00629 -0.00023 0.00424 -0.00181 -0.00008 46 6 H 1S -0.00728 -0.00684 -0.03806 0.01217 -0.04739 47 2S -0.43263 -0.28814 -0.90076 0.61901 -0.44960 48 3PX -0.00055 0.01079 -0.00075 0.00427 -0.00949 49 3PY -0.00453 0.00766 -0.00696 0.00229 0.00562 50 3PZ -0.00057 0.00593 0.00106 -0.00370 0.00792 51 7 H 1S 0.00764 -0.00746 0.03739 -0.01062 -0.04718 52 2S 0.42717 -0.28856 0.88731 -0.59722 -0.49933 53 3PX 0.00030 0.01084 0.00069 -0.00408 -0.00982 54 3PY 0.00418 0.00761 0.00706 -0.00262 0.00528 55 3PZ -0.00053 -0.00603 0.00079 -0.00330 -0.00821 56 8 C 1S -0.00038 0.03456 0.00011 -0.00012 -0.00259 57 2S 0.00048 -0.02337 -0.00003 0.00021 -0.01281 58 2PX -0.00114 0.00943 -0.00163 0.00372 -0.17424 59 2PY -0.00383 -0.01038 -0.00329 0.00349 -0.25371 60 2PZ -0.06444 -0.00230 -0.05562 -0.28883 -0.00351 61 3S 0.00404 -0.59200 -0.00219 0.00068 0.13955 62 3PX -0.00102 -0.31855 -0.00609 0.01105 -0.36318 63 3PY -0.01226 -0.15099 -0.01023 0.01047 -0.65636 64 3PZ -0.44211 -0.00984 -0.25354 -0.71951 -0.00587 65 4XX -0.00071 0.02430 -0.00001 -0.00010 0.00092 66 4YY 0.00028 -0.01418 -0.00003 0.00023 -0.00532 67 4ZZ 0.00025 0.00444 0.00007 -0.00020 0.00261 68 4XY -0.00013 -0.00466 -0.00011 0.00011 -0.00358 69 4XZ 0.01500 0.00024 0.00287 -0.00368 -0.00021 70 4YZ 0.00378 0.00022 0.00555 0.00744 0.00016 71 9 H 1S -0.00206 0.00947 -0.00089 0.00109 -0.04313 72 2S -0.01612 0.01475 -0.01324 0.02237 -1.07231 73 3PX 0.00029 -0.00974 0.00004 -0.00005 0.00523 74 3PY -0.00017 0.00492 0.00004 -0.00013 0.00441 75 3PZ -0.01047 -0.00023 0.00000 -0.00513 -0.00005 76 10 H 1S 0.02411 -0.00639 0.02698 0.04431 0.01582 77 2S 0.37435 0.29537 0.25825 0.86156 0.48182 78 3PX 0.00485 -0.00162 0.00217 -0.00225 -0.00420 79 3PY 0.00180 -0.00355 0.00506 0.00550 -0.00187 80 3PZ -0.00107 0.00319 -0.00217 0.00249 0.00508 81 11 H 1S -0.02157 -0.00764 -0.02620 -0.04509 0.01472 82 2S -0.36096 0.27556 -0.24350 -0.88403 0.45667 83 3PX -0.00498 -0.00170 -0.00229 0.00243 -0.00396 84 3PY -0.00183 -0.00366 -0.00518 -0.00535 -0.00202 85 3PZ -0.00116 -0.00315 -0.00226 0.00279 -0.00492 86 12 C 1S -0.02162 -0.01140 -0.00472 0.00866 0.00004 87 2S 0.04718 -0.00092 0.00078 -0.01511 -0.00251 88 2PX -0.13842 -0.00632 0.05819 -0.21357 0.12542 89 2PY -0.18928 -0.04807 0.19335 0.13835 0.00465 90 2PZ 0.14249 -0.10328 0.20367 0.03002 0.01089 91 3S 0.33609 0.27273 0.12064 -0.15937 0.00340 92 3PX -0.36942 -0.08497 0.25088 -0.68611 0.44823 93 3PY -0.70158 -0.23765 0.56078 0.42473 0.01038 94 3PZ 0.37848 -0.49745 0.57578 0.09745 0.05353 95 4XX -0.01819 -0.00710 0.00364 0.01131 -0.00179 96 4YY -0.00116 0.00659 -0.00089 -0.00240 -0.00053 97 4ZZ 0.00591 -0.00145 -0.00651 -0.00535 0.00063 98 4XY -0.01472 -0.00136 0.00721 -0.00997 0.00773 99 4XZ 0.00347 -0.01199 0.00129 -0.00093 -0.00164 100 4YZ -0.01077 0.01007 -0.00964 0.00090 -0.00047 101 13 H 1S -0.00540 -0.01937 -0.00931 0.08954 -0.04693 102 2S -0.09016 -0.22569 0.05099 1.16431 -0.53139 103 3PX -0.00490 -0.00125 0.00388 0.00567 0.00221 104 3PY -0.00776 -0.00136 0.00432 -0.00157 0.00682 105 3PZ 0.00569 -0.00978 0.00494 0.00178 -0.00021 106 14 H 1S -0.00471 0.05299 -0.07735 -0.02592 0.00217 107 2S -0.06218 0.54406 -1.12426 -0.45429 -0.01208 108 3PX -0.00398 -0.00512 0.00397 -0.00836 0.00036 109 3PY -0.00746 0.00304 -0.00332 0.00106 -0.00070 110 3PZ 0.00146 -0.00015 -0.00505 -0.00352 0.00062 111 15 H 1S -0.09547 -0.00214 0.05411 -0.02365 0.04111 112 2S -1.11854 -0.30736 0.73066 -0.27571 0.47368 113 3PX 0.00917 0.00318 -0.00400 -0.00370 0.00207 114 3PY -0.00017 -0.00352 -0.00017 0.00563 -0.00535 115 3PZ 0.00287 -0.00056 0.00593 -0.00030 0.00018 116 16 N 1S 0.00078 -0.03992 -0.00013 0.00038 -0.00905 117 2S -0.00119 0.06347 0.00026 -0.00068 0.01745 118 2PX -0.00227 0.09043 0.00004 -0.00059 0.01213 119 2PY -0.00369 0.34654 0.00160 -0.00245 -0.00007 120 2PZ 0.27758 0.00138 0.06529 -0.07822 -0.00366 121 3S -0.01172 0.61392 0.00189 -0.00510 0.09448 122 3PX -0.01041 0.43303 0.00038 -0.00351 0.08320 123 3PY -0.00876 0.93266 0.00418 -0.00506 -0.08035 124 3PZ 0.75527 0.00432 0.15039 -0.18090 -0.00810 125 4XX 0.00059 -0.01519 -0.00001 0.00015 -0.00843 126 4YY -0.00019 -0.00493 -0.00001 0.00002 0.00439 127 4ZZ 0.00012 -0.00390 -0.00003 0.00005 -0.00213 128 4XY 0.00032 -0.02684 -0.00012 0.00025 -0.00456 129 4XZ -0.02098 -0.00015 0.00007 0.00159 0.00026 130 4YZ 0.00308 -0.00002 0.00279 -0.00080 -0.00009 131 17 C 1S 0.00018 0.00825 -0.00065 0.00169 -0.09649 132 2S -0.00033 0.00477 0.00086 -0.00209 0.11640 133 2PX 0.00347 -0.13284 -0.00116 0.00354 -0.17052 134 2PY 0.00468 -0.28127 -0.00046 0.00092 0.03916 135 2PZ 0.21440 0.00446 0.05837 -0.09041 -0.00562 136 3S -0.00438 -0.35694 0.00823 -0.02712 1.85735 137 3PX 0.00942 -0.72409 -0.00615 0.01170 -0.12476 138 3PY 0.00644 -0.27801 0.00158 -0.00085 -0.07782 139 3PZ 0.27916 0.00502 0.27474 -0.23129 -0.01541 140 4XX -0.00019 0.01105 -0.00025 0.00038 -0.02574 141 4YY 0.00000 0.00536 0.00002 -0.00014 0.00504 142 4ZZ 0.00012 -0.01134 0.00010 -0.00003 0.00961 143 4XY 0.00001 -0.00536 0.00016 -0.00046 0.02053 144 4XZ 0.00129 -0.00011 0.00292 -0.01027 -0.00013 145 4YZ 0.01174 -0.00003 -0.00080 -0.00817 -0.00027 146 18 N 1S 0.00004 -0.01931 0.00013 -0.00058 0.04388 147 2S -0.00009 0.02737 -0.00052 0.00201 -0.09553 148 2PX -0.00191 0.06247 0.00091 -0.00317 0.14769 149 2PY -0.00313 0.18563 -0.00054 -0.00006 -0.08770 150 2PZ -0.11733 -0.00281 -0.07946 0.01443 0.00319 151 3S -0.00214 0.55717 0.00215 0.00110 -0.65859 152 3PX -0.00288 -0.02962 0.00048 -0.00397 0.38024 153 3PY -0.00553 0.40950 0.00071 -0.00111 -0.12898 154 3PZ -0.19412 -0.00297 -0.13099 0.12372 0.00721 155 4XX -0.00013 0.00744 0.00003 0.00005 -0.00185 156 4YY 0.00013 -0.01258 -0.00006 0.00006 0.00543 157 4ZZ 0.00002 -0.00665 0.00001 0.00004 0.01162 158 4XY -0.00012 0.00201 -0.00002 -0.00015 0.00686 159 4XZ -0.00602 -0.00023 -0.00074 -0.00174 0.00014 160 4YZ 0.00662 0.00005 0.00012 -0.00769 -0.00025 46 47 48 49 50 V V V V V Eigenvalues -- 0.17190 0.27890 0.27962 0.28839 0.29385 1 1 C 1S 0.01463 0.00337 -0.00338 -0.00011 -0.00352 2 2S 0.02895 0.11634 -0.17523 -0.01553 -0.12919 3 2PX 0.02984 0.00689 0.23843 0.25192 -0.28978 4 2PY 0.17661 -0.14139 -0.30142 -0.03963 -0.28511 5 2PZ 0.04032 0.43229 -0.27397 -0.04220 -0.19448 6 3S -0.47774 -0.45583 0.70200 0.08443 0.42284 7 3PX -0.22387 0.00129 -0.35388 -0.47321 0.43011 8 3PY -0.01768 0.14936 0.57205 0.00963 0.50914 9 3PZ -0.11159 -0.73601 0.53077 0.09711 0.37299 10 4XX 0.00209 0.04793 0.00945 0.00879 0.00195 11 4YY 0.01345 0.01738 0.00500 -0.01263 0.00454 12 4ZZ -0.00592 -0.04944 -0.03325 0.00190 -0.02878 13 4XY -0.01386 0.00484 -0.02830 -0.05694 0.04125 14 4XZ -0.00036 -0.00631 0.00636 -0.02215 -0.01292 15 4YZ -0.00337 0.04114 0.01961 -0.00064 0.00255 16 2 H 1S 0.05656 0.11698 0.18787 0.18060 -0.07741 17 2S 0.39629 0.02917 -0.09603 -0.01110 -0.03525 18 3PX -0.00306 0.00306 -0.01474 -0.01371 0.01344 19 3PY -0.00791 0.01143 0.00276 -0.00345 0.00405 20 3PZ 0.00052 -0.01277 -0.00395 -0.00396 -0.01004 21 3 H 1S -0.03800 0.11476 -0.02617 -0.18065 0.23049 22 2S 0.17361 0.00931 -0.04628 -0.05057 -0.07039 23 3PX -0.00528 -0.00633 -0.00560 -0.01073 0.01587 24 3PY -0.00552 0.01394 0.00179 0.00556 0.00873 25 3PZ 0.00039 -0.00903 -0.01238 0.00459 0.00221 26 4 H 1S 0.01859 -0.30142 -0.07524 0.00512 -0.05144 27 2S -0.03439 0.11445 -0.07431 0.02282 -0.01352 28 3PX -0.00299 -0.00065 -0.01134 -0.01346 0.01472 29 3PY 0.00422 0.01670 0.00170 -0.00298 0.00252 30 3PZ 0.00626 -0.00752 0.00456 -0.00239 0.00131 31 5 C 1S 0.06849 -0.00612 -0.00004 0.01418 -0.00012 32 2S 0.13900 -0.13926 -0.00071 0.17193 0.00012 33 2PX 0.21896 0.16140 -0.00016 -0.30012 0.00312 34 2PY -0.14855 0.28882 0.00143 -0.26068 0.00128 35 2PZ 0.00119 -0.00154 0.03601 0.00189 0.19991 36 3S -3.68290 0.78575 0.00282 -0.82318 0.00209 37 3PX -2.15911 -0.28826 0.00009 0.71545 -0.00482 38 3PY 1.13983 -0.68745 -0.00390 0.71313 -0.00423 39 3PZ -0.01695 0.00420 -0.19306 -0.00394 -0.24646 40 4XX 0.03412 0.02069 -0.00007 0.01303 -0.00014 41 4YY 0.01253 -0.04215 0.00014 0.01520 0.00081 42 4ZZ -0.01044 0.00787 -0.00015 -0.00700 -0.00069 43 4XY -0.01660 0.01033 0.00017 -0.01627 0.00012 44 4XZ 0.00047 -0.00011 0.02691 0.00026 0.03124 45 4YZ -0.00054 0.00037 0.02511 0.00019 0.07750 46 6 H 1S -0.03364 0.02330 -0.05872 -0.03361 -0.20711 47 2S 0.17792 -0.02117 -0.05724 0.06725 0.08108 48 3PX -0.00545 0.00117 -0.01222 -0.00194 0.00024 49 3PY 0.01196 -0.01171 -0.00398 0.00862 -0.01561 50 3PZ -0.00193 0.00107 -0.00173 -0.00030 -0.01087 51 7 H 1S -0.03505 0.02333 0.05897 -0.03157 0.20763 52 2S 0.18385 -0.02161 0.05698 0.06633 -0.08092 53 3PX -0.00510 0.00111 0.01225 -0.00195 -0.00017 54 3PY 0.01175 -0.01172 0.00384 0.00877 0.01547 55 3PZ 0.00176 -0.00092 -0.00176 0.00010 -0.01099 56 8 C 1S -0.00632 -0.00229 -0.00001 0.00079 -0.00001 57 2S -0.03169 -0.11829 0.00010 -0.20546 0.00080 58 2PX -0.26046 -0.21657 -0.00036 -0.25673 0.00088 59 2PY -0.04771 0.21655 0.00241 0.44545 -0.00294 60 2PZ 0.00013 -0.00259 0.39981 -0.00306 -0.15954 61 3S 0.55897 0.42190 -0.00063 0.80292 -0.00271 62 3PX -0.12081 0.46573 0.00080 0.52632 -0.00202 63 3PY -0.11130 -0.30341 -0.00337 -0.86040 0.00512 64 3PZ -0.00099 0.00419 -0.63143 0.00588 0.24538 65 4XX 0.02566 0.00926 0.00005 -0.03034 0.00028 66 4YY 0.00079 -0.03147 0.00069 -0.00129 -0.00010 67 4ZZ -0.02330 0.00664 -0.00077 0.02154 -0.00013 68 4XY 0.01701 0.01080 -0.00023 -0.04422 0.00013 69 4XZ -0.00003 -0.00001 -0.02336 0.00004 -0.02532 70 4YZ -0.00005 0.00006 0.07788 0.00011 -0.01194 71 9 H 1S 0.08063 0.03185 -0.00004 -0.16934 0.00114 72 2S -0.58704 0.01532 0.00042 -0.09537 -0.00009 73 3PX -0.00042 -0.00911 0.00002 -0.00337 0.00000 74 3PY 0.00856 0.00596 -0.00013 -0.00568 0.00010 75 3PZ -0.00008 0.00001 -0.02210 0.00004 0.01090 76 10 H 1S -0.08194 0.02677 0.27011 0.13529 -0.04837 77 2S -0.13681 -0.06775 -0.04861 -0.05278 0.00121 78 3PX 0.00712 0.00172 -0.00221 -0.01259 -0.00966 79 3PY 0.00555 -0.00838 0.00382 -0.01175 0.00483 80 3PZ -0.00603 -0.00145 -0.01762 -0.00264 0.00651 81 11 H 1S -0.08273 0.02822 -0.26999 0.13507 0.04676 82 2S -0.13820 -0.06783 0.04851 -0.05263 -0.00078 83 3PX 0.00714 0.00170 0.00227 -0.01253 0.00979 84 3PY 0.00560 -0.00834 -0.00405 -0.01176 -0.00460 85 3PZ 0.00598 0.00164 -0.01758 0.00274 0.00662 86 12 C 1S 0.01466 0.00335 0.00337 -0.00008 0.00352 87 2S 0.02862 0.11562 0.17568 -0.01402 0.12978 88 2PX 0.02819 0.00965 -0.23834 0.25373 0.28874 89 2PY 0.17563 -0.14757 0.29691 -0.03626 0.28505 90 2PZ -0.04224 -0.42943 -0.28036 0.04119 -0.19743 91 3S -0.47774 -0.45281 -0.70350 0.07927 -0.42508 92 3PX -0.22342 -0.00321 0.35398 -0.47550 -0.42903 93 3PY -0.01798 0.16031 -0.56399 0.00327 -0.50773 94 3PZ 0.11403 0.73204 0.54208 -0.09459 0.37848 95 4XX 0.00219 0.04796 -0.00923 0.00860 -0.00212 96 4YY 0.01337 0.01655 -0.00455 -0.01265 -0.00420 97 4ZZ -0.00600 -0.04871 0.03262 0.00233 0.02867 98 4XY -0.01375 0.00482 0.02855 -0.05693 -0.04110 99 4XZ 0.00057 0.00653 0.00587 0.02275 -0.01272 100 4YZ 0.00298 -0.04212 0.01997 0.00078 0.00298 101 13 H 1S 0.05617 0.11809 -0.18781 0.18070 0.07595 102 2S 0.39529 0.02888 0.09586 -0.01061 0.03657 103 3PX -0.00295 0.00294 0.01480 -0.01381 -0.01335 104 3PY -0.00790 0.01160 -0.00270 -0.00344 -0.00427 105 3PZ -0.00039 0.01266 -0.00381 0.00386 -0.01007 106 14 H 1S 0.01792 -0.30178 0.07353 0.00588 0.05207 107 2S -0.03454 0.11398 0.07471 0.02327 0.01351 108 3PX -0.00298 -0.00073 0.01137 -0.01355 -0.01464 109 3PY 0.00407 0.01679 -0.00156 -0.00298 -0.00247 110 3PZ -0.00628 0.00729 0.00467 0.00242 0.00119 111 15 H 1S -0.03778 0.11435 0.02746 -0.18240 -0.22990 112 2S 0.17118 0.00910 0.04645 -0.04968 0.07033 113 3PX -0.00525 -0.00641 0.00564 -0.01082 -0.01582 114 3PY -0.00546 0.01404 -0.00186 0.00542 -0.00883 115 3PZ -0.00034 0.00891 -0.01227 -0.00470 0.00226 116 16 N 1S -0.00762 0.00163 0.00003 -0.01063 0.00005 117 2S 0.00345 0.02872 -0.00013 0.06580 -0.00028 118 2PX -0.00718 0.02709 0.00043 -0.16172 0.00076 119 2PY 0.05107 0.11141 -0.00068 0.02877 0.00005 120 2PZ 0.00017 -0.00038 -0.12953 -0.00068 -0.03406 121 3S 0.24943 -0.18511 0.00000 -0.08535 0.00050 122 3PX 0.33801 -0.07543 -0.00274 0.97224 -0.00393 123 3PY -0.18036 -0.66971 0.00293 0.22051 0.00049 124 3PZ 0.00389 0.00219 0.72583 0.00215 0.31512 125 4XX -0.02524 -0.08406 -0.00015 -0.01078 -0.00003 126 4YY -0.00670 0.00058 -0.00107 0.02085 -0.00098 127 4ZZ 0.03263 0.09482 0.00123 -0.00452 0.00099 128 4XY 0.00555 -0.00814 0.00009 0.10327 -0.00039 129 4XZ -0.00009 -0.00030 0.01346 -0.00064 -0.00884 130 4YZ 0.00020 0.00084 -0.10260 -0.00046 -0.08185 131 17 C 1S -0.03479 -0.00262 -0.00002 -0.01348 0.00013 132 2S 0.23662 0.05315 -0.00069 0.09955 0.00100 133 2PX -0.14698 -0.01556 0.00022 -0.16603 0.00076 134 2PY 0.17990 -0.00281 -0.00026 -0.26018 0.00318 135 2PZ -0.00159 0.00034 -0.13050 0.00341 0.47292 136 3S -0.87203 -0.09495 -0.00122 0.06627 -0.00529 137 3PX -4.26464 0.35701 -0.00019 0.09294 -0.00213 138 3PY 2.09503 -0.01936 0.00123 -0.02794 0.00011 139 3PZ -0.00237 -0.00030 0.18233 -0.00188 -0.27258 140 4XX 0.04216 -0.01999 -0.00032 0.00599 0.00048 141 4YY 0.00958 0.00125 -0.00006 0.00514 0.00027 142 4ZZ -0.00780 0.01445 0.00006 0.00129 -0.00020 143 4XY -0.02037 -0.01951 0.00004 0.01685 -0.00023 144 4XZ 0.00014 0.00013 -0.00378 0.00000 0.02015 145 4YZ -0.00011 0.00006 -0.00011 0.00009 0.02164 146 18 N 1S -0.09634 0.00394 -0.00001 0.00714 -0.00019 147 2S 0.02075 0.01221 -0.00005 0.00094 -0.00030 148 2PX 0.00862 -0.00738 0.00002 -0.00025 0.00038 149 2PY 0.00762 0.00136 -0.00037 -0.05209 0.00083 150 2PZ 0.00006 0.00044 -0.02441 -0.00006 0.02934 151 3S 4.30523 -0.24509 0.00127 -0.14777 0.00488 152 3PX -1.40214 0.05772 -0.00060 0.12116 -0.00332 153 3PY 0.73487 -0.06744 0.00020 0.06540 0.00034 154 3PZ 0.00727 -0.00073 -0.01219 -0.00048 -0.07717 155 4XX -0.01781 0.00321 0.00009 0.02381 -0.00053 156 4YY -0.03686 0.00253 -0.00003 -0.01232 -0.00001 157 4ZZ -0.05536 0.00687 -0.00003 0.00390 -0.00002 158 4XY -0.02678 -0.00080 -0.00010 0.01181 0.00002 159 4XZ -0.00007 0.00003 0.00729 -0.00031 -0.03139 160 4YZ 0.00004 0.00006 -0.00633 0.00003 0.02184 51 52 53 54 55 V V V V V Eigenvalues -- 0.34988 0.36055 0.39382 0.41904 0.44270 1 1 C 1S -0.02112 0.01339 -0.00263 0.01743 0.00079 2 2S 0.19246 -0.04831 0.02294 -0.03229 -0.03810 3 2PX -0.02164 -0.03056 0.03377 -0.08628 -0.35471 4 2PY 0.36145 -0.08894 -0.26307 0.03934 -0.01922 5 2PZ 0.28304 -0.29616 0.09390 -0.29433 0.00783 6 3S -0.34144 0.16119 -0.30470 -0.50840 0.01396 7 3PX 0.12329 0.22175 0.02753 0.06328 0.87545 8 3PY -0.66195 0.03949 0.61044 -0.07458 0.07388 9 3PZ -0.46664 0.40649 -0.27265 0.82101 -0.04711 10 4XX -0.02657 -0.02429 0.03057 0.00552 0.00399 11 4YY 0.02296 0.02682 -0.03760 0.03047 -0.00724 12 4ZZ -0.00575 0.02097 -0.01212 -0.04063 -0.00634 13 4XY -0.00830 -0.00309 0.00842 0.01042 0.00083 14 4XZ -0.00812 -0.01545 0.00358 -0.00321 -0.02766 15 4YZ -0.01400 0.00692 -0.02663 -0.03791 -0.00480 16 2 H 1S -0.11731 -0.03051 0.06527 0.11344 -0.06266 17 2S -0.05757 -0.15678 0.00972 0.21967 -0.33220 18 3PX -0.00444 -0.00086 0.00872 0.00770 0.02301 19 3PY -0.01202 -0.01073 0.03241 -0.01962 -0.00752 20 3PZ -0.00152 -0.00628 0.01803 0.00146 -0.00523 21 3 H 1S -0.11699 -0.00443 0.13346 0.18755 0.06069 22 2S 0.01292 0.04389 0.28497 0.03566 0.34110 23 3PX 0.00514 0.00877 0.00000 -0.00360 0.01845 24 3PY -0.00889 -0.00575 0.01260 -0.01415 0.01429 25 3PZ 0.00648 0.00667 -0.00485 0.00761 0.00638 26 4 H 1S 0.00357 0.08164 0.03195 0.20007 -0.00789 27 2S 0.02429 -0.01758 -0.15137 0.43046 -0.00811 28 3PX 0.00165 0.00630 -0.00475 0.00881 0.01269 29 3PY 0.00140 -0.00101 0.00339 0.01059 0.00006 30 3PZ 0.01052 0.00862 -0.02544 0.02115 -0.00122 31 5 C 1S -0.04749 -0.01668 -0.01749 -0.00010 -0.01028 32 2S 0.09673 -0.08507 0.16900 -0.00008 0.00656 33 2PX 0.07634 0.46001 0.09356 -0.00152 -0.39424 34 2PY -0.24884 0.15278 -0.53377 -0.00053 0.00632 35 2PZ 0.00121 -0.00056 0.00324 0.01063 -0.00095 36 3S 1.65868 2.10168 0.12067 -0.00110 -0.92167 37 3PX 0.80977 0.21635 0.04720 0.00177 0.37005 38 3PY -0.26587 -1.01114 1.68845 0.00308 0.51115 39 3PZ 0.00578 0.00899 -0.00840 -0.03472 -0.00364 40 4XX 0.00815 0.04467 -0.01688 0.00010 0.00825 41 4YY -0.01094 -0.01950 0.04977 0.00024 0.00992 42 4ZZ -0.02267 -0.00596 -0.03197 -0.00035 -0.02488 43 4XY -0.01434 0.02590 0.01430 0.00015 0.03997 44 4XZ -0.00007 -0.00024 -0.00013 0.01409 0.00011 45 4YZ -0.00008 0.00019 -0.00050 0.01339 -0.00046 46 6 H 1S -0.10188 -0.02838 -0.20071 -0.00486 -0.18589 47 2S -0.00050 0.02127 -0.46527 0.10658 -0.11239 48 3PX 0.00201 -0.00222 -0.00181 -0.02264 0.01531 49 3PY 0.00406 -0.00548 0.02569 0.00377 -0.00856 50 3PZ 0.00518 0.00002 0.00439 0.00275 0.01713 51 7 H 1S -0.10188 -0.02827 -0.20016 0.00225 -0.18730 52 2S -0.00261 0.01931 -0.46685 -0.10846 -0.10922 53 3PX 0.00175 -0.00246 -0.00202 0.02273 0.01548 54 3PY 0.00405 -0.00541 0.02576 -0.00373 -0.00885 55 3PZ -0.00518 0.00009 -0.00473 0.00267 -0.01696 56 8 C 1S -0.00830 0.02460 0.00344 0.00007 0.01995 57 2S -0.00111 -0.16629 -0.07214 -0.00031 -0.05539 58 2PX -0.05914 -0.60704 -0.11919 -0.00072 -0.28680 59 2PY -0.21715 0.09446 -0.18969 -0.00248 0.00012 60 2PZ 0.00191 -0.00080 0.00127 -0.35592 0.00000 61 3S -0.05940 0.09742 0.61786 -0.00034 -0.34279 62 3PX 0.43952 1.20927 0.36768 0.00218 0.79438 63 3PY 0.27649 -0.06745 0.41677 0.00614 -0.03782 64 3PZ -0.00222 0.00102 -0.00273 0.87452 0.00023 65 4XX 0.00429 0.01094 0.03592 0.00007 -0.02367 66 4YY 0.00347 0.01846 0.02453 -0.00005 0.02254 67 4ZZ -0.02291 -0.01882 -0.03397 0.00003 0.00841 68 4XY 0.04171 0.02332 -0.03238 -0.00013 0.02306 69 4XZ -0.00012 -0.00002 0.00035 -0.03916 -0.00011 70 4YZ -0.00002 -0.00012 -0.00038 -0.01705 -0.00003 71 9 H 1S 0.21009 0.27030 0.01357 0.00082 0.20731 72 2S 0.13780 0.22235 0.13468 0.00173 0.36713 73 3PX 0.00794 0.01279 0.00796 0.00003 0.00497 74 3PY 0.00274 0.00358 0.01465 0.00013 -0.00140 75 3PZ -0.00004 -0.00003 -0.00010 0.01981 -0.00002 76 10 H 1S -0.02947 0.06626 -0.09412 -0.07126 0.16300 77 2S 0.10075 0.04948 -0.18508 -0.28624 0.10982 78 3PX 0.00552 0.00480 -0.00432 -0.01805 0.00434 79 3PY 0.01312 0.01294 0.01555 0.00969 0.01289 80 3PZ -0.00002 -0.00111 -0.00140 0.02242 0.00823 81 11 H 1S -0.02992 0.06582 -0.09444 0.07196 0.16280 82 2S 0.10044 0.04914 -0.18569 0.28604 0.10909 83 3PX 0.00545 0.00473 -0.00434 0.01801 0.00427 84 3PY 0.01316 0.01298 0.01558 -0.00930 0.01281 85 3PZ -0.00020 0.00090 0.00117 0.02253 -0.00842 86 12 C 1S -0.02111 0.01341 -0.00260 -0.01747 0.00085 87 2S 0.19248 -0.04815 0.02299 0.03274 -0.03866 88 2PX -0.02177 -0.03209 0.03373 0.08521 -0.35547 89 2PY 0.35760 -0.08549 -0.26432 -0.04456 -0.01819 90 2PZ -0.28647 0.29771 -0.08989 -0.29376 -0.00763 91 3S -0.34239 0.15956 -0.30606 0.50644 0.01279 92 3PX 0.12402 0.22435 0.02783 -0.05964 0.87519 93 3PY -0.65526 0.03498 0.61401 0.08828 0.07236 94 3PZ 0.47190 -0.40858 0.26272 0.82058 0.04682 95 4XX -0.02670 -0.02444 0.03049 -0.00554 0.00408 96 4YY 0.02339 0.02682 -0.03694 -0.03134 -0.00708 97 4ZZ -0.00610 0.02110 -0.01271 0.04145 -0.00669 98 4XY -0.00805 -0.00274 0.00833 -0.01023 0.00107 99 4XZ 0.00821 0.01538 -0.00352 -0.00299 0.02771 100 4YZ 0.01375 -0.00685 0.02713 -0.03682 0.00481 101 13 H 1S -0.11770 -0.03082 0.06524 -0.11428 -0.06156 102 2S -0.05675 -0.15580 0.01046 -0.22023 -0.33223 103 3PX -0.00441 -0.00086 0.00877 -0.00767 0.02309 104 3PY -0.01203 -0.01070 0.03214 0.01969 -0.00762 105 3PZ 0.00165 0.00640 -0.01840 0.00126 0.00543 106 14 H 1S 0.00423 0.08233 0.03288 -0.19980 -0.00817 107 2S 0.02510 -0.01669 -0.15036 -0.43151 -0.00623 108 3PX 0.00177 0.00640 -0.00479 -0.00874 0.01270 109 3PY 0.00134 -0.00105 0.00373 -0.01031 0.00010 110 3PZ -0.01058 -0.00866 0.02536 0.02136 0.00107 111 15 H 1S -0.11580 -0.00353 0.13406 -0.18664 0.06104 112 2S 0.01352 0.04442 0.28576 -0.03185 0.34027 113 3PX 0.00522 0.00883 0.00002 0.00376 0.01839 114 3PY -0.00899 -0.00587 0.01261 0.01438 0.01420 115 3PZ -0.00641 -0.00663 0.00466 0.00740 -0.00648 116 16 N 1S 0.01986 -0.02087 -0.00202 0.00000 -0.00069 117 2S -0.29949 0.44019 -0.09083 -0.00005 -0.02337 118 2PX -0.01626 0.02119 -0.29192 -0.00060 -0.10481 119 2PY 0.09924 0.02693 0.14347 0.00055 0.03713 120 2PZ -0.00092 -0.00046 -0.00124 0.06514 -0.00074 121 3S 1.04876 -1.87799 0.52006 0.00018 0.14886 122 3PX 0.00438 -0.29725 0.74258 0.00039 -0.14993 123 3PY -0.32086 -0.23277 -0.63015 -0.00341 -0.06323 124 3PZ 0.00180 0.00115 0.00473 -0.36324 0.00146 125 4XX -0.09096 -0.00815 0.04864 -0.00001 -0.00441 126 4YY -0.01747 0.04160 -0.00975 -0.00066 0.00821 127 4ZZ 0.03388 0.07075 -0.06790 0.00067 -0.00811 128 4XY 0.01410 0.02861 0.03365 0.00051 0.07554 129 4XZ -0.00027 -0.00030 -0.00002 0.01197 -0.00048 130 4YZ 0.00055 0.00036 -0.00023 -0.07748 0.00008 131 17 C 1S 0.04282 0.04792 0.04132 0.00019 -0.01293 132 2S -0.05940 -0.01932 -0.30957 -0.00446 -0.39861 133 2PX -0.16259 -0.03470 0.26781 -0.00144 0.03369 134 2PY -0.39331 -0.02756 0.18208 -0.00448 -0.16851 135 2PZ 0.00169 -0.00012 0.00043 -0.65370 0.00458 136 3S 0.55938 0.29667 1.68356 -0.00305 -1.02779 137 3PX 2.43288 2.34237 0.26639 -0.00555 -1.86144 138 3PY -0.76649 -0.90862 -0.92463 0.00882 0.97355 139 3PZ 0.00102 0.00258 -0.00014 0.86773 -0.00514 140 4XX 0.04431 0.03519 0.07963 -0.00070 -0.10672 141 4YY 0.00134 0.01465 -0.01935 -0.00020 -0.01636 142 4ZZ -0.01551 -0.00460 -0.06073 -0.00027 -0.00698 143 4XY -0.03647 -0.05395 -0.02581 0.00032 0.06726 144 4XZ 0.00007 0.00010 0.00000 -0.00663 -0.00002 145 4YZ -0.00007 -0.00012 -0.00030 0.02258 -0.00011 146 18 N 1S 0.03950 0.03147 0.02425 -0.00023 -0.04988 147 2S -0.05584 -0.04971 -0.04268 0.00036 0.21679 148 2PX -0.15812 -0.11766 -0.11132 -0.00016 0.19797 149 2PY 0.00566 0.08492 0.12416 -0.00014 -0.11729 150 2PZ -0.00063 -0.00106 -0.00068 -0.16421 0.00412 151 3S -2.17109 -2.00711 -1.16636 0.00967 1.89469 152 3PX 0.82900 0.67230 0.69138 -0.00438 -1.04408 153 3PY -0.41754 -0.45660 -0.23729 0.00178 0.59003 154 3PZ -0.00393 -0.00343 -0.00185 0.01088 0.00053 155 4XX -0.01397 -0.03914 -0.05602 0.00059 0.09214 156 4YY -0.02189 -0.00264 0.01296 -0.00022 0.02131 157 4ZZ 0.01763 0.01469 0.01057 -0.00030 0.01184 158 4XY 0.05159 0.03414 0.02233 0.00003 -0.03312 159 4XZ -0.00011 0.00007 -0.00006 0.04780 -0.00038 160 4YZ -0.00005 0.00000 -0.00005 -0.01921 0.00016 56 57 58 59 60 V V V V V Eigenvalues -- 0.47135 0.49020 0.51990 0.52647 0.54759 1 1 C 1S 0.02220 0.02323 0.01044 -0.01194 0.02506 2 2S -0.06888 -0.00720 -0.14357 0.10653 -0.13563 3 2PX 0.00965 0.17774 -0.21703 -0.13093 -0.17928 4 2PY -0.22910 -0.01408 0.06456 -0.10089 -0.14212 5 2PZ -0.05989 -0.22025 -0.04826 0.09870 0.10342 6 3S -0.15667 -0.03265 0.24284 -0.44745 0.73524 7 3PX -0.11713 -0.33954 0.40702 0.50767 0.39922 8 3PY 0.73951 0.16604 -0.07358 0.20489 0.68982 9 3PZ 0.22004 0.79894 0.10938 -0.41448 0.02378 10 4XX 0.02424 -0.00707 0.02876 -0.00244 -0.00319 11 4YY 0.00103 0.00808 -0.00466 -0.04440 -0.00247 12 4ZZ -0.00444 0.05157 -0.02239 0.01766 0.07509 13 4XY -0.01857 -0.01690 -0.02634 -0.04277 0.01288 14 4XZ -0.01038 0.01576 -0.00865 -0.04166 -0.02329 15 4YZ 0.00001 -0.00531 0.00861 -0.05303 0.03044 16 2 H 1S 0.26641 0.13304 0.14760 0.06895 -0.03996 17 2S 0.34049 0.13978 -0.36115 -0.18820 -0.00591 18 3PX -0.00265 0.00008 0.02624 0.00326 0.01886 19 3PY -0.01702 0.00027 -0.01883 -0.00566 0.00075 20 3PZ -0.02570 0.01443 -0.00743 -0.01935 -0.01027 21 3 H 1S 0.09146 0.03074 0.00352 -0.24146 0.06976 22 2S 0.25594 0.08102 0.10769 0.54074 0.24624 23 3PX -0.00656 -0.01434 -0.00024 0.01191 0.00254 24 3PY 0.01064 -0.01677 0.00874 0.04492 0.01277 25 3PZ 0.00618 0.00040 0.00313 0.04935 0.00765 26 4 H 1S 0.03347 0.31268 -0.04427 0.13415 0.10899 27 2S -0.08767 0.23038 0.10005 -0.27923 -0.37225 28 3PX -0.00169 -0.01185 -0.00243 0.01169 0.01542 29 3PY 0.02048 -0.01587 0.00211 -0.00905 -0.00421 30 3PZ -0.00631 -0.02215 0.00775 -0.02469 -0.04262 31 5 C 1S -0.00697 0.00006 0.00659 0.02824 0.00001 32 2S -0.01760 0.00004 0.02771 -0.11548 0.00071 33 2PX 0.07530 0.00110 -0.02604 -0.07221 -0.00219 34 2PY 0.00661 -0.00159 0.01385 -0.05608 0.00263 35 2PZ 0.00031 -0.35832 0.00078 0.00046 0.37539 36 3S 0.14152 -0.00484 -1.00000 1.47268 -0.01269 37 3PX -0.50429 -0.00624 -0.50687 0.05646 0.00023 38 3PY -0.12991 0.00688 0.37895 -0.51952 -0.00263 39 3PZ -0.00110 0.95800 -0.00426 0.00255 -1.01317 40 4XX 0.01960 -0.00040 -0.03616 0.07739 -0.00018 41 4YY 0.00868 -0.00053 0.01128 0.04737 -0.00106 42 4ZZ -0.02514 0.00057 0.00977 -0.01066 0.00111 43 4XY 0.01830 0.00018 0.03561 0.07096 0.00050 44 4XZ 0.00012 -0.02488 0.00030 -0.00044 0.00597 45 4YZ -0.00033 -0.04323 0.00103 -0.00032 -0.09886 46 6 H 1S -0.12832 0.13469 -0.04686 0.08945 0.32567 47 2S -0.06091 0.28878 -0.07132 0.00897 -0.75817 48 3PX 0.00200 0.03496 0.00823 0.00685 0.01109 49 3PY -0.00915 0.00546 -0.00444 0.02280 0.04304 50 3PZ 0.00548 0.02412 0.00025 -0.01050 -0.02498 51 7 H 1S -0.12910 -0.13439 -0.04099 0.08944 -0.32740 52 2S -0.05896 -0.28997 -0.07554 0.00938 0.75840 53 3PX 0.00207 -0.03494 0.00946 0.00665 -0.01080 54 3PY -0.00928 -0.00528 -0.00373 0.02288 -0.04353 55 3PZ -0.00539 0.02414 -0.00033 0.01020 -0.02460 56 8 C 1S -0.02519 -0.00002 -0.00095 -0.00745 -0.00001 57 2S 0.04854 -0.00030 -0.00672 0.07462 0.00022 58 2PX 0.07092 0.00046 0.00858 -0.09503 -0.00074 59 2PY -0.29866 -0.00090 0.07284 -0.22449 0.00227 60 2PZ 0.00218 -0.19887 -0.00152 0.00077 0.36617 61 3S -0.02314 0.00069 -0.15613 -0.38873 -0.00244 62 3PX -0.44838 -0.00240 -0.17247 0.26566 0.00093 63 3PY 0.96146 0.00249 -0.19034 0.78250 -0.00663 64 3PZ -0.00721 0.56318 0.00487 -0.00316 -1.10766 65 4XX -0.02441 0.00008 -0.00501 -0.10262 -0.00025 66 4YY 0.00746 -0.00015 -0.00497 0.04577 -0.00075 67 4ZZ -0.02952 -0.00003 -0.00662 0.03481 0.00087 68 4XY 0.01301 0.00012 0.02006 -0.03549 0.00080 69 4XZ -0.00001 0.00216 -0.00074 -0.00007 0.06926 70 4YZ -0.00021 -0.01336 0.00070 -0.00019 -0.07846 71 9 H 1S -0.08408 0.00013 0.02833 -0.25662 0.00089 72 2S 0.06039 -0.00162 -0.15020 0.69546 -0.00079 73 3PX 0.02650 -0.00006 -0.00918 0.07125 -0.00007 74 3PY 0.01161 0.00003 -0.00114 -0.01878 -0.00002 75 3PZ -0.00005 0.00464 0.00004 0.00025 -0.00766 76 10 H 1S -0.20571 -0.12803 -0.00051 0.15034 -0.21806 77 2S -0.30983 -0.21723 0.08554 -0.29711 0.72781 78 3PX 0.00854 0.01693 0.00575 -0.01901 0.04473 79 3PY 0.00704 -0.00452 -0.00188 0.02126 -0.03225 80 3PZ -0.00744 0.01392 -0.00379 0.00392 -0.02464 81 11 H 1S -0.20587 0.12699 -0.00624 0.15099 0.21780 82 2S -0.31063 0.21782 0.09300 -0.29692 -0.72640 83 3PX 0.00847 -0.01690 0.00686 -0.01904 -0.04446 84 3PY 0.00714 0.00468 -0.00249 0.02124 0.03197 85 3PZ 0.00733 0.01392 0.00396 -0.00418 -0.02509 86 12 C 1S 0.02223 -0.02308 0.01120 -0.01199 -0.02484 87 2S -0.06906 0.00482 -0.14647 0.10683 0.13415 88 2PX 0.00948 -0.17815 -0.21638 -0.13131 0.17586 89 2PY -0.22767 0.01270 0.06367 -0.10191 0.14411 90 2PZ 0.06333 -0.21991 0.04848 -0.09787 0.10297 91 3S -0.15752 0.03696 0.25932 -0.44885 -0.73267 92 3PX -0.11702 0.33698 0.40581 0.50872 -0.39325 93 3PY 0.73520 -0.15864 -0.06245 0.20868 -0.68954 94 3PZ -0.23082 0.80009 -0.12140 0.41404 0.02757 95 4XX 0.02427 0.00732 0.02851 -0.00271 0.00382 96 4YY 0.00108 -0.00827 -0.00497 -0.04325 0.00319 97 4ZZ -0.00454 -0.05164 -0.01976 0.01663 -0.07616 98 4XY -0.01856 0.01678 -0.02678 -0.04236 -0.01362 99 4XZ 0.01065 0.01560 0.00901 0.04218 -0.02270 100 4YZ -0.00010 -0.00600 -0.00956 0.05382 0.02906 101 13 H 1S 0.26724 -0.13105 0.15023 0.06835 0.04274 102 2S 0.34002 -0.14235 -0.36137 -0.18886 0.00095 103 3PX -0.00267 0.00013 0.02664 0.00321 -0.01847 104 3PY -0.01680 -0.00029 -0.01874 -0.00545 -0.00119 105 3PZ 0.02587 0.01443 0.00751 0.01946 -0.01013 106 14 H 1S 0.03377 -0.31321 -0.03706 0.13391 -0.10985 107 2S -0.08622 -0.22933 0.09731 -0.27895 0.37501 108 3PX -0.00174 0.01175 -0.00262 0.01168 -0.01534 109 3PY 0.02056 0.01561 0.00151 -0.00872 0.00382 110 3PZ 0.00597 -0.02242 -0.00657 0.02473 -0.04288 111 15 H 1S 0.09145 -0.03107 0.00335 -0.24129 -0.06892 112 2S 0.25556 -0.08245 0.11258 0.54127 -0.24410 113 3PX -0.00660 0.01422 -0.00052 0.01214 -0.00256 114 3PY 0.01053 0.01678 0.00864 0.04433 -0.01263 115 3PZ -0.00632 0.00029 -0.00325 -0.04988 0.00782 116 16 N 1S -0.00075 -0.00001 -0.00129 0.00117 -0.00001 117 2S 0.07510 0.00008 -0.00301 -0.00903 -0.00014 118 2PX 0.34051 0.00078 0.05489 0.54155 0.00106 119 2PY -0.24249 -0.00338 -0.07373 0.50855 -0.00484 120 2PZ 0.00183 -0.48464 0.01036 -0.00290 -0.56177 121 3S -0.46044 -0.00111 0.00521 0.17013 0.00146 122 3PX -0.73628 -0.00079 -0.21574 -1.35783 -0.00381 123 3PY 0.11637 0.00461 0.21485 -1.25069 0.01375 124 3PZ -0.00096 0.58679 -0.02234 0.00683 1.64621 125 4XX 0.03725 0.00004 0.01438 0.02587 0.00009 126 4YY 0.00727 -0.00028 -0.01728 0.01492 0.00039 127 4ZZ -0.02792 0.00019 0.00074 -0.03406 -0.00051 128 4XY -0.00370 -0.00002 0.01528 0.06273 0.00010 129 4XZ 0.00010 0.00986 -0.00016 -0.00024 -0.01163 130 4YZ -0.00019 -0.01422 -0.00035 -0.00020 0.04825 131 17 C 1S 0.00486 -0.00015 -0.01837 -0.00920 -0.00020 132 2S -0.15543 0.00601 0.55237 0.29704 0.00473 133 2PX -0.31274 0.00521 0.54307 -0.04018 0.00439 134 2PY -0.48322 -0.00118 -0.31059 0.13945 -0.00393 135 2PZ 0.00327 0.33866 -0.00182 -0.00096 -0.20181 136 3S -0.07267 0.01859 1.22807 -0.60018 0.00370 137 3PX -0.07449 -0.00016 -1.09024 0.60909 -0.01467 138 3PY 0.90852 -0.00353 0.48950 -0.46964 0.01006 139 3PZ -0.00414 -0.71048 -0.00035 0.00298 0.45008 140 4XX -0.03549 0.00090 0.02790 -0.01189 0.00001 141 4YY 0.00675 0.00027 0.03535 0.00806 0.00041 142 4ZZ -0.01307 0.00017 0.02225 0.03969 0.00005 143 4XY -0.03356 -0.00041 -0.01886 -0.00595 0.00004 144 4XZ 0.00028 0.01254 0.00011 -0.00002 -0.02892 145 4YZ 0.00004 -0.03197 0.00019 0.00003 0.04040 146 18 N 1S -0.01765 0.00075 0.05441 0.00728 0.00034 147 2S 0.05017 -0.00153 -0.02688 -0.02131 -0.00014 148 2PX -0.08199 -0.00265 -0.25672 0.04775 -0.00112 149 2PY -0.19485 0.00133 -0.00241 0.09107 0.00156 150 2PZ 0.00223 0.27537 0.00154 -0.00066 -0.20036 151 3S 0.45581 -0.01395 -0.24899 -0.34777 0.00625 152 3PX -0.24369 0.01652 1.25278 0.06517 0.00673 153 3PY 0.24495 -0.00761 -0.46982 -0.10891 -0.00482 154 3PZ -0.00077 -0.10761 -0.00265 -0.00070 0.12902 155 4XX 0.03395 -0.00019 0.05667 -0.00158 0.00084 156 4YY -0.02815 -0.00019 -0.01937 -0.00192 -0.00029 157 4ZZ 0.00762 -0.00034 -0.03784 0.00044 -0.00054 158 4XY 0.03391 -0.00017 -0.05564 -0.01009 -0.00062 159 4XZ -0.00023 -0.02017 -0.00012 0.00008 0.01898 160 4YZ 0.00008 0.00827 0.00006 0.00003 -0.00035 61 62 63 64 65 V V V V V Eigenvalues -- 0.57835 0.58836 0.60943 0.61921 0.63661 1 1 C 1S 0.00731 -0.00058 -0.00096 -0.00129 -0.03808 2 2S 0.25812 -0.16160 -0.07052 0.03357 -0.05681 3 2PX -0.18075 -0.33513 -0.25815 -0.16359 -0.05788 4 2PY -0.02175 0.05150 0.07263 0.47904 -0.06228 5 2PZ -0.01223 -0.02266 -0.02158 -0.37288 -0.11118 6 3S -0.27244 0.32807 0.33417 -0.12377 0.36055 7 3PX 0.82754 0.88219 0.67781 0.57290 0.25817 8 3PY 0.09655 -0.11847 0.00883 -1.56740 -0.08520 9 3PZ 0.36361 -0.06024 0.12086 1.13775 -0.02462 10 4XX 0.00008 0.02198 0.02777 -0.00976 -0.04136 11 4YY 0.05161 -0.02813 -0.03102 0.08433 -0.03330 12 4ZZ 0.01128 -0.01539 0.00342 -0.07623 0.00103 13 4XY -0.00192 -0.03354 -0.08095 -0.00682 -0.04516 14 4XZ -0.06444 -0.01712 -0.01261 -0.02043 -0.02021 15 4YZ 0.03141 -0.00290 0.02208 0.01895 0.02722 16 2 H 1S 0.02581 0.06341 0.22946 -0.04826 -0.19358 17 2S -0.35549 -0.71073 -0.73929 -0.76246 -0.26370 18 3PX 0.00895 0.04023 0.03331 0.01800 -0.01620 19 3PY -0.01936 -0.00886 -0.02145 -0.04343 0.00234 20 3PZ -0.03757 -0.00015 -0.00350 -0.00231 -0.01310 21 3 H 1S 0.13742 -0.04167 -0.14627 0.02594 -0.41777 22 2S 0.42064 0.32368 0.49757 -0.40398 0.28475 23 3PX 0.02142 0.01010 0.00354 0.00884 0.02645 24 3PY -0.00380 0.02182 0.02473 -0.04085 0.02576 25 3PZ 0.00902 0.01029 -0.00367 0.01098 0.01022 26 4 H 1S -0.05026 -0.03299 -0.02193 0.00039 -0.26614 27 2S 0.32767 0.01093 0.06972 1.23349 0.03141 28 3PX 0.03117 0.00453 -0.01140 0.01166 -0.00467 29 3PY 0.01495 -0.00755 -0.01422 -0.01216 -0.01935 30 3PZ 0.01790 -0.00074 -0.00452 0.06849 0.01968 31 5 C 1S -0.00291 0.01742 -0.00006 -0.00005 -0.03037 32 2S 0.31481 -0.09380 0.00155 0.00211 -0.00273 33 2PX -0.13017 0.29547 -0.00423 -0.00162 0.22128 34 2PY -0.16743 -0.24689 -0.00139 0.00163 0.08848 35 2PZ -0.00241 -0.00081 -0.57758 0.21190 -0.01647 36 3S 0.12639 0.27787 0.00163 0.00141 -0.52368 37 3PX 0.85490 -1.02327 0.02234 0.01016 -0.94850 38 3PY 0.39306 0.95577 -0.00287 -0.00761 0.18809 39 3PZ 0.00773 -0.00121 1.51613 -0.63026 0.04415 40 4XX 0.08027 -0.04607 0.00074 0.00050 -0.00472 41 4YY 0.00179 0.07208 0.00073 -0.00060 -0.01358 42 4ZZ -0.06397 -0.00737 -0.00093 0.00031 -0.04331 43 4XY -0.02845 -0.02283 -0.00045 0.00006 0.04903 44 4XZ 0.00040 -0.00085 -0.06528 -0.00594 0.00019 45 4YZ -0.00015 0.00026 0.13193 -0.03362 0.00256 46 6 H 1S -0.21917 0.07054 -0.32495 0.03216 -0.29897 47 2S 0.21898 -0.44019 1.16170 -0.40113 0.09357 48 3PX -0.01745 -0.01453 0.03803 0.00373 0.00872 49 3PY 0.01000 0.03625 -0.04103 0.00963 -0.01432 50 3PZ 0.01844 -0.00788 0.03724 -0.01518 0.02260 51 7 H 1S -0.21729 0.07569 0.32734 -0.03297 -0.29000 52 2S 0.20891 -0.45220 -1.15246 0.40682 0.03035 53 3PX -0.01756 -0.01578 -0.03772 -0.00369 0.00971 54 3PY 0.01014 0.03688 0.04054 -0.01000 -0.01319 55 3PZ -0.01819 0.00767 0.03681 -0.01519 -0.01980 56 8 C 1S -0.00868 -0.00222 0.00021 0.00001 -0.04330 57 2S 0.21062 -0.05240 0.00169 0.00118 -0.09911 58 2PX 0.13867 0.21052 -0.00381 -0.00143 0.00818 59 2PY 0.22007 0.37626 -0.00664 0.00148 0.28183 60 2PZ -0.00213 0.00086 0.15383 0.48695 0.00624 61 3S -1.01490 0.20840 -0.00585 -0.00464 0.32127 62 3PX -0.64305 -0.63427 0.01563 0.00447 -0.54214 63 3PY -0.58017 -1.24881 0.01922 -0.00395 -0.51562 64 3PZ 0.00513 -0.00255 -0.58108 -1.52715 -0.02805 65 4XX -0.02988 0.03851 -0.00071 -0.00046 0.01608 66 4YY -0.05523 -0.05687 0.00099 -0.00004 -0.04464 67 4ZZ 0.05465 0.01194 0.00025 0.00053 -0.07053 68 4XY 0.06294 0.00162 0.00018 0.00054 0.01821 69 4XZ -0.00058 0.00051 0.03294 0.06658 0.00167 70 4YZ 0.00101 -0.00040 -0.03246 -0.02224 0.00093 71 9 H 1S 0.03151 -0.11856 0.00400 0.00083 -0.22854 72 2S -0.30605 -0.74680 0.01551 0.00356 -0.58368 73 3PX -0.02529 -0.04125 0.00058 0.00017 0.00145 74 3PY -0.00267 -0.01186 0.00021 -0.00011 0.00168 75 3PZ -0.00003 0.00005 -0.00561 -0.02830 -0.00132 76 10 H 1S 0.08527 0.02734 -0.08579 0.02838 -0.35382 77 2S 0.30415 0.37374 0.42899 0.78189 0.28498 78 3PX 0.01194 -0.00718 0.01191 0.02328 0.00444 79 3PY -0.03770 -0.03000 -0.01722 -0.01655 -0.02314 80 3PZ 0.00606 -0.00301 -0.00994 -0.03646 -0.03453 81 11 H 1S 0.08465 0.03216 0.08784 -0.02758 -0.36282 82 2S 0.30775 0.35916 -0.44132 -0.78376 0.26270 83 3PX 0.01201 -0.00766 -0.01161 -0.02305 0.00335 84 3PY -0.03790 -0.02927 0.01851 0.01626 -0.02257 85 3PZ -0.00545 0.00297 -0.01042 -0.03678 0.03369 86 12 C 1S 0.00738 -0.00087 0.00168 0.00140 -0.03793 87 2S 0.25762 -0.15760 0.07267 -0.03060 -0.06184 88 2PX -0.18140 -0.32999 0.26334 0.16616 -0.03961 89 2PY -0.02048 0.04716 -0.07104 -0.48325 -0.05305 90 2PZ 0.01256 0.01922 -0.02108 -0.36708 0.11503 91 3S -0.27187 0.31419 -0.34265 0.11895 0.37109 92 3PX 0.82910 0.87225 -0.69824 -0.57858 0.19165 93 3PY 0.08846 -0.11195 -0.00744 1.58080 -0.10277 94 3PZ -0.36483 0.07357 0.11531 1.11541 0.02041 95 4XX -0.00032 0.02090 -0.02660 0.00988 -0.03774 96 4YY 0.05138 -0.02775 0.03244 -0.08344 -0.03431 97 4ZZ 0.01195 -0.01521 -0.00445 0.07587 -0.00170 98 4XY -0.00091 -0.03155 0.08104 0.00660 -0.04309 99 4XZ 0.06450 0.01755 -0.01457 -0.02063 0.01770 100 4YZ -0.03199 0.00384 0.02168 0.02102 -0.02950 101 13 H 1S 0.02536 0.05619 -0.22241 0.04913 -0.18346 102 2S -0.35553 -0.69372 0.74920 0.76443 -0.24544 103 3PX 0.00883 0.03931 -0.03336 -0.01810 -0.01645 104 3PY -0.01911 -0.00812 0.02126 0.04338 0.00363 105 3PZ 0.03787 0.00034 -0.00412 -0.00276 0.01246 106 14 H 1S -0.05020 -0.03319 0.02441 0.00017 -0.27937 107 2S 0.33006 0.00457 -0.06573 -1.23139 0.05412 108 3PX 0.03133 0.00490 0.01093 -0.01183 -0.00599 109 3PY 0.01483 -0.00716 0.01458 0.01309 -0.02016 110 3PZ -0.01820 0.00086 -0.00466 0.06823 -0.02033 111 15 H 1S 0.13790 -0.03919 0.15191 -0.02480 -0.41151 112 2S 0.41819 0.31977 -0.50792 0.40353 0.23276 113 3PX 0.02146 0.01044 -0.00427 -0.00889 0.02368 114 3PY -0.00404 0.02138 -0.02545 0.04077 0.02509 115 3PZ -0.00896 -0.01067 -0.00284 0.01052 -0.00885 116 16 N 1S -0.00581 -0.00161 -0.00011 -0.00002 0.01436 117 2S -0.01125 -0.00329 0.00139 0.00031 -0.27822 118 2PX 0.24586 -0.00853 -0.00088 0.00070 0.16316 119 2PY -0.42066 0.11769 -0.00288 -0.00097 0.00787 120 2PZ 0.00267 -0.00425 -0.15089 0.04442 -0.00015 121 3S 0.58137 -0.07314 0.00323 0.00248 0.05427 122 3PX -0.64160 0.06257 0.00109 -0.00213 -0.33792 123 3PY 1.17107 -0.21463 0.00571 0.00268 -0.01839 124 3PZ -0.00876 0.00960 0.26939 -0.13978 -0.00099 125 4XX -0.04953 0.01517 0.00038 -0.00007 -0.04951 126 4YY 0.02806 -0.01418 -0.00008 0.00006 -0.01299 127 4ZZ 0.02571 -0.00847 0.00026 0.00022 -0.03730 128 4XY 0.05169 -0.01104 0.00031 0.00020 0.01034 129 4XZ -0.00044 0.00018 0.00937 -0.00538 0.00007 130 4YZ 0.00007 0.00030 0.01768 -0.00652 0.00006 131 17 C 1S 0.02465 0.01252 -0.00044 0.00000 0.00367 132 2S 0.35738 -0.26207 0.00812 0.00264 -0.54024 133 2PX -0.31794 -0.13520 0.00345 0.00009 0.20577 134 2PY 0.20347 0.19848 -0.00047 0.00177 -0.10277 135 2PZ -0.00001 0.00179 0.16911 0.14585 -0.00501 136 3S -0.62266 1.27276 -0.01929 -0.00816 1.24499 137 3PX 1.07823 0.01750 0.00873 0.00655 -0.81452 138 3PY -0.83676 -0.43936 -0.00954 -0.00629 0.52924 139 3PZ 0.00113 -0.00638 -0.70359 -0.07056 -0.00072 140 4XX 0.08648 0.03781 -0.00157 0.00001 -0.01797 141 4YY 0.00803 0.01420 0.00013 0.00007 -0.03273 142 4ZZ 0.00026 -0.04215 0.00158 0.00033 -0.02005 143 4XY -0.05562 -0.05420 0.00114 -0.00021 -0.00016 144 4XZ -0.00014 0.00009 -0.00889 0.00066 0.00145 145 4YZ -0.00022 -0.00027 -0.01578 -0.01750 0.00023 146 18 N 1S -0.00475 -0.00662 0.00039 0.00006 -0.00183 147 2S -0.06918 -0.01068 0.00371 -0.00058 0.01296 148 2PX -0.02366 -0.29173 0.00189 0.00071 0.14821 149 2PY 0.37346 -0.50910 -0.00087 0.00079 0.20282 150 2PZ -0.00238 -0.00507 -0.57423 0.10283 0.00448 151 3S -0.54654 -0.40499 -0.01286 -0.00318 0.25679 152 3PX 0.09482 0.36334 0.00413 0.00029 -0.20954 153 3PY -0.35455 0.66922 -0.00071 -0.00083 -0.26520 154 3PZ 0.00120 0.00666 0.86050 -0.13842 -0.00446 155 4XX -0.07011 -0.05316 0.00215 -0.00024 -0.00171 156 4YY -0.02377 0.00105 0.00076 -0.00014 0.00969 157 4ZZ -0.00003 0.02640 0.00037 0.00012 0.00866 158 4XY 0.04101 0.04568 -0.00118 -0.00011 -0.00523 159 4XZ 0.00011 0.00002 -0.00215 -0.02178 0.00047 160 4YZ -0.00015 -0.00018 -0.01430 -0.00026 -0.00003 66 67 68 69 70 V V V V V Eigenvalues -- 0.64218 0.66887 0.68202 0.68244 0.69544 1 1 C 1S -0.00054 0.01003 0.01023 0.00944 -0.00597 2 2S 0.10313 0.00484 0.28594 0.01287 0.25262 3 2PX -0.27753 -0.07934 -0.08467 -0.03371 -0.13702 4 2PY -0.20567 -0.12613 0.15059 -0.15038 0.02124 5 2PZ 0.09934 0.12297 -0.10224 0.05496 -0.10010 6 3S -0.29991 -0.04165 -0.64290 -0.38823 -0.55273 7 3PX 1.05536 0.32571 -0.01592 -0.06901 0.51960 8 3PY 0.43791 0.33442 -0.34436 0.02464 0.25265 9 3PZ -0.22016 -0.08538 0.16689 -0.21368 0.07324 10 4XX -0.08653 -0.02490 0.08645 -0.02397 0.12190 11 4YY 0.01702 0.01501 -0.01763 0.02280 -0.05947 12 4ZZ 0.07351 0.03224 -0.02378 0.00255 -0.05117 13 4XY -0.00510 -0.04971 -0.09341 -0.09633 0.00087 14 4XZ -0.05308 -0.01576 0.04219 0.04481 -0.04416 15 4YZ -0.06711 -0.02493 0.03123 -0.05967 0.09736 16 2 H 1S -0.27829 0.10664 0.43386 0.20345 0.16994 17 2S -0.04378 -0.11810 -0.55021 -0.12470 -0.35107 18 3PX -0.00741 -0.00086 0.03078 -0.01791 0.03061 19 3PY -0.01535 -0.01947 0.00198 -0.03693 0.03602 20 3PZ -0.00898 -0.01356 0.01627 0.02985 -0.03936 21 3 H 1S -0.06361 -0.09410 -0.15635 -0.31340 0.17146 22 2S 0.87667 0.52569 0.22978 0.45335 0.26504 23 3PX 0.05425 0.01798 -0.00785 0.01247 -0.02086 24 3PY 0.00216 0.00116 0.01730 0.01825 0.04485 25 3PZ 0.03448 0.01047 -0.01617 -0.00380 -0.01725 26 4 H 1S 0.31068 0.20409 -0.11483 0.20127 -0.52922 27 2S -0.58665 -0.32339 0.52007 -0.29696 0.75322 28 3PX 0.03178 -0.01395 -0.05146 -0.03551 0.01622 29 3PY 0.01922 0.01705 -0.01851 0.02646 -0.03157 30 3PZ -0.02147 -0.01848 0.02011 0.00058 0.01676 31 5 C 1S 0.00099 0.00686 -0.00208 -0.00008 0.00025 32 2S -0.00240 -0.54815 0.45502 0.00645 0.00632 33 2PX -0.00308 0.13757 -0.23024 -0.00267 -0.00468 34 2PY -0.00573 -0.39353 0.17086 0.00242 0.00106 35 2PZ -0.47076 0.00362 0.00165 0.19827 -0.38692 36 3S 0.01223 1.43144 -0.35644 -0.00309 -0.00560 37 3PX 0.00587 -0.49080 1.33542 0.01741 0.01449 38 3PY 0.00840 0.65629 -0.46933 -0.00915 -0.00183 39 3PZ 1.41859 -0.00877 -0.00370 -0.54567 1.13786 40 4XX -0.00026 -0.10201 0.03951 0.00057 0.00060 41 4YY 0.00138 -0.00526 0.00119 0.00070 -0.00026 42 4ZZ 0.00021 0.10334 0.00770 -0.00066 0.00054 43 4XY -0.00149 0.01600 0.01980 0.00030 0.00036 44 4XZ 0.03766 -0.00114 -0.00055 0.01845 0.02993 45 4YZ 0.06394 0.00119 -0.00045 0.07272 -0.01937 46 6 H 1S -0.06118 0.35641 -0.00806 -0.19527 0.09267 47 2S 0.89091 -0.94265 0.43612 0.07215 0.50575 48 3PX -0.03052 0.01283 0.01071 -0.00970 -0.01585 49 3PY -0.01374 0.01004 -0.01467 -0.01339 -0.00676 50 3PZ 0.04027 -0.05729 0.01349 -0.01804 0.02823 51 7 H 1S 0.07686 0.35871 -0.01071 0.19507 -0.08990 52 2S -0.89948 -0.94188 0.45011 -0.06063 -0.49257 53 3PX 0.02960 0.01234 0.01067 0.01001 0.01612 54 3PY 0.01553 0.01070 -0.01556 0.01288 0.00679 55 3PZ 0.04128 0.05710 -0.01346 -0.01847 0.02802 56 8 C 1S 0.00124 0.01584 -0.01438 -0.00008 0.00003 57 2S 0.00048 -0.16880 0.39973 0.00502 0.00605 58 2PX 0.00087 0.24200 0.00040 -0.00015 0.00300 59 2PY -0.00444 0.30221 0.02377 0.00277 0.00460 60 2PZ 0.21304 -0.00187 -0.00731 0.36879 0.14003 61 3S -0.00155 0.17749 -0.76091 -0.01141 -0.01003 62 3PX 0.01060 -0.58086 0.38065 0.00383 0.00209 63 3PY 0.00072 -0.74121 0.26599 0.00055 -0.00664 64 3PZ -0.87328 0.00344 0.01063 -0.42168 -0.38401 65 4XX -0.00047 0.08525 0.05163 0.00072 0.00185 66 4YY 0.00115 0.01204 0.08646 -0.00082 0.00090 67 4ZZ 0.00207 -0.08707 -0.12944 0.00032 -0.00202 68 4XY -0.00077 0.13117 0.04616 0.00083 0.00180 69 4XZ 0.04995 -0.00029 0.00071 -0.05422 0.00575 70 4YZ 0.06557 0.00017 0.00314 -0.19905 -0.08706 71 9 H 1S 0.00285 0.55700 0.39314 0.00573 0.01158 72 2S 0.01133 -1.34577 -0.00436 -0.00124 -0.01287 73 3PX -0.00012 -0.04798 0.00353 -0.00010 -0.00042 74 3PY -0.00043 -0.04483 -0.00456 0.00017 -0.00046 75 3PZ -0.05167 -0.00010 -0.00144 0.06092 0.03001 76 10 H 1S 0.24427 -0.11132 -0.24393 -0.50289 -0.22340 77 2S 0.18073 0.47061 0.37920 0.87521 0.55662 78 3PX 0.01535 0.01796 0.01020 -0.03424 -0.00114 79 3PY 0.00541 0.00855 0.03463 -0.04980 -0.01170 80 3PZ -0.01402 -0.01912 -0.04788 -0.01901 -0.01563 81 11 H 1S -0.22239 -0.11435 -0.26688 0.49776 0.21447 82 2S -0.19630 0.47468 0.42307 -0.86516 -0.53423 83 3PX -0.01586 0.01783 0.00909 0.03463 0.00151 84 3PY -0.00499 0.00858 0.03327 0.05040 0.01288 85 3PZ -0.01628 0.01919 0.04853 -0.01836 -0.01387 86 12 C 1S 0.00225 0.01010 0.01015 -0.00908 0.00652 87 2S -0.10263 0.00500 0.29320 -0.00446 -0.24155 88 2PX 0.27983 -0.08120 -0.08877 0.03395 0.13519 89 2PY 0.20731 -0.12839 0.15299 0.15476 -0.02117 90 2PZ 0.09087 -0.12199 0.10478 0.05506 -0.09905 91 3S 0.28465 -0.04420 -0.66473 0.37036 0.52327 92 3PX -1.06365 0.33080 -0.00611 0.06630 -0.52083 93 3PY -0.43074 0.33984 -0.34807 -0.03509 -0.25386 94 3PZ -0.21321 0.08572 -0.16721 -0.21791 0.07723 95 4XX 0.08777 -0.02356 0.09109 0.02571 -0.11931 96 4YY -0.01716 0.01486 -0.01983 -0.02407 0.06023 97 4ZZ -0.07174 0.03111 -0.02597 -0.00149 0.04961 98 4XY 0.00798 -0.04982 -0.09647 0.09528 -0.00470 99 4XZ -0.05335 0.01648 -0.04097 0.04309 -0.04627 100 4YZ -0.06556 0.02448 -0.03437 -0.05975 0.09753 101 13 H 1S 0.28137 0.11031 0.44788 -0.19382 -0.15686 102 2S 0.06343 -0.12335 -0.57188 0.11514 0.34060 103 3PX 0.00797 -0.00048 0.03168 0.01842 -0.02964 104 3PY 0.01534 -0.01905 0.00209 0.03739 -0.03617 105 3PZ -0.00982 0.01406 -0.01581 0.02925 -0.03971 106 14 H 1S -0.29446 0.19984 -0.13165 -0.20271 0.53206 107 2S 0.57496 -0.32040 0.54959 0.30922 -0.74987 108 3PX -0.03087 -0.01394 -0.05220 0.03446 -0.01809 109 3PY -0.01846 0.01719 -0.01958 -0.02676 0.03141 110 3PZ -0.01990 0.01822 -0.02104 0.00055 0.01633 111 15 H 1S 0.08539 -0.09236 -0.15854 0.31189 -0.17710 112 2S -0.88951 0.52859 0.24057 -0.45024 -0.24938 113 3PX -0.05547 0.01773 -0.00881 -0.01276 0.02076 114 3PY -0.00296 0.00159 0.01939 -0.01813 -0.04432 115 3PZ 0.03456 -0.01031 0.01702 -0.00335 -0.01625 116 16 N 1S -0.00034 -0.00145 -0.00468 -0.00006 -0.00012 117 2S 0.00738 0.12839 -0.00127 0.00071 0.00152 118 2PX -0.00477 0.07813 0.00224 0.00051 -0.00035 119 2PY 0.00227 -0.05510 0.00925 0.00083 0.00190 120 2PZ 0.03058 0.00002 -0.00151 0.20398 -0.03786 121 3S -0.00641 -0.37714 0.71218 0.00830 0.00896 122 3PX 0.01051 -0.23387 0.10687 -0.00019 0.00303 123 3PY -0.00702 0.03938 0.08603 -0.00063 -0.00469 124 3PZ -0.11893 0.00102 0.00454 -0.52155 0.02664 125 4XX 0.00124 -0.02809 0.02512 0.00036 0.00022 126 4YY 0.00063 0.04948 -0.00031 -0.00016 0.00142 127 4ZZ 0.00063 0.01951 -0.00016 0.00046 -0.00070 128 4XY -0.00062 -0.00727 0.01814 0.00022 -0.00007 129 4XZ 0.00610 -0.00010 0.00033 -0.02762 0.00533 130 4YZ 0.00107 -0.00010 0.00018 -0.03793 0.01716 131 17 C 1S 0.00019 -0.02340 -0.00903 -0.00010 0.00007 132 2S 0.01127 -0.06353 -0.02982 0.00082 -0.00161 133 2PX -0.00850 0.09897 0.10235 0.00179 -0.00180 134 2PY 0.00051 -0.19458 0.34087 0.00365 0.00479 135 2PZ -0.26594 0.00122 -0.00032 -0.08233 -0.25620 136 3S -0.02393 0.36195 -0.39247 -0.00779 -0.00395 137 3PX 0.01440 -0.03684 0.65648 0.00841 0.01045 138 3PY -0.00249 0.37936 -1.29169 -0.01428 -0.01572 139 3PZ 0.29404 -0.00207 0.00509 0.45466 0.22423 140 4XX 0.00141 -0.00678 -0.05732 -0.00065 -0.00017 141 4YY 0.00087 -0.03193 0.00637 -0.00017 -0.00011 142 4ZZ -0.00052 0.03018 0.02815 0.00068 -0.00015 143 4XY -0.00021 0.06862 -0.00700 -0.00017 -0.00056 144 4XZ 0.05190 0.00030 0.00025 0.03679 0.00732 145 4YZ 0.02389 0.00001 0.00031 -0.02798 -0.00361 146 18 N 1S -0.00024 0.01188 0.01007 0.00016 -0.00008 147 2S -0.00143 -0.02136 -0.04803 -0.00064 -0.00048 148 2PX -0.00588 0.31579 0.01201 0.00168 -0.00129 149 2PY -0.00347 0.16148 -0.16502 -0.00133 -0.00010 150 2PZ 0.32993 -0.00261 -0.00342 0.26987 0.37792 151 3S 0.00339 -0.04382 -0.66696 -0.00697 -0.00751 152 3PX 0.00308 -0.31991 0.21192 0.00058 0.00204 153 3PY 0.00510 -0.36906 0.36720 0.00307 0.00296 154 3PZ -0.46126 0.00327 0.00165 -0.51159 -0.49158 155 4XX -0.00070 0.03493 -0.00946 -0.00007 -0.00074 156 4YY -0.00065 0.01300 0.00601 -0.00001 -0.00005 157 4ZZ -0.00077 -0.00406 0.02139 0.00036 0.00027 158 4XY 0.00078 -0.03121 -0.00275 -0.00032 0.00045 159 4XZ 0.01946 -0.00014 0.00012 -0.02076 0.01225 160 4YZ 0.00330 0.00018 0.00017 0.00408 -0.01128 71 72 73 74 75 V V V V V Eigenvalues -- 0.71481 0.72658 0.73272 0.74520 0.77618 1 1 C 1S -0.01167 -0.00386 -0.00555 -0.00738 -0.01835 2 2S 0.34200 0.13948 0.06650 -0.53085 0.82084 3 2PX -0.27512 -0.41718 0.06806 -0.03355 0.09761 4 2PY -0.17989 -0.06716 0.27341 0.04165 -0.16160 5 2PZ 0.04509 -0.05063 -0.27475 0.09309 -0.29368 6 3S -0.44179 -0.39521 -0.14060 1.54965 -1.98467 7 3PX 0.25843 0.88050 0.05251 -0.06327 -0.34836 8 3PY 0.27290 0.10394 -0.54895 -0.16592 0.36067 9 3PZ 0.24147 0.09084 0.56257 0.05469 0.75141 10 4XX -0.06174 0.02243 0.07499 -0.02020 -0.06989 11 4YY 0.05475 -0.02458 0.01762 0.00878 0.01408 12 4ZZ 0.02837 0.00164 -0.09561 -0.02059 0.07504 13 4XY -0.09667 -0.14499 0.02772 -0.08282 0.01100 14 4XZ 0.07202 -0.00427 -0.04803 0.02770 0.02204 15 4YZ 0.03703 0.00655 0.08776 0.01201 0.05086 16 2 H 1S 0.05018 0.34608 0.08213 0.21518 -0.41306 17 2S -0.05047 -0.91788 -0.37778 -0.71363 1.23013 18 3PX -0.01656 0.02771 0.01293 0.01739 -0.06033 19 3PY -0.03427 -0.02181 0.00888 -0.02124 0.00815 20 3PZ 0.02212 0.01241 -0.02292 0.01305 -0.00540 21 3 H 1S -0.36970 -0.42871 0.19013 -0.19988 -0.37342 22 2S 0.71983 1.17162 -0.48653 -0.13466 0.77239 23 3PX 0.05423 0.03537 -0.02336 0.00285 0.04116 24 3PY 0.01065 0.03682 -0.00531 -0.01677 0.01772 25 3PZ -0.03886 -0.01735 0.01107 -0.01751 -0.01889 26 4 H 1S -0.01833 -0.04912 -0.49091 0.01371 -0.20407 27 2S 0.15894 0.17498 1.21448 -0.22328 0.79184 28 3PX -0.04202 -0.02093 0.01717 -0.03118 -0.00366 29 3PY 0.00156 -0.00825 -0.03768 0.01257 -0.03973 30 3PZ 0.00810 0.00723 0.03667 -0.00944 0.03284 31 5 C 1S 0.02013 0.00006 -0.01398 -0.00423 -0.00023 32 2S -0.16254 0.00058 -0.59739 -0.01529 0.01021 33 2PX 0.07688 -0.00108 0.08193 0.02316 0.00756 34 2PY -0.08892 0.00261 -0.43232 0.12663 0.00126 35 2PZ -0.00032 0.26811 0.00221 -0.00085 0.04743 36 3S -0.24344 -0.00419 2.27443 -0.23693 -0.02693 37 3PX 0.55605 0.00282 0.21535 0.48744 -0.01084 38 3PY 0.53806 -0.00413 0.70266 -0.16066 -0.00520 39 3PZ 0.00082 -0.45486 -0.00265 0.00242 -0.32736 40 4XX -0.07154 0.00009 -0.07272 0.03296 -0.00083 41 4YY -0.03051 -0.00158 0.01777 -0.05178 0.00132 42 4ZZ 0.08951 0.00143 0.03128 -0.00902 -0.00011 43 4XY -0.08221 0.00024 0.02299 -0.00229 0.00014 44 4XZ 0.00035 0.02649 -0.00065 0.00021 -0.02926 45 4YZ 0.00078 -0.10854 -0.00020 0.00022 0.01857 46 6 H 1S 0.22274 0.29666 0.20871 -0.15392 -0.03955 47 2S -0.39294 -0.71504 -0.95270 0.36270 -0.12196 48 3PX -0.02169 -0.01823 -0.00176 0.00423 0.00896 49 3PY -0.01373 0.01175 0.02349 -0.01461 -0.00616 50 3PZ -0.02877 -0.02051 -0.03460 0.00815 -0.01058 51 7 H 1S 0.22277 -0.29685 0.20626 -0.15428 0.03593 52 2S -0.39707 0.71828 -0.95172 0.36256 0.13671 53 3PX -0.02161 0.01827 -0.00163 0.00432 -0.00908 54 3PY -0.01333 -0.01229 0.02376 -0.01471 0.00598 55 3PZ 0.02903 -0.02024 0.03439 -0.00794 -0.01181 56 8 C 1S -0.00949 0.00003 -0.00703 0.00345 -0.00058 57 2S 0.30181 0.00105 -0.22711 -1.21332 0.02063 58 2PX -0.28420 0.00073 -0.12148 0.19960 -0.00871 59 2PY -0.36523 -0.00107 -0.22290 -0.31869 0.00146 60 2PZ 0.00300 -0.35303 -0.00051 0.00214 -0.07703 61 3S -0.56048 -0.00302 0.30590 2.85356 -0.05379 62 3PX 0.48798 -0.00248 0.18757 -0.50162 0.01616 63 3PY 0.39778 0.00165 0.69065 0.64870 -0.01148 64 3PZ -0.00373 0.75473 -0.00203 -0.00423 0.20882 65 4XX 0.00056 0.00043 -0.08333 -0.09785 0.00020 66 4YY -0.09976 0.00072 0.01728 -0.03788 -0.00216 67 4ZZ 0.10882 -0.00104 0.02363 0.05516 0.00205 68 4XY -0.08410 -0.00002 -0.01315 0.04239 -0.00260 69 4XZ 0.00015 -0.02367 0.00000 -0.00057 0.02847 70 4YZ 0.00065 0.09430 0.00032 0.00067 -0.03393 71 9 H 1S -0.39992 0.00099 -0.15596 0.17943 -0.01680 72 2S 0.97294 -0.00281 0.55468 -0.69639 0.03548 73 3PX 0.01633 -0.00008 0.02206 -0.02862 0.00050 74 3PY 0.07304 -0.00007 0.01019 -0.02353 0.00198 75 3PZ -0.00020 -0.00714 -0.00008 0.00011 -0.00718 76 10 H 1S 0.06560 0.26349 0.08115 0.31337 -0.09712 77 2S -0.10870 -0.79047 -0.46628 -1.19575 0.08215 78 3PX -0.00844 0.00653 0.00621 0.01210 0.00024 79 3PY -0.03070 0.01931 0.01067 0.02460 -0.00006 80 3PZ 0.02982 0.02800 0.01286 0.06056 0.00294 81 11 H 1S 0.06848 -0.26463 0.07934 0.31333 0.08912 82 2S -0.11525 0.79535 -0.46285 -1.19528 -0.04446 83 3PX -0.00814 -0.00658 0.00608 0.01232 -0.00095 84 3PY -0.03081 -0.01919 0.01032 0.02392 -0.00233 85 3PZ -0.02972 0.02829 -0.01276 -0.06080 0.00392 86 12 C 1S -0.01167 0.00380 -0.00543 -0.00743 0.01956 87 2S 0.34009 -0.13804 0.06089 -0.53013 -0.87133 88 2PX -0.27557 0.41701 0.07221 -0.03292 -0.10426 89 2PY -0.17963 0.06245 0.27719 0.04089 0.17851 90 2PZ -0.04407 -0.05307 0.27018 -0.09312 -0.30930 91 3S -0.43535 0.39421 -0.12987 1.54878 2.12234 92 3PX 0.25898 -0.88103 0.04140 -0.06411 0.36464 93 3PY 0.26835 -0.09497 -0.56176 -0.16744 -0.39966 94 3PZ -0.24465 0.09316 -0.55268 -0.05477 0.77286 95 4XX -0.06173 -0.02366 0.07375 -0.02020 0.07144 96 4YY 0.05409 0.02489 0.01663 0.00857 -0.01206 97 4ZZ 0.02896 -0.00064 -0.09370 -0.02038 -0.07863 98 4XY -0.09768 0.14457 0.02948 -0.08309 -0.01326 99 4XZ -0.07133 -0.00639 0.04749 -0.02679 0.02207 100 4YZ -0.03750 0.00720 -0.08796 -0.01277 0.05262 101 13 H 1S 0.05076 -0.34850 0.07949 0.21461 0.43937 102 2S -0.05300 0.92395 -0.37103 -0.71269 -1.31191 103 3PX -0.01643 -0.02814 0.01249 0.01735 0.06390 104 3PY -0.03472 0.02182 0.00896 -0.02140 -0.01043 105 3PZ -0.02192 0.01197 0.02240 -0.01276 -0.00558 106 14 H 1S -0.01671 0.05331 -0.48539 0.01341 0.22324 107 2S 0.15659 -0.18547 1.20575 -0.22156 -0.82809 108 3PX -0.04211 0.02073 0.01706 -0.03123 0.00264 109 3PY 0.00149 0.00869 -0.03762 0.01258 0.04232 110 3PZ -0.00815 0.00751 -0.03602 0.00915 0.03369 111 15 H 1S -0.37097 0.42540 0.19247 -0.20038 0.38897 112 2S 0.71956 -1.16397 -0.50112 -0.13490 -0.82410 113 3PX 0.05421 -0.03482 -0.02354 0.00282 -0.04344 114 3PY 0.01095 -0.03700 -0.00619 -0.01659 -0.01995 115 3PZ 0.03889 -0.01689 -0.01134 0.01775 -0.01918 116 16 N 1S -0.00153 0.00000 0.00182 0.00457 0.00002 117 2S -0.02615 -0.00003 -0.02236 -0.02047 0.00220 118 2PX -0.26180 -0.00050 0.17483 0.01403 0.00027 119 2PY -0.32194 -0.00067 -0.03043 -0.20254 -0.00327 120 2PZ 0.00199 0.03406 -0.00058 0.00142 -0.08371 121 3S 0.23561 0.00061 -0.05771 -0.35277 -0.00599 122 3PX 0.79573 0.00125 -0.47853 0.11029 0.00161 123 3PY 0.99784 0.00208 0.05725 0.74228 0.01215 124 3PZ -0.00643 -0.14927 0.00197 -0.00498 0.29435 125 4XX -0.03338 -0.00078 0.03408 -0.03974 0.00157 126 4YY -0.04264 0.00077 -0.12420 -0.00856 -0.00042 127 4ZZ 0.06870 0.00004 0.07839 0.03127 -0.00030 128 4XY -0.06443 0.00055 0.05069 0.03082 -0.00045 129 4XZ 0.00004 0.13742 0.00030 -0.00027 -0.04796 130 4YZ 0.00060 0.01256 0.00185 0.00025 0.05455 131 17 C 1S 0.00286 0.00008 -0.01881 0.00966 -0.00059 132 2S 0.07618 0.00097 -0.08307 -0.23792 -0.01255 133 2PX -0.01021 -0.00047 0.13148 0.02313 0.00539 134 2PY 0.00159 0.00078 -0.01946 0.22699 -0.00160 135 2PZ -0.00121 0.06800 -0.00307 -0.00152 -0.02916 136 3S -0.19803 -0.00299 0.05965 0.20075 0.04181 137 3PX 0.14161 -0.00058 0.40938 0.24622 0.00512 138 3PY -0.10822 -0.00021 -0.52397 -0.69207 -0.00196 139 3PZ 0.00237 -0.09403 0.00865 0.00441 0.16244 140 4XX 0.03181 0.00018 -0.04363 -0.01559 -0.00029 141 4YY 0.00169 0.00041 -0.00321 -0.02000 -0.00163 142 4ZZ -0.00237 -0.00028 0.01850 0.00752 0.00056 143 4XY 0.03302 -0.00039 0.03944 -0.03787 0.00099 144 4XZ -0.00002 -0.01878 0.00073 0.00002 0.02210 145 4YZ 0.00002 0.01649 -0.00036 0.00000 0.03933 146 18 N 1S 0.00160 -0.00008 0.01436 -0.00278 0.00060 147 2S -0.01150 -0.00064 -0.04500 -0.02017 -0.00242 148 2PX 0.01528 -0.00094 0.18885 -0.05638 0.00955 149 2PY -0.01211 0.00017 -0.00997 0.07662 0.00475 150 2PZ 0.00159 0.08209 0.00414 0.00120 -0.16293 151 3S -0.05783 0.00256 -0.47856 -0.34349 -0.01806 152 3PX -0.00443 0.00066 -0.02045 0.12581 -0.00455 153 3PY -0.01414 0.00021 -0.00146 0.03608 -0.01182 154 3PZ -0.00266 -0.07099 -0.00903 -0.00314 0.16599 155 4XX -0.00139 -0.00036 0.02782 -0.04489 -0.00032 156 4YY 0.00528 -0.00034 0.00395 -0.00183 0.00086 157 4ZZ -0.00731 -0.00006 0.00410 0.02799 0.00076 158 4XY -0.00371 0.00006 -0.01484 0.01929 -0.00058 159 4XZ 0.00000 -0.01012 -0.00033 0.00011 0.02165 160 4YZ -0.00001 -0.00741 0.00004 -0.00011 0.02809 76 77 78 79 80 V V V V V Eigenvalues -- 0.77828 0.80159 0.81831 0.82407 0.99779 1 1 C 1S 0.01003 -0.02307 -0.00686 -0.00853 0.00952 2 2S -0.75579 -0.17454 -0.41881 -0.24206 0.23490 3 2PX -0.01783 0.20250 -0.09290 -0.04491 0.08666 4 2PY 0.23258 -0.17374 0.00778 0.18384 0.10271 5 2PZ 0.23784 0.10531 -0.04750 0.04608 0.00323 6 3S 2.22944 0.83790 0.71260 1.39037 -0.36228 7 3PX 0.17056 -0.24038 0.20672 -0.24849 -0.14538 8 3PY -0.58874 0.27323 -0.10803 0.13277 -0.13352 9 3PZ -0.20922 0.06918 -0.11985 0.22916 0.05777 10 4XX -0.01580 -0.10921 0.02518 0.00460 0.07512 11 4YY 0.03697 0.06112 -0.03705 -0.03712 -0.20451 12 4ZZ -0.02908 0.01252 -0.03614 0.04221 0.16066 13 4XY -0.01899 0.03305 -0.00452 0.00314 0.02955 14 4XZ -0.01005 -0.03906 0.01861 0.04718 0.00131 15 4YZ -0.03498 0.00804 -0.01868 0.07712 -0.00906 16 2 H 1S 0.25060 -0.34762 0.04897 0.08668 0.04849 17 2S -1.03266 0.35635 -0.38900 -0.08875 0.05533 18 3PX 0.03657 -0.03695 0.01822 0.00858 0.03775 19 3PY -0.03228 -0.00471 0.00503 -0.02399 0.06763 20 3PZ -0.00221 -0.01936 0.00631 0.00105 0.00008 21 3 H 1S 0.20012 -0.10757 0.00806 -0.08574 0.05583 22 2S -0.79127 -0.11387 -0.15011 -0.28797 -0.05753 23 3PX -0.02437 0.02696 -0.00969 -0.02363 -0.04998 24 3PY -0.04050 -0.02964 0.00750 0.00940 0.03793 25 3PZ 0.01069 0.00771 -0.00022 -0.02952 0.00104 26 4 H 1S 0.28461 0.00759 -0.06813 -0.09300 0.01110 27 2S -0.63526 -0.33513 -0.12246 -0.15059 0.14305 28 3PX -0.00722 0.01212 -0.01013 -0.01375 -0.01032 29 3PY 0.04057 0.02735 0.00209 -0.02629 -0.07114 30 3PZ -0.02020 0.00090 -0.00035 -0.01495 -0.03537 31 5 C 1S -0.01377 -0.01884 0.02058 0.00406 0.01136 32 2S 0.08850 -0.50330 -0.81626 -0.15716 -0.05286 33 2PX 0.15307 -0.25097 -0.47448 -0.09397 -0.02223 34 2PY -0.07104 -0.17342 0.09546 0.02124 -0.09989 35 2PZ -0.00033 0.00050 -0.03439 0.17916 0.00055 36 3S 0.13276 2.17207 1.69526 0.33347 -1.04160 37 3PX 0.32882 2.01801 0.81870 0.16783 -0.65858 38 3PY 0.00420 0.17560 -0.07057 -0.02835 0.42897 39 3PZ 0.00114 0.00002 0.30693 -1.62847 -0.00358 40 4XX -0.01951 0.02610 -0.01725 -0.00191 0.16712 41 4YY -0.00802 -0.08715 -0.02636 -0.00319 -0.32409 42 4ZZ 0.02529 0.03171 0.00369 -0.00242 0.14762 43 4XY 0.02557 0.03789 -0.04473 -0.01086 0.07593 44 4XZ -0.00103 -0.00037 0.02974 -0.14727 0.00167 45 4YZ 0.00083 0.00112 -0.03106 0.16731 0.00428 46 6 H 1S -0.02473 0.01609 0.23917 -0.34830 0.09874 47 2S 0.03522 -0.33160 -0.47472 -0.29231 -0.14279 48 3PX 0.00060 0.01069 -0.00966 0.03559 0.02198 49 3PY -0.00309 -0.00391 0.00644 -0.01085 -0.07238 50 3PZ 0.00224 -0.02621 -0.02091 -0.03890 -0.06731 51 7 H 1S -0.02157 0.01671 0.09624 0.41085 0.09936 52 2S 0.02657 -0.33040 -0.54609 0.10169 -0.14375 53 3PX 0.00057 0.01064 0.00437 -0.03683 0.02250 54 3PY -0.00357 -0.00347 0.00290 0.01243 -0.07121 55 3PZ -0.00170 0.02620 0.03323 -0.02907 0.06817 56 8 C 1S -0.01848 -0.01050 -0.01528 -0.00280 0.00956 57 2S 0.59152 -0.01797 0.10083 0.01333 0.15438 58 2PX -0.32603 -0.21656 -0.12691 -0.02089 -0.04718 59 2PY 0.06432 0.01737 0.03351 0.00379 -0.03905 60 2PZ -0.00113 -0.00108 0.05611 -0.29193 -0.00064 61 3S -1.86179 -0.74685 -0.18241 -0.01493 -0.63241 62 3PX 0.49351 0.18076 0.53829 0.09993 -0.21261 63 3PY -0.18513 0.51388 0.02528 0.00788 -0.07769 64 3PZ -0.00405 -0.00013 -0.02876 0.14646 0.00043 65 4XX -0.01090 -0.05653 0.02414 0.00436 0.13568 66 4YY -0.04371 0.03687 0.03513 0.00765 -0.24203 67 4ZZ 0.03761 -0.03879 -0.07658 -0.01519 0.11582 68 4XY -0.05021 0.06540 -0.02096 -0.00302 0.09067 69 4XZ 0.00023 0.00000 -0.02717 0.14876 0.00148 70 4YZ 0.00241 -0.00089 -0.01313 0.06232 0.00230 71 9 H 1S -0.42227 0.13501 -0.02434 -0.00088 -0.07702 72 2S 1.06904 0.22779 0.30228 0.04858 0.02043 73 3PX 0.02331 0.02861 0.01566 0.00291 -0.03271 74 3PY 0.05477 -0.00640 0.00716 0.00052 0.05924 75 3PZ -0.00054 -0.00002 0.01227 -0.06551 -0.00103 76 10 H 1S -0.16830 -0.19282 -0.25140 0.12543 0.09063 77 2S 0.59533 0.16114 0.36770 -0.20776 0.08741 78 3PX -0.00161 0.01995 -0.01791 0.05136 0.00365 79 3PY -0.03339 0.00987 0.01239 0.01768 -0.06850 80 3PZ -0.01982 -0.02185 -0.03309 0.01885 0.05399 81 11 H 1S -0.17867 -0.19006 -0.18681 -0.20637 0.08980 82 2S 0.60563 0.15877 0.26418 0.31684 0.08777 83 3PX -0.00246 0.01989 0.00177 -0.05465 0.00271 84 3PY -0.03343 0.01007 0.01834 -0.01089 -0.06935 85 3PZ 0.02038 0.02182 0.02370 0.02924 -0.05306 86 12 C 1S 0.00880 -0.02272 -0.00940 0.00504 0.00962 87 2S -0.69511 -0.19712 -0.47523 0.08103 0.23513 88 2PX -0.00855 0.19899 -0.10283 0.00722 0.08697 89 2PY 0.21492 -0.16878 0.07517 -0.17404 0.10268 90 2PZ -0.21836 -0.10957 0.02597 0.06589 -0.00452 91 3S 2.06671 0.89596 1.16745 -1.06205 -0.36430 92 3PX 0.14520 -0.22788 0.10373 0.30325 -0.14176 93 3PY -0.56499 0.25634 -0.04701 -0.14240 -0.13510 94 3PZ 0.16657 -0.05651 0.02799 0.25760 -0.05449 95 4XX -0.02131 -0.10736 0.02560 0.00455 0.07540 96 4YY 0.03939 0.06060 -0.04845 0.02140 -0.20420 97 4ZZ -0.02516 0.01062 -0.01780 -0.05289 0.16019 98 4XY -0.01805 0.03210 -0.00331 -0.00361 0.02857 99 4XZ 0.00863 0.03855 -0.03247 0.03673 0.00182 100 4YZ 0.03213 -0.00762 -0.01103 0.07732 0.01453 101 13 H 1S 0.21874 -0.33372 0.07641 -0.07000 0.04899 102 2S -0.94108 0.31238 -0.39114 -0.03730 0.05139 103 3PX 0.03190 -0.03522 0.02022 -0.00194 0.03777 104 3PY -0.03142 -0.00488 -0.00380 0.02481 0.06783 105 3PZ 0.00270 0.01888 -0.00531 -0.00172 0.00029 106 14 H 1S 0.27263 0.01243 -0.09911 0.05679 0.01128 107 2S -0.57801 -0.35198 -0.16704 0.09883 0.14300 108 3PX -0.00764 0.01186 -0.01373 0.00939 -0.00918 109 3PY 0.03846 0.02818 -0.00771 0.02459 -0.07045 110 3PZ 0.01708 -0.00048 0.00595 -0.01430 0.03616 111 15 H 1S 0.17375 -0.10047 -0.02171 0.07865 0.05738 112 2S -0.73397 -0.13293 -0.24268 0.22838 -0.05626 113 3PX -0.02098 0.02594 -0.01774 0.01902 -0.04999 114 3PY -0.03960 -0.03022 0.01056 -0.00549 0.03772 115 3PZ -0.00934 -0.00752 0.01047 -0.02683 -0.00266 116 16 N 1S 0.00237 0.00420 -0.00130 -0.00027 0.00450 117 2S 0.02226 -0.14956 -0.07144 -0.01416 0.12021 118 2PX 0.10082 0.20708 -0.06921 -0.01473 0.12245 119 2PY -0.18995 -0.27697 0.09232 0.01651 -0.07255 120 2PZ 0.00003 0.00098 0.07943 -0.41389 0.00022 121 3S -0.07818 0.27453 -0.25717 -0.05037 0.10878 122 3PX -0.24897 -0.67884 0.17215 0.03613 -0.34115 123 3PY 0.69784 1.08933 -0.20659 -0.03333 0.23603 124 3PZ 0.00120 -0.00406 -0.33370 1.74981 0.00019 125 4XX 0.01185 -0.06660 -0.00055 -0.00022 -0.18737 126 4YY -0.02387 -0.01023 -0.01099 -0.00054 0.39817 127 4ZZ 0.02523 0.02792 -0.04652 -0.01066 -0.13544 128 4XY 0.01767 0.05797 -0.02960 -0.00699 -0.04679 129 4XZ 0.00140 -0.00145 0.01679 -0.09477 -0.00305 130 4YZ -0.00066 0.00098 -0.01680 0.08460 -0.00393 131 17 C 1S -0.01640 0.00500 0.03898 0.00812 -0.00519 132 2S -0.23876 0.37885 -0.08503 -0.00728 -0.60007 133 2PX 0.21796 0.12093 -0.56373 -0.11210 0.13262 134 2PY 0.05942 0.32681 0.16792 0.03064 0.04552 135 2PZ -0.00405 -0.00282 0.05415 -0.27041 0.00107 136 3S 0.61927 -2.16045 -1.18189 -0.24332 1.59622 137 3PX 0.44338 0.56529 0.26144 0.06211 -1.39221 138 3PY -0.67920 -1.60516 0.13770 0.03272 0.23597 139 3PZ 0.01159 0.01355 -0.24399 1.26869 -0.00527 140 4XX -0.04859 -0.11284 0.08382 0.01738 -0.13349 141 4YY -0.02280 0.08845 -0.03909 -0.00859 0.02371 142 4ZZ 0.04377 0.05866 -0.06695 -0.01238 0.02313 143 4XY 0.01111 -0.02698 -0.03760 -0.00748 -0.16661 144 4XZ 0.00141 0.00021 -0.03040 0.14809 -0.00121 145 4YZ -0.00250 0.00023 0.01683 -0.08281 0.00062 146 18 N 1S 0.02042 0.00027 -0.04749 -0.00914 -0.00800 147 2S -0.07207 -0.06378 0.09057 0.02627 0.17735 148 2PX 0.24714 -0.17183 -0.48796 -0.09628 -0.13538 149 2PY 0.02991 -0.34784 0.41448 0.07990 0.06868 150 2PZ 0.00986 -0.00033 -0.04583 0.23494 -0.00004 151 3S -0.74761 -0.08032 0.64688 0.11201 0.22416 152 3PX 0.03025 0.35757 -0.08890 -0.01448 0.23558 153 3PY -0.10124 0.88489 -0.27850 -0.05804 0.16778 154 3PZ -0.01933 -0.00383 0.16536 -0.84200 0.00353 155 4XX 0.00887 0.04982 -0.13857 -0.02560 0.05102 156 4YY 0.00683 -0.05362 -0.00586 -0.00003 -0.05359 157 4ZZ 0.02478 -0.02492 0.02643 0.00649 0.04763 158 4XY -0.02290 0.01092 0.08526 0.01587 0.05568 159 4XZ -0.00152 -0.00003 0.01435 -0.07229 0.00072 160 4YZ -0.00064 0.00037 -0.00731 0.03616 -0.00066 81 82 83 84 85 V V V V V Eigenvalues -- 1.02748 1.09781 1.24658 1.25265 1.26095 1 1 C 1S -0.00038 0.03553 -0.10621 0.00952 0.03456 2 2S -0.01366 0.65053 -1.40587 0.10789 0.44526 3 2PX -0.06665 0.15382 -0.00361 -0.17002 -0.09152 4 2PY 0.00917 0.08139 0.02626 0.02100 0.06505 5 2PZ 0.00420 0.07098 -0.18234 0.01049 0.00599 6 3S -0.00436 -1.44464 3.93676 -0.31953 -1.21697 7 3PX 0.02613 -0.28789 0.04175 0.58929 0.38910 8 3PY -0.08950 -0.40812 0.10650 -0.07400 -0.33528 9 3PZ -0.03066 0.04137 0.91669 -0.07198 -0.08881 10 4XX 0.00734 -0.05068 -0.03484 -0.00280 0.01298 11 4YY -0.00399 0.20208 -0.06097 0.05409 0.01355 12 4ZZ -0.00702 -0.07930 -0.05701 -0.03529 0.01672 13 4XY 0.04901 -0.02865 -0.01617 0.01712 -0.03423 14 4XZ 0.27353 -0.01078 0.02140 0.18073 -0.12657 15 4YZ 0.02304 0.03530 0.00597 0.02195 -0.00250 16 2 H 1S 0.08143 0.05921 -0.39780 -0.01416 0.02247 17 2S -0.11259 0.25955 -0.59320 -0.30325 -0.12376 18 3PX 0.01272 -0.03719 -0.00778 0.02251 0.01595 19 3PY 0.00063 -0.03818 0.00313 0.02116 0.01576 20 3PZ 0.08410 0.01179 0.06288 0.09786 -0.01567 21 3 H 1S -0.02945 0.06932 -0.38949 0.09438 0.18379 22 2S -0.04572 -0.05612 -0.50973 0.24573 0.20657 23 3PX 0.00262 0.03811 0.00113 0.04600 0.02820 24 3PY 0.01017 -0.05490 -0.00313 -0.04112 -0.03560 25 3PZ -0.08025 0.02461 0.03528 -0.09369 0.03530 26 4 H 1S 0.00936 0.25263 -0.30810 0.05029 0.18075 27 2S 0.02746 0.35850 -0.14989 0.05860 0.23124 28 3PX -0.09324 -0.02922 -0.00840 -0.00660 0.06174 29 3PY -0.01480 0.01426 -0.02405 0.00473 -0.01891 30 3PZ -0.00464 0.00358 -0.00233 0.00165 -0.01769 31 5 C 1S -0.00011 -0.00088 0.00059 0.03183 0.06931 32 2S 0.00224 -0.32238 0.00911 0.43668 0.80951 33 2PX 0.00248 -0.05963 0.00119 0.03965 -0.20546 34 2PY 0.00030 0.09938 -0.00402 -0.13198 0.13052 35 2PZ -0.06467 0.00091 -0.19900 0.00071 -0.00024 36 3S -0.02950 -1.55692 -0.00641 -0.94373 -2.62451 37 3PX -0.02445 -1.91245 0.00379 -0.20590 0.82353 38 3PY 0.00782 0.39176 0.00946 0.39055 -0.20267 39 3PZ 0.53039 -0.02050 0.67562 0.00650 -0.00425 40 4XX -0.00387 -0.11237 0.00313 0.24233 -0.02653 41 4YY 0.00384 0.04885 -0.00328 -0.32778 0.10890 42 4ZZ -0.00037 0.00139 0.00087 0.12263 -0.00616 43 4XY 0.00234 -0.00651 0.00113 0.11328 -0.01610 44 4XZ 0.34951 -0.00334 0.01671 -0.00694 0.00270 45 4YZ 0.07497 -0.00030 0.04331 0.00040 0.00039 46 6 H 1S 0.06375 -0.01588 0.10770 0.13049 0.30757 47 2S 0.22344 -0.17688 0.32817 0.00069 0.42113 48 3PX -0.10002 -0.01315 0.01319 -0.03194 0.07168 49 3PY -0.00030 0.00712 0.04761 -0.06929 -0.00081 50 3PZ 0.01240 0.01341 0.03825 -0.05901 -0.00417 51 7 H 1S -0.06529 -0.01060 -0.10291 0.12748 0.30996 52 2S -0.22168 -0.16722 -0.32776 -0.00242 0.42491 53 3PX 0.09974 -0.01595 -0.01455 -0.03665 0.07318 54 3PY 0.00146 0.00803 -0.04828 -0.07071 0.00071 55 3PZ 0.01139 -0.01473 0.04002 0.06105 0.00333 56 8 C 1S 0.00018 0.01438 -0.00053 -0.05207 -0.11976 57 2S 0.00155 0.17301 -0.00584 -0.63987 -1.55845 58 2PX 0.00097 0.06095 0.00065 0.03638 -0.21406 59 2PY 0.00105 0.13314 0.00023 0.13625 0.01884 60 2PZ -0.04234 -0.00150 -0.14564 0.00265 -0.00187 61 3S -0.00625 -0.72284 0.01884 1.98596 4.16006 62 3PX -0.00531 -0.50812 0.00151 0.16268 0.93256 63 3PY -0.00296 -0.34525 -0.00291 -0.66675 -0.15937 64 3PZ -0.07824 0.00354 0.52599 -0.00710 0.00728 65 4XX -0.00251 -0.10530 -0.00268 -0.23196 0.00127 66 4YY 0.00198 0.12259 0.00423 0.31280 -0.18202 67 4ZZ 0.00073 -0.00854 -0.00222 -0.14775 0.01216 68 4XY 0.00097 -0.01634 -0.00187 -0.11327 0.06458 69 4XZ 0.26534 -0.00197 -0.08020 -0.00070 0.00181 70 4YZ -0.03081 -0.00047 0.01627 -0.00327 0.00127 71 9 H 1S 0.00003 -0.03410 -0.00199 -0.22551 -0.39326 72 2S -0.00162 -0.19129 -0.00313 -0.40180 -0.23424 73 3PX 0.00045 0.02975 0.00113 0.09978 -0.01516 74 3PY -0.00116 -0.05529 -0.00126 -0.13929 0.04560 75 3PZ -0.08382 0.00097 0.06889 0.00047 -0.00055 76 10 H 1S 0.04960 0.10153 -0.11202 -0.16736 -0.45057 77 2S 0.05427 0.12167 -0.21346 -0.06623 -0.47686 78 3PX 0.07652 -0.01194 0.00204 -0.04375 0.06245 79 3PY 0.01821 0.00842 -0.02891 0.05905 -0.03643 80 3PZ 0.00424 -0.01773 0.02876 -0.05961 0.02372 81 11 H 1S -0.04727 0.10211 0.10832 -0.17099 -0.44963 82 2S -0.05420 0.12494 0.21242 -0.07557 -0.47245 83 3PX -0.07644 -0.01099 -0.00313 -0.04178 0.06036 84 3PY -0.01739 0.00908 0.03099 0.05814 -0.03618 85 3PZ 0.00498 0.01783 0.03000 0.05712 -0.02240 86 12 C 1S 0.00099 0.03582 0.10589 0.00684 0.03483 87 2S 0.02459 0.65383 1.40121 0.07253 0.44879 88 2PX 0.06900 0.15195 0.00018 -0.16555 -0.09395 89 2PY -0.00834 0.07953 -0.02842 0.02548 0.06413 90 2PZ 0.00254 -0.07194 -0.18234 -0.00564 -0.00734 91 3S -0.02091 -1.46109 -3.92161 -0.21390 -1.22943 92 3PX -0.03039 -0.28083 -0.02903 0.57294 0.39851 93 3PY 0.08207 -0.41158 -0.09459 -0.07961 -0.33398 94 3PZ -0.03235 -0.03098 0.91749 0.04370 0.09712 95 4XX -0.01062 -0.05009 0.03434 -0.00071 0.01243 96 4YY 0.01130 0.20159 0.06196 0.04565 0.01433 97 4ZZ 0.00431 -0.07925 0.05618 -0.03254 0.01675 98 4XY -0.04696 -0.02752 0.01646 0.01313 -0.03158 99 4XZ 0.27508 0.00474 0.01652 -0.16949 0.12048 100 4YZ 0.02207 -0.03935 0.00527 -0.02176 0.00182 101 13 H 1S -0.08017 0.06215 0.39635 -0.02312 0.02280 102 2S 0.11699 0.25409 0.58029 -0.31392 -0.12647 103 3PX -0.01438 -0.03663 0.00849 0.02201 0.01667 104 3PY -0.00143 -0.03774 -0.00137 0.01976 0.01680 105 3PZ 0.08422 -0.01353 0.06038 -0.09574 0.01303 106 14 H 1S -0.00400 0.25356 0.30677 0.04343 0.18147 107 2S -0.02148 0.36023 0.14840 0.05876 0.23229 108 3PX 0.09308 -0.03136 0.00804 -0.00413 0.06034 109 3PY 0.01606 0.01419 0.02427 0.00138 -0.01856 110 3PZ -0.00514 -0.00377 -0.00272 0.00011 0.01800 111 15 H 1S 0.03049 0.07120 0.39046 0.08288 0.18570 112 2S 0.04513 -0.05293 0.51374 0.22236 0.21184 113 3PX -0.00107 0.03847 -0.00015 0.04315 0.02918 114 3PY -0.01274 -0.05508 0.00257 -0.03810 -0.03661 115 3PZ -0.08079 -0.02176 0.03784 0.08763 -0.03194 116 16 N 1S -0.00001 0.00093 0.00014 0.00904 -0.01137 117 2S 0.00124 0.19897 0.00099 0.03657 -0.06354 118 2PX 0.00147 0.19791 -0.00057 -0.07323 0.03257 119 2PY -0.00015 -0.03832 -0.00019 0.01586 -0.00470 120 2PZ 0.03322 -0.00131 -0.02528 0.00137 -0.00046 121 3S 0.00311 0.18497 -0.00491 -0.25246 0.38113 122 3PX -0.00473 -0.63617 0.00567 0.61049 0.89248 123 3PY -0.00222 -0.13293 0.00776 -0.28468 -0.26355 124 3PZ -0.19914 0.01100 1.16626 -0.01853 0.00702 125 4XX 0.00371 0.12335 0.00046 0.06038 -0.07818 126 4YY -0.00552 -0.22151 -0.00107 -0.06848 0.01952 127 4ZZ 0.00253 0.19660 0.00111 0.03618 0.01276 128 4XY -0.00131 0.04714 0.00082 0.03646 0.06639 129 4XZ -0.43079 0.00363 0.03943 -0.00238 0.00014 130 4YZ -0.05944 0.00391 -0.05004 0.00078 0.00020 131 17 C 1S -0.00054 -0.00771 0.00008 -0.00218 -0.00090 132 2S -0.00906 -1.15679 0.00363 0.12276 -0.07617 133 2PX 0.00410 0.16303 -0.00102 -0.06170 -0.02202 134 2PY -0.00010 0.12083 -0.00011 -0.04269 0.05859 135 2PZ 0.04102 0.00116 -0.06841 -0.00059 0.00005 136 3S 0.01253 2.90523 0.02626 0.80720 0.20763 137 3PX -0.03890 -2.77681 0.02837 0.36008 -0.30222 138 3PY 0.01623 1.04674 -0.01456 -0.04576 0.01649 139 3PZ -0.36102 -0.00342 0.03463 -0.00326 0.00098 140 4XX -0.00006 -0.00445 -0.00192 -0.19378 0.14790 141 4YY 0.00096 -0.10098 0.00565 0.27114 0.00630 142 4ZZ -0.00090 0.03453 -0.00396 -0.08731 -0.15546 143 4XY 0.00091 -0.08099 -0.00281 -0.20648 0.15445 144 4XZ -0.16645 -0.00046 0.09325 0.00245 -0.00245 145 4YZ 0.11600 0.00083 0.27616 -0.00858 0.00052 146 18 N 1S -0.00036 -0.02256 0.00055 0.01050 -0.00171 147 2S -0.00817 0.32559 0.00728 0.09183 0.06414 148 2PX 0.00098 -0.34750 0.00288 0.13395 -0.08487 149 2PY -0.00139 0.09561 0.00190 0.13055 -0.04502 150 2PZ 0.04372 0.00061 0.06103 -0.00281 0.00109 151 3S 0.03934 0.86431 -0.04663 -0.73746 0.04312 152 3PX -0.00895 0.23243 0.01257 0.16711 0.07175 153 3PY 0.00696 0.12108 -0.00811 -0.20996 0.03060 154 3PZ 0.19223 0.00298 -0.07673 0.00073 -0.00033 155 4XX -0.00101 -0.02446 0.00418 0.15780 -0.04600 156 4YY -0.00081 -0.00517 -0.00035 -0.09590 0.13304 157 4ZZ -0.00185 0.07762 -0.00087 -0.01928 -0.07419 158 4XY 0.00018 0.04122 0.00230 0.11437 -0.00570 159 4XZ 0.08659 0.00119 0.08433 -0.00477 0.00101 160 4YZ -0.04476 -0.00031 0.10996 -0.00192 -0.00073 86 87 88 89 90 V V V V V Eigenvalues -- 1.26315 1.29063 1.30731 1.34494 1.37101 1 1 C 1S 0.00116 -0.01193 0.05015 0.00787 0.03366 2 2S 0.00453 -0.15120 0.57493 0.14904 0.41869 3 2PX -0.11946 0.07624 -0.04171 -0.06800 0.02407 4 2PY -0.10257 -0.11322 0.07374 0.03084 0.03810 5 2PZ 0.03909 0.06475 -0.03104 0.01015 0.07865 6 3S -0.14200 0.40866 -1.94469 -0.27791 -1.10332 7 3PX 0.44952 -0.30389 -0.07557 0.25695 0.02975 8 3PY 0.27529 0.45252 -0.36846 0.01601 -0.14089 9 3PZ -0.22326 -0.24023 -0.20919 0.04954 -0.34460 10 4XX -0.06630 -0.13070 0.04462 0.00038 -0.01033 11 4YY 0.19929 0.36046 0.00405 -0.01538 0.04502 12 4ZZ -0.13444 -0.24360 0.01133 0.03551 -0.01111 13 4XY 0.03830 -0.08613 0.03559 0.02786 -0.06168 14 4XZ 0.30735 -0.16276 -0.00136 0.08882 0.00138 15 4YZ 0.04213 0.01481 -0.02107 0.00971 0.04036 16 2 H 1S -0.01810 0.00627 0.16654 -0.03381 0.18262 17 2S -0.10616 0.17693 0.35291 0.00861 -0.03809 18 3PX 0.01028 -0.07346 -0.03364 0.01584 -0.02620 19 3PY 0.00245 -0.09776 -0.06614 -0.00419 -0.01342 20 3PZ 0.09756 -0.11970 -0.00927 0.04020 -0.03273 21 3 H 1S 0.05111 -0.04376 0.10504 0.05526 0.21195 22 2S 0.28228 -0.01897 0.12437 0.12923 0.04415 23 3PX 0.07433 0.04657 -0.01252 0.01047 -0.00245 24 3PY -0.06059 -0.04909 0.01297 -0.00494 -0.02354 25 3PZ -0.15799 0.01657 0.02173 -0.03516 -0.04343 26 4 H 1S -0.02840 -0.09509 0.21987 0.01652 0.11418 27 2S -0.12869 -0.28026 0.25768 0.06862 0.05439 28 3PX -0.06781 0.01195 0.02142 0.01301 -0.02875 29 3PY 0.08603 0.17441 -0.02519 -0.01589 0.01135 30 3PZ 0.05312 0.10332 -0.01258 -0.00586 -0.00556 31 5 C 1S 0.00043 -0.00089 -0.08722 -0.02613 0.00064 32 2S 0.00219 -0.01097 -1.17075 -0.11673 0.00761 33 2PX -0.00371 0.00207 0.06187 -0.10847 -0.00070 34 2PY 0.00177 0.00062 0.18750 -0.08694 -0.00072 35 2PZ -0.13476 -0.06430 -0.00142 -0.00005 0.03624 36 3S 0.01005 0.00795 1.73665 1.48468 -0.02350 37 3PX 0.02223 -0.01600 -0.64290 0.69129 -0.00311 38 3PY -0.00571 0.00231 -0.35797 -0.18689 0.00485 39 3PZ 0.79238 0.22217 -0.00267 0.00592 0.01440 40 4XX -0.00305 -0.00006 -0.02027 -0.02839 0.00054 41 4YY 0.00606 -0.00171 -0.08379 -0.01337 0.00093 42 4ZZ -0.00274 0.00100 0.03740 0.04086 -0.00113 43 4XY -0.00630 0.00175 0.11122 -0.08835 -0.00009 44 4XZ -0.38576 -0.01907 -0.00657 0.00199 -0.00802 45 4YZ -0.13235 -0.03469 0.00203 0.00038 0.07765 46 6 H 1S 0.12771 0.00170 -0.33736 -0.09776 0.03005 47 2S 0.26684 0.09442 -0.16121 -0.08704 -0.00043 48 3PX 0.14754 0.02881 0.03557 0.03581 -0.01503 49 3PY 0.09190 0.00762 -0.05420 0.01093 -0.00579 50 3PZ 0.05749 0.01150 -0.02851 0.01672 -0.01426 51 7 H 1S -0.12370 -0.00912 -0.33855 -0.09876 -0.02519 52 2S -0.26043 -0.09944 -0.16248 -0.08952 0.00258 53 3PX -0.14607 -0.02883 0.03399 0.03745 0.01460 54 3PY -0.08753 -0.00882 -0.05617 0.01048 0.00619 55 3PZ 0.05546 0.01211 0.02971 -0.01630 -0.01441 56 8 C 1S -0.00004 0.00038 -0.01360 -0.04237 0.00014 57 2S -0.00008 0.00384 -0.27332 -0.58225 0.00294 58 2PX -0.00284 0.00144 0.02323 -0.05095 0.00016 59 2PY -0.00224 -0.00001 0.11789 0.04662 -0.00041 60 2PZ 0.07675 -0.16744 0.00111 -0.00049 0.06243 61 3S -0.00621 -0.00902 0.81365 1.69796 -0.00787 62 3PX 0.00647 -0.00613 -0.07320 0.40793 -0.00061 63 3PY 0.01201 -0.00043 -0.49412 -0.24586 0.00167 64 3PZ -0.24810 0.66724 -0.00649 0.00330 -0.19160 65 4XX 0.00399 -0.00079 0.02908 -0.01402 -0.00038 66 4YY -0.00641 0.00010 -0.02572 0.01747 0.00016 67 4ZZ 0.00212 0.00124 -0.01416 -0.03859 0.00029 68 4XY 0.00172 0.00193 0.00789 -0.01904 0.00014 69 4XZ -0.12961 0.37953 -0.00547 0.00143 0.02983 70 4YZ 0.00713 -0.03225 0.00040 -0.00053 0.00418 71 9 H 1S 0.00156 0.00023 -0.15046 -0.16392 0.00101 72 2S 0.00762 -0.00248 -0.32466 -0.16353 0.00192 73 3PX -0.00174 0.00012 0.01176 0.03544 -0.00019 74 3PY 0.00284 -0.00056 -0.02478 -0.03825 0.00016 75 3PZ 0.02419 -0.04909 0.00113 0.00010 -0.02071 76 10 H 1S 0.02352 -0.06639 -0.01404 -0.16643 0.01780 77 2S 0.10422 -0.26321 0.02670 -0.11705 0.09586 78 3PX -0.05910 0.17745 -0.02390 -0.00550 0.00490 79 3PY 0.01905 -0.02796 -0.02570 0.00431 0.01087 80 3PZ -0.02398 0.05044 0.01435 -0.00222 -0.01221 81 11 H 1S -0.02532 0.06997 -0.01546 -0.16597 -0.01698 82 2S -0.10844 0.26694 0.01849 -0.11649 -0.09570 83 3PX 0.06162 -0.17838 -0.01858 -0.00678 -0.00451 84 3PY -0.02147 0.02830 -0.02668 0.00448 -0.01082 85 3PZ -0.02565 0.04945 -0.01523 0.00241 -0.01191 86 12 C 1S -0.00134 0.01250 0.05068 0.00781 -0.03427 87 2S -0.00507 0.15719 0.58410 0.14783 -0.42554 88 2PX 0.12527 -0.07696 -0.03745 -0.06878 -0.02354 89 2PY 0.10281 0.11451 0.07189 0.03068 -0.03754 90 2PZ 0.03799 0.06374 0.02893 -0.01032 0.07826 91 3S 0.15104 -0.43289 -1.97455 -0.27372 1.12813 92 3PX -0.46290 0.30067 -0.09340 0.25843 -0.02845 93 3PY -0.27960 -0.45783 -0.36328 0.01648 0.14026 94 3PZ -0.22431 -0.23084 0.22139 -0.05128 -0.34910 95 4XX 0.06412 0.13237 0.04342 0.00087 0.00986 96 4YY -0.19930 -0.36015 0.00896 -0.01635 -0.04381 97 4ZZ 0.13629 0.24228 0.00836 0.03605 0.00975 98 4XY -0.03638 0.08500 0.03413 0.02774 0.06070 99 4XZ 0.31530 -0.16472 0.00929 -0.09049 0.00086 100 4YZ 0.04671 0.02376 0.02281 -0.00900 0.04084 101 13 H 1S 0.01757 -0.00377 0.16761 -0.03463 -0.18439 102 2S 0.10897 -0.16885 0.36901 0.00932 0.03275 103 3PX -0.01041 0.07292 -0.03495 0.01632 0.02649 104 3PY -0.00085 0.09500 -0.06750 -0.00457 0.01402 105 3PZ 0.10070 -0.12038 0.01422 -0.04081 -0.03295 106 14 H 1S 0.02804 0.09733 0.22133 0.01632 -0.11652 107 2S 0.12886 0.28244 0.25660 0.06821 -0.05724 108 3PX 0.06816 -0.01212 0.02240 0.01322 0.02817 109 3PY -0.08571 -0.17331 -0.02292 -0.01616 -0.01104 110 3PZ 0.05459 0.10533 0.01154 0.00621 -0.00549 111 15 H 1S -0.05215 0.04409 0.10487 0.05439 -0.21323 112 2S -0.28991 0.02036 0.12398 0.12998 -0.04647 113 3PX -0.07462 -0.04710 -0.01251 0.01044 0.00280 114 3PY 0.05903 0.04991 0.01281 -0.00444 0.02264 115 3PZ -0.16240 0.01570 -0.02523 0.03565 -0.04346 116 16 N 1S -0.00026 -0.00002 -0.00666 0.02514 0.00010 117 2S 0.00072 -0.00246 -0.26630 0.31076 0.00230 118 2PX 0.00321 -0.00182 -0.15355 0.00667 0.00099 119 2PY -0.00019 0.00019 0.02565 0.04169 -0.00010 120 2PZ 0.04658 0.00050 -0.00097 0.00015 0.03709 121 3S 0.00480 0.00412 0.50232 -1.14515 -0.00371 122 3PX -0.00563 -0.00148 0.08471 0.16097 -0.00067 123 3PY 0.00664 -0.00634 -0.94601 -0.28013 0.00340 124 3PZ -0.24042 0.09776 0.01355 -0.00103 -0.46168 125 4XX -0.00195 0.00067 0.00677 0.00725 0.00011 126 4YY 0.00118 -0.00076 -0.02602 0.09067 0.00045 127 4ZZ 0.00031 -0.00050 -0.05617 0.04721 0.00017 128 4XY -0.00059 -0.00017 -0.01941 -0.08340 0.00086 129 4XZ -0.06811 0.00447 0.00038 0.00047 0.05367 130 4YZ -0.02189 -0.01877 0.00067 -0.00069 0.05085 131 17 C 1S 0.00043 -0.00026 -0.01073 0.00472 -0.00005 132 2S -0.00377 0.00031 0.08989 0.31276 -0.00362 133 2PX -0.00051 0.00127 0.09486 -0.02858 0.00038 134 2PY 0.00247 -0.00108 -0.04527 -0.05580 0.00180 135 2PZ -0.06725 0.03368 -0.00220 0.00149 0.06290 136 3S 0.03839 -0.04824 -4.49965 -1.30493 0.02900 137 3PX 0.04048 -0.04245 -2.79970 0.80694 0.00031 138 3PY -0.02799 0.02446 1.60869 -0.33118 -0.00347 139 3PZ -0.02521 -0.09771 0.01000 -0.00025 -0.16807 140 4XX 0.00702 -0.00284 -0.17921 -0.05370 0.00046 141 4YY -0.00896 0.00285 0.15015 -0.53661 0.00627 142 4ZZ 0.00122 0.00073 0.07816 0.56009 -0.00683 143 4XY 0.00330 0.00137 0.16852 -0.17560 0.00096 144 4XZ 0.15931 -0.06930 0.00718 0.00204 0.34746 145 4YZ -0.11415 -0.01430 0.00025 0.00836 0.54745 146 18 N 1S 0.00075 -0.00083 -0.06407 0.00111 0.00021 147 2S 0.01913 -0.01759 -1.30208 -0.11009 0.00534 148 2PX -0.00518 0.00103 0.00894 0.03670 -0.00018 149 2PY -0.00261 0.00023 -0.00842 -0.07527 0.00173 150 2PZ -0.05832 0.01112 -0.00162 0.00070 -0.03771 151 3S -0.08016 0.08285 6.20413 -0.04595 -0.02025 152 3PX 0.02677 -0.02589 -1.95610 -0.11408 0.00797 153 3PY -0.01000 0.01280 1.01236 0.04400 -0.00372 154 3PZ -0.01146 0.04624 0.00209 0.00032 0.07738 155 4XX -0.00166 -0.00141 -0.14664 -0.15092 0.00428 156 4YY 0.00461 -0.00174 -0.10794 -0.29078 0.00191 157 4ZZ 0.00361 -0.00270 -0.17115 0.41954 -0.00461 158 4XY -0.00357 0.00143 0.07555 -0.27552 0.00482 159 4XZ -0.09299 0.03515 -0.00288 0.00576 0.23679 160 4YZ 0.03704 -0.04192 0.00394 0.00480 0.51182 91 92 93 94 95 V V V V V Eigenvalues -- 1.45207 1.52372 1.55014 1.59995 1.60936 1 1 C 1S 0.02643 0.00360 0.04585 0.01272 0.00154 2 2S 0.16643 -0.03556 0.25406 -0.12270 -0.37803 3 2PX 0.02586 -0.02084 0.02441 -0.00785 0.02266 4 2PY 0.01288 0.03596 -0.09510 -0.08819 -0.11865 5 2PZ -0.06874 0.02751 -0.19039 -0.11801 -0.18266 6 3S -0.64640 0.52408 -1.86311 -0.19185 0.57858 7 3PX 0.10032 -0.03041 -0.09270 0.05007 0.00851 8 3PY -0.31424 0.25546 -0.46670 0.02877 0.22647 9 3PZ -0.01306 0.11948 -0.43383 0.01155 0.40888 10 4XX -0.02891 -0.10878 0.02637 -0.03046 -0.16178 11 4YY -0.06302 0.08827 0.02299 -0.02029 0.06163 12 4ZZ 0.10854 0.04053 -0.02376 0.08028 0.13724 13 4XY 0.02614 0.01030 0.00727 -0.04204 -0.05456 14 4XZ 0.12036 0.03216 -0.04008 -0.08860 -0.01238 15 4YZ 0.04698 0.08925 -0.03267 0.12026 0.31258 16 2 H 1S 0.15253 0.05620 0.19831 0.04856 0.02737 17 2S -0.17041 0.00446 0.08378 -0.03657 -0.06665 18 3PX 0.03504 -0.00863 0.01208 0.01382 0.01291 19 3PY 0.01464 -0.07111 -0.01586 -0.02688 -0.06726 20 3PZ 0.04908 -0.00937 0.00549 -0.09365 -0.07321 21 3 H 1S 0.12358 0.02895 0.10154 0.07035 0.09919 22 2S -0.03932 -0.03064 0.09386 0.02437 -0.08478 23 3PX -0.00698 0.02282 0.00113 -0.03881 0.00777 24 3PY -0.01844 -0.05076 -0.01902 0.03698 -0.10945 25 3PZ -0.06314 -0.07872 0.03288 0.12704 -0.10255 26 4 H 1S 0.09481 -0.00266 0.18123 0.09602 0.09675 27 2S 0.18976 -0.14792 0.19928 -0.01814 -0.03782 28 3PX -0.03479 0.02649 -0.00412 0.03655 -0.02631 29 3PY -0.05808 0.03042 -0.01867 -0.08131 0.04030 30 3PZ -0.04469 0.02452 -0.01967 -0.11048 -0.02948 31 5 C 1S -0.06320 -0.00014 0.00158 -0.01061 0.00012 32 2S -0.80567 0.00748 -0.47366 0.37131 -0.00717 33 2PX 0.14277 0.00246 0.23946 -0.18800 0.00168 34 2PY 0.02202 -0.00442 0.27254 -0.16040 0.00258 35 2PZ -0.00038 0.01238 -0.00153 -0.00013 -0.04866 36 3S 4.09308 -0.03451 2.03062 -0.33539 0.01392 37 3PX 1.55730 -0.01307 1.23886 0.64336 -0.00680 38 3PY -0.48285 0.01037 -0.67976 0.39860 -0.00755 39 3PZ 0.02076 -0.95363 -0.00246 0.00010 0.35551 40 4XX 0.09090 -0.00040 0.04108 -0.16589 0.00271 41 4YY -0.11166 -0.00288 0.10146 -0.16127 0.00345 42 4ZZ -0.01766 0.00283 -0.12242 0.26876 -0.00515 43 4XY -0.17777 0.00084 0.05596 -0.35079 0.00470 44 4XZ 0.00539 -0.09315 0.00185 0.00375 0.14563 45 4YZ 0.00015 -0.04086 -0.00324 0.00297 0.04441 46 6 H 1S -0.22012 -0.22778 0.06022 -0.14729 0.06608 47 2S -0.16982 -0.23550 0.08163 0.09401 0.10457 48 3PX 0.01628 0.15227 -0.02018 -0.06900 -0.21753 49 3PY -0.00720 -0.13383 0.04480 -0.10633 -0.01811 50 3PZ -0.01196 -0.08120 -0.01707 0.02366 0.03097 51 7 H 1S -0.22544 0.22440 0.06735 -0.14718 -0.06095 52 2S -0.17675 0.23306 0.08550 0.09243 -0.10754 53 3PX 0.02075 -0.14895 -0.02349 -0.06340 0.21870 54 3PY -0.00894 0.13158 0.04947 -0.10454 0.02223 55 3PZ 0.01426 -0.08367 0.01495 -0.02251 0.03221 56 8 C 1S 0.00337 0.00012 0.01792 0.00534 -0.00021 57 2S 0.05265 0.00382 -0.04231 -0.19088 0.00219 58 2PX -0.06958 0.00150 -0.19251 -0.12719 0.00224 59 2PY 0.08418 -0.00069 0.11330 0.07595 -0.00165 60 2PZ -0.00051 -0.02156 -0.00122 -0.00086 -0.00843 61 3S -0.82140 -0.01023 -0.83446 0.16827 0.00235 62 3PX -0.31670 -0.00822 -0.09387 0.28791 -0.00260 63 3PY -0.12404 -0.00514 0.22913 0.04655 -0.00027 64 3PZ 0.00406 -0.24738 -0.00463 0.00019 0.09996 65 4XX -0.16151 -0.00316 0.04475 0.09662 -0.00102 66 4YY 0.23044 0.00549 -0.10298 -0.05429 0.00101 67 4ZZ -0.07410 -0.00211 0.06076 -0.02066 -0.00047 68 4XY 0.05306 -0.00071 0.05774 -0.18027 0.00270 69 4XZ 0.00254 -0.21024 -0.00306 -0.00051 -0.04362 70 4YZ -0.00211 0.01202 0.00141 0.00045 0.03102 71 9 H 1S -0.10310 -0.00218 0.08699 0.15425 -0.00302 72 2S 0.03909 -0.00160 0.15506 0.00225 0.00027 73 3PX 0.17497 0.00324 -0.06413 -0.02253 0.00046 74 3PY -0.17159 -0.00294 0.05456 -0.02015 0.00063 75 3PZ 0.00084 0.03108 0.00010 0.00097 0.04782 76 10 H 1S 0.04001 0.05182 0.03832 0.00275 -0.04850 77 2S 0.20421 0.05749 0.10811 -0.01493 0.00192 78 3PX -0.06907 -0.13385 0.02466 -0.05286 -0.08309 79 3PY 0.04323 0.01677 -0.02857 0.04596 0.02415 80 3PZ -0.03621 -0.01902 0.03191 0.00109 -0.00511 81 11 H 1S 0.04134 -0.04982 0.03717 0.00379 0.04791 82 2S 0.20646 -0.05500 0.10679 -0.01592 -0.00254 83 3PX -0.07271 0.13212 0.02765 -0.04917 0.08455 84 3PY 0.04398 -0.01512 -0.02931 0.04507 -0.02535 85 3PZ 0.03594 -0.01639 -0.03209 -0.00208 -0.00447 86 12 C 1S 0.02635 -0.00453 0.04555 0.01265 -0.00198 87 2S 0.16284 0.02703 0.25019 -0.11210 0.38236 88 2PX 0.02422 0.01938 0.02330 -0.00887 -0.02151 89 2PY 0.01479 -0.03517 -0.09416 -0.08401 0.11992 90 2PZ 0.06811 0.02565 0.19319 0.11425 -0.18850 91 3S -0.62628 -0.48113 -1.86649 -0.21347 -0.56935 92 3PX 0.10298 0.03976 -0.09040 0.05041 -0.01362 93 3PY -0.30856 -0.24174 -0.46800 0.01932 -0.22312 94 3PZ 0.01324 0.10986 0.43963 0.00082 0.41135 95 4XX -0.03010 0.10762 0.02951 -0.02493 0.16219 96 4YY -0.06292 -0.08996 0.02019 -0.02538 -0.05378 97 4ZZ 0.10999 -0.03839 -0.02457 0.07879 -0.14643 98 4XY 0.02536 -0.00906 0.00821 -0.03889 0.05451 99 4XZ -0.12302 0.02626 0.04080 0.08863 -0.01337 100 4YZ -0.04646 0.08854 0.03399 -0.10934 0.31524 101 13 H 1S 0.15342 -0.05991 0.19708 0.04729 -0.02860 102 2S -0.17366 -0.00828 0.08007 -0.03497 0.06712 103 3PX 0.03517 0.00912 0.01245 0.01344 -0.01305 104 3PY 0.01282 0.07200 -0.01421 -0.02305 0.06715 105 3PZ -0.04986 -0.01243 -0.00579 0.09170 -0.07615 106 14 H 1S 0.09401 -0.00259 0.18059 0.09350 -0.09990 107 2S 0.18579 0.14509 0.20274 -0.01559 0.03829 108 3PX -0.03417 -0.02695 -0.00414 0.03684 0.02515 109 3PY -0.05716 -0.03030 -0.01946 -0.08148 -0.03784 110 3PZ 0.04492 0.02489 0.02090 0.11104 -0.03280 111 15 H 1S 0.12365 -0.02859 0.09941 0.06674 -0.10176 112 2S -0.03979 0.03079 0.09496 0.02742 0.08227 113 3PX -0.00675 -0.02313 0.00027 -0.03890 -0.00595 114 3PY -0.01852 0.05006 -0.01746 0.03917 0.10682 115 3PZ 0.06541 -0.07435 -0.03488 -0.13137 -0.10062 116 16 N 1S -0.04394 0.00060 -0.10045 -0.01941 0.00044 117 2S -0.54600 0.01102 -1.77584 -0.39644 0.00968 118 2PX 0.08625 0.00193 -0.14288 0.17303 -0.00294 119 2PY -0.04364 -0.00205 -0.02041 0.19280 -0.00130 120 2PZ 0.00210 -0.12994 -0.00219 0.00183 0.25334 121 3S 1.65724 -0.02815 4.86785 1.06256 -0.02565 122 3PX -0.52947 -0.00887 0.16242 0.12372 -0.00080 123 3PY 0.23934 0.02195 -0.42368 -0.21785 0.00263 124 3PZ -0.01569 1.00453 0.01516 0.00738 0.01425 125 4XX -0.40168 -0.00431 -0.06665 -0.10036 0.00137 126 4YY 0.19493 0.00835 -0.24402 -0.29061 0.01038 127 4ZZ -0.02358 -0.00088 -0.18614 0.29466 -0.00964 128 4XY -0.02911 0.00061 0.09210 -0.44196 0.00575 129 4XZ -0.00131 0.05460 0.00131 0.00279 0.02535 130 4YZ -0.00358 0.19255 0.00260 0.01144 0.50453 131 17 C 1S 0.02273 -0.00023 0.01976 0.00221 -0.00005 132 2S 0.27347 0.00045 0.34786 0.07412 -0.00277 133 2PX 0.04480 0.00093 -0.10554 0.06467 -0.00029 134 2PY -0.02196 -0.00336 0.11885 0.06270 -0.00064 135 2PZ -0.00078 0.08425 0.00064 -0.00053 -0.02652 136 3S 0.00943 -0.03762 0.92255 -0.17507 0.01212 137 3PX 3.42070 -0.05732 3.52575 0.27220 0.00671 138 3PY -2.13095 0.02909 -1.72062 -0.30067 -0.00249 139 3PZ -0.00176 0.55206 0.00887 0.00080 -0.19861 140 4XX 0.28024 0.00186 -0.05640 -0.02358 0.00110 141 4YY -0.17966 -0.00102 0.05649 0.02057 -0.00043 142 4ZZ -0.16512 0.00007 -0.02445 -0.01401 -0.00095 143 4XY 0.19888 0.00497 -0.17103 -0.05440 0.00044 144 4XZ 0.00183 -0.44556 -0.00746 0.00040 0.12467 145 4YZ -0.00068 0.22835 0.00446 0.00089 -0.03855 146 18 N 1S 0.03979 -0.00079 0.03925 0.00276 0.00009 147 2S 0.54682 -0.01762 0.73263 -0.02824 0.00391 148 2PX 0.02469 0.00070 0.07768 0.06386 -0.00112 149 2PY -0.18432 -0.00243 0.04880 0.00307 -0.00027 150 2PZ -0.00168 0.24796 0.00428 -0.00030 -0.07489 151 3S -3.97748 0.08885 -4.42993 -0.22451 -0.01517 152 3PX 1.06568 -0.02604 1.15434 0.02562 0.00557 153 3PY -0.36251 0.01494 -0.70031 -0.00566 -0.00223 154 3PZ -0.00263 -0.33275 -0.01040 -0.00017 0.12656 155 4XX -0.05579 -0.00284 0.15857 0.14132 -0.00293 156 4YY 0.35603 0.00788 -0.26994 -0.07947 -0.00081 157 4ZZ -0.12224 -0.00932 0.27905 -0.06495 0.00424 158 4XY -0.14351 0.00079 -0.07345 0.11158 -0.00362 159 4XZ -0.00355 0.43477 0.00723 -0.00355 -0.22583 160 4YZ 0.00331 -0.18527 -0.00135 -0.00366 -0.09540 96 97 98 99 100 V V V V V Eigenvalues -- 1.61372 1.63375 1.65736 1.66708 1.68683 1 1 C 1S 0.00482 0.00193 -0.00081 -0.01328 -0.01727 2 2S 0.18578 0.04998 0.05178 0.21237 0.15105 3 2PX -0.00394 0.04308 0.03208 -0.03126 -0.00892 4 2PY 0.07181 -0.00605 -0.03087 0.19213 0.20067 5 2PZ 0.02621 0.00452 0.04450 0.27224 0.22218 6 3S -0.45937 -0.21228 -0.06040 0.82799 1.06384 7 3PX 0.09458 0.10529 0.52651 -0.21370 0.02541 8 3PY -0.16048 -0.03037 -0.17977 -0.41365 0.46146 9 3PZ -0.23692 -0.05365 0.08072 0.34019 -0.09778 10 4XX -0.03420 0.05759 0.24153 0.18445 -0.11514 11 4YY 0.12757 -0.05606 -0.19414 -0.23103 0.20117 12 4ZZ -0.10742 -0.00474 -0.07022 0.01737 -0.14029 13 4XY -0.05694 -0.10443 -0.03659 0.10126 -0.04908 14 4XZ -0.00449 0.15110 0.26619 -0.13894 0.07086 15 4YZ -0.16218 -0.02070 -0.00169 -0.04197 -0.15961 16 2 H 1S 0.01897 -0.18154 -0.27299 -0.00252 -0.04168 17 2S -0.05680 0.15532 -0.04561 -0.23885 -0.04005 18 3PX -0.03835 0.01639 -0.00548 0.01740 -0.04944 19 3PY -0.06656 0.10310 0.13263 0.04515 -0.05514 20 3PZ -0.09915 0.19961 0.16099 -0.02938 0.03685 21 3 H 1S 0.06901 0.15481 0.03879 -0.22082 0.02971 22 2S 0.01005 -0.05491 0.14511 -0.24812 -0.06026 23 3PX 0.04373 0.01684 -0.03329 -0.00606 0.06547 24 3PY -0.04231 -0.06809 0.04535 0.10615 -0.06093 25 3PZ 0.00835 -0.17554 -0.08404 0.14229 -0.05588 26 4 H 1S -0.11905 0.00242 0.14019 0.10979 -0.21942 27 2S 0.13199 0.01706 0.01708 0.01575 -0.22702 28 3PX -0.01352 -0.00843 -0.07074 0.05555 -0.00415 29 3PY 0.16512 -0.01348 -0.06419 -0.13780 0.05624 30 3PZ 0.18333 -0.00376 -0.07380 -0.08977 0.12616 31 5 C 1S -0.00147 -0.00092 0.03829 -0.06411 -0.01212 32 2S 0.00378 -0.00984 0.39680 -0.90073 -0.11029 33 2PX -0.01873 -0.00051 0.01362 0.08209 -0.02574 34 2PY -0.02993 -0.00003 -0.04562 0.11827 -0.01682 35 2PZ 0.00019 -0.00904 0.00065 -0.00151 -0.05297 36 3S 0.14382 0.05677 -2.51954 4.44437 0.86069 37 3PX 0.41276 0.01342 -0.43031 1.69056 0.15536 38 3PY -0.06845 -0.01411 0.39709 -1.23750 -0.18382 39 3PZ -0.00008 -0.21932 0.00092 0.00095 -0.62074 40 4XX 0.12542 -0.00026 -0.04762 0.03200 -0.01440 41 4YY -0.01473 0.00007 0.08430 0.19164 0.00878 42 4ZZ -0.10461 0.00033 -0.04283 -0.18086 0.00239 43 4XY -0.12396 0.00040 -0.01822 -0.02151 -0.00354 44 4XZ 0.00146 0.04269 -0.00345 0.00896 0.37450 45 4YZ -0.00105 -0.08269 -0.00002 -0.00473 -0.02976 46 6 H 1S 0.07918 -0.15844 0.13670 -0.15766 -0.19921 47 2S -0.02025 0.04684 0.08742 -0.01826 -0.16656 48 3PX 0.01951 -0.09454 0.00144 -0.03530 -0.22056 49 3PY 0.00872 -0.14185 0.01736 0.02741 -0.07424 50 3PZ -0.00916 -0.06488 0.01563 -0.00711 0.01337 51 7 H 1S 0.07977 0.15273 0.13372 -0.15074 0.11466 52 2S -0.01935 -0.05022 0.08524 -0.01381 0.09618 53 3PX 0.01855 0.09494 0.00120 -0.03083 0.22815 54 3PY 0.00925 0.14104 0.01621 0.02981 0.07069 55 3PZ 0.00894 -0.06633 -0.01656 0.00845 0.00695 56 8 C 1S 0.00576 -0.00043 0.03543 -0.02963 -0.00265 57 2S -0.38496 -0.00336 -0.09174 -0.38473 -0.03587 58 2PX -0.24713 0.00130 -0.34520 -0.03312 0.00149 59 2PY 0.11165 -0.00059 0.22380 -0.01760 0.00763 60 2PZ -0.00116 0.05036 -0.00117 -0.00117 -0.04909 61 3S 0.35571 0.02025 -1.76461 1.30589 0.11026 62 3PX 0.38004 0.00551 -0.32649 0.35208 0.07427 63 3PY -0.23694 -0.00227 0.16408 -0.55352 0.04127 64 3PZ 0.00139 0.17476 0.00450 -0.00851 -0.66359 65 4XX 0.28144 0.00028 0.09761 0.06800 0.02182 66 4YY 0.02682 0.00179 -0.04802 0.18160 -0.04661 67 4ZZ -0.26301 -0.00215 0.01291 -0.23272 0.02687 68 4XY -0.23725 0.00081 -0.17281 -0.09469 0.00133 69 4XZ 0.00192 0.16441 0.00461 -0.00589 -0.33602 70 4YZ -0.00247 0.17753 0.00195 -0.00629 -0.16156 71 9 H 1S -0.02175 -0.00213 0.23006 -0.18158 0.00927 72 2S 0.05672 -0.00133 0.10259 -0.17491 0.01330 73 3PX -0.00461 0.00054 -0.14631 0.04300 -0.01776 74 3PY -0.04890 -0.00035 0.05340 -0.02660 0.01488 75 3PZ 0.00039 -0.05075 -0.00144 0.00245 0.11933 76 10 H 1S 0.15206 -0.19825 0.10334 -0.02697 0.15752 77 2S -0.06706 0.07421 0.18924 -0.00269 0.15287 78 3PX -0.12216 0.21374 0.02990 -0.02765 -0.12682 79 3PY 0.08658 -0.08496 -0.00536 0.07626 0.00607 80 3PZ 0.01694 0.01299 0.03880 -0.01166 0.04506 81 11 H 1S 0.15140 0.19571 0.10783 -0.03518 -0.20329 82 2S -0.06687 -0.07711 0.19091 -0.00705 -0.17439 83 3PX -0.12167 -0.21395 0.02603 -0.02045 0.14401 84 3PY 0.08625 0.08522 -0.00497 0.07473 -0.03630 85 3PZ -0.01836 0.01132 -0.03893 0.01142 0.02793 86 12 C 1S 0.00482 -0.00205 -0.00098 -0.01281 0.01970 87 2S 0.18478 -0.04670 0.05710 0.20427 -0.12312 88 2PX -0.00380 -0.04367 0.03202 -0.03028 0.01473 89 2PY 0.07109 0.00940 -0.02783 0.18185 -0.18225 90 2PZ -0.02649 0.00137 -0.04848 -0.26601 0.23008 91 3S -0.45966 0.21960 -0.04795 0.79444 -1.19362 92 3PX 0.09458 -0.10932 0.52383 -0.20826 0.05063 93 3PY -0.15834 0.02748 -0.17403 -0.43350 -0.45350 94 3PZ 0.23859 -0.05626 -0.07470 -0.33863 -0.01984 95 4XX -0.03402 -0.05917 0.24066 0.18859 0.08660 96 4YY 0.13046 0.05570 -0.19016 -0.23821 -0.16900 97 4ZZ -0.11043 0.00667 -0.07422 0.02217 0.14139 98 4XY -0.05760 0.10741 -0.03949 0.10323 0.04305 99 4XZ 0.00522 0.15143 -0.26397 0.13774 0.00835 100 4YZ 0.15835 -0.02028 0.00604 0.04079 -0.14579 101 13 H 1S 0.01869 0.18379 -0.27186 -0.00327 0.05884 102 2S -0.05730 -0.15781 -0.04535 -0.23906 0.01053 103 3PX -0.03857 -0.01713 -0.00590 0.01896 0.04301 104 3PY -0.06515 -0.10226 0.12925 0.04805 0.03274 105 3PZ 0.09961 0.20169 -0.16081 0.02660 0.00305 106 14 H 1S -0.11876 -0.00323 0.13732 0.11621 0.20238 107 2S 0.13238 -0.01677 0.01349 0.02374 0.22740 108 3PX -0.01312 0.00948 -0.07134 0.05611 -0.00414 109 3PY 0.16290 0.01279 -0.06239 -0.13883 -0.05538 110 3PZ -0.18507 -0.00428 0.07233 0.09580 0.11115 111 15 H 1S 0.06934 -0.15657 0.03785 -0.22009 0.00106 112 2S 0.00990 0.05173 0.14467 -0.24605 0.08926 113 3PX 0.04366 -0.01609 -0.03246 -0.00810 -0.06032 114 3PY -0.04251 0.06633 0.04602 0.10615 0.04238 115 3PZ -0.00750 -0.17771 0.08226 -0.14291 -0.03363 116 16 N 1S -0.01151 0.00079 -0.04469 0.05852 0.00386 117 2S -0.24857 0.01078 -0.58569 0.80574 0.05728 118 2PX 0.20084 -0.00206 0.45692 -0.15183 0.02134 119 2PY -0.14085 -0.00018 -0.27527 -0.42885 0.03520 120 2PZ 0.00055 0.00974 0.00728 -0.00809 -0.58343 121 3S 0.71534 -0.03719 2.05096 -2.80973 -0.22227 122 3PX -0.09691 0.00528 -1.52660 0.55185 -0.15000 123 3PY -0.08237 -0.00549 1.03752 1.15536 -0.21578 124 3PZ 0.00230 -0.18452 -0.02652 0.03410 2.25485 125 4XX 0.07953 -0.00051 0.22728 0.29979 0.01437 126 4YY 0.35187 0.00201 -0.32039 -0.07967 -0.00306 127 4ZZ -0.48520 0.00161 -0.07444 -0.00401 0.00254 128 4XY -0.32164 0.00321 0.01049 -0.04969 -0.00278 129 4XZ 0.00237 0.67185 0.00255 -0.00102 0.09660 130 4YZ -0.00648 0.01921 0.00334 -0.00179 -0.10196 131 17 C 1S 0.00139 0.00027 -0.02309 0.01985 0.00224 132 2S -0.14565 0.00471 -0.19673 0.38686 0.07513 133 2PX 0.13163 -0.00007 0.01820 -0.00621 -0.00967 134 2PY 0.01402 0.00115 -0.10471 0.11855 0.01430 135 2PZ 0.00028 -0.04897 0.00082 -0.00173 -0.08468 136 3S 0.08180 -0.01020 -0.30629 -0.26338 -0.10202 137 3PX 0.19408 0.03879 -2.31919 4.11965 0.56975 138 3PY -0.31994 -0.01846 1.11712 -2.13547 -0.27035 139 3PZ 0.00152 0.21134 -0.00366 0.00830 0.11887 140 4XX 0.02271 -0.00074 0.02226 -0.02200 -0.00928 141 4YY -0.02683 0.00011 -0.09425 -0.00365 -0.01364 142 4ZZ -0.02003 0.00001 0.04844 -0.07072 0.00645 143 4XY 0.01444 -0.00113 0.06599 -0.09154 -0.02139 144 4XZ -0.00115 -0.05282 0.00224 -0.00351 0.01511 145 4YZ 0.00055 0.01015 -0.00101 0.00164 -0.01609 146 18 N 1S 0.00416 0.00026 -0.02067 0.03461 0.00409 147 2S 0.02163 0.00501 -0.41142 0.60970 0.07524 148 2PX 0.01932 0.00088 -0.04778 0.08982 0.01267 149 2PY -0.03335 -0.00015 -0.02052 -0.00760 -0.00043 150 2PZ 0.00042 0.02466 -0.00101 0.00119 -0.02784 151 3S -0.34384 -0.03607 2.65434 -4.34185 -0.55059 152 3PX 0.11216 0.00805 -0.66496 1.05385 0.12514 153 3PY 0.02550 -0.00474 0.41301 -0.59251 -0.07827 154 3PZ -0.00106 -0.07888 0.00467 -0.00760 0.01159 155 4XX 0.03590 0.00216 -0.11212 0.17770 0.03165 156 4YY 0.00923 0.00036 0.16260 -0.01070 0.02532 157 4ZZ -0.03253 -0.00177 -0.11605 -0.05886 -0.04570 158 4XY -0.00158 0.00076 0.01891 0.01081 0.02030 159 4XZ 0.00086 -0.01130 -0.00012 -0.00208 -0.15789 160 4YZ 0.00010 -0.06397 -0.00075 0.00128 0.08363 101 102 103 104 105 V V V V V Eigenvalues -- 1.68956 1.76407 1.77195 1.81553 1.81999 1 1 C 1S 0.01090 0.00103 0.00481 0.00227 -0.00522 2 2S 0.11619 -0.19394 -0.04259 -0.06416 0.03366 3 2PX 0.02047 0.01297 0.00849 -0.01557 -0.04689 4 2PY 0.05923 -0.04595 -0.00923 -0.06727 0.03968 5 2PZ -0.02214 -0.07250 0.00439 0.00715 0.05500 6 3S -0.56124 0.20179 0.25461 0.03443 0.17105 7 3PX 0.22959 -0.15633 0.10681 0.05771 0.34888 8 3PY -0.08031 -0.05057 0.08142 0.21869 0.02230 9 3PZ -0.23485 0.09390 0.27449 -0.14617 -0.02104 10 4XX -0.08967 -0.00569 -0.02646 -0.11899 0.00714 11 4YY 0.09048 0.00317 -0.06298 0.01201 -0.03061 12 4ZZ 0.02296 0.05460 0.13792 0.13373 0.00277 13 4XY 0.00110 0.11586 0.00845 -0.05254 -0.26663 14 4XZ 0.19698 -0.02767 0.10128 0.01633 0.03647 15 4YZ -0.02220 0.03586 0.13258 -0.07104 -0.01914 16 2 H 1S 0.09916 0.07134 -0.01790 0.05009 -0.17882 17 2S -0.14294 -0.02960 0.02175 -0.01555 -0.13706 18 3PX -0.01361 0.04735 -0.04669 0.01790 -0.22522 19 3PY -0.08513 -0.02533 -0.10458 -0.02367 -0.19411 20 3PZ 0.11142 0.05956 0.03362 0.03232 0.13954 21 3 H 1S 0.08558 -0.12616 0.04778 0.08623 0.19983 22 2S 0.08052 -0.04472 -0.02032 0.05900 0.00331 23 3PX 0.01259 0.01123 -0.09943 -0.01543 -0.24847 24 3PY -0.05147 0.03508 0.07262 -0.07533 0.12462 25 3PZ -0.05651 -0.02564 -0.14541 0.06432 -0.08121 26 4 H 1S -0.03090 0.01295 0.04340 -0.13293 -0.03213 27 2S 0.03754 -0.02164 0.00984 -0.08505 -0.01888 28 3PX -0.01672 0.11640 0.08846 -0.02789 0.15131 29 3PY -0.02675 0.02053 0.00620 -0.07452 -0.02877 30 3PZ 0.03573 -0.00030 -0.03627 0.04330 0.00084 31 5 C 1S -0.10442 -0.00007 -0.00069 -0.00023 -0.02623 32 2S -0.99401 -0.01176 0.12545 -0.00175 -0.27543 33 2PX -0.17591 0.00313 -0.05370 -0.00051 -0.04750 34 2PY -0.10770 -0.00025 0.00116 -0.00094 -0.06714 35 2PZ 0.00726 0.07043 0.00701 -0.03234 0.00014 36 3S 7.42550 0.10699 -1.09654 0.01547 2.12922 37 3PX 1.48859 0.02440 -0.27977 0.00133 0.39359 38 3PY -1.58612 0.06169 -0.70873 -0.00222 -0.23903 39 3PZ 0.09641 -0.28788 -0.02814 0.19966 0.00339 40 4XX -0.10170 0.00639 -0.05469 0.00045 0.01191 41 4YY 0.09783 -0.04813 0.47321 0.00082 -0.03096 42 4ZZ -0.01445 0.03878 -0.38600 -0.00108 0.03183 43 4XY -0.04680 0.02143 -0.21682 -0.00003 0.03385 44 4XZ -0.04599 0.06002 0.00706 -0.03207 -0.00011 45 4YZ 0.00118 -0.32890 -0.03774 0.01449 0.00125 46 6 H 1S -0.33516 -0.24119 0.17526 0.02349 -0.12196 47 2S -0.25555 -0.02585 0.18652 0.08193 -0.13392 48 3PX 0.05651 -0.04638 -0.02509 0.00357 -0.00740 49 3PY 0.00094 -0.04915 0.20600 -0.01526 -0.07449 50 3PZ 0.02406 0.10861 0.08830 -0.03742 -0.02030 51 7 H 1S -0.37467 0.20507 0.21855 -0.02417 -0.12291 52 2S -0.29116 -0.01032 0.19072 -0.08378 -0.13436 53 3PX -0.00368 0.04850 -0.01540 -0.00396 -0.01247 54 3PY -0.01858 0.01181 0.21092 0.01498 -0.07242 55 3PZ -0.02431 0.12348 -0.06910 -0.03773 0.01896 56 8 C 1S -0.02556 -0.00063 0.00526 -0.00016 -0.01551 57 2S -0.32439 0.00332 -0.04342 -0.00044 -0.05506 58 2PX 0.01975 0.00841 -0.08179 0.00066 0.04505 59 2PY 0.04871 -0.00390 0.04368 0.00041 0.02095 60 2PZ 0.00588 -0.00680 -0.00095 -0.00105 -0.00009 61 3S 1.10115 0.05312 -0.50267 0.00354 0.33488 62 3PX 0.62338 0.03283 -0.32942 0.00037 0.15652 63 3PY 0.26468 -0.00550 0.05657 -0.00257 -0.15425 64 3PZ 0.08488 0.12805 0.00955 0.06345 0.00149 65 4XX 0.16471 0.00041 0.00721 0.00107 0.05035 66 4YY -0.31477 -0.00744 0.06562 -0.00008 -0.02496 67 4ZZ 0.16668 0.00715 -0.07700 -0.00132 -0.04661 68 4XY 0.02052 -0.01940 0.21479 0.00131 -0.01589 69 4XZ 0.04264 0.05943 0.00414 0.03253 0.00016 70 4YZ 0.02347 -0.01750 -0.00302 -0.01215 0.00080 71 9 H 1S 0.03367 0.01667 -0.18311 -0.00179 -0.03660 72 2S 0.07640 -0.00711 0.07110 -0.00046 -0.02623 73 3PX -0.11722 -0.01673 0.17627 -0.00051 -0.02871 74 3PY 0.09939 0.00549 -0.05167 0.00396 0.04999 75 3PZ -0.01601 -0.08296 -0.00863 0.52836 -0.00595 76 10 H 1S -0.20539 -0.01697 0.05891 -0.00455 -0.02217 77 2S -0.11413 -0.03555 -0.00012 -0.01553 0.03840 78 3PX 0.07684 -0.02514 0.01435 0.23403 -0.00252 79 3PY -0.10750 -0.07798 0.04548 0.39528 0.00922 80 3PZ 0.06052 0.06765 0.00553 -0.25240 0.01133 81 11 H 1S -0.16037 0.00550 0.05956 0.00530 -0.02104 82 2S -0.07076 0.03420 0.00600 0.01631 0.03819 83 3PX 0.04394 0.02231 0.02042 -0.23277 0.00208 84 3PY -0.10359 0.06909 0.06165 -0.39674 0.01693 85 3PZ -0.06898 0.06613 0.00865 -0.24902 -0.00742 86 12 C 1S 0.00588 -0.00187 0.00458 -0.00230 -0.00523 87 2S 0.14825 0.19767 -0.00664 0.06392 0.03043 88 2PX 0.01697 -0.01485 0.00572 0.01444 -0.04680 89 2PY 0.10859 0.04655 -0.00208 0.06800 0.03815 90 2PZ -0.03724 -0.07090 -0.01648 0.00575 -0.05580 91 3S -0.26006 -0.24361 0.20877 -0.02957 0.17915 92 3PX 0.22914 0.13670 0.13642 -0.05046 0.34813 93 3PY 0.04261 0.03820 0.08758 -0.21943 0.02702 94 3PZ 0.25055 0.14223 -0.25449 -0.14537 0.02398 95 4XX -0.11384 0.01019 -0.02466 0.11894 0.00457 96 4YY 0.13790 0.01083 -0.06524 -0.01383 -0.02939 97 4ZZ -0.01523 -0.08040 0.12817 -0.13151 0.00493 98 4XY -0.01365 -0.11821 -0.01588 0.04767 -0.26655 99 4XZ -0.20924 -0.00676 -0.10518 0.01600 -0.03347 100 4YZ 0.06141 0.05574 -0.12245 -0.07424 0.02064 101 13 H 1S 0.08433 -0.06807 -0.03264 -0.05353 -0.17649 102 2S -0.15049 0.02395 0.02904 0.01278 -0.13917 103 3PX -0.02534 -0.04124 -0.05419 -0.02354 -0.22644 104 3PY -0.09756 0.04113 -0.09677 0.01815 -0.20096 105 3PZ -0.11876 0.06344 -0.01913 0.02917 -0.14268 106 14 H 1S -0.08736 -0.01973 0.04119 0.13340 -0.03562 107 2S -0.02208 0.01833 0.01405 0.08442 -0.02122 108 3PX -0.01468 -0.12768 0.06177 0.03293 0.15855 109 3PY -0.01303 -0.02090 0.00231 0.07519 -0.02934 110 3PZ -0.06647 -0.00633 0.03608 0.04310 -0.00119 111 15 H 1S 0.08973 0.11690 0.07180 -0.08227 0.20015 112 2S 0.06089 0.04813 -0.01044 -0.05917 0.00287 113 3PX 0.02840 0.00416 -0.09976 0.00873 -0.25170 114 3PY -0.06372 -0.04612 0.06432 0.08030 0.12837 115 3PZ 0.07103 -0.05009 0.13579 0.06652 0.08150 116 16 N 1S 0.03835 -0.00193 0.02587 0.00038 0.01705 117 2S 0.53426 0.00334 -0.00888 0.00307 0.39158 118 2PX 0.10538 -0.00444 0.04542 0.00013 0.08429 119 2PY 0.25322 0.00396 -0.02189 0.00063 0.01358 120 2PZ 0.07460 0.07555 0.00600 0.03801 0.00036 121 3S -2.09056 0.03408 -0.50920 -0.01325 -1.11563 122 3PX -0.95317 0.07397 -0.80131 -0.00247 -0.31301 123 3PY -1.65601 -0.06026 0.57345 -0.00242 -0.26591 124 3PZ -0.28527 -0.10377 -0.01061 -0.08952 -0.00126 125 4XX 0.13349 0.01831 -0.18495 -0.00001 0.02091 126 4YY -0.00658 -0.02428 0.26155 0.00070 -0.02584 127 4ZZ 0.00947 -0.00310 0.03813 0.00045 0.02552 128 4XY -0.03866 0.00855 -0.10416 -0.00069 -0.01548 129 4XZ -0.01500 -0.00192 -0.00011 -0.00993 -0.00005 130 4YZ 0.01302 0.08784 0.00581 0.02667 -0.00027 131 17 C 1S 0.02228 0.00009 -0.00092 0.00013 0.01052 132 2S 0.66091 0.02873 -0.31909 0.00004 0.12706 133 2PX -0.08105 -0.02637 0.28886 0.00025 -0.03941 134 2PY 0.14076 -0.00324 0.02617 0.00049 0.06192 135 2PZ 0.01043 -0.05412 -0.00470 -0.01271 -0.00080 136 3S -0.78331 0.09428 -1.04490 0.00016 0.06529 137 3PX 5.20539 0.14593 -1.59076 0.01002 1.50545 138 3PY -2.50488 -0.10910 1.20650 -0.00503 -0.89720 139 3PZ -0.00876 0.05702 0.00294 -0.00776 0.00403 140 4XX -0.08259 0.01065 -0.11969 -0.00003 0.10346 141 4YY -0.10954 -0.00586 0.04668 0.00079 0.25386 142 4ZZ 0.05259 -0.00815 0.11224 -0.00048 -0.36701 143 4XY -0.18517 0.00445 -0.07000 -0.00004 0.15819 144 4XZ -0.00499 -0.24679 -0.02072 -0.07295 -0.00209 145 4YZ 0.00533 -0.45595 -0.04182 -0.15325 0.00161 146 18 N 1S 0.03872 0.00156 -0.01741 0.00005 0.00906 147 2S 0.70621 0.04107 -0.45496 0.00174 0.28130 148 2PX 0.11332 -0.00433 0.05195 0.00007 -0.00144 149 2PY -0.00089 -0.00610 0.06359 -0.00002 -0.02320 150 2PZ 0.00500 -0.00335 -0.00159 0.00141 0.00098 151 3S -5.12404 -0.22293 2.44811 -0.01075 -1.70647 152 3PX 1.17934 0.07264 -0.80091 0.00268 0.46641 153 3PY -0.72889 -0.01560 0.16822 -0.00154 -0.17691 154 3PZ -0.00992 0.00247 0.00514 -0.00202 -0.00394 155 4XX 0.29079 -0.02352 0.26468 0.00076 -0.06423 156 4YY 0.19015 0.02160 -0.21333 -0.00117 -0.26887 157 4ZZ -0.37165 0.00577 -0.09580 0.00042 0.33845 158 4XY 0.16876 -0.02523 0.29424 -0.00005 -0.22612 159 4XZ 0.01730 0.22622 0.01656 0.08529 0.00060 160 4YZ -0.01402 0.66815 0.05846 0.15853 -0.00123 106 107 108 109 110 V V V V V Eigenvalues -- 1.82646 1.83822 1.86024 1.86802 1.89064 1 1 C 1S 0.00263 -0.00839 -0.02040 0.00814 0.01254 2 2S -0.04969 0.03007 -0.05567 0.01930 0.03104 3 2PX -0.02881 0.02560 0.02464 0.07843 -0.02180 4 2PY -0.02090 0.01446 0.06925 0.06784 -0.07905 5 2PZ -0.01910 0.08681 -0.00972 -0.03219 -0.00118 6 3S 0.02955 0.27150 0.43669 -0.16163 -0.45944 7 3PX 0.14443 0.06847 -0.19505 -0.03973 0.00666 8 3PY 0.00467 0.18560 -0.04796 -0.20515 0.19552 9 3PZ 0.00718 0.06088 0.23146 -0.02985 -0.46391 10 4XX 0.01298 -0.09558 0.12259 0.08727 -0.07785 11 4YY -0.02162 -0.07589 0.05005 0.09631 0.06081 12 4ZZ 0.03216 0.14656 -0.24445 -0.15853 0.02998 13 4XY -0.05377 -0.01954 0.13031 0.22998 -0.10767 14 4XZ 0.01609 0.10896 -0.04236 0.11527 0.00424 15 4YZ 0.00429 -0.07910 0.04295 0.10777 -0.19634 16 2 H 1S -0.05020 0.00518 -0.02943 0.08291 0.07244 17 2S -0.04373 0.03897 0.01945 -0.06268 0.04558 18 3PX 0.14478 0.08405 0.04960 0.10582 -0.01326 19 3PY 0.28953 0.09408 0.10976 0.10437 0.01720 20 3PZ -0.17240 -0.06081 -0.10129 0.01688 -0.04769 21 3 H 1S 0.04399 0.08324 -0.26155 -0.19055 0.16800 22 2S 0.03298 -0.00818 0.02500 -0.00322 0.03589 23 3PX 0.18640 0.09117 0.13509 0.17242 -0.00085 24 3PY -0.25895 -0.17691 0.00475 0.01580 -0.09358 25 3PZ 0.19146 0.10628 -0.03844 -0.09266 0.17115 26 4 H 1S -0.00499 -0.13517 0.10933 0.16304 -0.20793 27 2S -0.01151 -0.01594 0.01260 -0.02667 -0.01979 28 3PX -0.38637 -0.23540 -0.03844 -0.02638 -0.15225 29 3PY -0.03661 -0.13459 0.11120 0.11510 -0.04819 30 3PZ 0.01219 0.02541 -0.02789 -0.01686 0.09583 31 5 C 1S 0.00074 -0.02903 -0.00017 -0.05156 -0.00986 32 2S 0.00866 -0.28651 -0.00092 -0.27616 -0.19882 33 2PX 0.00145 -0.10251 -0.00057 -0.10171 0.02060 34 2PY 0.00062 -0.02567 -0.00068 -0.07468 0.03928 35 2PZ -0.00837 -0.00014 -0.09142 0.00036 -0.00908 36 3S -0.05416 1.48722 0.00711 2.07339 0.79922 37 3PX -0.01399 0.39665 0.00051 0.26576 0.49751 38 3PY 0.01247 -0.83059 -0.00391 -0.45919 -0.11571 39 3PZ 0.03114 0.00491 0.18689 0.00368 0.15522 40 4XX -0.00002 0.01949 0.00061 -0.04909 0.06848 41 4YY -0.00147 0.27632 0.00421 -0.05261 -0.06045 42 4ZZ 0.00092 -0.23715 -0.00466 -0.00078 0.01563 43 4XY 0.00119 -0.11654 -0.00018 -0.22898 -0.18567 44 4XZ -0.05127 0.00000 0.09587 0.00155 0.02180 45 4YZ -0.00099 -0.00575 0.26814 -0.00220 -0.02413 46 6 H 1S 0.00670 -0.00623 0.16478 -0.16331 -0.02157 47 2S 0.01781 -0.00030 0.00869 -0.01668 0.04350 48 3PX 0.01176 -0.04262 -0.05739 0.00612 -0.00888 49 3PY -0.05430 0.03489 -0.04331 -0.05385 -0.00829 50 3PZ -0.05746 0.00882 -0.16808 0.00427 0.01074 51 7 H 1S -0.00170 -0.00355 -0.16363 -0.16058 -0.05747 52 2S -0.01359 -0.00218 -0.00873 -0.01938 -0.05486 53 3PX -0.01044 -0.04758 0.05724 -0.00023 -0.05418 54 3PY 0.05561 0.03949 0.04280 -0.05029 -0.02233 55 3PZ -0.05867 -0.01293 -0.16856 -0.00517 0.02779 56 8 C 1S 0.00018 -0.00155 -0.00001 0.00114 -0.00766 57 2S 0.00180 -0.09235 -0.00043 -0.03432 -0.03059 58 2PX 0.00033 -0.08850 0.00019 0.03238 -0.01738 59 2PY 0.00076 -0.05952 -0.00090 0.11549 0.02202 60 2PZ 0.05577 0.00070 -0.15293 -0.00129 -0.10006 61 3S -0.00397 -0.06381 0.00144 -0.11512 -0.01103 62 3PX -0.00466 0.22793 0.00046 -0.10931 -0.11711 63 3PY -0.00646 0.54086 0.00381 -0.10405 0.04809 64 3PZ -0.23736 -0.00327 0.50587 0.00507 0.51507 65 4XX 0.00148 -0.18182 0.00088 0.27190 -0.16395 66 4YY -0.00007 -0.08973 0.00398 -0.09343 0.00138 67 4ZZ -0.00145 0.28521 -0.00471 -0.15873 0.08868 68 4XY 0.00269 -0.19043 -0.00166 0.23216 0.22116 69 4XZ 0.01292 0.00115 -0.10351 0.00047 0.05293 70 4YZ -0.17561 0.00020 0.46546 0.00194 0.26087 71 9 H 1S -0.00322 0.29386 0.00033 -0.24278 -0.10154 72 2S -0.00111 0.11185 0.00015 0.04715 0.06197 73 3PX 0.00104 -0.02396 0.00009 0.02696 0.07450 74 3PY 0.00137 -0.20980 -0.00051 0.20546 -0.01812 75 3PZ -0.02662 0.00195 -0.07707 -0.00247 -0.21456 76 10 H 1S 0.12756 -0.17824 -0.34997 0.11299 -0.29219 77 2S 0.04337 -0.05304 -0.02887 -0.00313 -0.00595 78 3PX -0.01076 -0.06657 -0.07495 0.10619 -0.03941 79 3PY -0.06640 -0.12626 0.03710 0.05943 -0.12988 80 3PZ 0.14017 -0.01799 -0.26901 0.05848 -0.08298 81 11 H 1S -0.12252 -0.18051 0.34951 0.11668 0.18816 82 2S -0.04279 -0.05273 0.02815 -0.00181 0.09233 83 3PX 0.01136 -0.06804 0.07566 0.10684 0.11042 84 3PY 0.07115 -0.12612 -0.04023 0.05939 0.05321 85 3PZ 0.13938 0.02134 -0.26856 -0.06047 -0.06476 86 12 C 1S -0.00238 -0.00851 0.02038 0.00805 0.01052 87 2S 0.04747 0.03378 0.05540 0.01990 0.04044 88 2PX 0.02862 0.02619 -0.02406 0.07772 -0.09605 89 2PY 0.01928 0.01537 -0.06910 0.06995 0.09491 90 2PZ -0.01632 -0.08750 -0.00937 0.03198 0.12097 91 3S -0.03449 0.26952 -0.43352 -0.15853 -0.41710 92 3PX -0.15008 0.06764 0.19263 -0.03612 0.42253 93 3PY -0.00649 0.18173 0.05252 -0.20966 -0.65094 94 3PZ 0.00420 -0.06541 0.22931 0.02765 -0.17035 95 4XX -0.01141 -0.09274 -0.12393 0.09153 0.44276 96 4YY 0.02304 -0.07394 -0.04870 0.09341 -0.10442 97 4ZZ -0.03374 0.14024 0.24494 -0.16049 -0.34069 98 4XY 0.05748 -0.02133 -0.12910 0.22776 -0.17675 99 4XZ 0.01847 -0.10914 -0.04261 -0.11722 0.00215 100 4YZ -0.00061 0.08101 0.04497 -0.11227 -0.11584 101 13 H 1S 0.05173 0.00303 0.03134 0.07889 -0.41318 102 2S 0.04614 0.04076 -0.01949 -0.06354 -0.01403 103 3PX -0.14379 0.07894 -0.04819 0.10380 -0.16331 104 3PY -0.29200 0.08846 -0.11134 0.10400 0.15751 105 3PZ -0.16787 0.05717 -0.09978 -0.01798 0.14643 106 14 H 1S 0.00912 -0.13237 -0.10931 0.16670 0.40995 107 2S 0.01183 -0.01416 -0.01302 -0.02565 0.08172 108 3PX 0.39007 -0.22708 0.03845 -0.02482 -0.14282 109 3PY 0.04041 -0.13234 -0.11219 0.11779 0.23838 110 3PZ 0.01404 -0.02361 -0.02590 0.01614 0.03916 111 15 H 1S -0.04778 0.08236 0.26069 -0.19134 -0.01592 112 2S -0.03266 -0.00896 -0.02537 -0.00357 0.03355 113 3PX -0.18686 0.08647 -0.13398 0.17089 -0.07047 114 3PY 0.26409 -0.17099 -0.00584 0.01927 0.11965 115 3PZ 0.19013 -0.09839 -0.03848 0.09559 0.03352 116 16 N 1S -0.00007 0.02189 0.00043 -0.01393 -0.06441 117 2S -0.00875 0.41526 0.00111 0.25926 -0.09829 118 2PX -0.00217 0.11245 0.00022 0.18751 -0.08477 119 2PY -0.00007 -0.01116 -0.00034 0.12564 0.04936 120 2PZ 0.01149 0.00134 -0.11276 0.00056 0.02311 121 3S 0.02109 -1.32626 -0.01009 -0.37407 1.18448 122 3PX 0.01124 -0.85650 -0.00307 -0.73669 0.04855 123 3PY 0.00523 0.02054 0.00116 -0.52299 -0.19902 124 3PZ -0.01953 -0.00400 0.35819 -0.00123 -0.05448 125 4XX -0.00027 -0.02998 0.00048 -0.03423 -0.06616 126 4YY 0.00075 0.06688 0.00063 -0.03139 -0.05898 127 4ZZ 0.00009 0.01223 0.00044 -0.02107 -0.09936 128 4XY 0.00043 -0.07421 -0.00069 -0.01680 -0.02987 129 4XZ 0.02130 0.00037 -0.02983 -0.00037 -0.02384 130 4YZ 0.02870 -0.00004 0.01041 -0.00019 -0.01175 131 17 C 1S -0.00008 0.00010 -0.00001 -0.00548 0.00001 132 2S -0.00364 0.03437 -0.00056 0.06297 0.12343 133 2PX -0.00063 0.15730 0.00100 0.09693 0.05089 134 2PY -0.00083 -0.01340 -0.00039 0.00862 -0.00861 135 2PZ -0.03404 -0.00105 0.00195 -0.00132 -0.02508 136 3S 0.01106 -1.44192 -0.00374 -0.58950 -0.54973 137 3PX -0.03356 0.12990 0.00189 0.76177 0.67614 138 3PY 0.01783 0.14135 0.00025 -0.40419 -0.30164 139 3PZ 0.10539 0.00451 -0.08490 0.00380 -0.05852 140 4XX -0.00202 0.02206 -0.00080 0.08253 0.00185 141 4YY -0.00532 0.24642 -0.00099 0.22840 -0.08646 142 4ZZ 0.00899 -0.32828 0.00157 -0.40553 0.00581 143 4XY -0.00323 0.13476 -0.00133 0.14033 -0.07368 144 4XZ -0.08677 -0.00436 -0.05907 -0.00343 0.03322 145 4YZ -0.12029 -0.00437 -0.16735 -0.00065 0.05004 146 18 N 1S -0.00018 -0.00539 0.00001 0.00261 -0.00010 147 2S -0.00323 -0.23762 -0.00095 -0.03965 -0.05028 148 2PX -0.00103 0.05981 0.00050 0.06616 0.07518 149 2PY 0.00052 -0.00715 -0.00002 -0.02897 -0.03189 150 2PZ 0.01939 0.00020 -0.00959 0.00052 -0.00681 151 3S 0.02973 0.75821 0.00087 -0.42369 -0.31755 152 3PX -0.00643 -0.35761 -0.00094 0.02158 -0.01571 153 3PY 0.00333 0.07973 -0.00016 -0.03217 -0.02571 154 3PZ -0.05497 -0.00050 0.03358 -0.00177 0.03273 155 4XX 0.00066 0.04686 0.00085 0.00757 0.07704 156 4YY 0.00668 -0.35381 0.00072 -0.29724 -0.02035 157 4ZZ -0.00743 0.29173 -0.00150 0.28401 -0.08104 158 4XY 0.00423 -0.05974 0.00114 -0.12571 0.01800 159 4XZ 0.08390 0.00200 0.06511 -0.00005 -0.06735 160 4YZ 0.12108 0.00472 0.15214 0.00204 -0.01129 111 112 113 114 115 V V V V V Eigenvalues -- 1.89077 1.90529 1.90856 1.92022 1.94655 1 1 C 1S 0.01312 -0.00351 0.01076 0.00174 -0.00324 2 2S 0.04734 0.00713 0.01509 0.03126 -0.04093 3 2PX -0.10088 -0.00436 0.07639 0.14384 -0.05183 4 2PY 0.08066 0.13418 -0.03727 0.02064 -0.05757 5 2PZ -0.12458 0.00383 -0.07895 0.00601 0.00990 6 3S -0.51268 0.36477 -0.57597 -0.09772 0.03701 7 3PX 0.43149 -0.07239 -0.35226 -0.51185 0.28018 8 3PY -0.62523 -0.04039 -0.33192 -0.06971 0.24481 9 3PZ 0.09398 0.36191 -0.33346 0.00181 -0.11308 10 4XX 0.43643 0.06727 0.12823 -0.08916 -0.09167 11 4YY -0.09238 0.02799 0.01357 0.06385 0.04805 12 4ZZ -0.34403 -0.03790 -0.18825 0.03313 0.04979 13 4XY -0.19899 0.03152 0.20244 0.34897 -0.13904 14 4XZ 0.00496 -0.04785 -0.05008 -0.10518 0.02517 15 4YZ 0.07674 0.38139 -0.27095 0.02102 -0.03730 16 2 H 1S -0.40621 -0.02784 0.15677 0.32857 -0.05700 17 2S -0.00636 -0.06282 0.03792 -0.00928 -0.05425 18 3PX -0.16687 -0.05104 0.00454 0.24877 -0.05774 19 3PY 0.16382 -0.03527 -0.04654 0.06755 -0.08155 20 3PZ -0.16132 -0.16330 0.17862 0.10126 0.11269 21 3 H 1S 0.01460 -0.10455 -0.22781 -0.26784 0.18284 22 2S 0.04103 -0.05547 0.02234 -0.02794 0.05084 23 3PX -0.06965 -0.01854 0.00938 0.25396 -0.08618 24 3PY 0.10240 0.07679 0.19807 -0.03784 -0.01523 25 3PZ -0.00219 -0.17113 -0.04935 -0.10389 -0.03509 26 4 H 1S 0.37859 0.26099 -0.02485 0.01456 -0.13726 27 2S 0.07926 -0.07586 0.07886 0.01363 0.00738 28 3PX -0.17706 0.02471 0.26160 0.18161 0.10830 29 3PY 0.23268 0.18168 0.07675 -0.01408 -0.05261 30 3PZ -0.02490 -0.09586 0.07245 -0.02993 0.00915 31 5 C 1S -0.01250 -0.04604 0.01918 -0.00060 -0.00133 32 2S -0.24314 -0.44144 0.10406 -0.00670 -0.01368 33 2PX 0.02439 -0.13736 0.03373 -0.00079 -0.00232 34 2PY 0.04629 -0.00916 0.07379 -0.00056 -0.00094 35 2PZ 0.00781 0.00067 -0.00057 -0.04708 -0.24279 36 3S 0.99053 2.97182 -1.30117 0.04966 0.08755 37 3PX 0.60478 0.60505 0.49731 0.00746 0.02876 38 3PY -0.14809 -0.91994 0.29281 -0.00909 -0.01464 39 3PZ -0.12834 0.00365 -0.00126 0.13960 0.99864 40 4XX 0.07984 0.36551 0.00348 0.00317 0.01070 41 4YY -0.07106 -0.02167 -0.07853 0.00015 0.00320 42 4ZZ 0.01877 -0.27699 0.05717 -0.00261 -0.01261 43 4XY -0.22697 0.08380 -0.33031 0.00276 -0.00756 44 4XZ -0.01424 0.00225 0.00200 -0.01919 -0.15204 45 4YZ 0.01756 -0.00425 0.00037 0.09742 0.50923 46 6 H 1S -0.06750 0.01120 0.07418 0.06096 0.48190 47 2S -0.04634 -0.15801 0.08745 0.01234 0.02887 48 3PX -0.05489 0.03261 -0.03020 -0.02597 -0.08790 49 3PY -0.02647 0.05853 -0.02492 -0.03652 0.03996 50 3PZ -0.02529 -0.05844 0.01209 -0.09398 -0.27657 51 7 H 1S -0.03296 0.01556 0.07457 -0.06363 -0.48319 52 2S 0.03375 -0.15888 0.08711 -0.01780 -0.03688 53 3PX -0.02149 0.02786 -0.03031 0.02778 0.08493 54 3PY -0.01254 0.05984 -0.02353 0.03541 -0.04191 55 3PZ -0.00561 0.06022 -0.01349 -0.09272 -0.27259 56 8 C 1S -0.00919 -0.02908 0.01772 -0.00044 -0.00047 57 2S -0.03815 -0.10373 0.06575 -0.00142 -0.00191 58 2PX -0.02139 0.05031 -0.14582 0.00155 0.00095 59 2PY 0.02962 -0.13681 -0.05695 -0.00062 0.00064 60 2PZ 0.08173 0.00058 0.00064 0.06720 0.05562 61 3S -0.01644 1.08014 -0.80014 0.01731 0.01349 62 3PX -0.14400 0.79229 -0.11409 0.00929 0.00866 63 3PY 0.04996 0.23497 0.65889 -0.00337 0.00015 64 3PZ -0.42371 -0.00107 -0.00545 -0.08150 -0.21992 65 4XX -0.19537 0.01684 -0.30831 0.00228 0.00040 66 4YY -0.00320 -0.20582 -0.06662 -0.00311 -0.00332 67 4ZZ 0.10959 0.16781 0.36195 0.00071 0.00180 68 4XY 0.27115 -0.29763 -0.00438 -0.00270 0.00155 69 4XZ -0.04691 0.00134 -0.00143 -0.00999 -0.06043 70 4YZ -0.21191 0.00261 0.00123 -0.17009 -0.11707 71 9 H 1S -0.12690 0.27490 0.32619 0.00041 -0.00040 72 2S 0.07553 0.00136 0.09292 -0.00080 0.00131 73 3PX 0.09060 -0.12458 0.03495 -0.00202 -0.00122 74 3PY -0.01734 -0.12818 -0.21999 0.00144 0.00238 75 3PZ 0.17774 0.00015 0.00286 0.16842 -0.04059 76 10 H 1S 0.13602 -0.20449 -0.15342 0.10180 0.11425 77 2S 0.09226 -0.05808 0.05620 -0.02472 -0.00915 78 3PX 0.10636 -0.14646 -0.04147 0.13981 -0.00727 79 3PY 0.03166 -0.09610 -0.13965 -0.01732 -0.11966 80 3PZ 0.04895 -0.00357 -0.03497 0.13945 0.15687 81 11 H 1S -0.25817 -0.20448 -0.15562 -0.10390 -0.11870 82 2S 0.01171 -0.05860 0.05628 0.02343 0.01004 83 3PX -0.01761 -0.14507 -0.04350 -0.14241 0.00912 84 3PY -0.12071 -0.09772 -0.13972 0.01881 0.12096 85 3PZ 0.07141 0.00157 0.03808 0.13829 0.15463 86 12 C 1S 0.01483 -0.00348 0.01079 -0.00193 0.00358 87 2S 0.03966 0.00626 0.01578 -0.03084 0.04146 88 2PX -0.04042 -0.00190 0.07485 -0.14509 0.05139 89 2PY -0.06226 0.13316 -0.03693 -0.01730 0.05929 90 2PZ 0.02466 -0.00595 0.07921 0.00476 0.00956 91 3S -0.54744 0.36564 -0.57751 0.10987 -0.04321 92 3PX 0.09058 -0.08067 -0.34854 0.51420 -0.27849 93 3PY 0.08114 -0.04042 -0.32534 0.07074 -0.24907 94 3PZ 0.43906 -0.35752 0.33851 -0.00632 -0.10553 95 4XX 0.00488 0.06301 0.12757 0.08963 0.09218 96 4YY 0.04619 0.02232 0.01885 -0.06298 -0.04524 97 4ZZ -0.03839 -0.02772 -0.19305 -0.03316 -0.05166 98 4XY -0.14419 0.03940 0.19832 -0.35245 0.13906 99 4XZ -0.00530 0.04914 0.04774 -0.09941 0.02328 100 4YZ 0.17799 -0.37965 0.26968 0.01115 -0.03858 101 13 H 1S -0.00568 -0.02002 0.15452 -0.33056 0.05853 102 2S 0.04274 -0.06362 0.03820 0.00601 0.04997 103 3PX -0.04440 -0.04619 0.00232 -0.25051 0.05546 104 3PY 0.04869 -0.03242 -0.05026 -0.06657 0.08042 105 3PZ 0.07534 0.16055 -0.17746 0.10554 0.11098 106 14 H 1S -0.13447 0.25684 -0.02649 -0.00953 0.13928 107 2S -0.00470 -0.07636 0.07890 -0.01584 -0.00922 108 3PX -0.18323 0.02785 0.26028 -0.18305 -0.10876 109 3PY -0.00541 0.18128 0.07511 0.01627 0.05117 110 3PZ -0.09043 0.09295 -0.07310 -0.02816 0.00966 111 15 H 1S 0.16960 -0.10815 -0.22394 0.26840 -0.18299 112 2S 0.04317 -0.05559 0.02275 0.02627 -0.05080 113 3PX -0.01318 -0.01397 0.00625 -0.25442 0.08601 114 3PY -0.07541 0.07666 0.19884 0.03611 0.01538 115 3PZ -0.16680 0.17090 0.04565 -0.10238 -0.03845 116 16 N 1S -0.07817 0.11779 -0.13297 0.00175 0.00021 117 2S -0.11518 0.43864 -0.39155 0.00620 0.00521 118 2PX -0.10025 -0.04221 0.01598 -0.00088 -0.00109 119 2PY 0.06013 0.10450 -0.06020 0.00156 0.00267 120 2PZ -0.01963 -0.00076 0.00054 0.05656 0.05051 121 3S 1.42784 -2.96608 3.10715 -0.04386 -0.01804 122 3PX 0.04706 -0.02669 0.11100 0.00273 -0.00203 123 3PY -0.24246 -0.53323 0.17418 -0.00811 -0.01625 124 3PZ 0.04668 0.00368 -0.00073 -0.12195 -0.11819 125 4XX -0.08106 0.16464 -0.19054 0.00293 0.00167 126 4YY -0.07137 0.13264 -0.12806 0.00107 -0.00202 127 4ZZ -0.12070 0.10120 -0.13871 0.00187 0.00046 128 4XY -0.03685 -0.01654 -0.01101 0.00104 -0.00118 129 4XZ 0.01977 -0.00033 0.00038 0.05509 -0.01792 130 4YZ 0.00876 -0.00045 -0.00012 -0.03861 0.00162 131 17 C 1S 0.00008 0.00394 -0.00411 0.00008 -0.00005 132 2S 0.15192 0.06926 -0.27328 0.00424 0.00282 133 2PX 0.06174 0.07103 0.17350 -0.00169 0.00365 134 2PY -0.00919 -0.06970 0.02106 0.00026 -0.00142 135 2PZ 0.02029 -0.00052 0.00008 0.05301 0.11725 136 3S -0.67370 -0.81349 0.17789 -0.00011 -0.02074 137 3PX 0.82882 1.57470 -0.59409 0.03797 0.06023 138 3PY -0.36821 -0.74968 0.01099 -0.01945 -0.03312 139 3PZ 0.05385 0.00609 -0.00020 -0.17370 -0.30782 140 4XX 0.00264 -0.01837 0.08301 -0.00005 0.00000 141 4YY -0.10091 -0.00668 -0.04878 0.00032 -0.00308 142 4ZZ 0.00223 -0.06848 -0.01714 -0.00191 -0.00206 143 4XY -0.08667 -0.08029 0.03674 -0.00055 -0.00399 144 4XZ -0.02916 -0.00208 -0.00003 0.12879 -0.01186 145 4YZ -0.03821 0.00243 0.00050 0.14341 -0.35304 146 18 N 1S -0.00006 0.00308 -0.00111 0.00018 0.00016 147 2S -0.05998 0.05749 -0.11233 0.00565 0.00213 148 2PX 0.09098 0.08346 0.02376 0.00056 0.00375 149 2PY -0.03826 -0.04496 -0.03349 -0.00020 -0.00218 150 2PZ 0.00630 0.00085 -0.00003 -0.01717 -0.04546 151 3S -0.39038 -1.12266 0.42942 -0.03917 -0.04838 152 3PX -0.01865 0.19157 -0.08593 0.00971 0.00865 153 3PY -0.03294 -0.07504 0.11292 -0.00465 -0.00330 154 3PZ -0.02991 -0.00366 0.00061 0.05610 0.07968 155 4XX 0.09476 -0.04051 0.07679 -0.00071 0.00244 156 4YY -0.02969 0.06486 -0.07475 0.00088 0.00034 157 4ZZ -0.09428 -0.05454 -0.00021 -0.00044 -0.00403 158 4XY 0.02137 -0.13924 0.05778 -0.00262 -0.00315 159 4XZ 0.05399 -0.00094 -0.00030 -0.02999 0.26985 160 4YZ 0.00815 -0.00092 0.00012 -0.11482 0.11583 116 117 118 119 120 V V V V V Eigenvalues -- 1.97197 2.07528 2.10265 2.11239 2.16831 1 1 C 1S 0.00703 -0.00769 -0.01406 -0.03422 -0.01360 2 2S -0.04648 -0.18633 0.11106 0.18272 0.07229 3 2PX -0.00210 -0.04250 -0.05362 -0.03757 0.06804 4 2PY -0.06553 -0.05633 0.02460 0.17482 0.01866 5 2PZ -0.01341 -0.03370 0.12618 0.16192 0.08750 6 3S -0.17635 0.17977 0.32481 0.82603 0.25862 7 3PX -0.06317 0.20496 -0.24733 0.02416 0.32814 8 3PY 0.18266 0.06435 -0.00566 0.58549 -0.02801 9 3PZ -0.20305 -0.02298 0.39359 0.50786 0.24744 10 4XX -0.08554 -0.01843 -0.04236 -0.15392 -0.08340 11 4YY 0.13257 0.04575 -0.19368 0.13412 -0.08616 12 4ZZ -0.00943 0.01242 0.22600 -0.01226 0.12772 13 4XY 0.00971 -0.03847 -0.09012 -0.03729 0.19113 14 4XZ -0.00513 0.02095 -0.20301 0.00846 0.23465 15 4YZ -0.03989 0.05525 0.04370 0.28721 0.02101 16 2 H 1S 0.06861 -0.04978 0.02493 -0.03849 0.05749 17 2S 0.06763 -0.11669 0.04717 0.09907 -0.31975 18 3PX -0.00541 -0.02220 0.05444 -0.04854 -0.00569 19 3PY -0.08897 -0.01718 0.07844 -0.13333 -0.24108 20 3PZ 0.11642 0.02377 -0.07941 -0.10096 -0.31048 21 3 H 1S 0.01424 0.02039 0.00152 0.01351 -0.03447 22 2S 0.06026 0.06299 -0.13555 0.10016 0.15073 23 3PX -0.00274 -0.06451 0.01686 0.03131 -0.10661 24 3PY -0.02899 0.04088 -0.18433 -0.11016 0.20073 25 3PZ 0.16986 0.05206 -0.31200 -0.03490 0.03517 26 4 H 1S -0.07861 0.00192 0.00653 0.01886 -0.01333 27 2S -0.06478 -0.07448 0.12736 -0.08202 0.13285 28 3PX 0.02559 0.05281 0.11343 -0.02453 -0.10234 29 3PY -0.15422 -0.00617 0.05761 -0.21296 0.02212 30 3PZ -0.03361 -0.02059 0.06056 -0.27697 0.05916 31 5 C 1S -0.02030 0.00128 0.03115 0.00056 0.00283 32 2S -0.15921 0.00307 -0.34998 0.00176 0.25070 33 2PX -0.15591 0.00345 0.18528 0.00161 0.02166 34 2PY 0.06802 0.00130 0.15526 0.00081 -0.13445 35 2PZ 0.00155 -0.14618 0.00110 -0.04000 0.00021 36 3S 0.42415 -0.04784 -0.58409 -0.03735 -0.61785 37 3PX 0.42945 -0.01009 0.83094 -0.00168 -0.12470 38 3PY -0.15770 0.02315 0.44800 0.00628 0.37931 39 3PZ -0.00687 1.39501 -0.01158 -0.55044 0.00674 40 4XX 0.69649 -0.00743 -0.05244 -0.00181 -0.01024 41 4YY -0.25572 -0.00092 0.01190 0.00115 -0.06800 42 4ZZ -0.37074 0.00888 0.13946 0.00115 -0.00446 43 4XY -0.26848 0.00177 -0.39190 -0.00120 0.12700 44 4XZ 0.00594 0.16926 -0.00232 0.30161 -0.00023 45 4YZ -0.00843 -0.18998 0.00101 0.10051 -0.00032 46 6 H 1S 0.15282 0.13223 -0.02192 -0.08639 0.04558 47 2S -0.15936 0.54086 -0.04101 -0.14359 -0.03844 48 3PX -0.11782 0.27320 -0.19773 0.17189 -0.03351 49 3PY 0.08071 -0.44728 -0.13188 0.17708 0.01632 50 3PZ -0.10502 -0.33826 0.00627 0.06355 0.03846 51 7 H 1S 0.16438 -0.13180 -0.02024 0.08844 0.04345 52 2S -0.16284 -0.53673 -0.03246 0.14501 -0.04487 53 3PX -0.12672 -0.27261 -0.19028 -0.17661 -0.03447 54 3PY 0.08919 0.44057 -0.13689 -0.17749 0.02020 55 3PZ 0.10508 -0.34750 -0.00040 0.06441 -0.04158 56 8 C 1S -0.01363 0.00005 -0.00300 0.00014 0.04114 57 2S 0.06205 0.00195 0.03266 0.00081 -0.17989 58 2PX 0.09152 0.00024 -0.03447 -0.00051 -0.22615 59 2PY 0.02478 -0.00132 -0.07515 -0.00073 0.14821 60 2PZ -0.00035 0.01206 0.00090 -0.08831 -0.00102 61 3S 0.29452 -0.00147 -0.00552 -0.00553 -0.99601 62 3PX 0.21047 -0.00195 -0.10946 -0.00389 -0.90049 63 3PY -0.07078 -0.00494 -0.29416 -0.00477 0.05626 64 3PZ 0.00211 0.03568 0.00432 -0.41371 -0.00114 65 4XX 0.00877 -0.00093 -0.25563 -0.00179 -0.33140 66 4YY -0.02426 0.00252 0.26739 0.00421 0.22589 67 4ZZ -0.04237 -0.00132 -0.02951 -0.00253 0.15788 68 4XY 0.03292 -0.00203 -0.15507 -0.00300 0.05837 69 4XZ 0.00075 0.02652 0.00279 -0.33575 -0.00084 70 4YZ 0.00018 -0.04500 -0.00288 0.14852 -0.00057 71 9 H 1S -0.00753 -0.00040 0.01325 0.00008 0.04061 72 2S -0.00558 -0.00125 -0.14860 -0.00180 -0.28069 73 3PX -0.12907 -0.00155 -0.27699 -0.00224 -0.01783 74 3PY 0.24138 0.00016 0.19079 0.00265 0.05389 75 3PZ -0.00097 0.00050 -0.00286 0.17475 -0.00046 76 10 H 1S -0.02954 0.04502 -0.01058 -0.00373 0.00589 77 2S 0.04929 -0.06177 0.10766 0.19249 0.11105 78 3PX 0.09739 -0.01587 0.18998 0.21325 0.37955 79 3PY 0.05560 -0.00968 0.04739 -0.18637 -0.06497 80 3PZ 0.00961 0.02313 -0.06523 0.04731 -0.02219 81 11 H 1S -0.02883 -0.04263 -0.00986 0.00472 0.00569 82 2S 0.04962 0.06269 0.10948 -0.19040 0.11184 83 3PX 0.09747 0.01505 0.19279 -0.20933 0.37982 84 3PY 0.05265 0.01134 0.04500 0.18797 -0.06477 85 3PZ -0.01254 0.02426 0.06408 0.04587 0.02438 86 12 C 1S 0.00707 0.00738 -0.01473 0.03401 -0.01363 87 2S -0.04461 0.18799 0.11122 -0.18098 0.07330 88 2PX -0.00263 0.04097 -0.05437 0.03657 0.06818 89 2PY -0.06666 0.05538 0.02486 -0.17381 0.01869 90 2PZ 0.01366 -0.03584 -0.12868 0.16220 -0.08813 91 3S -0.18087 -0.17378 0.33949 -0.82245 0.26155 92 3PX -0.06082 -0.21285 -0.24282 -0.02982 0.32735 93 3PY 0.19089 -0.06589 0.00025 -0.57778 -0.03089 94 3PZ 0.20414 -0.02992 -0.40135 0.50763 -0.24819 95 4XX -0.08806 0.01764 -0.04645 0.15273 -0.08199 96 4YY 0.13492 -0.04929 -0.19118 -0.13186 -0.08719 97 4ZZ -0.00956 -0.00891 0.22772 0.01094 0.12712 98 4XY 0.00711 0.03478 -0.08892 0.03558 0.18815 99 4XZ 0.00464 0.02778 0.20287 0.01134 -0.23714 100 4YZ 0.03951 0.05638 -0.04406 0.28952 -0.01757 101 13 H 1S 0.06837 0.04912 0.02372 0.03854 0.05765 102 2S 0.06861 0.11976 0.04701 -0.09563 -0.31940 103 3PX -0.00585 0.02390 0.05327 0.05040 -0.00673 104 3PY -0.09213 0.02191 0.07700 0.13339 -0.23714 105 3PZ -0.11794 0.02353 0.07938 -0.10087 0.31366 106 14 H 1S -0.08209 -0.00245 0.00692 -0.01956 -0.01332 107 2S -0.06345 0.07745 0.12478 0.08481 0.13325 108 3PX 0.02772 -0.04932 0.11449 0.02722 -0.10252 109 3PY -0.15534 0.00813 0.05311 0.21050 0.02128 110 3PZ 0.03527 -0.02257 -0.05577 -0.28094 -0.05945 111 15 H 1S 0.01808 -0.01974 0.00221 -0.01336 -0.03458 112 2S 0.06126 -0.06742 -0.13285 -0.10139 0.14962 113 3PX -0.00356 0.06442 0.01552 -0.03115 -0.10581 114 3PY -0.03182 -0.04452 -0.18172 0.10685 0.19929 115 3PZ -0.16866 0.06024 0.31379 -0.03115 -0.03678 116 16 N 1S 0.00605 -0.00002 -0.00214 -0.00021 -0.02461 117 2S 0.06050 -0.00452 -0.03259 -0.00202 -0.14593 118 2PX -0.02964 -0.00064 0.01389 0.00042 0.01845 119 2PY 0.07890 -0.00040 0.03004 -0.00005 -0.03441 120 2PZ -0.00068 0.11908 -0.00136 -0.00371 0.00082 121 3S -0.17499 0.01155 0.11862 0.00965 0.89553 122 3PX 0.17586 0.01757 0.79620 0.00274 -0.92460 123 3PY -0.52010 0.01309 1.22887 0.02378 0.92670 124 3PZ 0.00408 -0.46187 -0.01474 1.70588 -0.01136 125 4XX 0.05049 0.00187 0.24676 0.00141 0.24367 126 4YY -0.13627 0.00099 0.06698 -0.00417 -0.11166 127 4ZZ 0.10924 -0.00184 -0.30569 0.00249 -0.22599 128 4XY 0.00725 0.00400 0.28777 0.00283 -0.30028 129 4XZ -0.00045 -0.17282 0.00036 0.05872 0.00173 130 4YZ 0.00143 -0.05444 0.00216 -0.44764 -0.00107 131 17 C 1S -0.01420 -0.00043 -0.00214 0.00002 0.01013 132 2S -0.25513 -0.00026 -0.02889 -0.00307 -0.22156 133 2PX 0.32103 -0.00218 0.12647 0.00244 -0.03702 134 2PY -0.27955 0.00066 0.01547 -0.00174 0.01667 135 2PZ -0.00066 -0.22477 0.00313 -0.12427 -0.00090 136 3S -1.42249 0.02370 -0.62620 -0.00946 1.05377 137 3PX -0.84451 -0.01499 -0.22900 -0.03472 -0.16516 138 3PY 0.35016 0.00481 -0.04681 0.01760 -0.31141 139 3PZ 0.00497 -0.51531 0.00529 0.25161 -0.00422 140 4XX 0.02382 0.00109 0.09954 0.00022 -0.01408 141 4YY -0.06922 -0.00428 -0.14971 -0.00048 0.13391 142 4ZZ -0.08365 0.00386 0.00313 0.00210 0.03172 143 4XY -0.18678 -0.00251 0.02964 -0.00049 0.05824 144 4XZ 0.00043 -0.09326 0.00167 -0.20411 0.00083 145 4YZ 0.00731 0.10806 -0.00053 -0.00983 0.00099 146 18 N 1S -0.01465 -0.00002 -0.00295 -0.00011 0.00532 147 2S -0.62411 -0.00026 -0.18726 -0.00757 0.22777 148 2PX 0.20510 0.00048 0.03841 0.00053 -0.07700 149 2PY -0.11929 -0.00051 -0.05470 -0.00055 0.02695 150 2PZ 0.00004 -0.02343 0.00001 0.04462 -0.00012 151 3S 1.87512 0.00258 0.55499 0.04030 -0.63822 152 3PX -0.65774 0.00148 -0.21102 -0.01042 0.36564 153 3PY 0.45810 0.00008 0.12682 0.00599 -0.00123 154 3PZ 0.00090 0.33754 -0.00304 -0.04713 0.00138 155 4XX -0.12733 -0.00134 0.13182 -0.00127 -0.15027 156 4YY 0.16522 0.00102 -0.10122 0.00103 0.12081 157 4ZZ -0.09175 -0.00004 -0.02597 0.00125 0.03503 158 4XY -0.18230 0.00215 0.08182 0.00168 -0.08972 159 4XZ -0.00384 -0.49594 0.00546 -0.14542 -0.00158 160 4YZ -0.00257 0.22925 -0.00304 0.11934 0.00068 121 122 123 124 125 V V V V V Eigenvalues -- 2.20413 2.21355 2.31457 2.38768 2.40799 1 1 C 1S -0.00191 -0.00502 -0.01294 0.00448 -0.01722 2 2S -0.04395 0.00270 -0.06336 -0.00049 -0.12947 3 2PX 0.00057 0.02754 0.07233 -0.01250 0.10607 4 2PY 0.01697 0.00121 -0.00670 0.10161 0.02479 5 2PZ -0.02938 0.02765 0.05196 -0.09097 0.01497 6 3S 0.05815 0.13892 0.30263 -0.13203 0.48562 7 3PX -0.13588 -0.47103 -0.27537 -0.04108 0.31683 8 3PY -0.44546 0.27185 0.06316 0.17632 0.07284 9 3PZ 0.32084 -0.09166 0.15825 -0.20049 0.18304 10 4XX -0.01978 0.03307 -0.02034 0.18147 -0.13109 11 4YY -0.26921 0.10968 -0.02774 0.02244 0.07302 12 4ZZ 0.30070 -0.14502 0.05190 -0.19905 0.11223 13 4XY -0.08034 -0.19788 -0.10275 -0.01702 0.22022 14 4XZ -0.07957 -0.20908 -0.04687 -0.00115 0.00582 15 4YZ -0.11536 0.07196 -0.00821 0.10903 0.08589 16 2 H 1S -0.01527 -0.06383 0.00157 -0.02768 0.01331 17 2S -0.06203 0.41484 0.08390 0.16307 -0.33045 18 3PX 0.07757 0.03592 0.08117 -0.15168 0.05374 19 3PY 0.12414 0.16986 0.05943 -0.10422 -0.19287 20 3PZ -0.13792 0.30429 -0.01951 0.18418 -0.03761 21 3 H 1S 0.04372 0.01769 0.00214 -0.01063 -0.05607 22 2S -0.32741 -0.16824 -0.17977 0.11623 0.18452 23 3PX -0.01502 0.12088 0.06055 0.20873 -0.10395 24 3PY -0.08078 -0.19663 -0.09294 -0.12705 0.24077 25 3PZ -0.32620 -0.08042 -0.16654 0.17196 -0.00926 26 4 H 1S -0.04445 0.02124 -0.03960 0.05535 -0.02695 27 2S 0.36894 -0.22595 0.05448 -0.26089 0.00747 28 3PX 0.05993 0.14870 0.13258 0.03875 -0.31718 29 3PY 0.29697 -0.15011 -0.02812 -0.02165 0.02161 30 3PZ 0.27211 -0.16636 -0.00220 -0.18398 0.00928 31 5 C 1S 0.00022 0.00016 -0.02065 -0.02941 -0.00009 32 2S 0.00245 0.00168 0.03651 -0.12002 -0.00134 33 2PX 0.00007 0.00005 -0.11123 0.04973 0.00006 34 2PY 0.00000 0.00032 -0.04141 -0.07681 -0.00108 35 2PZ 0.01925 0.04298 0.00005 0.00008 -0.18266 36 3S -0.01610 -0.01330 0.73544 1.57161 0.00028 37 3PX -0.00426 -0.00260 1.07724 0.74484 -0.00435 38 3PY 0.00082 0.00018 -0.12587 -0.49536 -0.00204 39 3PZ -0.30281 -0.42639 0.00389 0.00766 0.14336 40 4XX -0.00210 -0.00082 -0.02586 -0.12374 -0.00057 41 4YY 0.00228 0.00092 0.13180 0.04417 0.00174 42 4ZZ -0.00038 -0.00022 -0.14709 0.06650 -0.00042 43 4XY 0.00235 0.00096 0.18810 0.17772 0.00087 44 4XZ 0.30046 0.17594 -0.00106 -0.00122 0.10667 45 4YZ 0.19201 0.10835 -0.00165 0.00079 0.12128 46 6 H 1S 0.04073 -0.01728 0.00493 -0.06014 0.05587 47 2S -0.21539 -0.19794 0.01557 0.05936 -0.05530 48 3PX 0.28141 0.15408 -0.43547 -0.30407 0.06267 49 3PY 0.17820 0.12783 -0.10886 0.07712 0.12603 50 3PZ 0.04652 0.06179 -0.05468 0.10218 -0.07936 51 7 H 1S -0.03972 0.01814 0.00472 -0.06131 -0.05607 52 2S 0.21706 0.19884 0.01457 0.05800 0.05615 53 3PX -0.28228 -0.15432 -0.43593 -0.30391 -0.06087 54 3PY -0.17684 -0.12664 -0.10781 0.07597 -0.12469 55 3PZ 0.04672 0.06241 0.05455 -0.10500 -0.07908 56 8 C 1S 0.00011 0.00006 0.02966 -0.00628 -0.00012 57 2S 0.00023 0.00022 -0.01723 -0.03882 -0.00109 58 2PX -0.00030 -0.00005 -0.15954 -0.05046 0.00031 59 2PY 0.00027 -0.00025 0.08311 -0.09210 0.00068 60 2PZ 0.00401 -0.05282 -0.00031 0.00072 0.10850 61 3S -0.00344 -0.00196 -0.79493 0.18335 0.00390 62 3PX -0.00211 -0.00248 -0.15061 -0.00586 0.00030 63 3PY -0.00016 0.00285 0.88696 -0.18638 -0.00150 64 3PZ -0.08413 0.60099 -0.00428 0.00142 0.40439 65 4XX -0.00006 -0.00124 0.16652 -0.12326 -0.00050 66 4YY 0.00054 -0.00164 -0.24139 -0.09280 -0.00233 67 4ZZ -0.00043 0.00292 0.06091 0.20251 0.00324 68 4XY 0.00008 0.00181 0.29431 -0.14746 -0.00010 69 4XZ -0.04188 0.28942 -0.00092 0.00022 0.00353 70 4YZ 0.02960 -0.21535 0.00173 0.00126 -0.30192 71 9 H 1S -0.00009 0.00005 0.02895 0.04848 -0.00051 72 2S -0.00003 -0.00054 0.45675 -0.22804 -0.00141 73 3PX 0.00049 0.00014 0.42754 -0.15549 -0.00066 74 3PY -0.00012 -0.00090 -0.28274 0.01314 -0.00109 75 3PZ 0.02570 -0.19109 0.00164 -0.00082 -0.42249 76 10 H 1S 0.00066 0.04325 0.02180 -0.05003 0.03877 77 2S 0.04522 -0.37640 -0.19024 0.12436 -0.30885 78 3PX 0.03877 -0.28255 -0.00927 0.18921 -0.03422 79 3PY -0.04327 0.21833 -0.11022 0.17784 0.26421 80 3PZ 0.02152 -0.11202 0.08059 -0.18135 -0.04812 81 11 H 1S 0.00018 -0.04279 0.02139 -0.05037 -0.03900 82 2S -0.04542 0.37679 -0.18860 0.12535 0.31002 83 3PX -0.03858 0.28351 -0.00836 0.18867 0.03371 84 3PY 0.04341 -0.21933 -0.11234 0.17934 -0.26303 85 3PZ 0.02094 -0.10837 -0.07934 0.18005 -0.04412 86 12 C 1S 0.00190 0.00501 -0.01304 0.00442 0.01759 87 2S 0.04401 -0.00248 -0.06429 -0.00129 0.13233 88 2PX -0.00027 -0.02752 0.07169 -0.01317 -0.10630 89 2PY -0.01793 -0.00140 -0.00681 0.10316 -0.02516 90 2PZ -0.02921 0.02748 -0.05189 0.08946 0.01562 91 3S -0.05831 -0.13891 0.30788 -0.12803 -0.49606 92 3PX 0.13498 0.47098 -0.27546 -0.04212 -0.31707 93 3PY 0.44935 -0.27274 0.06141 0.17995 -0.07750 94 3PZ 0.31517 -0.08802 -0.16209 0.19623 0.18520 95 4XX 0.01981 -0.03239 -0.02069 0.18212 0.13004 96 4YY 0.26623 -0.10862 -0.02791 0.01973 -0.07200 97 4ZZ -0.29787 0.14314 0.05279 -0.19685 -0.11303 98 4XY 0.07986 0.19530 -0.10321 -0.01700 -0.22066 99 4XZ -0.07967 -0.21190 0.04804 0.00235 0.00877 100 4YZ -0.12223 0.07641 0.00875 -0.11172 0.08675 101 13 H 1S 0.01514 0.06372 0.00147 -0.02786 -0.01280 102 2S 0.06263 -0.41424 0.08310 0.16344 0.33015 103 3PX -0.07669 -0.03639 0.08096 -0.15175 -0.05239 104 3PY -0.12558 -0.16621 0.06037 -0.10647 0.19506 105 3PZ -0.13616 0.30653 0.01958 -0.18235 -0.03951 106 14 H 1S 0.04398 -0.02162 -0.03997 0.05512 0.02765 107 2S -0.36803 0.22677 0.05504 -0.26101 -0.00435 108 3PX -0.06067 -0.14818 0.13365 0.03864 0.31742 109 3PY -0.29347 0.14831 -0.02759 -0.02012 -0.01947 110 3PZ 0.27480 -0.16898 0.00278 0.18487 0.00780 111 15 H 1S -0.04362 -0.01767 0.00204 -0.01086 0.05664 112 2S 0.32747 0.16828 -0.18115 0.11578 -0.18563 113 3PX 0.01554 -0.12101 0.06010 0.20988 0.10251 114 3PY 0.07715 0.19582 -0.09210 -0.13018 -0.23920 115 3PZ -0.32665 -0.08277 0.16853 -0.16912 -0.00599 116 16 N 1S -0.00008 -0.00006 -0.01916 -0.00394 0.00001 117 2S -0.00126 -0.00073 -0.07520 0.03960 -0.00030 118 2PX 0.00001 0.00012 0.00287 -0.01210 -0.00018 119 2PY -0.00013 -0.00029 0.01382 0.01467 -0.00007 120 2PZ 0.02316 -0.00859 0.00004 0.00023 0.05344 121 3S 0.00498 0.00331 0.64057 -0.09527 0.00029 122 3PX -0.00079 0.00002 -0.60639 -0.06270 0.00044 123 3PY 0.00236 0.00394 0.43890 -0.28045 -0.00230 124 3PZ -0.06428 0.22532 -0.00621 -0.00120 0.18052 125 4XX 0.00011 -0.00019 0.26964 -0.31700 -0.00351 126 4YY -0.00022 -0.00045 -0.24743 0.47707 -0.00209 127 4ZZ 0.00011 0.00065 -0.14158 -0.21526 0.00592 128 4XY -0.00047 0.00023 -0.29525 -0.17311 0.00300 129 4XZ -0.02842 0.02320 0.00339 0.00099 0.52915 130 4YZ -0.00684 -0.04592 0.00082 -0.00478 -0.17018 131 17 C 1S -0.00010 -0.00005 0.01454 0.04749 -0.00017 132 2S -0.00104 -0.00125 0.05748 0.24558 -0.00128 133 2PX 0.00009 0.00040 -0.01551 0.01622 -0.00025 134 2PY -0.00083 -0.00048 -0.11977 -0.04456 -0.00046 135 2PZ -0.08588 -0.06863 0.00038 -0.00046 -0.06215 136 3S 0.00266 -0.00037 -0.64598 -0.53142 -0.00111 137 3PX -0.01225 -0.01202 0.50776 1.35906 -0.00393 138 3PY 0.00615 0.00623 -0.65071 -0.66002 0.00281 139 3PZ -0.03473 0.12452 0.00305 0.00101 -0.08892 140 4XX -0.00051 0.00014 -0.17975 -0.10888 -0.00130 141 4YY 0.00037 0.00000 0.20343 0.15035 0.00102 142 4ZZ 0.00106 0.00052 0.05087 0.14142 0.00028 143 4XY -0.00176 -0.00054 -0.14042 0.07070 -0.00236 144 4XZ -0.17548 -0.12099 0.00127 -0.00133 -0.20162 145 4YZ 0.05001 0.01901 0.00140 0.00079 0.03584 146 18 N 1S -0.00003 -0.00008 0.00290 0.01067 -0.00006 147 2S -0.00251 -0.00207 0.07131 0.32850 -0.00240 148 2PX 0.00080 0.00025 0.01071 -0.04782 0.00103 149 2PY -0.00012 -0.00037 0.01225 0.03657 0.00006 150 2PZ 0.02908 0.01778 0.00007 0.00057 0.03705 151 3S 0.01129 0.01256 -0.46664 -1.38731 0.00661 152 3PX -0.00236 -0.00295 0.23945 0.45718 -0.00231 153 3PY 0.00172 0.00220 0.17066 -0.21300 0.00128 154 3PZ 0.07600 0.00436 -0.00198 -0.00167 0.07735 155 4XX -0.00213 -0.00084 -0.32562 -0.17003 -0.00130 156 4YY 0.00160 0.00025 0.30359 0.07240 0.00127 157 4ZZ 0.00075 0.00051 0.01226 0.06999 0.00013 158 4XY 0.00009 0.00016 -0.20062 0.06009 -0.00113 159 4XZ -0.20869 -0.10626 0.00149 -0.00067 -0.17076 160 4YZ 0.13455 0.05700 -0.00041 0.00049 0.12476 126 127 128 129 130 V V V V V Eigenvalues -- 2.43299 2.43651 2.45536 2.46551 2.47909 1 1 C 1S 0.03361 0.03769 0.02122 -0.01907 0.02291 2 2S 0.28854 0.48505 0.03986 0.07503 0.11164 3 2PX 0.02080 0.01858 0.00457 0.01077 -0.05937 4 2PY -0.01147 -0.04487 0.01088 0.01189 -0.00555 5 2PZ -0.07202 -0.03544 -0.01135 0.05213 -0.07169 6 3S -1.01921 -1.21852 -0.42427 0.37322 -0.64224 7 3PX -0.15189 0.10049 0.34935 0.33030 0.33139 8 3PY -0.69253 -0.16968 -0.05276 -0.15576 -0.37575 9 3PZ -0.28729 -0.91660 0.13283 -0.11025 -0.20149 10 4XX -0.07738 -0.02038 0.06740 -0.12831 -0.10130 11 4YY -0.07085 0.00979 0.05225 -0.09586 0.05293 12 4ZZ 0.04993 -0.15437 -0.11125 0.18044 0.00196 13 4XY -0.13988 0.04225 0.09196 0.08322 0.13316 14 4XZ 0.08388 0.00541 0.10466 0.06599 -0.11312 15 4YZ -0.13254 0.10130 -0.27563 0.29725 -0.12316 16 2 H 1S 0.05284 0.10522 -0.01330 -0.00181 0.05277 17 2S 0.04779 0.06448 -0.14757 -0.33214 -0.21493 18 3PX 0.15021 -0.00010 -0.06673 0.07791 -0.03556 19 3PY 0.33530 0.05557 -0.11089 -0.04977 0.05638 20 3PZ 0.01023 0.40558 -0.31128 0.20876 0.03759 21 3 H 1S 0.06612 0.10835 0.02981 0.02907 0.04213 22 2S -0.21559 0.16706 0.19478 0.01792 0.11110 23 3PX -0.04925 -0.01965 0.02278 -0.11321 -0.17034 24 3PY 0.09719 0.13498 0.08554 0.12000 0.23202 25 3PZ 0.01717 0.41599 -0.22981 0.30959 -0.03785 26 4 H 1S 0.09274 0.07312 -0.00029 0.03341 0.04900 27 2S 0.23572 -0.21634 0.19055 -0.07575 0.14947 28 3PX 0.18080 -0.07460 -0.08252 -0.09409 -0.27637 29 3PY 0.23702 0.18121 -0.19759 0.24336 0.09057 30 3PZ 0.22551 0.13722 -0.07872 0.16354 0.11773 31 5 C 1S -0.08607 0.00298 -0.00059 0.01441 -0.00275 32 2S -0.66507 0.02375 0.19787 0.20868 -0.18841 33 2PX -0.11953 0.00395 -0.05575 0.04542 -0.02996 34 2PY -0.03500 0.00136 -0.01694 -0.00092 0.08849 35 2PZ 0.00047 0.00188 0.00003 0.00009 -0.00085 36 3S 3.40582 -0.12301 0.45707 -0.23742 0.99918 37 3PX -0.05705 0.00240 0.95672 1.05474 1.17484 38 3PY -1.04160 0.03178 -0.15244 0.28786 -0.36080 39 3PZ -0.00821 -0.51346 0.00557 0.00089 0.00643 40 4XX 0.13172 -0.00510 -0.06761 -0.09118 -0.05951 41 4YY 0.21934 -0.00602 0.01508 0.15062 -0.02175 42 4ZZ -0.17250 0.00511 -0.00722 -0.16695 0.13696 43 4XY 0.27713 -0.00885 0.04523 0.00243 0.00016 44 4XZ 0.00308 0.15854 -0.00087 0.00082 -0.00168 45 4YZ 0.00358 0.18796 -0.00073 -0.00251 0.00152 46 6 H 1S -0.14591 -0.03962 0.01995 0.06271 -0.01782 47 2S -0.14490 -0.22160 0.04472 0.00593 0.07465 48 3PX 0.02653 0.11531 -0.23519 -0.25748 -0.32876 49 3PY 0.08970 0.16759 -0.01383 -0.25069 0.04866 50 3PZ -0.08647 0.05528 0.00438 -0.09180 0.06012 51 7 H 1S -0.14365 0.05007 0.01935 0.06262 -0.01867 52 2S -0.13160 0.23258 0.04236 0.00521 0.07390 53 3PX 0.01976 -0.11822 -0.23425 -0.25796 -0.32808 54 3PY 0.08093 -0.17084 -0.01244 -0.24906 0.04745 55 3PZ 0.08919 0.04993 -0.00551 0.09368 -0.06177 56 8 C 1S -0.00872 0.00013 -0.02408 -0.00345 -0.08243 57 2S -0.12876 0.00283 -0.45001 -0.43720 -0.32821 58 2PX 0.03872 -0.00096 0.03106 -0.09941 0.11627 59 2PY 0.05214 -0.00157 -0.00179 0.01668 -0.07237 60 2PZ 0.00077 0.03485 -0.00003 -0.00041 0.00121 61 3S 0.31760 -0.00586 0.94307 0.28381 2.08434 62 3PX 0.02692 0.00252 0.86893 0.44463 0.61257 63 3PY -0.51773 0.01303 -0.23795 -0.00628 -0.25346 64 3PZ -0.01560 -0.51895 0.00390 0.00099 0.00258 65 4XX -0.14323 0.00545 -0.00642 -0.08759 0.43583 66 4YY -0.04559 0.00319 -0.03284 0.12655 -0.11894 67 4ZZ 0.21086 -0.00883 0.21397 0.09038 -0.22879 68 4XY -0.05955 0.00113 0.18401 0.23300 -0.45673 69 4XZ -0.00289 -0.09195 -0.00122 -0.00210 0.00527 70 4YZ 0.00734 0.13679 0.00164 -0.00022 -0.00081 71 9 H 1S -0.04856 0.00121 -0.06851 -0.05012 -0.08155 72 2S -0.23324 0.00796 0.16038 0.19628 -0.17247 73 3PX -0.17114 0.00477 -0.23115 -0.12600 0.03527 74 3PY 0.19914 -0.00484 0.30411 0.17689 -0.23815 75 3PZ 0.00676 0.19172 -0.00242 -0.00176 0.00258 76 10 H 1S -0.03019 0.04719 -0.12172 -0.06311 -0.11044 77 2S 0.17438 0.21435 0.01493 0.01619 -0.20349 78 3PX 0.06498 0.06359 -0.40647 -0.28786 0.17548 79 3PY 0.19986 -0.12960 0.18337 -0.01226 0.05509 80 3PZ -0.14219 0.06766 -0.11589 -0.04485 0.14292 81 11 H 1S -0.03292 -0.04559 -0.12155 -0.06335 -0.11016 82 2S 0.15757 -0.22616 0.01596 0.01673 -0.20341 83 3PX 0.06009 -0.07006 -0.40649 -0.28824 0.17693 84 3PY 0.21168 0.11724 0.18435 -0.01198 0.05391 85 3PZ 0.14494 0.05638 0.11233 0.04363 -0.14162 86 12 C 1S 0.03075 -0.03962 0.02139 -0.01890 0.02235 87 2S 0.25479 -0.50212 0.04180 0.07441 0.11349 88 2PX 0.01980 -0.02004 0.00465 0.01094 -0.05988 89 2PY -0.00682 0.04440 0.01104 0.01097 -0.00317 90 2PZ 0.06905 -0.04051 0.01129 -0.05197 0.07041 91 3S -0.92709 1.27778 -0.42817 0.37030 -0.62977 92 3PX -0.15667 -0.08543 0.35076 0.33049 0.32954 93 3PY -0.67510 0.20243 -0.05439 -0.15420 -0.37278 94 3PZ 0.23105 -0.93665 -0.12735 0.11310 0.20591 95 4XX -0.07713 0.02532 0.06792 -0.12635 -0.10657 96 4YY -0.06805 -0.00318 0.05774 -0.10234 0.05661 97 4ZZ 0.05832 0.14888 -0.11799 0.18507 0.00286 98 4XY -0.14235 -0.03218 0.09060 0.08369 0.13310 99 4XZ -0.08197 0.01096 -0.10520 -0.06817 0.11176 100 4YZ 0.13850 0.09658 0.27316 -0.29144 0.11771 101 13 H 1S 0.04566 -0.10856 -0.01266 -0.00165 0.05268 102 2S 0.04091 -0.06786 -0.14792 -0.33200 -0.21612 103 3PX 0.15036 -0.01091 -0.06788 0.07747 -0.03305 104 3PY 0.32995 -0.07288 -0.10749 -0.05325 0.05865 105 3PZ 0.01306 0.40780 0.31062 -0.20697 -0.04112 106 14 H 1S 0.08727 -0.07910 -0.00015 0.03335 0.04861 107 2S 0.24859 0.20250 0.18936 -0.07523 0.14749 108 3PX 0.18338 0.06087 -0.08372 -0.09378 -0.27603 109 3PY 0.22269 -0.19517 -0.19593 0.24000 0.09319 110 3PZ -0.21806 0.15363 0.08019 -0.16629 -0.12029 111 15 H 1S 0.05837 -0.11222 0.03023 0.02901 0.04214 112 2S -0.22544 -0.15135 0.19596 0.01899 0.10808 113 3PX -0.04875 0.02077 0.02226 -0.11132 -0.17299 114 3PY 0.08961 -0.13516 0.08889 0.11584 0.23365 115 3PZ 0.00905 0.41948 0.22698 -0.31039 0.03200 116 16 N 1S 0.00028 -0.00002 0.00101 -0.01353 -0.00588 117 2S 0.07000 -0.00266 0.04379 -0.06726 0.01299 118 2PX -0.05174 0.00207 0.04148 0.02962 0.05862 119 2PY -0.04280 0.00085 -0.02087 0.01281 -0.02672 120 2PZ -0.00196 -0.06481 0.00050 0.00014 0.00024 121 3S -0.23300 0.00856 -0.33556 0.57187 0.14515 122 3PX -0.44859 0.01761 0.14793 0.01450 0.77754 123 3PY -0.98106 0.02917 -0.26174 0.56527 -0.61804 124 3PZ -0.01504 -0.47541 0.00150 -0.00207 -0.00241 125 4XX -0.40344 0.01231 -0.14928 0.17345 -0.51162 126 4YY -0.15150 0.00956 0.03408 -0.02842 0.03598 127 4ZZ 0.49768 -0.01945 0.24885 -0.29786 0.33764 128 4XY -0.43979 0.01555 0.13195 0.11508 0.48303 129 4XZ 0.00047 0.04754 -0.00210 0.00001 -0.00434 130 4YZ 0.02063 0.46480 0.00046 -0.00288 0.00617 131 17 C 1S 0.02820 -0.00101 0.02599 0.01428 0.01587 132 2S 0.05266 -0.00278 0.06684 0.15380 0.17604 133 2PX 0.04223 -0.00093 0.03480 0.09063 0.04760 134 2PY -0.04784 0.00075 0.00426 0.02072 -0.02166 135 2PZ -0.00187 -0.07315 0.00013 -0.00049 0.00004 136 3S -0.44900 0.01044 -0.43447 -0.07922 -1.03008 137 3PX 1.41213 -0.05605 0.77850 0.53993 0.99894 138 3PY -0.59708 0.02487 -0.56881 -0.55487 -0.55369 139 3PZ 0.00325 0.04968 0.00190 0.00215 0.00279 140 4XX -0.15052 0.00444 0.00142 0.12707 0.01344 141 4YY 0.20722 -0.00558 0.04010 -0.15341 0.00435 142 4ZZ 0.06672 -0.00242 0.08128 0.05219 0.00811 143 4XY -0.04837 -0.00023 0.01994 0.13331 -0.07781 144 4XZ -0.00756 -0.23964 0.00072 -0.00037 -0.00127 145 4YZ 0.00413 0.13029 0.00030 0.00098 0.00077 146 18 N 1S 0.00448 -0.00019 0.00216 0.01275 0.00185 147 2S 0.23414 -0.01137 0.14458 0.11226 -0.02628 148 2PX 0.00615 0.00108 -0.00908 -0.01109 0.06749 149 2PY 0.03883 -0.00154 -0.00422 -0.03935 -0.02100 150 2PZ 0.00184 0.05154 0.00003 0.00029 0.00017 151 3S -1.26568 0.05457 -0.75263 -0.78230 -0.52399 152 3PX 0.34972 -0.01529 0.24935 0.28311 0.07510 153 3PY -0.17324 0.00806 -0.05493 -0.11240 -0.03380 154 3PZ -0.00083 0.05121 -0.00179 -0.00163 -0.00145 155 4XX -0.16163 0.00369 -0.07552 0.02306 -0.04343 156 4YY 0.09646 -0.00203 0.02947 -0.04809 0.03097 157 4ZZ 0.01051 0.00063 0.00398 0.05709 -0.00454 158 4XY -0.05091 0.00112 0.01641 0.17434 0.00735 159 4XZ -0.00572 -0.21508 0.00093 -0.00011 -0.00010 160 4YZ 0.00325 0.11242 -0.00060 -0.00049 0.00014 131 132 133 134 135 V V V V V Eigenvalues -- 2.49443 2.53360 2.61619 2.65559 2.67033 1 1 C 1S -0.04772 -0.00357 -0.00290 0.00337 -0.01007 2 2S 0.08524 0.19358 -0.02418 -0.02711 0.06021 3 2PX -0.04062 0.01158 0.02556 0.02110 -0.04771 4 2PY 0.12545 0.01030 0.00121 -0.02896 0.01371 5 2PZ 0.09566 0.05875 -0.00357 0.00565 0.02858 6 3S 1.08587 -0.04226 0.08688 -0.06139 0.15473 7 3PX -0.20763 -0.03168 0.06384 -0.36307 0.34807 8 3PY 0.01611 -0.20341 0.07543 0.40805 0.33925 9 3PZ 0.21593 0.01237 0.02655 -0.32956 -0.18542 10 4XX -0.36004 0.01335 -0.02179 0.28304 0.10694 11 4YY 0.09684 -0.21516 0.00167 -0.32829 -0.23218 12 4ZZ 0.23225 0.13355 0.00192 0.05736 0.09629 13 4XY -0.12950 0.04896 0.01391 -0.00679 0.12694 14 4XZ -0.02881 -0.10908 0.05234 0.19123 -0.46399 15 4YZ 0.36188 0.07777 0.00595 0.07928 0.05105 16 2 H 1S -0.01883 0.02036 -0.00668 0.04386 -0.01334 17 2S -0.05190 -0.05843 0.00876 0.30469 -0.09290 18 3PX 0.19359 0.00927 0.00637 -0.16419 -0.15996 19 3PY 0.25226 -0.06683 -0.01771 -0.23562 -0.26913 20 3PZ 0.12333 0.12143 -0.00120 -0.01240 0.36905 21 3 H 1S -0.01648 -0.00501 0.01512 0.00078 0.03824 22 2S -0.32652 -0.08352 0.04978 0.01195 0.22585 23 3PX -0.19576 -0.01154 0.02432 0.28472 0.07355 24 3PY 0.04474 -0.04848 0.02993 -0.31021 -0.13699 25 3PZ 0.13430 0.01390 0.02929 0.24010 -0.19000 26 4 H 1S -0.03344 0.04722 -0.02195 -0.03965 -0.03452 27 2S -0.09604 0.05357 -0.00831 -0.29088 -0.22110 28 3PX 0.08656 -0.08173 0.00816 0.23582 -0.42283 29 3PY 0.27451 0.12256 -0.00131 0.13512 0.09615 30 3PZ 0.02621 0.12718 -0.00834 0.06392 0.03991 31 5 C 1S -0.00058 0.02885 0.06586 -0.00026 0.00037 32 2S -0.00192 -0.28640 0.09158 -0.00135 0.00339 33 2PX -0.00021 -0.03474 -0.15014 0.00046 0.00164 34 2PY 0.00099 -0.01033 -0.00215 -0.00007 -0.00241 35 2PZ 0.06377 0.00139 0.00031 -0.01517 0.01517 36 3S 0.02636 -0.36241 -3.71023 0.01873 -0.01883 37 3PX 0.00699 0.37772 -1.52929 0.00758 -0.02722 38 3PY -0.00408 -0.57327 0.91273 -0.00427 0.02338 39 3PZ -0.35213 -0.00232 -0.02291 0.10943 0.49030 40 4XX 0.00208 -0.13547 -0.12956 0.00022 -0.00017 41 4YY -0.00079 -0.12928 0.22918 -0.00077 0.00324 42 4ZZ -0.00142 0.41021 0.02234 0.00038 -0.00561 43 4XY 0.00108 -0.22128 0.32255 -0.00054 -0.00369 44 4XZ 0.01708 -0.00179 -0.00662 0.02296 0.09035 45 4YZ -0.11667 0.00240 -0.00115 -0.00325 -0.10347 46 6 H 1S -0.08112 0.01148 0.10653 0.01150 0.03593 47 2S -0.04185 0.29753 0.04358 0.03324 0.25361 48 3PX -0.07908 0.04236 -0.04052 0.01030 0.06970 49 3PY -0.07269 0.29414 -0.17128 -0.00050 -0.11907 50 3PZ -0.00997 0.35385 0.02238 -0.00856 -0.02722 51 7 H 1S 0.07919 0.01382 0.11084 -0.01254 -0.03526 52 2S 0.03663 0.29958 0.05215 -0.03336 -0.26318 53 3PX 0.07623 0.04708 -0.03635 -0.01062 -0.05332 54 3PY 0.06970 0.29131 -0.17359 0.00194 0.10433 55 3PZ -0.00521 -0.35613 -0.01920 -0.00905 -0.02072 56 8 C 1S -0.00058 0.00440 0.02103 -0.00009 0.00083 57 2S 0.00116 -0.27734 0.05881 -0.00041 -0.00055 58 2PX 0.00184 -0.07822 -0.00864 -0.00004 -0.00043 59 2PY -0.00090 -0.01941 0.01632 -0.00025 0.00171 60 2PZ -0.11861 -0.00132 -0.00111 -0.02058 -0.04022 61 3S 0.01224 0.14092 -0.56860 0.00260 -0.01560 62 3PX 0.00151 0.25586 -0.46541 0.00125 -0.01750 63 3PY -0.00075 -0.00443 -0.25205 0.00519 -0.02126 64 3PZ 0.05816 0.00110 0.00266 0.67853 -0.23484 65 4XX 0.00395 -0.02666 0.02010 0.00076 0.00350 66 4YY -0.00312 0.08201 -0.17499 -0.00070 -0.01678 67 4ZZ -0.00170 0.07058 0.16336 0.00002 0.01371 68 4XY -0.00559 0.15181 -0.00475 -0.00175 0.00187 69 4XZ -0.22664 -0.00280 -0.00260 -0.37103 -0.04696 70 4YZ -0.10686 -0.00046 0.00130 -0.19341 0.03909 71 9 H 1S 0.00006 -0.06031 0.00735 0.00001 -0.00131 72 2S -0.00225 0.14335 -0.21169 0.00099 -0.01178 73 3PX 0.00166 -0.07962 0.07477 0.00017 0.00632 74 3PY -0.00371 0.07451 -0.06170 -0.00236 -0.00501 75 3PZ -0.20712 -0.00190 -0.00182 -0.50042 0.06804 76 10 H 1S 0.01062 -0.02640 0.07925 -0.04469 0.01555 77 2S -0.02100 -0.00953 0.09704 -0.32519 0.15215 78 3PX 0.07983 -0.18043 0.05768 0.23717 0.01683 79 3PY 0.02658 0.00143 0.16024 0.15420 -0.05618 80 3PZ -0.11371 -0.05278 -0.16407 -0.05711 -0.02870 81 11 H 1S -0.01167 -0.02627 0.07977 0.04384 -0.01101 82 2S 0.01841 -0.00972 0.09789 0.32432 -0.13588 83 3PX -0.07291 -0.18189 0.05450 -0.23756 -0.01036 84 3PY -0.02713 0.00211 0.16119 -0.15669 0.08206 85 3PZ -0.11674 0.05012 0.16064 -0.05782 -0.00603 86 12 C 1S 0.04816 -0.00274 -0.00245 -0.00336 0.00944 87 2S -0.08652 0.19162 -0.02477 0.02763 -0.05780 88 2PX 0.03935 0.01251 0.02630 -0.02127 0.04809 89 2PY -0.12459 0.00741 -0.00097 0.02936 -0.01449 90 2PZ 0.09914 -0.05706 0.00497 0.00523 0.02631 91 3S -1.09609 -0.06003 0.07257 0.06063 -0.14461 92 3PX 0.20911 -0.02499 0.07144 0.36252 -0.32169 93 3PY -0.01566 -0.20373 0.07270 -0.41336 -0.33859 94 3PZ 0.21913 -0.00527 -0.02506 -0.32351 -0.18617 95 4XX 0.35925 0.01827 -0.02064 -0.28439 -0.10642 96 4YY -0.08566 -0.21790 0.00341 0.33064 0.23118 97 4ZZ -0.24214 0.13244 -0.00021 -0.05850 -0.09695 98 4XY 0.12816 0.05345 0.01491 0.00829 -0.12632 99 4XZ -0.02778 0.10824 -0.04966 0.18974 -0.44167 100 4YZ 0.36420 -0.06783 -0.00287 0.07399 0.04622 101 13 H 1S 0.01924 0.02084 -0.00745 -0.04361 0.01092 102 2S 0.05201 -0.06015 0.00635 -0.30477 0.07672 103 3PX -0.19452 0.00632 0.00633 0.16442 0.15980 104 3PY -0.24809 -0.07322 -0.01952 0.23644 0.26502 105 3PZ 0.12760 -0.11985 0.00019 -0.01404 0.35376 106 14 H 1S 0.03348 0.04774 -0.02120 0.03989 0.03406 107 2S 0.09784 0.05486 -0.00546 0.29111 0.22236 108 3PX -0.08825 -0.08467 0.00379 -0.23497 0.40004 109 3PY -0.27542 0.11748 -0.00379 -0.13445 -0.09779 110 3PZ 0.02973 -0.12913 0.00802 0.06514 0.04072 111 15 H 1S 0.01704 -0.00449 0.01602 -0.00086 -0.03730 112 2S 0.32799 -0.07653 0.05474 -0.01310 -0.21522 113 3PX 0.19391 -0.00891 0.02342 -0.28571 -0.07704 114 3PY -0.04053 -0.04816 0.03227 0.31321 0.13782 115 3PZ 0.13796 -0.01167 -0.02644 0.23528 -0.17865 116 16 N 1S 0.00000 -0.00182 0.00348 -0.00001 -0.00003 117 2S 0.00129 -0.01958 -0.10558 0.00050 -0.00140 118 2PX -0.00001 0.03254 0.00940 -0.00013 0.00002 119 2PY 0.00021 -0.01685 -0.05234 0.00017 -0.00038 120 2PZ 0.01199 -0.00008 -0.00044 0.00997 -0.00887 121 3S -0.00322 0.01708 0.44849 -0.00219 0.00419 122 3PX 0.00236 0.00329 -0.17267 0.00064 -0.00447 123 3PY -0.00365 0.40303 0.29856 -0.00197 0.00935 124 3PZ 1.10613 0.00754 0.00756 -0.10964 0.18491 125 4XX -0.00451 0.16110 -0.02798 -0.00012 0.00884 126 4YY -0.00686 -0.03205 0.06210 0.00055 -0.00591 127 4ZZ 0.01000 -0.08242 0.00865 -0.00068 -0.00196 128 4XY 0.00208 0.07345 -0.04749 0.00001 -0.00380 129 4XZ -0.08854 -0.00157 0.00001 -0.00001 -0.20139 130 4YZ -0.62858 -0.00553 -0.00311 0.04018 -0.15050 131 17 C 1S 0.00087 -0.02939 -0.15829 0.00058 -0.00002 132 2S 0.00441 -0.14084 -1.11856 0.00515 0.00589 133 2PX 0.00316 -0.17030 -0.83856 0.00335 0.00303 134 2PY -0.00022 -0.07359 0.44874 -0.00167 -0.00279 135 2PZ 0.07577 0.00212 0.00078 0.00951 0.04683 136 3S -0.00330 -0.74120 -0.81405 0.00463 0.04265 137 3PX 0.01819 -0.24675 -4.23227 0.02147 -0.00649 138 3PY -0.00703 0.01337 2.13110 -0.01143 0.00236 139 3PZ 0.21358 0.00481 -0.00132 -0.07192 0.00995 140 4XX 0.00299 -0.44159 0.02004 0.00028 -0.00259 141 4YY -0.00220 0.47216 -0.28584 0.00073 0.00082 142 4ZZ 0.00179 -0.16080 -0.20330 0.00044 -0.00052 143 4XY 0.00468 -0.41396 -0.03487 -0.00025 -0.00332 144 4XZ 0.28131 0.00536 -0.00102 0.02268 0.33900 145 4YZ -0.10217 -0.00282 0.00122 -0.00457 -0.18717 146 18 N 1S 0.00029 -0.01213 -0.05217 0.00011 0.00048 147 2S 0.00526 -0.21964 -1.07176 0.00537 0.00420 148 2PX -0.00123 0.06599 -0.22529 0.00120 0.00110 149 2PY -0.00036 0.10084 0.08590 -0.00057 0.00051 150 2PZ -0.04024 -0.00112 0.00018 -0.01497 -0.06885 151 3S -0.02163 0.81104 5.89999 -0.02883 -0.02005 152 3PX 0.00697 -0.28438 -2.20014 0.01038 0.01083 153 3PY -0.00599 0.37479 1.14101 -0.00508 -0.00519 154 3PZ -0.17544 -0.00245 0.00914 0.04298 -0.09319 155 4XX 0.00154 -0.27895 0.92550 -0.00417 -0.00526 156 4YY -0.00240 0.36628 -0.16071 0.00016 0.00395 157 4ZZ 0.00091 -0.07631 -0.47506 0.00149 0.00202 158 4XY 0.00542 -0.50004 -0.74816 0.00294 0.00285 159 4XZ 0.27872 0.00603 -0.00635 -0.00728 0.26289 160 4YZ -0.15868 -0.00143 0.00280 -0.00548 -0.13426 136 137 138 139 140 V V V V V Eigenvalues -- 2.67460 2.71164 2.71225 2.73176 2.76827 1 1 C 1S -0.00867 -0.02657 -0.00124 0.02427 0.02832 2 2S 0.02308 0.14620 0.02243 -0.19379 -0.21638 3 2PX 0.00492 0.03529 0.01164 0.03297 0.01981 4 2PY -0.02136 0.05878 0.04584 -0.00898 -0.04481 5 2PZ 0.03419 0.04367 -0.03155 -0.07092 -0.03443 6 3S 0.14378 0.37500 -0.00213 -0.26234 -0.23423 7 3PX 0.35803 0.09583 0.10609 0.14251 0.10253 8 3PY 0.04291 0.20601 -0.00205 0.14578 -0.03561 9 3PZ 0.06043 -0.03334 0.00411 -0.14442 0.01736 10 4XX -0.02255 0.02933 -0.21395 0.27592 -0.00081 11 4YY -0.00986 -0.20981 0.40867 -0.34319 0.20328 12 4ZZ 0.02709 0.11594 -0.20054 0.15027 -0.11613 13 4XY 0.07874 0.05305 -0.04912 0.08714 -0.00943 14 4XZ -0.29784 0.27031 -0.19930 -0.22915 0.09626 15 4YZ -0.00267 0.15128 -0.01877 -0.10207 -0.08325 16 2 H 1S -0.03662 -0.01272 -0.01338 0.01450 0.00311 17 2S -0.22326 -0.11058 -0.02306 0.02247 -0.00101 18 3PX 0.02005 0.00919 0.10365 -0.20410 -0.01043 19 3PY -0.10698 -0.20853 0.19389 -0.24004 0.10167 20 3PZ 0.17421 -0.09926 0.13042 0.15898 -0.07453 21 3 H 1S 0.00816 -0.00909 -0.00001 0.03248 0.02440 22 2S 0.14919 0.08686 0.08491 0.20793 0.11104 23 3PX -0.06394 0.07920 -0.13462 0.26631 0.00573 24 3PY 0.04287 -0.09633 0.22347 -0.11037 0.15924 25 3PZ -0.19054 0.21012 -0.11489 -0.14465 0.01329 26 4 H 1S -0.00813 -0.03394 0.01001 -0.00834 0.02299 27 2S 0.02178 -0.17280 -0.06169 -0.04985 0.10276 28 3PX -0.31676 0.09596 -0.14847 -0.20318 0.02479 29 3PY -0.03902 0.18067 -0.16632 0.11321 -0.16778 30 3PZ 0.01400 -0.00875 -0.19543 0.13466 0.02648 31 5 C 1S -0.00080 0.00041 0.00642 -0.04360 0.00119 32 2S 0.16649 -0.00289 -0.01618 0.37277 -0.00307 33 2PX 0.07814 -0.00120 -0.01994 -0.11621 -0.00243 34 2PY -0.07164 -0.00147 -0.09292 -0.03931 -0.00005 35 2PZ -0.00001 -0.04693 0.00148 -0.00048 0.15508 36 3S -0.28752 -0.00841 -0.31263 0.19647 -0.03411 37 3PX -0.64731 -0.00114 -0.14747 -0.30004 -0.01005 38 3PY 0.52753 -0.00099 -0.01144 0.20157 0.01011 39 3PZ -0.01777 0.05630 -0.00257 -0.00106 0.19034 40 4XX 0.02343 -0.00461 -0.19259 -0.07349 -0.00506 41 4YY 0.07838 0.00725 0.37054 0.11170 0.00944 42 4ZZ -0.21945 -0.00102 -0.17928 -0.22948 -0.00149 43 4XY -0.15855 0.00224 -0.01771 0.15629 0.00396 44 4XZ 0.00254 0.25534 -0.00461 -0.00187 0.62682 45 4YZ 0.00175 0.00466 -0.00416 -0.00262 0.10366 46 6 H 1S -0.00020 0.01980 0.01721 -0.03291 0.05096 47 2S -0.15912 -0.01793 0.07382 -0.17303 0.15196 48 3PX 0.23248 0.11721 0.03120 0.00112 0.37088 49 3PY -0.17716 0.02140 -0.18320 -0.04603 -0.07306 50 3PZ -0.13423 -0.05316 -0.02400 -0.22529 0.08118 51 7 H 1S 0.00089 -0.01870 0.01824 -0.03296 -0.04716 52 2S -0.14298 0.02244 0.07365 -0.17327 -0.14833 53 3PX 0.23166 -0.11760 0.03542 0.00170 -0.36947 54 3PY -0.18317 -0.02844 -0.18188 -0.04324 0.06263 55 3PZ 0.13871 -0.05438 0.02842 0.22516 0.07815 56 8 C 1S 0.02364 0.00014 0.02063 0.00092 -0.00040 57 2S -0.01834 -0.00141 -0.13031 0.05393 0.00411 58 2PX -0.01389 -0.00090 -0.06922 0.03917 0.00064 59 2PY 0.05743 -0.00070 -0.02487 0.05941 -0.00042 60 2PZ 0.00160 0.01922 -0.00050 -0.00044 0.05451 61 3S -0.43187 -0.00138 -0.25164 -0.08673 0.00143 62 3PX -0.47573 0.00072 -0.07009 0.04060 -0.00190 63 3PY -0.52503 0.00009 -0.01039 0.17382 0.00014 64 3PZ 0.01092 -0.18972 0.00210 -0.00079 0.07977 65 4XX 0.07908 -0.00565 -0.25721 -0.16007 0.00001 66 4YY -0.44709 0.00953 0.48195 0.34096 0.00163 67 4ZZ 0.37728 -0.00309 -0.16041 -0.19557 -0.00323 68 4XY 0.06649 0.00257 -0.00278 -0.05318 -0.00291 69 4XZ 0.00247 0.61160 -0.00918 0.00090 -0.18218 70 4YZ 0.00422 0.08964 -0.00540 -0.00354 -0.01908 71 9 H 1S -0.03269 0.00011 0.00687 0.01975 -0.00025 72 2S -0.30556 0.00009 -0.02547 0.13419 -0.00171 73 3PX 0.17515 -0.00449 -0.19399 -0.06816 -0.00151 74 3PY -0.13350 0.00556 0.20377 0.19414 -0.00136 75 3PZ -0.00061 0.42069 -0.00738 -0.00092 -0.13682 76 10 H 1S 0.05984 0.01804 0.01838 0.00334 -0.00367 77 2S 0.21577 0.05583 0.07500 -0.07297 -0.07460 78 3PX 0.08455 -0.36909 0.01000 -0.00769 0.10572 79 3PY 0.33792 -0.05386 -0.24100 -0.18724 0.05802 80 3PZ -0.31127 0.03322 0.05873 0.18908 0.03891 81 11 H 1S 0.06079 -0.01789 0.01884 0.00341 0.00414 82 2S 0.22706 -0.05536 0.07567 -0.07310 0.07208 83 3PX 0.08641 0.36878 -0.00064 -0.00649 -0.10496 84 3PY 0.33600 0.04517 -0.24263 -0.18916 -0.05837 85 3PZ 0.30977 0.02985 -0.05722 -0.18723 0.03542 86 12 C 1S -0.00948 0.02665 -0.00190 0.02445 -0.02784 87 2S 0.02753 -0.14576 0.02575 -0.19474 0.21291 88 2PX 0.00085 -0.03504 0.01278 0.03284 -0.01926 89 2PY -0.02030 -0.05634 0.04758 -0.00839 0.04475 90 2PZ -0.03612 0.04563 0.03000 0.07137 -0.03363 91 3S 0.15724 -0.37690 0.00714 -0.26421 0.22953 92 3PX 0.38022 -0.09627 0.10933 0.14233 -0.10724 93 3PY 0.06403 -0.20706 0.00362 0.14572 0.03782 94 3PZ -0.04913 -0.03054 -0.00269 0.14228 0.01862 95 4XX -0.01808 -0.03672 -0.21347 0.27414 0.00411 96 4YY -0.02513 0.22485 0.40290 -0.33890 -0.20884 97 4ZZ 0.03574 -0.12392 -0.19656 0.14816 0.11923 98 4XY 0.09067 -0.05231 -0.04516 0.08917 0.01103 99 4XZ 0.33241 0.27289 0.19054 0.22772 0.08868 100 4YZ 0.00028 0.14691 0.00643 0.10966 -0.07793 101 13 H 1S -0.03748 0.01286 -0.01366 0.01452 -0.00243 102 2S -0.22903 0.11209 -0.02672 0.02238 0.00547 103 3PX 0.00979 -0.00653 0.10410 -0.20316 0.00650 104 3PY -0.12580 0.21397 0.18596 -0.24025 -0.10435 105 3PZ -0.19981 -0.10322 -0.12846 -0.15586 -0.06907 106 14 H 1S -0.01051 0.03441 0.00906 -0.00804 -0.02289 107 2S 0.00722 0.17060 -0.06621 -0.04838 -0.10391 108 3PX -0.34708 -0.09657 -0.14554 -0.20237 -0.01946 109 3PY -0.03253 -0.18507 -0.15902 0.11031 0.16965 110 3PZ -0.01691 -0.00084 0.19694 -0.13648 0.02325 111 15 H 1S 0.01057 0.00914 -0.00024 0.03253 -0.02392 112 2S 0.16204 -0.08568 0.08803 0.20783 -0.11034 113 3PX -0.06076 -0.08271 -0.13228 0.26519 -0.00106 114 3PY 0.03562 0.10525 0.22218 -0.10713 -0.16042 115 3PZ 0.20550 0.20937 0.10523 0.14670 0.01068 116 16 N 1S -0.00118 -0.00002 -0.00108 -0.00370 -0.00009 117 2S -0.03505 -0.00063 -0.04125 -0.03844 -0.00165 118 2PX 0.00078 0.00017 0.01296 0.02503 -0.00013 119 2PY -0.00174 -0.00039 -0.00615 0.03954 -0.00028 120 2PZ 0.00037 -0.02531 0.00028 -0.00017 0.00666 121 3S 0.09199 0.00218 0.11088 0.16897 0.00799 122 3PX -0.11578 -0.00218 -0.18670 -0.22988 0.00421 123 3PY 0.21296 0.00299 0.07738 -0.44580 -0.00041 124 3PZ -0.00945 0.40530 -0.00517 0.00286 -0.20023 125 4XX 0.24641 -0.00492 -0.12881 -0.30458 -0.00592 126 4YY -0.12849 0.00380 0.38332 -0.12563 0.00662 127 4ZZ -0.08980 0.00112 -0.23857 0.42815 -0.00069 128 4XY -0.09673 -0.00007 -0.26241 -0.31008 0.00333 129 4XZ 0.01058 0.37365 -0.00442 0.00025 0.11111 130 4YZ 0.00661 -0.31551 -0.00069 0.00201 0.40543 131 17 C 1S 0.01326 -0.00065 -0.02556 0.00112 -0.00076 132 2S 0.24958 -0.00105 0.05554 -0.31201 -0.00628 133 2PX 0.17077 -0.00413 -0.14105 -0.20809 -0.00445 134 2PY -0.12818 0.00111 -0.01591 0.11394 0.00216 135 2PZ -0.00171 0.05436 -0.00059 -0.00013 0.08549 136 3S 1.24107 -0.00758 -0.23814 -0.09873 0.00365 137 3PX 0.09700 -0.00990 -0.37051 -0.31309 -0.02975 138 3PY -0.05478 0.00460 0.19380 0.11866 0.01184 139 3PZ -0.00281 0.02402 0.00004 -0.00104 0.16136 140 4XX -0.08017 -0.00503 -0.34051 -0.06813 -0.00242 141 4YY 0.06657 0.00213 0.19701 0.05782 0.00058 142 4ZZ 0.00019 -0.00074 -0.04188 0.13647 0.00017 143 4XY -0.10245 -0.00347 -0.23373 0.08290 -0.00300 144 4XZ -0.00849 0.27359 -0.00290 -0.00124 0.69162 145 4YZ 0.00466 -0.15776 0.00181 0.00111 -0.39662 146 18 N 1S 0.01676 -0.00006 0.00236 -0.01355 -0.00001 147 2S 0.16190 -0.00264 -0.13362 0.03129 -0.00385 148 2PX 0.07863 -0.00119 0.00375 -0.12269 -0.00262 149 2PY -0.00235 0.00169 0.07971 0.06060 0.00165 150 2PZ 0.00158 -0.05540 0.00060 0.00063 -0.13414 151 3S -0.94663 0.01672 0.58860 0.52973 0.03004 152 3PX 0.45483 -0.00620 -0.19328 -0.21328 -0.00901 153 3PY -0.22863 0.00477 0.19392 0.13874 0.00727 154 3PZ 0.00202 -0.08297 0.00172 0.00155 -0.24459 155 4XX -0.25808 0.00100 -0.10583 0.13837 0.00400 156 4YY 0.12088 0.00332 0.22818 -0.03149 0.00339 157 4ZZ 0.12995 -0.00237 -0.02094 -0.13069 -0.00374 158 4XY 0.14986 -0.00520 -0.23183 -0.17000 -0.00542 159 4XZ -0.00588 0.21736 -0.00253 -0.00249 0.53936 160 4YZ 0.00332 -0.10513 0.00202 0.00116 -0.26784 141 142 143 144 145 V V V V V Eigenvalues -- 2.80016 2.94407 2.99817 3.03127 3.03360 1 1 C 1S -0.00981 0.05311 -0.04575 0.04913 0.07992 2 2S 0.12602 -0.35958 0.37268 -0.38263 -0.61804 3 2PX 0.02530 0.04316 0.14240 0.08881 -0.01156 4 2PY 0.02670 0.08796 -0.04746 0.04118 0.25835 5 2PZ 0.01850 0.12111 -0.17953 0.22006 0.22754 6 3S 0.02406 -0.41931 0.28658 -0.35116 -0.53532 7 3PX 0.12940 -0.04478 0.01211 0.02592 -0.02461 8 3PY -0.09271 0.03765 -0.07875 0.13677 0.26450 9 3PZ 0.02342 0.04141 -0.14266 0.21619 0.33381 10 4XX -0.12102 -0.02981 0.09827 -0.04825 -0.19691 11 4YY 0.09240 -0.00580 -0.12757 0.10425 0.05408 12 4ZZ -0.03131 0.14104 -0.12346 0.11113 0.40902 13 4XY -0.04064 -0.04878 -0.09962 -0.10523 -0.04020 14 4XZ -0.24587 -0.01680 -0.02041 -0.08063 -0.02902 15 4YZ 0.00349 0.15899 -0.25999 0.31136 0.39283 16 2 H 1S -0.01235 0.11061 -0.17375 0.06163 0.22550 17 2S -0.10006 0.14786 -0.18966 0.14201 0.36461 18 3PX 0.11973 -0.24531 0.30245 -0.11988 -0.47614 19 3PY 0.07007 0.10288 -0.23145 0.11982 0.24851 20 3PZ 0.17005 -0.00730 0.01867 0.03998 0.00328 21 3 H 1S 0.01639 0.15970 -0.06270 0.15444 0.24808 22 2S -0.01311 0.11817 -0.07570 0.21967 0.35098 23 3PX -0.07468 0.28073 -0.07226 0.23392 0.43964 24 3PY 0.07047 0.19657 -0.11590 0.24746 0.34365 25 3PZ -0.16815 -0.01425 -0.03526 -0.03958 -0.00439 26 4 H 1S 0.00615 0.15123 -0.15652 0.18937 0.19207 27 2S 0.02544 0.11833 -0.17453 0.25008 0.27043 28 3PX -0.17785 0.03098 -0.04418 -0.00767 0.02559 29 3PY -0.02765 -0.16064 0.21894 -0.27457 -0.22202 30 3PZ -0.03666 0.26427 -0.26332 0.32158 0.36072 31 5 C 1S -0.05090 0.08114 0.07555 -0.00256 0.00009 32 2S -0.13224 -0.47618 -0.40284 0.00105 -0.00075 33 2PX -0.11305 -0.11932 -0.16941 0.06520 0.00029 34 2PY 0.10504 -0.21715 -0.20375 -0.07748 -0.00139 35 2PZ 0.00074 0.00089 0.00063 0.00069 -0.13031 36 3S 1.81056 -1.06482 -1.17505 -0.05235 0.00000 37 3PX 0.30100 -0.46869 -0.72944 -0.13736 0.00146 38 3PY -0.74948 -0.07275 -0.12375 -0.07057 -0.00130 39 3PZ 0.00746 -0.00286 -0.00236 -0.00034 -0.16568 40 4XX 0.15282 0.26863 0.23923 0.09788 0.00073 41 4YY -0.44451 0.11328 0.15589 -0.09044 -0.00134 42 4ZZ 0.34148 -0.14018 -0.12209 -0.03811 0.00086 43 4XY 0.37284 0.31435 0.44095 0.02198 0.00003 44 4XZ 0.00503 -0.00315 -0.00359 0.00049 -0.02489 45 4YZ 0.00730 -0.00132 -0.00137 0.00042 -0.14875 46 6 H 1S -0.12186 0.24627 0.20183 0.02598 -0.08013 47 2S -0.05368 0.20290 0.27735 0.05258 -0.11924 48 3PX -0.15554 0.03120 0.02998 0.01214 -0.04851 49 3PY 0.42716 -0.23546 -0.20808 0.01051 0.08375 50 3PZ 0.07158 0.38807 0.33533 0.08979 -0.10781 51 7 H 1S -0.12289 0.24712 0.20259 0.02606 0.08101 52 2S -0.05719 0.20538 0.27947 0.05290 0.12009 53 3PX -0.16416 0.03505 0.03322 0.01210 0.04908 54 3PY 0.42774 -0.24128 -0.21325 0.00938 -0.08644 55 3PZ -0.07632 -0.38499 -0.33281 -0.08980 -0.10776 56 8 C 1S 0.04049 0.04999 -0.04972 -0.08838 0.00016 57 2S -0.38681 -0.32987 0.46129 0.71693 -0.00147 58 2PX -0.03867 0.18671 -0.10381 -0.34604 0.00111 59 2PY 0.05259 -0.05934 0.20801 0.14163 -0.00110 60 2PZ 0.00029 0.00055 -0.00132 -0.00170 -0.17016 61 3S -0.22464 -0.39286 0.21886 0.59406 -0.00099 62 3PX 0.15708 0.02476 -0.25038 -0.45278 0.00121 63 3PY 0.11549 -0.02578 0.10948 0.19780 -0.00062 64 3PZ -0.00021 -0.00010 -0.00120 -0.00207 -0.07617 65 4XX -0.01816 0.14611 -0.35400 -0.44299 0.00054 66 4YY 0.07271 0.01032 0.02841 -0.05229 -0.00138 67 4ZZ 0.11715 -0.09552 0.13318 0.17101 0.00137 68 4XY 0.09079 -0.20819 0.13593 0.47186 -0.00044 69 4XZ -0.00158 0.00165 -0.00161 -0.00363 0.08096 70 4YZ 0.00046 -0.00103 0.00095 0.00192 -0.14983 71 9 H 1S 0.04826 0.17420 -0.08038 -0.27492 0.00073 72 2S 0.19397 0.12475 -0.12855 -0.42169 0.00102 73 3PX 0.08770 0.26812 -0.16168 -0.45956 0.00106 74 3PY 0.17020 0.24364 -0.08995 -0.41319 0.00133 75 3PZ -0.00143 -0.00084 0.00032 0.00168 0.05127 76 10 H 1S 0.00413 0.15413 -0.15442 -0.22836 0.07838 77 2S 0.07158 0.10204 -0.20944 -0.34608 0.10009 78 3PX -0.04191 0.02514 -0.01514 -0.02844 -0.03707 79 3PY -0.10047 -0.19079 0.19037 0.32356 -0.10055 80 3PZ -0.09382 -0.23477 0.33527 0.41888 -0.13256 81 11 H 1S 0.00414 0.15404 -0.15442 -0.22868 -0.07757 82 2S 0.07269 0.10173 -0.20959 -0.34654 -0.09893 83 3PX -0.04301 0.02446 -0.01398 -0.02691 0.03760 84 3PY -0.10043 -0.18797 0.18666 0.31924 0.09777 85 3PZ 0.09577 0.23683 -0.33742 -0.42309 -0.13206 86 12 C 1S -0.01037 0.05330 -0.04563 0.04882 -0.08009 87 2S 0.13155 -0.36163 0.37121 -0.37993 0.61949 88 2PX 0.02518 0.04371 0.14223 0.08944 0.01084 89 2PY 0.02674 0.08656 -0.04546 0.03740 -0.25588 90 2PZ -0.01912 -0.12223 0.18026 -0.21943 0.23139 91 3S 0.02566 -0.42046 0.28607 -0.34975 0.53634 92 3PX 0.12532 -0.04339 0.01280 0.02635 0.02341 93 3PY -0.09348 0.03831 -0.07604 0.13296 -0.26137 94 3PZ -0.02132 -0.04213 0.14346 -0.21627 0.33789 95 4XX -0.12221 -0.02965 0.09845 -0.04770 0.19744 96 4YY 0.08880 -0.00870 -0.12205 0.09760 -0.04670 97 4ZZ -0.02896 0.14469 -0.12853 0.11610 -0.41762 98 4XY -0.03824 -0.04818 -0.10035 -0.10325 0.03894 99 4XZ 0.24837 0.01655 0.02214 0.08133 -0.02786 100 4YZ -0.00607 -0.15751 0.25935 -0.31000 0.38921 101 13 H 1S -0.01294 0.11076 -0.17390 0.06068 -0.22586 102 2S -0.09783 0.14779 -0.18974 0.14083 -0.36528 103 3PX 0.12133 -0.24612 0.30216 -0.11781 0.47670 104 3PY 0.06696 0.10288 -0.23191 0.11831 -0.24915 105 3PZ -0.17205 0.00553 -0.01507 -0.04174 0.00775 106 14 H 1S 0.00594 0.15146 -0.15633 0.18877 -0.19262 107 2S 0.02390 0.11870 -0.17431 0.24915 -0.27132 108 3PX -0.17791 0.03163 -0.04493 -0.00689 -0.02642 109 3PY -0.02439 -0.16448 0.22141 -0.27746 0.22724 110 3PZ 0.03731 -0.26305 0.26002 -0.31709 0.35903 111 15 H 1S 0.01584 0.16025 -0.06223 0.15340 -0.24856 112 2S -0.01656 0.11982 -0.07444 0.21807 -0.35187 113 3PX -0.07583 0.28171 -0.07158 0.23199 -0.44032 114 3PY 0.06921 0.19753 -0.11487 0.24632 -0.34450 115 3PZ 0.16779 0.01260 0.03635 0.03734 -0.00171 116 16 N 1S 0.01382 0.04169 -0.00964 0.00485 -0.00001 117 2S 0.13883 -0.15575 0.05695 0.00890 -0.00014 118 2PX 0.01962 -0.00955 -0.07257 -0.08558 -0.00003 119 2PY -0.00239 -0.01466 -0.06889 0.09666 0.00041 120 2PZ 0.00016 -0.00014 0.00018 -0.00051 0.11249 121 3S -0.66739 -0.13258 0.07052 -0.11476 0.00064 122 3PX -0.55543 -0.06630 -0.29121 -0.27041 0.00000 123 3PY -0.23041 -0.11134 -0.18507 0.22111 0.00213 124 3PZ -0.00020 0.00113 0.00093 -0.00042 0.43302 125 4XX 0.21820 -0.01001 -0.13002 0.28009 -0.00081 126 4YY -0.12174 0.04126 -0.06193 -0.01407 -0.00343 127 4ZZ -0.10481 0.16379 0.17937 -0.24859 0.00423 128 4XY -0.40990 -0.05909 -0.28470 -0.19850 0.00113 129 4XZ 0.00496 -0.00019 0.00100 0.00229 0.04563 130 4YZ 0.00296 0.00037 0.00094 -0.00245 -0.33754 131 17 C 1S -0.00807 -0.04922 -0.06384 0.00172 0.00010 132 2S 0.13682 0.64113 0.56495 -0.06735 0.00049 133 2PX -0.06503 0.44424 0.37880 -0.09956 0.00101 134 2PY 0.10202 -0.20618 -0.15226 0.03629 -0.00053 135 2PZ 0.00134 -0.00094 -0.00099 0.00020 -0.01051 136 3S -0.92560 1.11623 1.44801 -0.24277 0.00027 137 3PX 0.81824 -0.47984 -0.55017 -0.12664 0.00074 138 3PY -0.07828 0.28211 0.29219 0.17151 -0.00094 139 3PZ 0.00380 -0.00265 -0.00306 -0.00015 0.07519 140 4XX 0.39930 0.34660 0.37996 -0.06088 0.00001 141 4YY -0.41252 -0.34027 -0.35983 -0.02463 0.00047 142 4ZZ -0.08864 -0.44441 -0.49282 0.06925 0.00005 143 4XY 0.37074 -0.39241 -0.40776 0.16251 -0.00065 144 4XZ 0.00709 -0.00110 -0.00033 -0.00043 -0.03622 145 4YZ -0.00487 0.00099 0.00036 0.00008 0.00134 146 18 N 1S -0.00399 0.00868 0.01458 0.00448 -0.00023 147 2S -0.01695 -0.23952 -0.29008 0.01678 0.00117 148 2PX -0.05045 0.35734 0.35998 -0.10607 0.00047 149 2PY -0.07442 -0.21550 -0.20280 0.03742 -0.00036 150 2PZ -0.00142 -0.00107 -0.00130 0.00032 -0.00222 151 3S -0.13961 -0.29721 -0.32528 0.29753 -0.00120 152 3PX -0.19015 0.28304 0.25566 -0.14199 0.00128 153 3PY -0.20069 -0.15853 -0.17919 0.03016 0.00021 154 3PZ -0.00361 0.00090 0.00093 0.00070 0.00027 155 4XX 0.39149 -0.30957 -0.23361 0.13843 -0.00194 156 4YY -0.37112 0.01927 0.02577 -0.03108 -0.00044 157 4ZZ -0.03102 0.21599 0.21248 -0.01410 -0.00034 158 4XY 0.20930 0.38346 0.35525 -0.03864 0.00021 159 4XZ 0.00551 0.00089 0.00126 -0.00093 -0.01675 160 4YZ -0.00399 -0.00083 -0.00099 0.00028 -0.00152 146 147 148 149 150 V V V V V Eigenvalues -- 3.15009 3.19418 3.20229 3.21969 3.22346 1 1 C 1S -0.00098 -0.00035 0.00631 -0.02271 0.01547 2 2S -0.01638 -0.02371 -0.00866 -0.04072 0.01896 3 2PX 0.17541 -0.15495 0.39805 0.12851 -0.11314 4 2PY 0.02529 0.39724 0.18739 -0.16235 -0.35302 5 2PZ 0.02692 -0.26170 -0.17596 0.29511 0.11961 6 3S 0.06094 0.02762 -0.11736 0.39740 -0.28062 7 3PX 0.16177 -0.17859 0.48472 0.16544 -0.01815 8 3PY 0.06275 0.47821 0.17273 -0.01799 -0.30957 9 3PZ 0.07445 -0.29810 -0.20032 0.32610 -0.02136 10 4XX 0.01518 -0.49814 -0.06098 0.16341 0.42348 11 4YY -0.06069 0.04258 -0.05720 -0.10705 0.07679 12 4ZZ 0.01171 0.44226 0.20108 -0.25475 -0.34320 13 4XY -0.18558 0.07983 -0.54601 -0.11109 0.23882 14 4XZ 0.05260 0.03265 0.05675 -0.04085 -0.04200 15 4YZ 0.03374 -0.32587 -0.21131 0.39606 0.15179 16 2 H 1S -0.11284 0.32315 -0.24233 -0.19788 -0.07324 17 2S -0.12593 0.32486 -0.27745 -0.18334 -0.08187 18 3PX 0.10621 -0.42325 0.31198 0.19262 0.12601 19 3PY -0.11559 0.21890 -0.20361 -0.12849 -0.07916 20 3PZ -0.03206 0.01302 0.00079 0.01020 0.00932 21 3 H 1S 0.13406 0.14610 0.42284 -0.01748 -0.30654 22 2S 0.14610 0.14978 0.40975 0.03832 -0.18084 23 3PX 0.16857 0.18121 0.44288 0.02304 -0.35357 24 3PY 0.13973 0.12539 0.38077 0.01754 -0.31936 25 3PZ 0.01427 0.00899 -0.01352 0.00423 -0.01989 26 4 H 1S -0.00055 -0.43937 -0.22453 0.32016 0.30170 27 2S 0.05791 -0.43068 -0.18297 0.22435 0.17022 28 3PX 0.03195 -0.03525 -0.04589 0.02037 0.00642 29 3PY -0.01646 0.35453 0.18329 -0.27142 -0.21099 30 3PZ 0.03185 -0.50332 -0.27697 0.43676 0.31521 31 5 C 1S -0.00446 -0.00005 -0.00004 0.00002 -0.03137 32 2S 0.52605 0.00025 0.00053 0.00113 -0.15416 33 2PX -0.27111 -0.00031 -0.00067 -0.00119 -0.01355 34 2PY 0.46405 0.00136 0.00206 0.00421 -0.23719 35 2PZ -0.00324 0.22884 0.32515 0.56042 0.00261 36 3S -1.74717 0.00102 -0.00014 -0.00377 1.13459 37 3PX -1.13986 0.00028 -0.00209 -0.00317 0.10303 38 3PY 1.08023 0.00170 0.00417 0.00552 -0.46170 39 3PZ -0.01156 0.26556 0.64775 0.63374 0.00558 40 4XX -0.79139 0.00022 0.00011 -0.00046 0.24000 41 4YY 0.08701 0.00328 0.00492 0.00891 -0.09692 42 4ZZ 0.55197 -0.00397 -0.00562 -0.00874 -0.35130 43 4XY 0.14946 -0.00130 -0.00144 -0.00268 0.11892 44 4XZ -0.00517 -0.08208 -0.13460 -0.19821 0.00030 45 4YZ 0.00389 0.31268 0.46316 0.81067 0.00011 46 6 H 1S -0.27706 0.19673 0.31499 0.51111 0.11005 47 2S -0.37270 0.16977 0.36682 0.39154 0.09112 48 3PX -0.02584 0.02125 0.03737 0.03240 -0.00101 49 3PY 0.26481 -0.16612 -0.25533 -0.41681 -0.13965 50 3PZ -0.49977 0.21633 0.32085 0.54516 0.21554 51 7 H 1S -0.27645 -0.19668 -0.31500 -0.51171 0.10748 52 2S -0.37032 -0.16985 -0.36708 -0.39242 0.08869 53 3PX -0.02644 -0.02207 -0.03853 -0.03437 -0.00060 54 3PY 0.27048 0.16863 0.25946 0.42452 -0.14031 55 3PZ 0.49677 0.21414 0.31757 0.54107 -0.21156 56 8 C 1S 0.01172 0.00001 0.00004 0.00007 -0.00754 57 2S 0.12899 -0.00021 0.00012 0.00041 -0.04293 58 2PX -0.22458 -0.00076 0.00076 -0.00005 -0.27273 59 2PY -0.31911 0.00242 -0.00206 0.00362 -0.54832 60 2PZ 0.00079 0.47070 -0.43824 0.36093 0.00355 61 3S -0.45995 0.00016 -0.00073 -0.00175 0.21458 62 3PX -0.49916 -0.00067 0.00048 -0.00072 -0.09823 63 3PY -0.42229 0.00271 -0.00209 0.00230 -0.41349 64 3PZ 0.00089 0.52011 -0.44327 0.18252 0.00255 65 4XX 0.23217 0.00034 -0.00042 -0.00139 0.50896 66 4YY 0.10529 0.00595 -0.00557 0.00461 0.08626 67 4ZZ -0.32899 -0.00621 0.00627 -0.00283 -0.63096 68 4XY 0.32029 -0.00115 0.00103 -0.00203 0.49856 69 4XZ -0.00066 -0.03125 0.03891 -0.03324 -0.00075 70 4YZ -0.00293 0.60849 -0.57887 0.48525 -0.00262 71 9 H 1S -0.34631 -0.00011 0.00027 0.00145 -0.56801 72 2S -0.41823 -0.00005 0.00024 0.00086 -0.36600 73 3PX -0.39853 -0.00007 0.00024 0.00144 -0.60763 74 3PY -0.35882 -0.00016 0.00030 0.00128 -0.49492 75 3PZ 0.00146 -0.01754 0.01584 0.01624 0.00180 76 10 H 1S 0.20564 -0.37872 0.35528 -0.29012 0.27880 77 2S 0.20721 -0.35070 0.30872 -0.14542 0.19528 78 3PX 0.03521 -0.02824 0.03299 -0.04125 0.03009 79 3PY -0.10379 0.32127 -0.29462 0.23446 -0.25905 80 3PZ -0.20830 0.43143 -0.40874 0.33287 -0.33801 81 11 H 1S 0.20490 0.37892 -0.35561 0.28863 0.28018 82 2S 0.20602 0.35101 -0.30900 0.14434 0.19602 83 3PX 0.03447 0.02690 -0.03169 0.04004 0.02920 84 3PY -0.10069 -0.31669 0.29044 -0.22909 -0.25636 85 3PZ 0.20847 0.43544 -0.41266 0.33351 0.34268 86 12 C 1S -0.00103 0.00035 -0.00634 0.02262 0.01558 87 2S -0.01643 0.02378 0.00866 0.04054 0.01911 88 2PX 0.17601 0.15577 -0.39923 -0.13092 -0.11417 89 2PY 0.02421 -0.40060 -0.18928 0.16769 -0.35323 90 2PZ -0.02631 -0.25670 -0.17459 0.29361 -0.11434 91 3S 0.06064 -0.02763 0.11791 -0.39562 -0.28215 92 3PX 0.16317 0.17948 -0.48550 -0.16803 -0.01994 93 3PY 0.06145 -0.48217 -0.17489 0.02356 -0.30866 94 3PZ -0.07391 -0.29194 -0.19942 0.32537 0.02635 95 4XX 0.01638 0.49843 0.06017 -0.16610 0.42188 96 4YY -0.06139 -0.04927 0.05308 0.11507 0.07438 97 4ZZ 0.01142 -0.43578 -0.19622 0.24858 -0.33834 98 4XY -0.18642 -0.07867 0.54932 0.11120 0.24093 99 4XZ -0.05054 0.03646 0.05116 -0.04361 0.04138 100 4YZ -0.03266 -0.33154 -0.21287 0.39943 -0.15486 101 13 H 1S -0.11347 -0.32340 0.24376 0.20019 -0.07166 102 2S -0.12750 -0.32532 0.27830 0.18501 -0.07985 103 3PX 0.10703 0.42356 -0.31374 -0.19574 0.12418 104 3PY -0.11622 -0.21905 0.20458 0.13028 -0.07797 105 3PZ 0.03380 0.01682 -0.00248 0.00820 -0.00804 106 14 H 1S -0.00069 0.43964 0.22413 -0.32207 0.29995 107 2S 0.05785 0.43089 0.18254 -0.22550 0.16884 108 3PX 0.03199 0.03661 0.04658 -0.02162 0.00715 109 3PY -0.01679 -0.36057 -0.18619 0.27792 -0.21321 110 3PZ -0.03144 -0.49933 -0.27419 0.43544 -0.31036 111 15 H 1S 0.13402 -0.14621 -0.42405 0.01739 -0.30672 112 2S 0.14646 -0.14996 -0.41062 -0.03851 -0.18141 113 3PX 0.16846 -0.18140 -0.44411 -0.02289 -0.35402 114 3PY 0.13938 -0.12539 -0.38201 -0.01741 -0.31942 115 3PZ -0.01546 0.00993 -0.01024 0.00426 0.02268 116 16 N 1S -0.00558 -0.00001 0.00001 0.00003 -0.00034 117 2S -0.05797 -0.00008 -0.00005 -0.00019 0.02873 118 2PX 0.04593 0.00001 -0.00002 0.00005 0.00074 119 2PY -0.00525 -0.00001 0.00009 -0.00014 0.02917 120 2PZ -0.00005 0.00214 0.01782 -0.00982 -0.00012 121 3S 0.38070 0.00033 -0.00003 0.00032 -0.11649 122 3PX -0.01458 0.00027 -0.00005 -0.00078 -0.17701 123 3PY 0.36880 0.00033 -0.00140 0.00371 -0.57296 124 3PZ -0.00022 0.05670 -0.21966 0.38309 0.00326 125 4XX 0.03274 -0.00010 0.00019 0.00071 -0.18792 126 4YY 0.06239 -0.00040 0.00057 -0.00267 -0.05323 127 4ZZ -0.05126 0.00052 -0.00059 0.00236 0.21294 128 4XY 0.06266 0.00022 -0.00046 0.00044 -0.15642 129 4XZ -0.00014 -0.00233 -0.01657 0.00619 0.00016 130 4YZ -0.00128 -0.04328 0.06198 -0.26956 0.00103 131 17 C 1S -0.11250 0.00003 -0.00014 -0.00033 0.02438 132 2S 0.74671 0.00054 0.00120 0.00217 -0.14984 133 2PX 0.28043 0.00056 0.00050 0.00075 -0.01552 134 2PY -0.15599 -0.00030 -0.00022 -0.00039 0.02934 135 2PZ -0.00121 -0.01929 -0.01922 -0.02281 0.00013 136 3S 2.17958 0.00008 0.00295 0.00573 -0.46309 137 3PX -1.50150 0.00123 0.00069 -0.00141 0.56234 138 3PY 0.61763 -0.00125 -0.00077 0.00014 -0.23305 139 3PZ -0.00422 -0.02312 -0.10894 -0.11776 0.00091 140 4XX 0.36726 -0.00009 0.00020 0.00020 -0.00614 141 4YY -0.36312 -0.00007 -0.00105 -0.00145 0.03948 142 4ZZ -0.73100 0.00015 -0.00048 -0.00156 0.14013 143 4XY -0.70739 -0.00039 -0.00053 -0.00156 0.14766 144 4XZ 0.00225 -0.04996 -0.05005 -0.10688 -0.00086 145 4YZ -0.00127 -0.00839 -0.01547 0.00473 0.00040 146 18 N 1S 0.01527 -0.00027 0.00004 0.00025 -0.01566 147 2S -0.48181 0.00102 -0.00033 -0.00178 0.14656 148 2PX 0.45727 0.00038 0.00052 0.00112 -0.06364 149 2PY -0.22311 -0.00031 -0.00032 -0.00057 0.02561 150 2PZ -0.00222 -0.00016 0.00930 0.02044 0.00050 151 3S 0.24994 -0.00071 -0.00224 -0.00233 -0.22863 152 3PX 0.17142 0.00070 0.00080 0.00088 0.00854 153 3PY -0.02485 0.00024 -0.00046 -0.00032 -0.04999 154 3PZ 0.00153 0.03396 0.03749 0.05244 -0.00068 155 4XX -0.33935 -0.00147 -0.00025 -0.00012 0.03341 156 4YY 0.14881 -0.00082 -0.00002 0.00086 -0.09990 157 4ZZ 0.25805 -0.00063 0.00035 0.00145 -0.09367 158 4XY 0.29342 0.00012 0.00060 0.00078 -0.02300 159 4XZ 0.00320 -0.03066 -0.02848 -0.06131 -0.00072 160 4YZ -0.00141 0.01621 0.03183 0.05023 0.00023 151 152 153 154 155 V V V V V Eigenvalues -- 3.23276 3.29889 3.31092 3.90475 3.97329 1 1 C 1S 0.00423 0.00185 -0.00384 0.07769 -0.04674 2 2S 0.00890 0.01411 0.03381 -0.60817 0.29688 3 2PX 0.55336 0.07392 0.41991 -0.00950 -0.00294 4 2PY -0.01330 -0.39712 0.04522 -0.02879 0.00673 5 2PZ -0.00236 0.26543 0.01134 -0.02470 0.01581 6 3S -0.08090 -0.02526 0.05429 0.59155 -0.52606 7 3PX 0.48496 0.02201 0.29784 0.06315 0.03584 8 3PY -0.05061 -0.34180 0.04013 0.30384 -0.00364 9 3PZ -0.05587 0.19299 0.02169 0.24715 -0.12902 10 4XX 0.22139 0.51393 0.08416 0.40296 -0.29789 11 4YY -0.09277 0.03077 -0.11012 0.36064 -0.18586 12 4ZZ -0.06708 -0.52312 -0.02577 0.28484 -0.08939 13 4XY -0.73470 0.02098 -0.62058 0.00854 -0.01479 14 4XZ 0.01201 -0.04082 -0.03001 0.01294 -0.00933 15 4YZ 0.02026 0.37701 0.02205 -0.12032 0.11131 16 2 H 1S -0.49554 -0.24378 -0.33931 -0.14046 0.07551 17 2S -0.37457 -0.22759 -0.26031 0.07277 0.14835 18 3PX 0.63378 0.32407 0.43178 0.07846 -0.04240 19 3PY -0.34503 -0.18963 -0.22542 -0.02256 0.03628 20 3PZ 0.00065 -0.01143 0.01722 0.03108 -0.00143 21 3 H 1S 0.41424 -0.21045 0.33210 -0.09950 0.11083 22 2S 0.29272 -0.19862 0.27035 0.07437 0.09510 23 3PX 0.41656 -0.23871 0.37255 -0.05686 0.06383 24 3PY 0.37484 -0.19665 0.31521 -0.03122 0.04842 25 3PZ -0.00583 0.01681 -0.02047 0.01898 -0.01582 26 4 H 1S 0.05470 0.43541 0.01375 -0.14562 0.05728 27 2S -0.00352 0.37633 -0.00164 -0.04684 0.01988 28 3PX -0.01126 0.05477 -0.00426 -0.02432 -0.00293 29 3PY -0.02650 -0.36621 -0.01193 0.04939 -0.04726 30 3PZ 0.03554 0.50803 0.01282 -0.07331 0.01457 31 5 C 1S 0.00799 -0.00399 0.00010 0.16068 -0.03040 32 2S -0.27898 0.11096 0.00031 -0.62565 0.77397 33 2PX 0.17086 -0.06715 0.00018 -0.19446 -0.14459 34 2PY -0.09378 0.13564 -0.00182 0.14024 0.06256 35 2PZ 0.00199 -0.00062 -0.38225 -0.00057 0.00034 36 3S 1.19320 -0.18770 -0.00551 -2.39053 -4.52046 37 3PX 0.76829 -0.09190 -0.00137 -1.19374 -1.27766 38 3PY -0.35724 0.22538 -0.00184 0.44655 0.99225 39 3PZ 0.00759 -0.00103 -0.54545 -0.01611 -0.02531 40 4XX 0.34098 -0.29562 -0.00126 0.23385 -0.41536 41 4YY -0.01294 0.07984 -0.00648 0.53215 -0.25618 42 4ZZ -0.07877 0.19939 0.00822 0.72078 -0.32670 43 4XY -0.20307 0.04600 0.00220 0.00731 0.18204 44 4XZ 0.00220 -0.00161 0.09589 -0.00189 -0.00210 45 4YZ 0.00085 0.00158 -0.63572 0.00134 -0.00050 46 6 H 1S 0.04379 -0.09298 -0.36442 -0.11483 0.18057 47 2S 0.05488 -0.12600 -0.35682 0.06006 0.06529 48 3PX 0.00628 -0.02672 -0.04992 -0.01388 0.02776 49 3PY -0.05126 0.08057 0.28922 0.04548 -0.03917 50 3PZ 0.10194 -0.15838 -0.38996 -0.12105 0.05619 51 7 H 1S 0.04082 -0.09369 0.36394 -0.11160 0.18564 52 2S 0.05126 -0.12665 0.35640 0.06593 0.07403 53 3PX 0.00598 -0.02713 0.05131 -0.01487 0.02697 54 3PY -0.05025 0.08309 -0.29346 0.04604 -0.04128 55 3PZ -0.09911 0.15803 -0.38511 0.12096 -0.05501 56 8 C 1S -0.03081 -0.00670 0.00003 0.05594 -0.08023 57 2S -0.11640 0.00096 0.00032 -0.30137 0.67733 58 2PX 0.09943 0.25978 -0.00064 -0.03447 0.01553 59 2PY -0.17281 0.37298 0.00292 0.03353 0.01377 60 2PZ 0.00166 -0.00203 0.42849 -0.00022 -0.00005 61 3S 0.72049 0.06446 -0.00123 0.41629 -0.74796 62 3PX 0.34602 0.25131 -0.00114 0.00148 -0.50118 63 3PY -0.25924 0.29761 0.00233 -0.17010 0.04221 64 3PZ 0.00216 -0.00152 0.32460 -0.00031 -0.00296 65 4XX 0.15799 -0.40924 -0.00034 0.08557 -0.33167 66 4YY -0.08997 -0.06902 0.00634 0.24673 -0.37369 67 4ZZ -0.27790 0.40644 -0.00593 0.30368 -0.43759 68 4XY -0.08368 -0.48755 -0.00192 0.13441 -0.10820 69 4XZ 0.00123 0.00132 -0.10814 -0.00160 0.00012 70 4YZ -0.00072 0.00175 0.64470 0.00116 0.00025 71 9 H 1S -0.05693 0.43728 0.00044 -0.10521 0.11704 72 2S -0.04198 0.39496 0.00021 -0.11429 -0.10220 73 3PX 0.00140 0.48190 0.00039 -0.03395 0.05951 74 3PY -0.01089 0.43389 0.00030 -0.06974 0.05894 75 3PZ 0.00005 -0.00164 -0.00659 0.00049 -0.00002 76 10 H 1S 0.05672 -0.19645 -0.34541 -0.07549 0.14965 77 2S 0.08280 -0.16621 -0.29395 -0.04617 0.00146 78 3PX 0.01651 -0.00922 -0.01382 0.01356 -0.00579 79 3PY -0.11068 0.14622 0.28840 0.04628 -0.02208 80 3PZ -0.14921 0.22954 0.41427 0.06184 -0.06760 81 11 H 1S 0.05738 -0.19701 0.34505 -0.07507 0.15024 82 2S 0.08324 -0.16677 0.29342 -0.04760 -0.00070 83 3PX 0.01613 -0.00851 0.01242 0.01362 -0.00620 84 3PY -0.10958 0.14413 -0.28320 0.04539 -0.02158 85 3PZ 0.15142 -0.23191 0.41676 -0.06199 0.06830 86 12 C 1S 0.00430 0.00186 0.00381 0.07807 -0.04620 87 2S 0.00904 0.01406 -0.03371 -0.60828 0.29706 88 2PX 0.55070 0.07519 -0.42050 -0.01003 -0.00342 89 2PY -0.01274 -0.40002 -0.04538 -0.02907 0.00565 90 2PZ 0.00450 -0.26042 0.01026 0.02591 -0.01461 91 3S -0.08140 -0.02515 -0.05417 0.57969 -0.54403 92 3PX 0.48158 0.02298 -0.29882 0.06211 0.03285 93 3PY -0.04978 -0.34384 -0.03967 0.30077 -0.00281 94 3PZ 0.05794 -0.18879 0.02058 -0.24788 0.13319 95 4XX 0.21999 0.51374 -0.08401 0.40317 -0.29773 96 4YY -0.09225 0.02298 0.11056 0.36367 -0.18744 97 4ZZ -0.06586 -0.51507 0.02469 0.28369 -0.08526 98 4XY -0.73169 0.02157 0.62111 0.00926 -0.01269 99 4XZ -0.00248 0.04380 -0.03764 -0.01273 0.00871 100 4YZ -0.02116 -0.38420 0.02194 0.12009 -0.10886 101 13 H 1S -0.49323 -0.24417 0.33972 -0.13954 0.07684 102 2S -0.37146 -0.22801 0.26119 0.07654 0.15364 103 3PX 0.63082 0.32455 -0.43248 0.07688 -0.04470 104 3PY -0.34299 -0.18980 0.22603 -0.02267 0.03660 105 3PZ 0.00511 0.01454 0.01341 -0.03067 0.00081 106 14 H 1S 0.05399 0.43523 -0.01333 -0.14575 0.05724 107 2S -0.00409 0.37616 0.00236 -0.04607 0.02115 108 3PX -0.01115 0.05608 0.00441 -0.02414 -0.00230 109 3PY -0.02633 -0.37203 0.01157 0.05070 -0.04675 110 3PZ -0.03422 -0.50333 0.01205 0.07292 -0.01374 111 15 H 1S 0.41265 -0.20992 -0.33273 -0.09930 0.11116 112 2S 0.29080 -0.19808 -0.27087 0.07523 0.09628 113 3PX 0.41477 -0.23808 -0.37312 -0.05685 0.06375 114 3PY 0.37335 -0.19627 -0.31597 -0.03185 0.04805 115 3PZ 0.00255 -0.01514 -0.01782 -0.01882 0.01532 116 16 N 1S 0.00161 -0.00397 -0.00001 0.36063 -0.33453 117 2S 0.05086 -0.01430 -0.00006 -0.26621 0.16019 118 2PX -0.04530 0.00936 0.00012 0.00549 0.02075 119 2PY 0.01049 0.00062 -0.00013 -0.00429 -0.01196 120 2PZ 0.00002 0.00002 -0.01736 -0.00080 -0.00117 121 3S -0.27292 0.12960 0.00068 -3.48658 3.74356 122 3PX 0.43382 0.11253 -0.00069 -0.02049 -0.01022 123 3PY -0.28838 0.00219 0.00184 0.20351 0.34865 124 3PZ 0.00130 0.00004 0.14204 0.00558 0.00841 125 4XX -0.10847 -0.13135 0.00050 1.12794 -0.97061 126 4YY 0.00044 0.17336 0.00009 1.10968 -0.98042 127 4ZZ 0.06243 -0.04690 -0.00056 1.05286 -1.05955 128 4XY 0.19266 0.03871 -0.00103 -0.02416 0.02579 129 4XZ -0.00162 -0.00027 -0.15735 0.00060 0.00053 130 4YZ 0.00050 -0.00151 -0.01504 -0.00048 -0.00054 131 17 C 1S 0.06364 -0.03589 -0.00013 0.11530 -0.01652 132 2S -0.28360 0.21848 -0.00032 -1.08162 -0.37443 133 2PX -0.16831 0.04966 -0.00039 0.29863 0.23927 134 2PY 0.08189 -0.01728 0.00013 -0.18442 -0.16445 135 2PZ 0.00053 -0.00036 0.01002 -0.00072 -0.00107 136 3S -1.10797 0.56355 0.00213 -1.69316 -2.35603 137 3PX 1.24680 -0.12281 -0.00567 -3.45501 -5.30804 138 3PY -0.52476 -0.02767 0.00357 1.83795 2.77511 139 3PZ 0.00255 -0.00050 0.15311 0.00134 0.00220 140 4XX -0.21954 0.05524 0.00059 0.87905 0.43279 141 4YY 0.20536 -0.09499 -0.00010 0.54844 0.05957 142 4ZZ 0.37686 -0.21050 -0.00088 0.39875 0.00425 143 4XY 0.32851 -0.20551 -0.00038 -0.21040 -0.31080 144 4XZ -0.00155 0.00089 0.06133 0.00024 0.00139 145 4YZ 0.00058 -0.00056 -0.00600 -0.00053 -0.00037 146 18 N 1S 0.00207 -0.00023 0.00050 -0.34107 -0.46670 147 2S 0.24890 -0.07962 -0.00238 0.00162 -0.02880 148 2PX -0.20781 0.12259 -0.00017 0.34080 0.33957 149 2PY 0.13283 -0.04417 0.00011 -0.18747 -0.17671 150 2PZ 0.00122 -0.00055 0.00024 -0.00123 -0.00144 151 3S -0.57943 -0.17103 0.00264 5.80344 8.69574 152 3PX -0.00541 0.09812 -0.00092 -1.44549 -2.26792 153 3PY -0.09003 -0.03408 0.00017 0.74224 1.17099 154 3PZ -0.00156 -0.00033 -0.08658 0.00497 0.00772 155 4XX 0.18494 -0.10443 0.00189 -1.03690 -1.33768 156 4YY -0.04415 0.03232 0.00186 -1.01458 -1.34745 157 4ZZ -0.11319 0.03664 0.00165 -0.97080 -1.36576 158 4XY -0.14572 0.05340 0.00011 0.04224 -0.00761 159 4XZ -0.00149 0.00115 0.05547 0.00031 -0.00004 160 4YZ 0.00081 -0.00040 -0.03217 -0.00012 0.00002 156 157 158 159 160 V V V V V Eigenvalues -- 4.09747 4.30695 4.32292 4.33542 4.54463 1 1 C 1S 0.02752 0.26204 -0.36427 0.19464 0.04081 2 2S -0.02217 -1.57137 1.79255 -0.95362 -0.02227 3 2PX 0.03874 0.02714 -0.00257 -0.04127 0.01349 4 2PY 0.02150 -0.00446 0.03435 0.02619 0.04059 5 2PZ -0.01081 -0.03984 -0.01291 -0.02445 -0.00318 6 3S 0.17362 -1.43542 1.88088 -0.98602 -0.27048 7 3PX -0.19315 -0.14684 0.00918 0.25759 -0.08252 8 3PY -0.08153 -0.17001 -0.02217 -0.29515 -0.21837 9 3PZ 0.10647 -0.05342 0.32894 0.00568 0.00414 10 4XX 0.10006 1.13265 -1.55973 0.77744 0.12809 11 4YY 0.05748 1.12491 -1.48578 0.77650 0.10180 12 4ZZ 0.06335 1.16450 -1.36740 0.80785 0.11000 13 4XY -0.03493 -0.04019 -0.00211 0.07455 -0.06241 14 4XZ 0.00894 -0.00774 -0.00245 0.02668 -0.00937 15 4YZ -0.10089 -0.02588 0.05455 -0.08622 -0.04516 16 2 H 1S -0.01979 -0.12101 0.16222 -0.08003 -0.02192 17 2S 0.03514 0.26532 -0.33202 -0.06568 0.02835 18 3PX 0.05353 0.16616 -0.22258 0.09043 0.05840 19 3PY 0.00359 -0.07222 0.12599 -0.03910 0.02855 20 3PZ -0.00275 -0.01144 -0.04999 0.00287 0.01061 21 3 H 1S -0.04041 -0.12911 0.15430 -0.09228 0.00189 22 2S -0.12342 0.13542 -0.31172 0.15681 -0.07154 23 3PX -0.01181 -0.11692 0.19079 -0.14867 -0.01216 24 3PY 0.00129 -0.10082 0.16762 -0.05776 0.01660 25 3PZ 0.01530 0.00160 -0.05101 0.00028 0.00607 26 4 H 1S -0.03540 -0.12489 0.15998 -0.07521 0.02087 27 2S 0.04156 0.26385 -0.16805 0.25566 0.07047 28 3PX 0.03103 0.01238 0.01753 -0.04199 0.00565 29 3PY 0.05372 0.11391 -0.15454 0.11002 0.03443 30 3PZ -0.02115 -0.15174 0.15952 -0.10916 -0.01948 31 5 C 1S -0.26199 -0.06692 0.00006 0.05085 -0.42532 32 2S 1.39609 0.12479 -0.00019 -0.36721 1.79447 33 2PX 0.19917 0.03102 0.00015 0.00560 -0.15367 34 2PY -0.12558 0.01622 -0.00048 0.01837 0.03285 35 2PZ 0.00150 -0.00015 -0.06358 -0.00028 -0.00065 36 3S 0.10418 -0.07958 0.00372 0.37460 5.03802 37 3PX -0.70151 -0.24748 0.00081 0.71189 0.96677 38 3PY -0.04788 0.02336 0.00209 -0.33878 -0.89857 39 3PZ -0.00871 -0.00022 0.46491 0.00571 0.01116 40 4XX -0.73332 -0.17613 0.00029 0.21439 -1.77313 41 4YY -1.04997 -0.19480 -0.00058 0.27053 -1.65984 42 4ZZ -1.18110 -0.25310 0.00095 0.29439 -1.66362 43 4XY -0.21016 0.07885 -0.00014 -0.02902 0.18353 44 4XZ 0.00274 -0.00034 -0.01763 0.00021 -0.00146 45 4YZ -0.00205 -0.00049 -0.07235 0.00006 0.00056 46 6 H 1S 0.16798 0.03249 0.03509 -0.03134 0.07822 47 2S -0.19823 -0.02783 0.17429 0.10642 -0.31004 48 3PX -0.00600 0.03457 0.00894 -0.05580 0.01941 49 3PY -0.07561 -0.00941 -0.01158 0.05797 -0.11098 50 3PZ 0.17253 0.04782 -0.03333 -0.02837 0.24022 51 7 H 1S 0.17083 0.03256 -0.03525 -0.03192 0.07688 52 2S -0.19424 -0.02807 -0.17439 0.10506 -0.31197 53 3PX -0.00625 0.03470 -0.00891 -0.05570 0.02072 54 3PY -0.07865 -0.01004 0.01123 0.05852 -0.11362 55 3PZ -0.17183 -0.04777 -0.03341 0.02728 -0.23872 56 8 C 1S 0.01988 0.23699 -0.00049 -0.42969 -0.06803 57 2S -0.00625 -1.41466 0.00273 2.04539 0.30306 58 2PX 0.01997 -0.01415 0.00015 0.00935 0.03664 59 2PY 0.02049 0.04905 -0.00047 0.00200 0.01205 60 2PZ -0.00011 -0.00043 -0.06363 0.00003 0.00004 61 3S 0.13467 -1.36716 0.00314 2.29427 0.71439 62 3PX -0.04384 -0.24927 0.00025 0.33757 0.18808 63 3PY -0.17312 -0.10183 0.00217 -0.18469 -0.16079 64 3PZ 0.00016 0.00084 0.35395 0.00192 0.00158 65 4XX -0.02899 0.98401 -0.00205 -1.64665 -0.30727 66 4YY 0.05953 1.04126 -0.00320 -1.73622 -0.27162 67 4ZZ 0.10706 1.06715 -0.00096 -1.77456 -0.22729 68 4XY 0.01708 -0.03912 0.00042 -0.11254 -0.05495 69 4XZ -0.00068 0.00012 0.03892 0.00096 0.00035 70 4YZ 0.00074 -0.00005 -0.10890 -0.00051 0.00003 71 9 H 1S -0.02426 -0.11154 0.00024 0.18586 0.02676 72 2S -0.08739 0.10215 -0.00017 -0.29018 -0.07145 73 3PX 0.01234 -0.10103 0.00027 0.19492 0.04869 74 3PY -0.00964 -0.08721 -0.00007 0.23555 0.06167 75 3PZ 0.00016 0.00022 -0.05266 -0.00105 -0.00030 76 10 H 1S -0.02299 -0.10435 -0.00168 0.17019 -0.01059 77 2S 0.03278 0.23959 -0.13474 -0.29376 -0.01990 78 3PX 0.02332 0.00412 0.01014 -0.02662 0.00727 79 3PY 0.02417 0.11746 -0.00332 -0.14606 -0.00472 80 3PZ 0.01457 0.12683 -0.04836 -0.24803 -0.02984 81 11 H 1S -0.02266 -0.10429 0.00200 0.17014 -0.01073 82 2S 0.03187 0.24003 0.13388 -0.29335 -0.01947 83 3PX 0.02325 0.00447 -0.01000 -0.02739 0.00720 84 3PY 0.02386 0.11603 0.00228 -0.14324 -0.00432 85 3PZ -0.01456 -0.12828 -0.04790 0.24956 0.02984 86 12 C 1S 0.02775 0.26339 0.36332 0.19452 0.04057 87 2S -0.02189 -1.57803 -1.78680 -0.95351 -0.02218 88 2PX 0.03859 0.02705 0.00249 -0.04127 0.01345 89 2PY 0.02122 -0.00416 -0.03447 0.02662 0.04089 90 2PZ 0.01120 0.03996 -0.01264 0.02383 0.00244 91 3S 0.16559 -1.44270 -1.87566 -0.98284 -0.26484 92 3PX -0.19395 -0.14697 -0.00945 0.25803 -0.08173 93 3PY -0.08382 -0.16948 0.02640 -0.29532 -0.21740 94 3PZ -0.10413 0.05639 0.32858 -0.00219 -0.00299 95 4XX 0.10026 1.13843 1.55566 0.77740 0.12750 96 4YY 0.05972 1.13096 1.48278 0.77800 0.10224 97 4ZZ 0.06199 1.16909 1.36201 0.80554 0.10845 98 4XY -0.03468 -0.04011 0.00206 0.07377 -0.06275 99 4XZ -0.00842 0.00808 -0.00186 -0.02764 0.01018 100 4YZ 0.10134 0.02654 0.05285 0.08665 0.04481 101 13 H 1S -0.01917 -0.12156 -0.16175 -0.08015 -0.02226 102 2S 0.03684 0.26634 0.33072 -0.06686 0.02745 103 3PX 0.05275 0.16694 0.22213 0.09077 0.05872 104 3PY 0.00370 -0.07260 -0.12634 -0.03919 0.02845 105 3PZ 0.00282 0.01257 -0.04793 -0.00214 -0.01078 106 14 H 1S -0.03526 -0.12547 -0.15947 -0.07521 0.02075 107 2S 0.04221 0.26448 0.16704 0.25559 0.06971 108 3PX 0.03125 0.01193 -0.01802 -0.04237 0.00539 109 3PY 0.05428 0.11628 0.15599 0.11121 0.03444 110 3PZ 0.02067 0.15102 0.15709 0.10765 0.01910 111 15 H 1S -0.04028 -0.12970 -0.15384 -0.09234 0.00186 112 2S -0.12314 0.13658 0.31118 0.15644 -0.07166 113 3PX -0.01182 -0.11766 -0.19026 -0.14869 -0.01204 114 3PY 0.00090 -0.10145 -0.16784 -0.05768 0.01666 115 3PZ -0.01538 -0.00092 -0.04957 0.00002 -0.00625 116 16 N 1S 0.20593 -0.18758 0.00035 -0.00291 0.08671 117 2S -0.19701 0.35847 -0.00064 0.00208 -0.11916 118 2PX 0.01889 -0.00087 -0.00008 0.02018 -0.03767 119 2PY -0.00652 -0.00865 0.00018 -0.01748 -0.00023 120 2PZ -0.00053 0.00004 0.02396 0.00032 0.00028 121 3S -2.09700 2.07356 -0.00425 0.06930 -1.33495 122 3PX -0.03142 0.03648 0.00034 -0.08262 0.04148 123 3PY 0.07846 0.07681 -0.00154 0.10680 -0.20670 124 3PZ 0.00452 -0.00032 -0.17417 -0.00232 -0.00174 125 4XX 0.67260 -0.65465 0.00128 0.13857 0.36152 126 4YY 0.69053 -0.69132 0.00331 -0.03209 0.34768 127 4ZZ 0.67288 -0.76553 -0.00064 -0.13028 0.21731 128 4XY 0.10021 0.08984 -0.00056 -0.11187 0.08299 129 4XZ -0.00033 -0.00037 -0.01587 0.00101 -0.00039 130 4YZ 0.00012 -0.00001 0.20049 -0.00083 -0.00080 131 17 C 1S -0.35924 -0.02711 0.00015 -0.04165 0.28153 132 2S 1.90415 0.08720 -0.00034 0.33299 -1.42459 133 2PX -0.09845 0.01575 -0.00024 -0.02230 0.08493 134 2PY 0.08219 0.00501 0.00009 0.04776 -0.03202 135 2PZ 0.00090 -0.00009 -0.01080 0.00026 -0.00110 136 3S -1.11014 0.21930 0.00115 0.14311 -0.84277 137 3PX -2.41659 -0.31404 0.00517 0.83761 2.99223 138 3PY 1.21749 0.14582 -0.00289 -0.58928 -1.43398 139 3PZ 0.00158 -0.00084 -0.07316 0.00090 0.00444 140 4XX -1.63211 -0.05345 0.00028 -0.31253 1.65339 141 4YY -1.28639 -0.07978 -0.00006 -0.17395 1.08190 142 4ZZ -1.21534 -0.09655 0.00092 -0.16748 0.85300 143 4XY 0.26917 -0.06444 0.00050 0.09218 -0.47215 144 4XZ 0.00092 0.00054 0.02456 -0.00021 0.00172 145 4YZ -0.00077 -0.00021 -0.03962 0.00010 -0.00104 146 18 N 1S -0.15765 0.00061 0.00024 0.05733 0.08509 147 2S 0.19168 -0.03507 0.00042 0.08678 -0.25278 148 2PX -0.30549 0.00981 -0.00031 -0.09773 0.41394 149 2PY 0.15172 -0.01015 0.00011 0.04394 -0.21258 150 2PZ 0.00031 -0.00015 -0.00346 0.00038 -0.00130 151 3S 4.00409 0.18791 -0.00678 -1.23313 -3.23831 152 3PX -1.22730 -0.02670 0.00177 0.33038 0.89670 153 3PY 0.66686 0.04681 -0.00112 -0.09896 -0.50455 154 3PZ 0.00431 0.00045 0.00751 -0.00152 -0.00621 155 4XX -0.23976 -0.01440 0.00087 0.16168 0.03680 156 4YY -0.46229 0.02156 0.00050 0.17175 0.25359 157 4ZZ -0.54672 0.01400 0.00048 0.14889 0.35027 158 4XY -0.19917 0.00165 0.00014 -0.03490 0.19657 159 4XZ -0.00119 0.00020 0.01493 0.00000 0.00326 160 4YZ 0.00067 -0.00006 0.00249 0.00007 -0.00174 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05267 2 2S -0.05908 0.31529 3 2PX -0.00177 0.00189 0.44341 4 2PY 0.01127 -0.01905 0.00145 0.39171 5 2PZ 0.01480 -0.02456 0.00494 -0.06800 0.34304 6 3S -0.17873 0.28910 0.01445 -0.05221 -0.06649 7 3PX -0.00122 0.00209 0.20965 0.00145 0.00500 8 3PY 0.00119 -0.00480 -0.00178 0.16383 -0.05724 9 3PZ 0.00144 -0.00598 0.00487 -0.05601 0.11936 10 4XX -0.01418 -0.00749 0.00505 -0.01867 0.00134 11 4YY -0.01402 -0.00794 -0.00377 0.00407 -0.00067 12 4ZZ -0.01387 -0.00843 -0.00201 0.01791 0.00365 13 4XY -0.00002 0.00014 -0.01945 -0.00447 0.00068 14 4XZ -0.00003 0.00009 0.00421 0.00067 -0.00241 15 4YZ 0.00013 -0.00058 0.00065 0.00199 0.02266 16 2 H 1S -0.05907 0.11463 0.24053 -0.12885 0.01222 17 2S -0.00988 0.02843 0.16008 -0.08600 0.01049 18 3PX 0.00511 -0.00943 -0.00409 0.00645 -0.00019 19 3PY -0.00259 0.00489 0.00731 0.00239 -0.00117 20 3PZ 0.00042 -0.00057 0.00128 -0.00207 0.00549 21 3 H 1S -0.05864 0.11507 -0.21143 -0.17091 0.01720 22 2S -0.01117 0.03175 -0.15241 -0.12132 0.01446 23 3PX -0.00449 0.00822 -0.00097 -0.00701 0.00060 24 3PY -0.00352 0.00660 -0.00818 -0.00034 -0.00096 25 3PZ 0.00050 -0.00073 -0.00087 -0.00229 0.00558 26 4 H 1S -0.05841 0.11388 -0.01903 0.16769 -0.21390 27 2S -0.01063 0.03018 -0.01321 0.12390 -0.15479 28 3PX -0.00041 0.00072 0.00749 0.00059 -0.00059 29 3PY 0.00364 -0.00651 0.00056 0.00221 0.00433 30 3PZ -0.00441 0.00826 -0.00075 0.00673 -0.00539 31 5 C 1S -0.00318 0.00456 0.00732 0.00847 0.00321 32 2S 0.00556 -0.01257 -0.01646 -0.02326 -0.00670 33 2PX -0.00408 0.00862 0.00408 0.03015 0.01471 34 2PY -0.00811 0.01914 0.02438 0.02430 0.03166 35 2PZ -0.00750 0.01720 0.00479 0.02554 0.00306 36 3S 0.00822 -0.00768 -0.05417 -0.02431 -0.00913 37 3PX -0.00159 0.00365 0.01167 0.03172 0.00003 38 3PY -0.00426 0.00533 0.02417 0.00170 0.02551 39 3PZ -0.01001 0.01509 -0.00374 0.01431 0.00585 40 4XX 0.00026 -0.00120 -0.00029 -0.00332 -0.00252 41 4YY -0.00046 0.00055 0.00005 0.00246 0.00309 42 4ZZ -0.00099 0.00164 0.00129 0.00254 0.00089 43 4XY 0.00020 -0.00036 0.00038 0.00004 0.00017 44 4XZ -0.00039 0.00106 0.00046 0.00311 0.00354 45 4YZ -0.00114 0.00257 0.00237 0.00566 0.00498 46 6 H 1S 0.00340 -0.00728 -0.00275 -0.01560 -0.00168 47 2S -0.00017 -0.00177 -0.00209 -0.00057 -0.01233 48 3PX -0.00006 0.00006 0.00003 -0.00011 0.00048 49 3PY -0.00001 0.00039 0.00021 0.00055 0.00095 50 3PZ 0.00026 -0.00025 -0.00005 -0.00059 0.00085 51 7 H 1S -0.00625 0.01465 0.00765 0.02618 0.02129 52 2S -0.00542 0.01462 0.01637 0.04178 0.02489 53 3PX 0.00008 -0.00013 0.00034 0.00037 0.00011 54 3PY 0.00004 -0.00020 0.00023 0.00005 -0.00006 55 3PZ -0.00004 -0.00008 0.00001 -0.00018 -0.00033 56 8 C 1S -0.00328 0.00534 -0.00936 0.00743 0.00320 57 2S 0.00534 -0.01290 0.02164 -0.01774 -0.00721 58 2PX 0.00383 -0.00908 0.00934 -0.03149 -0.01763 59 2PY -0.00776 0.01809 -0.02608 0.01035 0.02875 60 2PZ -0.00818 0.01874 -0.01012 0.02439 0.00298 61 3S 0.01100 -0.01531 0.05718 -0.03372 -0.00282 62 3PX 0.00041 0.00014 0.00816 -0.01945 -0.00353 63 3PY -0.00614 0.00950 -0.01737 0.00094 0.02135 64 3PZ -0.00885 0.01394 0.00414 0.01832 0.00553 65 4XX 0.00045 -0.00158 0.00139 -0.00276 -0.00239 66 4YY -0.00063 0.00097 -0.00135 0.00203 0.00292 67 4ZZ -0.00108 0.00193 -0.00206 0.00258 0.00090 68 4XY -0.00002 -0.00008 0.00041 -0.00178 -0.00153 69 4XZ 0.00043 -0.00116 0.00115 -0.00388 -0.00440 70 4YZ -0.00106 0.00257 -0.00357 0.00431 0.00407 71 9 H 1S 0.00373 -0.00855 0.01342 -0.00335 -0.00978 72 2S 0.00088 -0.00383 -0.00197 -0.00918 -0.00551 73 3PX 0.00020 -0.00053 0.00044 -0.00066 -0.00054 74 3PY 0.00018 -0.00019 0.00084 0.00079 0.00015 75 3PZ 0.00013 0.00009 0.00031 0.00076 0.00022 76 10 H 1S -0.00742 0.01688 -0.01546 0.02377 0.02188 77 2S -0.00682 0.01755 -0.03147 0.03556 0.02652 78 3PX -0.00017 0.00031 0.00018 -0.00032 0.00007 79 3PY 0.00007 -0.00019 -0.00033 -0.00017 0.00001 80 3PZ -0.00004 -0.00001 0.00001 -0.00001 -0.00035 81 11 H 1S 0.00374 -0.00848 0.00628 -0.01570 -0.00129 82 2S 0.00079 -0.00368 0.00338 -0.00127 -0.01060 83 3PX 0.00006 -0.00017 0.00015 -0.00015 -0.00065 84 3PY -0.00005 0.00042 -0.00047 0.00032 0.00089 85 3PZ 0.00028 -0.00032 0.00019 -0.00069 0.00092 86 12 C 1S -0.00335 0.00536 0.00013 -0.00335 0.01160 87 2S 0.00536 -0.01252 -0.00048 0.00796 -0.02666 88 2PX 0.00016 -0.00055 -0.02262 -0.00248 0.00032 89 2PY -0.00348 0.00827 -0.00247 -0.00716 -0.00457 90 2PZ -0.01156 0.02656 -0.00051 0.00529 0.05555 91 3S 0.01115 -0.01547 0.00133 0.03486 -0.05595 92 3PX 0.00070 -0.00122 -0.02356 -0.00444 -0.00057 93 3PY -0.00615 0.01008 -0.00468 0.00748 -0.00361 94 3PZ -0.00867 0.01317 -0.00018 0.00401 0.03202 95 4XX -0.00006 -0.00047 0.00023 0.00045 -0.00144 96 4YY -0.00009 -0.00047 0.00024 -0.00283 -0.00424 97 4ZZ -0.00120 0.00247 -0.00017 0.00251 0.00867 98 4XY 0.00004 -0.00004 -0.00071 0.00031 0.00027 99 4XZ 0.00014 -0.00033 -0.00044 -0.00012 -0.00066 100 4YZ -0.00125 0.00287 -0.00018 0.00034 0.00607 101 13 H 1S 0.00357 -0.00822 -0.00755 0.00105 -0.01387 102 2S 0.00041 -0.00323 0.00321 -0.00409 -0.00732 103 3PX -0.00017 0.00043 0.00039 -0.00018 0.00059 104 3PY 0.00021 -0.00025 -0.00047 0.00020 -0.00025 105 3PZ 0.00007 0.00024 -0.00083 0.00062 0.00086 106 14 H 1S -0.00743 0.01708 -0.00100 0.00682 0.03527 107 2S -0.00685 0.01771 -0.00072 0.00046 0.05336 108 3PX 0.00001 -0.00001 -0.00031 -0.00004 0.00006 109 3PY -0.00015 0.00021 -0.00004 -0.00005 -0.00036 110 3PZ 0.00011 -0.00031 0.00004 -0.00036 0.00006 111 15 H 1S 0.00380 -0.00860 0.00792 0.00294 -0.01463 112 2S 0.00101 -0.00422 -0.00575 -0.00676 -0.00812 113 3PX 0.00014 -0.00040 0.00021 0.00020 -0.00054 114 3PY 0.00027 -0.00038 0.00040 0.00031 -0.00041 115 3PZ 0.00007 0.00021 0.00079 0.00089 0.00083 116 16 N 1S 0.00659 -0.01091 0.00163 -0.03006 -0.04253 117 2S -0.00961 0.01523 -0.00446 0.06683 0.09305 118 2PX -0.00355 0.00762 0.00348 0.01182 0.01659 119 2PY 0.03179 -0.06459 0.01299 -0.11293 -0.15974 120 2PZ 0.04558 -0.09241 0.01470 -0.16125 -0.22512 121 3S 0.00584 -0.01504 0.00478 0.08635 0.13258 122 3PX -0.00131 0.00289 0.01869 0.00689 0.01197 123 3PY 0.01201 -0.02611 0.01419 -0.05836 -0.10192 124 3PZ 0.01849 -0.03933 0.00634 -0.10398 -0.13176 125 4XX 0.00264 -0.00514 0.00212 -0.00508 -0.00398 126 4YY -0.00050 0.00057 -0.00101 -0.00991 0.00354 127 4ZZ -0.00383 0.00665 -0.00137 0.01125 -0.00530 128 4XY 0.00041 -0.00072 -0.00978 -0.00056 -0.00093 129 4XZ 0.00062 -0.00112 -0.01026 -0.00113 -0.00109 130 4YZ -0.00531 0.00961 -0.00101 -0.00068 0.00884 131 17 C 1S -0.00142 0.00267 0.00312 0.00147 0.00225 132 2S 0.00260 -0.00564 -0.01237 -0.00121 -0.00609 133 2PX -0.00398 0.00927 0.01446 0.00391 0.00858 134 2PY -0.00290 0.00602 0.01467 -0.00605 -0.00224 135 2PZ -0.00269 0.00774 0.01137 0.00021 -0.00001 136 3S 0.00109 -0.00454 0.01689 -0.01414 0.00030 137 3PX -0.00429 0.01012 0.00293 0.02043 -0.00563 138 3PY -0.00145 0.00192 0.00315 -0.01312 -0.00097 139 3PZ 0.00052 0.00088 0.00452 -0.00049 -0.00148 140 4XX 0.00002 -0.00031 -0.00070 -0.00136 -0.00094 141 4YY -0.00020 0.00037 -0.00011 0.00127 0.00091 142 4ZZ -0.00047 0.00063 0.00015 0.00072 -0.00034 143 4XY -0.00032 0.00047 0.00181 -0.00100 -0.00031 144 4XZ -0.00011 0.00011 0.00169 -0.00115 -0.00028 145 4YZ -0.00017 0.00053 0.00093 0.00094 0.00062 146 18 N 1S -0.00029 -0.00038 0.00164 -0.00044 -0.00019 147 2S 0.00057 0.00106 -0.00363 0.00258 0.00030 148 2PX -0.00213 0.00492 0.01346 -0.00871 -0.00453 149 2PY -0.00400 0.00765 0.01856 -0.00996 -0.00132 150 2PZ -0.00171 0.00542 0.01839 -0.00850 -0.00336 151 3S 0.00258 -0.00415 -0.01083 -0.01538 0.00246 152 3PX -0.00118 0.00340 0.01152 -0.00173 -0.00257 153 3PY -0.00118 0.00242 0.00991 -0.00907 -0.00030 154 3PZ -0.00114 0.00332 0.01090 -0.00654 -0.00160 155 4XX 0.00024 -0.00052 -0.00147 0.00091 0.00006 156 4YY -0.00015 0.00050 0.00162 -0.00027 0.00003 157 4ZZ 0.00008 0.00000 0.00019 0.00022 -0.00018 158 4XY 0.00015 -0.00035 -0.00063 0.00012 -0.00012 159 4XZ 0.00014 -0.00049 -0.00091 0.00027 0.00009 160 4YZ -0.00015 0.00035 0.00093 -0.00022 0.00001 6 7 8 9 10 6 3S 0.30469 7 3PX 0.00784 0.10067 8 3PY -0.01081 -0.00115 0.07535 9 3PZ -0.01169 0.00300 -0.03149 0.04673 10 4XX -0.00347 0.00230 -0.00747 0.00223 0.00136 11 4YY -0.00685 -0.00178 0.00128 -0.00053 0.00012 12 4ZZ -0.01018 -0.00092 0.00687 -0.00086 -0.00071 13 4XY 0.00010 -0.00940 -0.00178 0.00046 -0.00005 14 4XZ 0.00064 0.00166 0.00044 -0.00080 0.00000 15 4YZ -0.00488 0.00055 -0.00159 0.00703 -0.00025 16 2 H 1S 0.12461 0.11416 -0.05328 0.01737 0.00653 17 2S 0.03427 0.07505 -0.03353 0.01247 0.00577 18 3PX -0.00949 -0.00199 0.00271 -0.00063 -0.00013 19 3PY 0.00453 0.00346 0.00117 -0.00050 -0.00014 20 3PZ -0.00116 0.00060 -0.00125 0.00203 0.00010 21 3 H 1S 0.11590 -0.10022 -0.06949 0.01899 0.00309 22 2S 0.03323 -0.07240 -0.04957 0.01357 0.00338 23 3PX 0.00821 -0.00045 -0.00287 0.00080 0.00013 24 3PY 0.00593 -0.00385 0.00001 -0.00036 -0.00023 25 3PZ -0.00134 -0.00035 -0.00140 0.00204 0.00008 26 4 H 1S 0.11609 -0.00987 0.08689 -0.08548 -0.00997 27 2S 0.03207 -0.00724 0.06282 -0.06302 -0.00629 28 3PX 0.00091 0.00356 0.00026 -0.00019 0.00005 29 3PY -0.00688 0.00027 0.00046 0.00126 0.00002 30 3PZ 0.00753 -0.00034 0.00317 -0.00237 -0.00051 31 5 C 1S 0.01168 0.00811 0.00770 0.00015 -0.00092 32 2S -0.01718 -0.01318 -0.01292 0.00100 0.00161 33 2PX 0.00983 0.00664 0.01761 0.00085 -0.00066 34 2PY 0.03144 0.01671 0.01407 0.02020 -0.00178 35 2PZ 0.04339 -0.00357 0.02113 0.00472 -0.00122 36 3S -0.01027 -0.02886 -0.00603 0.00082 0.00134 37 3PX 0.00126 0.00739 0.01324 -0.00615 -0.00133 38 3PY 0.00631 0.01269 -0.00091 0.01220 -0.00037 39 3PZ 0.02528 -0.00480 0.01071 0.00370 -0.00086 40 4XX -0.00068 0.00036 -0.00240 -0.00124 0.00022 41 4YY -0.00133 -0.00040 0.00105 0.00046 -0.00020 42 4ZZ 0.00236 0.00085 0.00169 0.00074 -0.00015 43 4XY -0.00124 0.00000 -0.00136 -0.00065 -0.00015 44 4XZ -0.00028 0.00031 0.00009 0.00091 -0.00020 45 4YZ 0.00272 0.00110 0.00278 0.00181 -0.00029 46 6 H 1S -0.01781 0.00031 -0.01113 0.00189 0.00063 47 2S -0.00838 -0.00014 -0.00257 -0.00427 -0.00019 48 3PX 0.00018 0.00011 0.00005 0.00015 0.00002 49 3PY 0.00093 0.00011 0.00044 0.00039 -0.00004 50 3PZ -0.00039 -0.00006 -0.00038 0.00052 0.00002 51 7 H 1S 0.02723 0.00025 0.01759 0.01353 -0.00141 52 2S 0.02246 0.00647 0.02374 0.01143 -0.00217 53 3PX -0.00023 0.00022 0.00005 -0.00008 0.00000 54 3PY -0.00060 0.00033 -0.00004 -0.00013 -0.00001 55 3PZ -0.00016 0.00011 -0.00005 -0.00033 0.00002 56 8 C 1S 0.01039 -0.00973 0.00616 -0.00007 -0.00132 57 2S -0.01430 0.01539 -0.00925 0.00088 0.00244 58 2PX -0.00484 0.00975 -0.02099 -0.00189 0.00195 59 2PY 0.03694 -0.01804 0.00097 0.02065 -0.00340 60 2PZ 0.05269 0.00232 0.01783 0.00498 -0.00223 61 3S -0.00896 0.02897 -0.01280 0.00628 0.00373 62 3PX 0.00534 0.00491 -0.00931 0.00298 0.00104 63 3PY 0.01408 -0.00940 -0.00305 0.01120 -0.00160 64 3PZ 0.02691 0.00574 0.00989 0.00324 -0.00141 65 4XX -0.00273 0.00086 -0.00178 -0.00137 0.00025 66 4YY -0.00008 -0.00061 0.00099 0.00055 -0.00017 67 4ZZ 0.00307 -0.00144 0.00133 0.00071 -0.00030 68 4XY 0.00121 -0.00036 0.00001 -0.00001 0.00013 69 4XZ 0.00021 0.00051 -0.00101 -0.00130 0.00024 70 4YZ 0.00327 -0.00138 0.00175 0.00148 -0.00034 71 9 H 1S -0.01745 0.00758 0.00275 -0.00767 0.00174 72 2S -0.01002 -0.00087 -0.00135 -0.00482 0.00114 73 3PX -0.00098 0.00041 -0.00022 -0.00031 0.00011 74 3PY -0.00023 0.00041 0.00036 0.00003 -0.00001 75 3PZ 0.00062 0.00028 0.00042 0.00012 -0.00005 76 10 H 1S 0.03764 -0.00399 0.01163 0.01378 -0.00245 77 2S 0.03079 -0.01341 0.01650 0.01210 -0.00321 78 3PX 0.00075 0.00017 -0.00017 0.00022 0.00001 79 3PY -0.00067 -0.00040 -0.00019 -0.00007 -0.00001 80 3PZ -0.00031 -0.00009 0.00009 -0.00035 0.00002 81 11 H 1S -0.01877 -0.00099 -0.01073 0.00216 0.00085 82 2S -0.01097 -0.00176 -0.00232 -0.00345 -0.00014 83 3PX -0.00022 0.00010 -0.00022 -0.00015 0.00001 84 3PY 0.00111 -0.00021 0.00023 0.00042 -0.00007 85 3PZ -0.00034 0.00010 -0.00049 0.00055 0.00003 86 12 C 1S 0.01115 0.00068 -0.00605 0.00875 -0.00006 87 2S -0.01548 -0.00118 0.00992 -0.01330 -0.00047 88 2PX 0.00116 -0.02356 -0.00469 0.00007 0.00022 89 2PY 0.03550 -0.00441 0.00747 -0.00374 0.00047 90 2PZ 0.05554 0.00047 0.00387 0.03202 0.00143 91 3S -0.01038 -0.00022 0.02136 -0.02076 -0.00109 92 3PX -0.00029 -0.01650 -0.00387 -0.00039 0.00016 93 3PY 0.02159 -0.00386 0.00836 -0.00139 -0.00017 94 3PZ 0.02050 0.00035 0.00143 0.01325 0.00015 95 4XX -0.00109 0.00016 -0.00018 -0.00014 0.00006 96 4YY 0.00091 0.00014 -0.00095 -0.00118 0.00021 97 4ZZ 0.00084 -0.00006 0.00046 0.00215 -0.00032 98 4XY -0.00057 -0.00012 0.00009 0.00007 -0.00007 99 4XZ -0.00062 0.00022 0.00004 -0.00033 0.00002 100 4YZ 0.00473 0.00001 0.00027 0.00338 0.00006 101 13 H 1S -0.01568 -0.00929 -0.00166 -0.00507 0.00023 102 2S -0.00947 -0.00214 -0.00328 -0.00163 0.00068 103 3PX 0.00086 0.00025 -0.00004 0.00029 0.00002 104 3PY -0.00019 -0.00049 0.00021 -0.00016 0.00000 105 3PZ 0.00076 -0.00032 0.00026 0.00041 -0.00002 106 14 H 1S 0.03814 -0.00099 0.00893 0.01645 0.00028 107 2S 0.03204 -0.00039 0.00224 0.02287 0.00014 108 3PX 0.00006 -0.00038 -0.00004 0.00003 0.00001 109 3PY 0.00027 -0.00005 -0.00004 -0.00017 -0.00002 110 3PZ -0.00099 0.00006 -0.00054 0.00005 0.00001 111 15 H 1S -0.02064 0.01010 0.00129 -0.00539 -0.00025 112 2S -0.01280 0.00133 -0.00398 -0.00238 0.00018 113 3PX -0.00095 0.00016 0.00005 -0.00025 -0.00002 114 3PY -0.00050 0.00041 0.00033 -0.00025 -0.00001 115 3PZ 0.00074 0.00035 0.00041 0.00042 -0.00001 116 16 N 1S 0.02197 -0.00051 -0.00017 -0.00141 0.00303 117 2S -0.05449 0.00081 0.00094 0.00306 -0.00637 118 2PX 0.00482 -0.01443 0.00008 0.00228 -0.00279 119 2PY -0.02365 0.00521 -0.04717 -0.03922 0.01010 120 2PZ -0.03897 0.00259 -0.04040 -0.07157 0.01050 121 3S -0.09904 0.00681 -0.00233 0.00726 -0.00756 122 3PX 0.00130 -0.00076 -0.00052 0.00197 -0.00141 123 3PY 0.00099 0.00661 -0.02486 -0.02640 0.00526 124 3PZ -0.00517 0.00051 -0.02567 -0.04046 0.00629 125 4XX -0.00408 0.00097 -0.00161 -0.00084 0.00060 126 4YY 0.00157 -0.00052 -0.00447 0.00271 0.00038 127 4ZZ 0.00800 -0.00072 0.00601 -0.00226 -0.00069 128 4XY -0.00124 -0.00492 -0.00012 -0.00052 -0.00009 129 4XZ -0.00145 -0.00545 -0.00039 -0.00045 -0.00001 130 4YZ 0.01003 -0.00036 -0.00056 0.00366 -0.00020 131 17 C 1S 0.00285 0.00303 0.00160 0.00094 -0.00072 132 2S -0.00485 -0.00633 -0.00122 -0.00319 0.00111 133 2PX 0.02445 0.00996 -0.00805 0.00544 -0.00170 134 2PY 0.02633 0.01517 -0.01844 -0.00597 -0.00062 135 2PZ 0.00603 0.00441 -0.01947 -0.00319 -0.00056 136 3S -0.00156 0.00945 -0.00714 0.00048 0.00193 137 3PX 0.01517 0.00390 0.00539 -0.00614 -0.00180 138 3PY 0.01495 0.00531 -0.01518 -0.00063 0.00000 139 3PZ -0.00222 0.00195 -0.01210 -0.00279 -0.00026 140 4XX -0.00045 -0.00052 -0.00126 -0.00067 0.00002 141 4YY -0.00047 -0.00019 0.00130 0.00052 -0.00005 142 4ZZ 0.00088 0.00025 0.00034 -0.00015 -0.00008 143 4XY 0.00140 0.00118 -0.00101 -0.00027 0.00000 144 4XZ -0.00073 0.00099 -0.00165 -0.00032 0.00004 145 4YZ 0.00099 0.00039 0.00110 0.00038 -0.00003 146 18 N 1S 0.00516 0.00355 -0.00139 -0.00007 0.00016 147 2S -0.01002 -0.00718 0.00376 -0.00017 -0.00049 148 2PX 0.00650 0.00832 -0.00997 -0.00686 -0.00048 149 2PY 0.03495 0.01653 -0.02361 -0.00259 -0.00075 150 2PZ -0.00047 0.00899 -0.02655 -0.00508 -0.00012 151 3S -0.01995 -0.01292 -0.00313 0.00256 0.00029 152 3PX 0.00418 0.00648 -0.00411 -0.00420 -0.00035 153 3PY 0.01682 0.00866 -0.01444 -0.00104 -0.00018 154 3PZ 0.00008 0.00545 -0.01509 -0.00255 0.00003 155 4XX -0.00097 -0.00088 0.00126 0.00040 0.00007 156 4YY 0.00214 0.00139 -0.00127 -0.00029 -0.00006 157 4ZZ 0.00012 0.00026 0.00006 -0.00023 -0.00001 158 4XY -0.00203 -0.00075 0.00111 -0.00001 0.00005 159 4XZ -0.00021 -0.00040 0.00164 0.00029 0.00003 160 4YZ 0.00024 0.00044 -0.00083 -0.00011 -0.00001 11 12 13 14 15 11 4YY 0.00059 12 4ZZ 0.00029 0.00164 13 4XY 0.00014 -0.00010 0.00114 14 4XZ -0.00002 -0.00003 0.00000 0.00024 15 4YZ 0.00013 0.00046 -0.00005 -0.00016 0.00178 16 2 H 1S -0.00564 -0.00972 -0.00961 0.00170 -0.00058 17 2S -0.00273 -0.00575 -0.00699 0.00068 -0.00036 18 3PX 0.00029 0.00051 0.00011 -0.00003 0.00004 19 3PY -0.00016 -0.00004 -0.00035 0.00007 -0.00002 20 3PZ -0.00003 0.00000 -0.00004 -0.00003 0.00034 21 3 H 1S -0.00205 -0.00948 0.01165 -0.00188 -0.00117 22 2S -0.00010 -0.00595 0.00879 -0.00108 -0.00067 23 3PX -0.00023 -0.00048 0.00012 -0.00002 -0.00004 24 3PY -0.00008 -0.00012 0.00037 -0.00007 -0.00004 25 3PZ 0.00000 0.00000 0.00007 -0.00005 0.00034 26 4 H 1S -0.00098 0.00254 -0.00107 0.00142 -0.01179 27 2S 0.00007 0.00367 -0.00083 0.00107 -0.00895 28 3PX -0.00007 -0.00003 -0.00034 0.00007 -0.00002 29 3PY 0.00015 0.00031 -0.00005 -0.00002 0.00030 30 3PZ -0.00011 0.00007 -0.00004 0.00003 -0.00022 31 5 C 1S -0.00090 0.00042 -0.00111 -0.00042 0.00018 32 2S 0.00156 -0.00167 0.00274 0.00100 -0.00023 33 2PX -0.00325 0.00250 -0.00395 -0.00331 -0.00076 34 2PY -0.00352 0.00358 -0.00518 -0.00352 -0.00122 35 2PZ -0.00148 0.00107 -0.00281 -0.00032 0.00001 36 3S 0.00034 -0.00184 0.00400 0.00005 -0.00194 37 3PX -0.00080 0.00188 -0.00195 -0.00086 0.00043 38 3PY -0.00130 0.00163 -0.00245 -0.00112 0.00068 39 3PZ -0.00066 0.00037 -0.00121 -0.00026 0.00045 40 4XX 0.00026 -0.00034 -0.00005 -0.00008 0.00006 41 4YY -0.00006 0.00031 0.00017 0.00018 0.00028 42 4ZZ -0.00023 0.00022 -0.00028 -0.00016 -0.00013 43 4XY 0.00030 0.00004 0.00030 0.00029 0.00034 44 4XZ 0.00011 0.00005 -0.00006 -0.00003 0.00033 45 4YZ 0.00001 0.00011 -0.00025 -0.00003 0.00046 46 6 H 1S -0.00016 0.00036 0.00096 -0.00041 -0.00133 47 2S -0.00062 0.00111 0.00019 -0.00031 -0.00173 48 3PX -0.00004 0.00001 -0.00004 -0.00005 0.00001 49 3PY -0.00007 0.00005 -0.00010 -0.00004 0.00004 50 3PZ 0.00000 0.00002 0.00002 -0.00002 0.00001 51 7 H 1S -0.00132 0.00170 -0.00217 -0.00082 0.00049 52 2S -0.00112 0.00227 -0.00233 -0.00060 0.00137 53 3PX -0.00003 0.00003 -0.00008 -0.00005 -0.00001 54 3PY -0.00002 0.00003 -0.00001 -0.00002 -0.00002 55 3PZ 0.00002 -0.00005 0.00002 0.00002 0.00002 56 8 C 1S -0.00043 0.00045 0.00106 0.00034 0.00019 57 2S 0.00055 -0.00161 -0.00255 -0.00092 -0.00031 58 2PX 0.00239 -0.00280 -0.00501 -0.00432 0.00057 59 2PY -0.00129 0.00276 0.00434 0.00311 -0.00072 60 2PZ -0.00050 0.00120 0.00290 0.00043 0.00007 61 3S -0.00067 -0.00270 -0.00292 0.00057 -0.00155 62 3PX 0.00022 -0.00143 -0.00167 -0.00120 -0.00048 63 3PY -0.00054 0.00157 0.00165 0.00067 0.00048 64 3PZ -0.00015 0.00058 0.00094 0.00024 0.00054 65 4XX 0.00031 -0.00032 -0.00019 -0.00015 0.00017 66 4YY -0.00016 0.00029 0.00003 -0.00006 0.00014 67 4ZZ -0.00015 0.00024 0.00031 0.00021 -0.00012 68 4XY -0.00008 -0.00022 0.00040 0.00039 -0.00030 69 4XZ -0.00012 -0.00007 0.00001 0.00004 -0.00041 70 4YZ 0.00007 0.00011 0.00022 -0.00003 0.00036 71 9 H 1S -0.00012 -0.00108 0.00014 0.00077 -0.00031 72 2S 0.00009 -0.00104 0.00127 0.00085 -0.00014 73 3PX 0.00003 -0.00008 -0.00007 -0.00005 0.00000 74 3PY -0.00003 0.00005 0.00000 0.00006 0.00000 75 3PZ 0.00000 0.00004 0.00003 0.00001 0.00002 76 10 H 1S -0.00057 0.00174 0.00247 0.00097 0.00061 77 2S -0.00033 0.00231 0.00268 0.00059 0.00141 78 3PX 0.00001 -0.00003 -0.00006 -0.00006 0.00001 79 3PY -0.00001 0.00002 0.00000 0.00001 -0.00002 80 3PZ 0.00001 -0.00004 -0.00003 -0.00003 0.00002 81 11 H 1S -0.00052 0.00024 -0.00078 0.00076 -0.00124 82 2S -0.00072 0.00107 -0.00026 0.00075 -0.00158 83 3PX 0.00003 -0.00002 -0.00008 -0.00006 -0.00003 84 3PY -0.00002 0.00005 0.00010 0.00002 0.00004 85 3PZ -0.00001 0.00001 0.00000 0.00002 0.00002 86 12 C 1S -0.00007 -0.00123 0.00003 -0.00014 0.00123 87 2S -0.00053 0.00253 -0.00003 0.00032 -0.00283 88 2PX 0.00023 -0.00015 -0.00070 0.00045 0.00015 89 2PY -0.00279 0.00241 0.00031 0.00011 -0.00019 90 2PZ 0.00439 -0.00883 -0.00030 -0.00063 0.00590 91 3S 0.00081 0.00094 -0.00055 0.00062 -0.00473 92 3PX 0.00014 -0.00006 -0.00012 -0.00022 -0.00003 93 3PY -0.00094 0.00043 0.00009 -0.00004 -0.00021 94 3PZ 0.00126 -0.00223 -0.00008 -0.00032 0.00333 95 4XX 0.00021 -0.00032 -0.00007 -0.00002 -0.00007 96 4YY 0.00010 -0.00029 0.00005 0.00004 -0.00022 97 4ZZ -0.00028 0.00062 0.00000 -0.00006 0.00065 98 4XY 0.00005 0.00000 0.00027 0.00014 0.00001 99 4XZ -0.00004 0.00006 -0.00015 -0.00019 -0.00006 100 4YZ 0.00022 -0.00064 -0.00001 -0.00006 0.00042 101 13 H 1S 0.00089 -0.00042 -0.00104 -0.00001 -0.00123 102 2S 0.00061 -0.00106 -0.00137 -0.00040 -0.00055 103 3PX -0.00004 -0.00003 0.00000 -0.00001 0.00006 104 3PY -0.00002 0.00005 -0.00002 0.00000 -0.00003 105 3PZ 0.00008 -0.00009 0.00004 -0.00001 0.00010 106 14 H 1S 0.00083 -0.00231 -0.00001 -0.00029 0.00310 107 2S 0.00046 -0.00182 0.00007 -0.00041 0.00418 108 3PX 0.00000 -0.00001 -0.00003 0.00000 0.00001 109 3PY -0.00008 0.00008 0.00001 0.00001 -0.00004 110 3PZ 0.00002 -0.00003 0.00000 0.00000 0.00001 111 15 H 1S 0.00107 -0.00045 0.00075 0.00023 -0.00141 112 2S 0.00107 -0.00120 0.00139 0.00028 -0.00062 113 3PX 0.00003 0.00002 -0.00001 0.00000 -0.00006 114 3PY -0.00001 0.00006 0.00002 0.00000 -0.00005 115 3PZ 0.00006 -0.00009 -0.00006 0.00000 0.00010 116 16 N 1S -0.00052 -0.00416 0.00047 0.00062 -0.00589 117 2S 0.00171 0.00993 -0.00105 -0.00143 0.01325 118 2PX 0.00064 0.00163 0.00987 0.00947 0.00151 119 2PY 0.00900 -0.01617 0.00069 0.00130 -0.00745 120 2PZ -0.00443 -0.00136 0.00150 0.00196 -0.02059 121 3S 0.00282 0.01368 -0.00184 -0.00179 0.01788 122 3PX 0.00023 0.00098 0.00496 0.00575 0.00108 123 3PY 0.00517 -0.00948 -0.00006 0.00085 -0.00466 124 3PZ -0.00311 -0.00151 0.00114 0.00114 -0.01214 125 4XX 0.00020 -0.00058 -0.00009 0.00000 -0.00029 126 4YY -0.00010 -0.00041 0.00021 0.00002 -0.00008 127 4ZZ -0.00023 0.00040 -0.00004 0.00005 -0.00038 128 4XY 0.00018 -0.00003 0.00079 0.00017 -0.00002 129 4XZ 0.00006 0.00003 0.00031 -0.00010 -0.00011 130 4YZ -0.00012 -0.00032 0.00005 -0.00008 0.00069 131 17 C 1S -0.00012 0.00011 -0.00014 0.00023 0.00023 132 2S 0.00006 -0.00043 0.00030 -0.00056 -0.00039 133 2PX 0.00050 0.00131 0.00026 0.00106 0.00076 134 2PY 0.00016 -0.00012 -0.00113 -0.00045 0.00033 135 2PZ 0.00014 0.00002 -0.00103 -0.00012 -0.00018 136 3S -0.00044 -0.00121 -0.00186 -0.00095 -0.00013 137 3PX -0.00013 0.00103 0.00005 0.00045 0.00011 138 3PY 0.00058 -0.00050 0.00012 0.00008 0.00017 139 3PZ 0.00026 0.00005 -0.00033 -0.00005 -0.00019 140 4XX 0.00015 -0.00011 0.00020 0.00012 0.00005 141 4YY -0.00011 0.00011 -0.00012 -0.00010 -0.00002 142 4ZZ -0.00001 0.00002 -0.00003 0.00000 -0.00001 143 4XY 0.00004 -0.00009 0.00001 0.00012 0.00004 144 4XZ 0.00003 -0.00006 0.00000 0.00002 -0.00002 145 4YZ -0.00004 0.00002 -0.00008 0.00000 0.00006 146 18 N 1S -0.00023 -0.00029 -0.00021 -0.00003 -0.00003 147 2S 0.00041 0.00067 0.00045 0.00008 0.00008 148 2PX 0.00028 -0.00056 -0.00070 -0.00005 0.00024 149 2PY 0.00088 -0.00020 0.00036 0.00119 0.00073 150 2PZ 0.00028 -0.00034 -0.00078 0.00002 -0.00046 151 3S 0.00089 -0.00008 0.00095 -0.00012 -0.00001 152 3PX 0.00008 -0.00017 -0.00059 0.00005 0.00020 153 3PY 0.00057 -0.00032 0.00034 0.00073 0.00043 154 3PZ 0.00012 -0.00028 -0.00039 0.00002 -0.00025 155 4XX -0.00005 0.00002 0.00005 -0.00001 -0.00005 156 4YY 0.00001 0.00000 -0.00006 0.00003 0.00005 157 4ZZ -0.00002 -0.00002 -0.00004 -0.00002 0.00000 158 4XY -0.00004 -0.00003 -0.00003 -0.00006 -0.00004 159 4XZ -0.00002 0.00001 0.00006 0.00001 0.00002 160 4YZ 0.00000 -0.00001 -0.00005 0.00000 -0.00001 16 17 18 19 20 16 2 H 1S 0.21227 17 2S 0.12710 0.08875 18 3PX -0.00748 -0.00347 0.00042 19 3PY 0.00497 0.00270 -0.00017 0.00022 20 3PZ 0.00115 0.00098 -0.00002 0.00000 0.00010 21 3 H 1S -0.02167 -0.03184 -0.00403 -0.00280 0.00004 22 2S -0.03441 -0.02733 -0.00136 -0.00281 0.00010 23 3PX 0.00454 0.00183 -0.00034 0.00007 0.00002 24 3PY -0.00204 -0.00238 -0.00013 -0.00003 -0.00004 25 3PZ -0.00006 0.00005 0.00000 -0.00005 0.00009 26 4 H 1S -0.02241 -0.03337 -0.00073 0.00288 -0.00389 27 2S -0.03545 -0.02917 0.00104 0.00127 -0.00278 28 3PX 0.00414 0.00266 -0.00008 0.00014 0.00001 29 3PY -0.00271 -0.00087 0.00022 -0.00009 0.00007 30 3PZ 0.00037 -0.00109 -0.00014 0.00017 -0.00011 31 5 C 1S 0.00369 0.00092 -0.00031 0.00002 0.00004 32 2S -0.00747 -0.00269 0.00029 -0.00049 -0.00012 33 2PX 0.00175 0.00295 0.00058 0.00072 0.00037 34 2PY 0.01598 0.01188 -0.00052 0.00081 0.00034 35 2PZ 0.00384 0.00631 -0.00008 0.00047 0.00008 36 3S -0.02634 -0.01324 0.00041 -0.00109 -0.00037 37 3PX -0.00129 -0.00196 0.00027 0.00044 -0.00011 38 3PY 0.01576 0.01113 -0.00037 0.00048 0.00046 39 3PZ 0.00080 0.00235 -0.00014 0.00027 0.00009 40 4XX 0.00075 -0.00001 -0.00004 -0.00007 -0.00005 41 4YY -0.00095 -0.00060 0.00004 0.00004 0.00006 42 4ZZ 0.00069 0.00061 -0.00002 0.00007 0.00001 43 4XY -0.00079 -0.00171 -0.00006 -0.00006 -0.00005 44 4XZ -0.00041 -0.00101 0.00000 0.00001 0.00005 45 4YZ 0.00069 0.00073 0.00001 0.00013 0.00008 46 6 H 1S -0.00076 -0.00141 -0.00004 -0.00022 -0.00009 47 2S -0.00266 -0.00335 0.00001 -0.00006 -0.00025 48 3PX 0.00016 0.00016 0.00000 0.00001 0.00001 49 3PY 0.00017 0.00017 0.00000 0.00001 0.00002 50 3PZ 0.00003 0.00007 0.00000 -0.00001 0.00001 51 7 H 1S 0.00336 0.00656 0.00001 0.00061 0.00030 52 2S 0.00275 0.00499 0.00019 0.00089 0.00037 53 3PX 0.00011 0.00006 0.00001 0.00000 0.00000 54 3PY 0.00003 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00003 -0.00005 0.00000 0.00000 0.00000 56 8 C 1S -0.00770 -0.00580 -0.00006 -0.00007 -0.00015 57 2S 0.01765 0.01648 -0.00005 0.00019 0.00029 58 2PX 0.02428 0.02978 -0.00040 0.00002 0.00002 59 2PY -0.02267 -0.03325 -0.00002 -0.00015 0.00030 60 2PZ -0.01266 -0.02568 -0.00001 0.00030 0.00013 61 3S 0.03864 0.02960 -0.00040 0.00062 0.00065 62 3PX 0.01425 0.01355 -0.00035 0.00011 0.00015 63 3PY -0.01058 -0.01444 -0.00010 -0.00017 0.00023 64 3PZ -0.00145 -0.01018 -0.00015 0.00040 0.00011 65 4XX 0.00176 0.00226 -0.00003 -0.00003 -0.00003 66 4YY -0.00114 -0.00083 0.00002 0.00001 0.00003 67 4ZZ -0.00204 -0.00255 0.00001 0.00001 -0.00001 68 4XY -0.00009 -0.00091 -0.00002 -0.00002 -0.00002 69 4XZ 0.00133 0.00098 -0.00004 -0.00002 -0.00006 70 4YZ -0.00257 -0.00268 0.00003 0.00000 0.00006 71 9 H 1S 0.00541 0.00577 0.00007 0.00002 -0.00008 72 2S -0.00086 -0.00065 -0.00006 -0.00025 -0.00013 73 3PX 0.00049 0.00065 0.00000 0.00000 0.00000 74 3PY 0.00002 -0.00016 0.00001 0.00001 0.00001 75 3PZ -0.00015 -0.00037 0.00001 0.00001 0.00001 76 10 H 1S -0.01585 -0.02534 0.00013 0.00019 0.00042 77 2S -0.02694 -0.02942 0.00042 0.00000 0.00032 78 3PX 0.00045 0.00035 -0.00001 0.00001 0.00001 79 3PY -0.00018 0.00010 0.00000 -0.00001 -0.00001 80 3PZ 0.00013 0.00038 0.00000 0.00000 -0.00001 81 11 H 1S 0.00530 0.00710 -0.00002 -0.00009 0.00001 82 2S -0.00032 0.00082 0.00006 0.00002 -0.00028 83 3PX 0.00025 0.00038 0.00000 0.00000 -0.00001 84 3PY -0.00043 -0.00067 0.00000 0.00000 0.00001 85 3PZ 0.00016 0.00004 0.00000 0.00000 0.00002 86 12 C 1S 0.00357 0.00041 -0.00017 0.00020 -0.00007 87 2S -0.00822 -0.00323 0.00043 -0.00025 -0.00023 88 2PX -0.00759 0.00318 0.00039 -0.00046 0.00083 89 2PY 0.00121 -0.00401 -0.00018 0.00020 -0.00062 90 2PZ 0.01383 0.00736 -0.00059 0.00026 0.00086 91 3S -0.01568 -0.00946 0.00086 -0.00020 -0.00076 92 3PX -0.00931 -0.00214 0.00025 -0.00049 0.00033 93 3PY -0.00161 -0.00326 -0.00004 0.00021 -0.00026 94 3PZ 0.00506 0.00166 -0.00029 0.00016 0.00041 95 4XX 0.00023 0.00068 0.00002 0.00000 0.00002 96 4YY 0.00091 0.00062 -0.00004 -0.00002 -0.00008 97 4ZZ -0.00045 -0.00107 -0.00003 0.00005 0.00009 98 4XY -0.00104 -0.00136 0.00000 -0.00002 -0.00004 99 4XZ 0.00003 0.00042 0.00001 0.00000 -0.00001 100 4YZ 0.00121 0.00052 -0.00006 0.00003 0.00010 101 13 H 1S -0.00332 0.00621 0.00039 -0.00032 0.00053 102 2S 0.00621 0.01240 0.00010 0.00003 0.00051 103 3PX 0.00039 0.00010 -0.00001 0.00002 -0.00001 104 3PY -0.00033 0.00003 0.00002 -0.00001 0.00001 105 3PZ -0.00053 -0.00051 0.00001 -0.00001 0.00000 106 14 H 1S 0.00478 -0.00003 -0.00029 0.00021 0.00037 107 2S 0.00657 0.00101 -0.00040 0.00021 0.00068 108 3PX -0.00005 0.00016 0.00001 -0.00001 0.00001 109 3PY -0.00002 -0.00012 0.00000 0.00001 -0.00001 110 3PZ 0.00005 0.00014 0.00000 -0.00001 0.00001 111 15 H 1S -0.00147 -0.00253 0.00004 -0.00007 -0.00034 112 2S -0.00392 -0.00428 -0.00006 -0.00027 -0.00024 113 3PX -0.00008 0.00006 0.00001 -0.00001 0.00000 114 3PY -0.00012 -0.00018 0.00001 0.00000 -0.00002 115 3PZ 0.00032 0.00021 0.00000 0.00002 0.00001 116 16 N 1S 0.00702 0.00611 0.00005 -0.00034 -0.00049 117 2S -0.01908 -0.01484 0.00022 0.00045 0.00088 118 2PX -0.02272 -0.04086 -0.00016 -0.00025 -0.00014 119 2PY 0.02952 0.03564 -0.00030 -0.00161 -0.00199 120 2PZ 0.02209 0.02756 0.00006 -0.00190 -0.00317 121 3S -0.03220 -0.02294 0.00111 0.00003 0.00123 122 3PX -0.00466 -0.01785 -0.00018 0.00011 0.00006 123 3PY 0.02213 0.02005 -0.00053 -0.00068 -0.00138 124 3PZ 0.01993 0.01925 -0.00048 -0.00091 -0.00185 125 4XX 0.00153 0.00256 0.00007 -0.00006 0.00000 126 4YY 0.00251 0.00136 -0.00016 -0.00009 0.00008 127 4ZZ -0.00221 -0.00300 -0.00001 0.00016 -0.00014 128 4XY -0.00604 -0.00454 0.00009 -0.00019 -0.00007 129 4XZ -0.00531 -0.00271 0.00011 -0.00019 -0.00002 130 4YZ 0.00309 0.00050 -0.00027 0.00012 0.00013 131 17 C 1S 0.00056 0.00109 -0.00031 0.00000 -0.00001 132 2S -0.00530 -0.00531 0.00073 0.00005 0.00009 133 2PX 0.00295 -0.01684 -0.00098 -0.00034 -0.00054 134 2PY 0.00557 -0.02316 -0.00121 -0.00080 -0.00102 135 2PZ 0.00532 -0.01488 -0.00082 -0.00054 -0.00011 136 3S 0.01719 0.01108 0.00022 0.00042 0.00044 137 3PX -0.00557 -0.01443 -0.00043 -0.00016 -0.00061 138 3PY 0.00256 -0.01369 -0.00073 -0.00059 -0.00054 139 3PZ 0.00069 -0.00993 -0.00036 -0.00040 -0.00009 140 4XX -0.00057 -0.00094 -0.00004 -0.00006 -0.00005 141 4YY 0.00004 0.00130 0.00003 0.00005 0.00004 142 4ZZ 0.00000 -0.00021 -0.00003 0.00000 -0.00002 143 4XY 0.00109 -0.00062 -0.00008 -0.00002 -0.00003 144 4XZ 0.00104 -0.00033 -0.00006 -0.00001 -0.00001 145 4YZ 0.00056 0.00090 0.00001 0.00005 0.00001 146 18 N 1S 0.00150 -0.00513 0.00009 -0.00008 0.00001 147 2S -0.00380 0.00983 -0.00016 0.00015 -0.00003 148 2PX 0.00667 -0.00025 -0.00118 -0.00044 -0.00064 149 2PY 0.00667 -0.03268 -0.00133 -0.00087 -0.00106 150 2PZ 0.00992 -0.01458 -0.00101 -0.00058 -0.00017 151 3S -0.00389 0.01795 -0.00032 -0.00008 0.00006 152 3PX 0.00527 0.00052 -0.00063 -0.00013 -0.00033 153 3PY 0.00408 -0.01688 -0.00071 -0.00051 -0.00054 154 3PZ 0.00658 -0.00713 -0.00059 -0.00030 -0.00008 155 4XX -0.00065 0.00037 0.00013 0.00005 0.00007 156 4YY 0.00063 -0.00183 -0.00009 -0.00005 -0.00006 157 4ZZ 0.00004 -0.00017 0.00000 -0.00001 -0.00001 158 4XY -0.00005 0.00216 0.00005 0.00005 0.00005 159 4XZ -0.00046 0.00111 0.00006 0.00004 0.00001 160 4YZ 0.00055 -0.00035 -0.00004 -0.00001 0.00000 21 22 23 24 25 21 3 H 1S 0.21361 22 2S 0.13664 0.09661 23 3PX 0.00625 0.00315 0.00033 24 3PY 0.00636 0.00352 0.00019 0.00030 25 3PZ 0.00113 0.00097 0.00002 0.00000 0.00010 26 4 H 1S -0.02182 -0.03457 0.00010 0.00300 -0.00399 27 2S -0.03603 -0.03136 -0.00131 0.00104 -0.00284 28 3PX -0.00357 -0.00269 -0.00001 -0.00012 -0.00003 29 3PY -0.00347 -0.00148 -0.00020 -0.00015 0.00007 30 3PZ 0.00042 -0.00108 0.00010 0.00020 -0.00012 31 5 C 1S -0.00752 -0.00666 0.00009 -0.00010 -0.00015 32 2S 0.01793 0.01839 0.00001 0.00021 0.00033 33 2PX -0.02171 -0.02678 -0.00032 -0.00009 -0.00005 34 2PY -0.02825 -0.03897 -0.00012 -0.00023 0.00026 35 2PZ -0.01202 -0.01998 0.00000 0.00036 0.00014 36 3S 0.03631 0.03148 0.00008 0.00111 0.00056 37 3PX -0.02052 -0.01817 -0.00044 -0.00015 -0.00024 38 3PY -0.01520 -0.01798 0.00006 -0.00044 0.00025 39 3PZ -0.00124 -0.00737 0.00017 0.00044 0.00012 40 4XX 0.00126 0.00127 0.00004 -0.00003 -0.00004 41 4YY -0.00051 0.00000 -0.00003 0.00002 0.00003 42 4ZZ -0.00178 -0.00230 -0.00001 0.00000 -0.00001 43 4XY 0.00056 0.00126 0.00000 0.00000 0.00001 44 4XZ -0.00107 -0.00110 -0.00003 0.00001 0.00005 45 4YZ -0.00258 -0.00227 -0.00003 0.00001 0.00007 46 6 H 1S 0.00488 0.00443 -0.00003 -0.00013 -0.00001 47 2S -0.00113 -0.00258 -0.00010 -0.00003 -0.00033 48 3PX -0.00007 -0.00015 0.00000 0.00000 0.00001 49 3PY -0.00041 -0.00063 0.00000 0.00000 0.00001 50 3PZ 0.00015 0.00006 0.00000 0.00000 0.00002 51 7 H 1S -0.01397 -0.01956 -0.00016 0.00022 0.00042 52 2S -0.02352 -0.02408 -0.00038 0.00000 0.00028 53 3PX -0.00052 -0.00053 -0.00001 -0.00001 0.00000 54 3PY -0.00024 -0.00007 0.00000 -0.00001 -0.00001 55 3PZ 0.00015 0.00031 0.00001 0.00000 -0.00001 56 8 C 1S 0.00386 0.00122 0.00030 0.00009 0.00005 57 2S -0.00867 -0.00434 -0.00028 -0.00051 -0.00011 58 2PX -0.00281 -0.01028 0.00094 -0.00091 -0.00058 59 2PY 0.01590 0.00146 0.00074 0.00040 0.00006 60 2PZ 0.00434 0.00201 0.00003 0.00042 0.00007 61 3S -0.01875 -0.01109 -0.00022 -0.00121 -0.00007 62 3PX 0.00115 -0.00340 0.00055 -0.00037 -0.00016 63 3PY 0.01066 0.00221 0.00049 0.00028 0.00017 64 3PZ -0.00288 -0.00300 0.00001 0.00014 0.00007 65 4XX 0.00008 0.00077 0.00002 -0.00005 -0.00002 66 4YY -0.00007 -0.00028 -0.00001 0.00005 0.00005 67 4ZZ 0.00070 -0.00013 0.00002 0.00006 -0.00001 68 4XY 0.00134 0.00177 -0.00002 0.00003 0.00001 69 4XZ 0.00053 0.00052 0.00003 -0.00004 -0.00006 70 4YZ 0.00103 0.00038 0.00000 0.00011 0.00006 71 9 H 1S -0.00400 0.00694 -0.00074 0.00009 0.00021 72 2S 0.00741 0.01305 -0.00030 0.00031 0.00026 73 3PX -0.00009 0.00024 -0.00002 0.00000 0.00000 74 3PY -0.00070 -0.00039 -0.00003 -0.00001 0.00000 75 3PZ -0.00037 -0.00023 -0.00001 -0.00001 0.00000 76 10 H 1S 0.00520 -0.00069 0.00008 0.00046 0.00020 77 2S 0.00768 0.00107 -0.00003 0.00078 0.00028 78 3PX 0.00003 -0.00024 0.00002 -0.00001 -0.00001 79 3PY 0.00010 0.00001 0.00001 0.00000 0.00000 80 3PZ -0.00002 0.00007 0.00000 0.00000 0.00000 81 11 H 1S -0.00126 -0.00308 0.00010 -0.00029 -0.00017 82 2S -0.00385 -0.00476 -0.00001 -0.00015 -0.00031 83 3PX -0.00022 -0.00034 0.00001 -0.00002 -0.00002 84 3PY 0.00030 0.00012 0.00001 0.00001 0.00001 85 3PZ 0.00006 -0.00001 0.00000 -0.00001 0.00001 86 12 C 1S 0.00380 0.00101 0.00014 0.00027 -0.00007 87 2S -0.00861 -0.00423 -0.00040 -0.00038 -0.00021 88 2PX 0.00788 -0.00577 0.00021 0.00039 -0.00079 89 2PY 0.00311 -0.00667 0.00021 0.00030 -0.00088 90 2PZ 0.01461 0.00818 0.00053 0.00042 0.00084 91 3S -0.02065 -0.01281 -0.00095 -0.00051 -0.00073 92 3PX 0.01008 0.00133 0.00016 0.00040 -0.00035 93 3PY 0.00135 -0.00396 0.00005 0.00033 -0.00041 94 3PZ 0.00541 0.00243 0.00025 0.00025 0.00042 95 4XX -0.00025 0.00018 -0.00002 -0.00001 0.00001 96 4YY 0.00110 0.00108 0.00004 -0.00001 -0.00006 97 4ZZ -0.00048 -0.00122 0.00002 0.00006 0.00008 98 4XY 0.00075 0.00138 -0.00001 0.00002 0.00006 99 4XZ -0.00024 -0.00030 0.00000 0.00000 0.00000 100 4YZ 0.00139 0.00059 0.00006 0.00005 0.00010 101 13 H 1S -0.00147 -0.00392 -0.00008 -0.00012 -0.00032 102 2S -0.00253 -0.00429 0.00006 -0.00018 -0.00021 103 3PX 0.00004 -0.00006 0.00001 0.00001 0.00000 104 3PY -0.00007 -0.00027 -0.00001 0.00000 -0.00002 105 3PZ 0.00034 0.00024 0.00000 0.00002 0.00001 106 14 H 1S 0.00551 -0.00047 0.00026 0.00027 0.00033 107 2S 0.00775 0.00105 0.00040 0.00029 0.00064 108 3PX 0.00008 -0.00016 0.00000 0.00000 -0.00001 109 3PY 0.00000 -0.00015 0.00001 0.00001 -0.00002 110 3PZ 0.00004 0.00018 0.00000 0.00000 0.00001 111 15 H 1S -0.00402 0.00801 -0.00029 -0.00037 0.00060 112 2S 0.00801 0.01420 -0.00001 0.00004 0.00051 113 3PX -0.00029 -0.00001 -0.00001 -0.00002 0.00001 114 3PY -0.00038 0.00004 -0.00002 -0.00002 0.00001 115 3PZ -0.00060 -0.00051 -0.00001 -0.00001 0.00000 116 16 N 1S 0.00813 0.00612 0.00003 -0.00036 -0.00054 117 2S -0.02075 -0.01447 -0.00034 0.00045 0.00099 118 2PX 0.01600 0.02587 -0.00016 0.00045 0.00039 119 2PY 0.03041 0.04409 0.00040 -0.00148 -0.00187 120 2PZ 0.02098 0.02708 0.00020 -0.00199 -0.00322 121 3S -0.04435 -0.02670 -0.00132 -0.00040 0.00141 122 3PX 0.00073 0.00880 -0.00016 -0.00009 0.00018 123 3PY 0.01524 0.02106 0.00041 -0.00077 -0.00133 124 3PZ 0.02252 0.02096 0.00067 -0.00080 -0.00189 125 4XX -0.00037 0.00115 -0.00007 -0.00013 -0.00002 126 4YY 0.00482 0.00322 0.00019 0.00001 0.00010 127 4ZZ -0.00198 -0.00306 -0.00002 0.00016 -0.00014 128 4XY 0.00548 0.00505 0.00000 0.00019 0.00005 129 4XZ 0.00468 0.00305 0.00002 0.00017 -0.00001 130 4YZ 0.00426 0.00133 0.00026 0.00022 0.00013 131 17 C 1S -0.00087 0.00000 0.00014 0.00010 0.00001 132 2S 0.00405 0.00278 -0.00019 0.00003 -0.00004 133 2PX -0.00463 -0.00753 0.00001 -0.00014 0.00001 134 2PY -0.00421 -0.00935 0.00021 -0.00018 -0.00010 135 2PZ -0.00511 -0.01399 -0.00003 -0.00014 0.00004 136 3S -0.00589 -0.00612 0.00012 -0.00053 -0.00008 137 3PX -0.00592 -0.00606 -0.00013 0.00026 -0.00016 138 3PY 0.00462 0.00053 0.00024 -0.00009 0.00000 139 3PZ -0.00261 -0.00656 -0.00009 -0.00012 0.00000 140 4XX 0.00121 0.00126 0.00002 0.00001 0.00000 141 4YY -0.00066 -0.00070 -0.00001 0.00001 0.00001 142 4ZZ -0.00018 -0.00024 0.00001 0.00002 -0.00001 143 4XY -0.00003 0.00007 0.00003 -0.00002 -0.00001 144 4XZ -0.00021 -0.00025 0.00001 -0.00004 -0.00001 145 4YZ -0.00066 -0.00044 0.00000 0.00000 0.00001 146 18 N 1S -0.00061 -0.00044 -0.00002 0.00003 0.00000 147 2S 0.00077 0.00062 0.00003 -0.00004 -0.00001 148 2PX -0.00156 -0.00266 0.00039 -0.00014 -0.00009 149 2PY -0.00017 -0.00462 0.00017 -0.00021 -0.00008 150 2PZ -0.00485 -0.01242 0.00001 -0.00034 -0.00003 151 3S 0.00984 0.00834 0.00028 -0.00010 0.00014 152 3PX -0.00384 -0.00372 0.00016 -0.00013 -0.00008 153 3PY 0.00126 -0.00082 0.00012 -0.00014 -0.00001 154 3PZ -0.00202 -0.00612 0.00005 -0.00019 -0.00001 155 4XX 0.00019 0.00041 -0.00004 0.00002 0.00000 156 4YY -0.00048 -0.00069 0.00001 -0.00002 -0.00001 157 4ZZ -0.00021 -0.00014 0.00000 0.00000 0.00000 158 4XY 0.00006 0.00035 0.00000 0.00001 0.00000 159 4XZ 0.00028 0.00090 0.00000 0.00001 0.00000 160 4YZ -0.00029 -0.00056 0.00000 -0.00001 0.00000 26 27 28 29 30 26 4 H 1S 0.21392 27 2S 0.13894 0.10019 28 3PX 0.00047 0.00024 0.00013 29 3PY -0.00377 -0.00164 -0.00001 0.00020 30 3PZ 0.00815 0.00456 0.00002 -0.00018 0.00039 31 5 C 1S 0.00317 0.00050 -0.00008 -0.00019 0.00018 32 2S -0.00970 -0.00444 -0.00012 0.00014 -0.00059 33 2PX 0.00947 0.00537 0.00019 0.00025 0.00062 34 2PY 0.00556 0.00869 0.00070 0.00075 0.00063 35 2PZ 0.01215 -0.00139 -0.00029 -0.00082 0.00042 36 3S -0.00418 -0.00273 -0.00074 -0.00001 -0.00044 37 3PX 0.01259 0.00706 0.00024 0.00012 0.00062 38 3PY -0.00863 -0.00289 0.00049 0.00044 -0.00009 39 3PZ 0.00652 -0.00160 -0.00025 -0.00046 0.00039 40 4XX -0.00091 -0.00091 -0.00001 -0.00006 -0.00006 41 4YY -0.00034 -0.00018 -0.00001 0.00003 0.00003 42 4ZZ 0.00141 0.00110 0.00004 0.00002 0.00008 43 4XY -0.00056 -0.00045 -0.00001 0.00000 -0.00001 44 4XZ -0.00062 -0.00065 0.00001 0.00007 0.00005 45 4YZ -0.00022 -0.00141 0.00003 0.00001 0.00008 46 6 H 1S -0.00314 0.00696 0.00029 0.00064 -0.00014 47 2S 0.00971 0.01405 0.00018 0.00033 0.00032 48 3PX -0.00025 -0.00025 0.00000 0.00000 -0.00001 49 3PY -0.00016 -0.00031 -0.00001 0.00000 0.00000 50 3PZ -0.00064 -0.00024 0.00001 0.00003 -0.00002 51 7 H 1S 0.00431 -0.00081 0.00011 0.00004 0.00040 52 2S 0.00697 0.00034 0.00026 0.00020 0.00064 53 3PX 0.00006 0.00011 0.00001 0.00001 0.00000 54 3PY 0.00006 0.00025 0.00001 0.00001 0.00000 55 3PZ -0.00003 -0.00015 -0.00001 -0.00001 0.00000 56 8 C 1S 0.00378 0.00069 0.00013 -0.00016 0.00020 57 2S -0.00908 -0.00396 0.00010 0.00015 -0.00055 58 2PX -0.01026 -0.00591 0.00033 -0.00030 -0.00062 59 2PY 0.00360 0.00852 -0.00076 0.00063 0.00058 60 2PZ 0.01305 -0.00235 0.00047 -0.00079 0.00042 61 3S -0.01802 -0.00973 0.00061 0.00023 -0.00102 62 3PX -0.00598 -0.00358 0.00016 -0.00013 -0.00030 63 3PY -0.00335 0.00049 -0.00042 0.00030 0.00016 64 3PZ 0.00750 -0.00097 0.00039 -0.00034 0.00041 65 4XX -0.00111 -0.00106 0.00004 -0.00006 -0.00008 66 4YY -0.00011 -0.00010 -0.00001 0.00003 0.00003 67 4ZZ 0.00172 0.00133 -0.00004 0.00002 0.00010 68 4XY 0.00023 0.00003 -0.00001 -0.00002 -0.00002 69 4XZ 0.00079 0.00103 0.00002 -0.00006 -0.00005 70 4YZ 0.00010 -0.00109 -0.00003 -0.00001 0.00008 71 9 H 1S -0.00144 -0.00343 0.00017 -0.00015 -0.00026 72 2S -0.00308 -0.00439 -0.00005 -0.00022 -0.00024 73 3PX -0.00029 -0.00027 0.00000 -0.00001 -0.00002 74 3PY 0.00017 0.00019 0.00001 0.00002 0.00001 75 3PZ 0.00015 -0.00006 0.00002 0.00000 0.00000 76 10 H 1S 0.00526 -0.00060 -0.00014 0.00003 0.00048 77 2S 0.00725 0.00019 -0.00039 0.00013 0.00070 78 3PX -0.00010 -0.00016 0.00001 -0.00001 0.00000 79 3PY -0.00003 0.00023 -0.00001 0.00001 0.00000 80 3PZ 0.00006 -0.00011 0.00001 -0.00001 0.00000 81 11 H 1S -0.00397 0.00744 -0.00043 0.00063 -0.00014 82 2S 0.00786 0.01373 -0.00025 0.00037 0.00026 83 3PX 0.00021 0.00031 0.00000 0.00000 0.00000 84 3PY -0.00017 -0.00032 0.00001 0.00000 0.00000 85 3PZ -0.00074 -0.00028 -0.00002 0.00003 -0.00002 86 12 C 1S -0.00743 -0.00685 0.00001 -0.00015 -0.00011 87 2S 0.01708 0.01771 -0.00001 0.00021 0.00031 88 2PX -0.00090 -0.00057 -0.00030 -0.00004 -0.00004 89 2PY 0.00641 -0.00016 -0.00004 -0.00005 0.00036 90 2PZ -0.03535 -0.05336 -0.00006 0.00036 0.00005 91 3S 0.03815 0.03205 0.00005 0.00028 0.00099 92 3PX -0.00095 -0.00033 -0.00038 -0.00005 -0.00006 93 3PY 0.00875 0.00199 -0.00005 -0.00003 0.00054 94 3PZ -0.01656 -0.02289 -0.00003 0.00017 0.00004 95 4XX 0.00028 0.00014 0.00001 -0.00002 -0.00001 96 4YY 0.00077 0.00037 0.00000 -0.00008 -0.00002 97 4ZZ -0.00225 -0.00174 -0.00001 0.00008 0.00003 98 4XY 0.00001 0.00009 -0.00003 0.00001 0.00000 99 4XZ 0.00030 0.00041 0.00000 -0.00001 0.00000 100 4YZ -0.00314 -0.00421 -0.00001 0.00004 0.00001 101 13 H 1S 0.00478 0.00657 -0.00005 -0.00002 -0.00005 102 2S -0.00002 0.00102 0.00017 -0.00012 -0.00013 103 3PX -0.00029 -0.00039 0.00001 0.00000 0.00000 104 3PY 0.00021 0.00021 -0.00001 0.00001 0.00001 105 3PZ -0.00037 -0.00068 -0.00001 0.00001 0.00001 106 14 H 1S -0.01585 -0.02649 -0.00006 0.00042 0.00028 107 2S -0.02649 -0.03185 -0.00008 0.00046 -0.00007 108 3PX -0.00006 -0.00008 0.00000 0.00000 0.00000 109 3PY 0.00041 0.00047 0.00000 -0.00001 0.00001 110 3PZ -0.00028 0.00007 0.00000 -0.00001 -0.00002 111 15 H 1S 0.00551 0.00775 0.00008 0.00000 -0.00004 112 2S -0.00047 0.00105 -0.00016 -0.00016 -0.00018 113 3PX 0.00026 0.00040 0.00000 0.00001 0.00000 114 3PY 0.00026 0.00029 0.00000 0.00001 0.00000 115 3PZ -0.00033 -0.00064 0.00001 0.00002 0.00001 116 16 N 1S 0.00763 0.00512 0.00000 -0.00039 -0.00054 117 2S -0.01915 -0.01193 -0.00003 0.00093 0.00072 118 2PX 0.00036 0.00019 -0.00029 0.00021 0.00028 119 2PY 0.00087 -0.00269 0.00019 -0.00180 -0.00224 120 2PZ 0.04387 0.06340 0.00021 -0.00214 -0.00264 121 3S -0.04405 -0.02392 0.00003 0.00199 -0.00017 122 3PX -0.00215 -0.00124 0.00007 0.00019 0.00007 123 3PY 0.01130 0.00401 0.00026 -0.00131 -0.00078 124 3PZ 0.02739 0.03503 0.00011 -0.00168 -0.00135 125 4XX -0.00221 -0.00136 0.00002 0.00000 -0.00020 126 4YY -0.00489 -0.00313 -0.00003 -0.00001 -0.00018 127 4ZZ 0.00951 0.00570 0.00001 -0.00009 0.00044 128 4XY 0.00030 0.00014 -0.00016 -0.00002 0.00000 129 4XZ 0.00026 0.00052 -0.00020 -0.00001 -0.00001 130 4YZ -0.00206 -0.00414 -0.00001 -0.00011 0.00013 131 17 C 1S 0.00062 -0.00047 -0.00010 -0.00004 0.00002 132 2S 0.00028 0.00077 -0.00011 -0.00005 -0.00005 133 2PX 0.00054 0.00259 0.00023 0.00017 0.00024 134 2PY -0.00045 -0.00318 0.00020 -0.00006 0.00012 135 2PZ 0.00321 0.00534 0.00022 0.00019 0.00039 136 3S -0.00832 -0.00547 0.00028 -0.00009 -0.00035 137 3PX 0.01382 0.00691 0.00004 -0.00008 0.00068 138 3PY -0.00446 -0.00336 0.00003 -0.00006 -0.00013 139 3PZ 0.00138 0.00398 0.00012 0.00021 0.00017 140 4XX -0.00032 -0.00042 -0.00001 -0.00002 -0.00002 141 4YY 0.00034 0.00033 0.00001 0.00002 0.00002 142 4ZZ 0.00068 0.00034 0.00000 -0.00001 0.00003 143 4XY -0.00022 -0.00036 0.00001 -0.00003 0.00000 144 4XZ -0.00020 0.00027 0.00004 0.00003 0.00001 145 4YZ 0.00006 -0.00035 0.00001 -0.00002 0.00001 146 18 N 1S -0.00016 -0.00027 -0.00005 -0.00002 0.00003 147 2S 0.00111 0.00090 0.00008 0.00003 -0.00002 148 2PX -0.00085 -0.00503 0.00017 -0.00019 -0.00005 149 2PY -0.00217 -0.00217 0.00022 -0.00008 0.00012 150 2PZ 0.00131 0.00638 0.00041 0.00031 0.00031 151 3S -0.00836 -0.00494 -0.00002 0.00005 -0.00052 152 3PX 0.00075 -0.00201 0.00016 -0.00010 0.00004 153 3PY -0.00346 -0.00261 0.00010 -0.00004 -0.00005 154 3PZ 0.00001 0.00292 0.00025 0.00016 0.00015 155 4XX 0.00026 0.00047 -0.00002 0.00001 0.00001 156 4YY -0.00005 -0.00019 0.00002 0.00000 0.00001 157 4ZZ 0.00015 -0.00002 0.00000 0.00000 0.00001 158 4XY 0.00003 -0.00006 -0.00001 0.00000 -0.00001 159 4XZ -0.00017 -0.00042 -0.00002 -0.00002 -0.00003 160 4YZ 0.00004 0.00015 0.00002 0.00001 0.00001 31 32 33 34 35 31 5 C 1S 2.05186 32 2S -0.05689 0.31761 33 2PX -0.00118 0.00170 0.34111 34 2PY -0.01738 0.02700 -0.04066 0.37949 35 2PZ 0.00012 -0.00018 -0.00004 0.00045 0.45683 36 3S -0.19719 0.29489 0.03391 0.06511 -0.00068 37 3PX -0.00267 -0.00539 0.12717 -0.04255 -0.00004 38 3PY 0.00163 0.00830 -0.03165 0.13951 0.00049 39 3PZ -0.00002 -0.00006 0.00016 0.00035 0.21934 40 4XX -0.01404 -0.00717 0.00687 -0.01650 0.00012 41 4YY -0.01361 -0.00796 -0.00594 -0.00668 0.00024 42 4ZZ -0.01357 -0.00763 -0.00360 0.01852 -0.00034 43 4XY -0.00008 -0.00020 -0.02044 -0.00541 -0.00005 44 4XZ 0.00000 0.00000 0.00016 -0.00006 -0.00269 45 4YZ 0.00000 0.00000 -0.00006 0.00029 0.01937 46 6 H 1S -0.05844 0.11516 -0.03500 0.14818 -0.22839 47 2S -0.00968 0.02793 -0.02063 0.09712 -0.15249 48 3PX -0.00057 0.00117 0.00499 -0.00046 -0.00045 49 3PY 0.00277 -0.00555 0.00017 0.00049 0.00808 50 3PZ -0.00486 0.00883 -0.00161 0.00721 -0.00278 51 7 H 1S -0.05843 0.11516 -0.03594 0.15109 0.22640 52 2S -0.00966 0.02794 -0.02135 0.09913 0.15127 53 3PX -0.00058 0.00121 0.00498 -0.00043 0.00049 54 3PY 0.00283 -0.00566 0.00023 0.00030 -0.00812 55 3PZ 0.00482 -0.00875 0.00164 -0.00725 -0.00258 56 8 C 1S -0.00373 0.00648 -0.01020 0.00100 -0.00001 57 2S 0.00744 -0.01430 0.02339 -0.00214 0.00003 58 2PX 0.01401 -0.02767 0.04610 0.01898 -0.00003 59 2PY 0.00520 -0.00999 0.00351 -0.00908 -0.00009 60 2PZ -0.00001 0.00002 0.00010 -0.00008 -0.02546 61 3S 0.01145 -0.01960 0.04742 -0.01918 0.00017 62 3PX 0.00677 -0.01272 0.02846 0.01099 -0.00001 63 3PY 0.00603 -0.00989 0.00251 0.00638 -0.00016 64 3PZ -0.00003 0.00004 0.00008 -0.00017 -0.02264 65 4XX -0.00118 0.00242 -0.00709 -0.00366 0.00001 66 4YY 0.00009 -0.00038 0.00272 0.00333 -0.00001 67 4ZZ 0.00018 -0.00066 0.00135 -0.00006 0.00000 68 4XY -0.00156 0.00356 -0.00659 -0.00224 0.00001 69 4XZ 0.00001 -0.00001 0.00002 0.00001 0.00053 70 4YZ 0.00000 0.00000 -0.00002 -0.00002 0.00066 71 9 H 1S -0.00902 0.01837 -0.03084 -0.01332 0.00005 72 2S -0.01025 0.02141 -0.04427 -0.01249 0.00003 73 3PX -0.00011 0.00030 0.00006 -0.00029 0.00000 74 3PY 0.00001 -0.00014 -0.00011 -0.00027 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00043 76 10 H 1S 0.00474 -0.00915 0.01357 0.00003 -0.00903 77 2S 0.00124 -0.00436 0.00851 0.00501 0.00321 78 3PX 0.00009 -0.00031 0.00074 0.00092 0.00079 79 3PY -0.00018 0.00029 -0.00024 0.00025 0.00059 80 3PZ -0.00020 0.00044 -0.00056 0.00024 0.00031 81 11 H 1S 0.00474 -0.00915 0.01355 0.00015 0.00905 82 2S 0.00124 -0.00436 0.00855 0.00498 -0.00328 83 3PX 0.00008 -0.00031 0.00074 0.00091 -0.00080 84 3PY -0.00018 0.00028 -0.00024 0.00024 -0.00059 85 3PZ 0.00020 -0.00044 0.00057 -0.00023 0.00032 86 12 C 1S -0.00318 0.00556 -0.00410 -0.00802 0.00758 87 2S 0.00456 -0.01256 0.00866 0.01895 -0.01740 88 2PX 0.00734 -0.01647 0.00410 0.02443 -0.00509 89 2PY 0.00843 -0.02319 0.03008 0.02361 -0.02568 90 2PZ -0.00329 0.00692 -0.01507 -0.03183 0.00367 91 3S 0.01166 -0.01716 0.01010 0.03084 -0.04373 92 3PX 0.00811 -0.01317 0.00664 0.01679 0.00338 93 3PY 0.00770 -0.01296 0.01771 0.01355 -0.02117 94 3PZ -0.00021 -0.00090 -0.00110 -0.02024 0.00521 95 4XX -0.00092 0.00161 -0.00069 -0.00178 0.00124 96 4YY -0.00090 0.00157 -0.00324 -0.00348 0.00151 97 4ZZ 0.00042 -0.00168 0.00250 0.00357 -0.00110 98 4XY -0.00110 0.00273 -0.00392 -0.00511 0.00285 99 4XZ 0.00042 -0.00102 0.00335 0.00356 -0.00038 100 4YZ -0.00016 0.00020 0.00083 0.00130 -0.00003 101 13 H 1S 0.00370 -0.00746 0.00173 0.01595 -0.00404 102 2S 0.00093 -0.00272 0.00291 0.01185 -0.00646 103 3PX -0.00031 0.00029 0.00058 -0.00052 0.00009 104 3PY 0.00002 -0.00049 0.00071 0.00080 -0.00048 105 3PZ -0.00004 0.00013 -0.00037 -0.00035 0.00009 106 14 H 1S 0.00317 -0.00970 0.00951 0.00542 -0.01218 107 2S 0.00050 -0.00445 0.00535 0.00873 0.00130 108 3PX -0.00007 -0.00012 0.00019 0.00071 0.00028 109 3PY -0.00019 0.00015 0.00024 0.00076 0.00081 110 3PZ -0.00018 0.00059 -0.00062 -0.00064 0.00041 111 15 H 1S -0.00752 0.01793 -0.02175 -0.02811 0.01229 112 2S -0.00665 0.01838 -0.02684 -0.03874 0.02037 113 3PX 0.00009 0.00001 -0.00032 -0.00012 0.00000 114 3PY -0.00010 0.00021 -0.00008 -0.00024 -0.00036 115 3PZ 0.00015 -0.00034 0.00005 -0.00025 0.00015 116 16 N 1S 0.00625 -0.01104 0.03416 0.03522 -0.00016 117 2S -0.00987 0.01554 -0.07487 -0.07490 0.00034 118 2PX -0.04502 0.09078 -0.18145 -0.18034 0.00082 119 2PY -0.03739 0.08050 -0.16327 -0.15666 0.00069 120 2PZ 0.00015 -0.00034 0.00071 0.00066 0.00080 121 3S 0.00925 -0.01368 -0.08488 -0.11345 0.00057 122 3PX -0.01683 0.03722 -0.09823 -0.11796 0.00055 123 3PY -0.01202 0.03224 -0.09529 -0.08979 0.00045 124 3PZ 0.00005 -0.00013 0.00033 0.00046 0.00998 125 4XX -0.00229 0.00409 0.00427 -0.00856 0.00003 126 4YY -0.00213 0.00344 -0.00570 0.00769 0.00005 127 4ZZ 0.00232 -0.00534 0.00445 0.00666 -0.00012 128 4XY -0.00563 0.01048 -0.00838 -0.00455 0.00005 129 4XZ 0.00003 -0.00005 0.00003 0.00005 0.00859 130 4YZ 0.00002 -0.00004 0.00004 0.00005 0.01024 131 17 C 1S 0.01599 -0.03555 -0.07992 0.04510 -0.00045 132 2S -0.03342 0.06725 0.16490 -0.09722 0.00093 133 2PX 0.05501 -0.10940 -0.21415 0.14895 -0.00121 134 2PY -0.02526 0.04943 0.13890 -0.02475 0.00060 135 2PZ 0.00014 -0.00035 -0.00073 0.00037 0.04266 136 3S 0.00958 0.00751 0.15353 -0.09083 0.00090 137 3PX -0.01346 -0.00264 -0.00908 0.01656 -0.00041 138 3PY 0.00725 -0.00097 0.01253 0.00522 0.00011 139 3PZ -0.00006 -0.00001 -0.00013 -0.00003 -0.01011 140 4XX -0.00550 0.00869 0.00281 -0.00807 0.00008 141 4YY -0.00093 0.00042 -0.00222 0.00800 0.00002 142 4ZZ 0.00144 -0.00355 -0.00540 0.00381 -0.00013 143 4XY 0.00499 -0.00875 -0.00557 -0.00381 -0.00008 144 4XZ -0.00004 0.00007 0.00007 -0.00008 -0.01333 145 4YZ 0.00002 -0.00004 -0.00005 0.00002 0.00824 146 18 N 1S -0.00188 0.00299 0.01247 -0.00698 0.00001 147 2S 0.00430 -0.00778 -0.02384 0.01310 -0.00002 148 2PX -0.01820 0.03488 0.08501 -0.04715 0.00020 149 2PY 0.01546 -0.02969 -0.02914 0.01582 -0.00024 150 2PZ 0.00004 -0.00017 -0.00050 0.00008 -0.04529 151 3S 0.00247 0.01387 -0.03089 0.01610 0.00022 152 3PX -0.00653 0.00971 0.04655 -0.02955 0.00002 153 3PY 0.00772 -0.01285 -0.01684 0.00137 -0.00007 154 3PZ 0.00003 -0.00006 -0.00024 0.00002 -0.03203 155 4XX 0.00122 -0.00258 -0.00356 0.00032 -0.00003 156 4YY -0.00010 -0.00020 0.00319 -0.00034 0.00000 157 4ZZ -0.00101 0.00143 0.00376 -0.00207 0.00001 158 4XY -0.00170 0.00309 0.00272 -0.00248 0.00003 159 4XZ -0.00002 0.00003 0.00006 -0.00002 0.00012 160 4YZ 0.00001 -0.00002 -0.00003 0.00001 0.00007 36 37 38 39 40 36 3S 0.39764 37 3PX 0.03098 0.06991 38 3PY -0.00636 -0.02875 0.06041 39 3PZ 0.00010 0.00019 0.00018 0.10676 40 4XX -0.01190 0.00339 -0.00529 0.00004 0.00198 41 4YY -0.00787 -0.00210 -0.00175 0.00011 -0.00003 42 4ZZ -0.00328 -0.00272 0.00660 -0.00016 -0.00076 43 4XY -0.00256 -0.00473 -0.00112 -0.00003 0.00021 44 4XZ 0.00003 0.00006 -0.00003 -0.00138 0.00000 45 4YZ -0.00001 -0.00005 0.00012 0.00976 0.00000 46 6 H 1S 0.12307 -0.02584 0.05461 -0.11065 -0.00948 47 2S 0.03436 -0.01476 0.03615 -0.07446 -0.00604 48 3PX 0.00163 0.00193 -0.00042 -0.00019 0.00011 49 3PY -0.00516 0.00000 0.00023 0.00387 0.00007 50 3PZ 0.00901 -0.00117 0.00266 -0.00133 -0.00047 51 7 H 1S 0.12260 -0.02645 0.05606 0.10978 -0.00947 52 2S 0.03382 -0.01532 0.03719 0.07393 -0.00603 53 3PX 0.00167 0.00193 -0.00041 0.00022 0.00011 54 3PY -0.00526 0.00004 0.00014 -0.00389 0.00007 55 3PZ -0.00894 0.00118 -0.00268 -0.00124 0.00047 56 8 C 1S 0.01304 -0.01076 0.00205 -0.00003 -0.00156 57 2S -0.03415 0.00854 0.00097 0.00000 0.00331 58 2PX -0.09093 0.01071 0.02492 -0.00011 0.01084 59 2PY -0.05849 -0.01155 0.01010 -0.00026 -0.00132 60 2PZ 0.00031 0.00020 -0.00023 -0.02571 0.00003 61 3S -0.02348 0.01805 -0.00846 0.00010 0.00152 62 3PX -0.02853 0.00619 0.00926 -0.00002 0.00278 63 3PY -0.03322 -0.00467 0.00984 -0.00017 0.00012 64 3PZ 0.00025 0.00012 -0.00018 -0.01680 0.00000 65 4XX 0.00044 -0.00152 -0.00075 0.00000 0.00056 66 4YY 0.00217 0.00084 0.00080 0.00000 -0.00036 67 4ZZ -0.00120 -0.00014 0.00010 0.00000 -0.00033 68 4XY 0.00710 -0.00261 -0.00193 0.00001 -0.00070 69 4XZ -0.00003 0.00002 0.00001 -0.00010 0.00001 70 4YZ -0.00001 -0.00001 -0.00001 0.00002 0.00000 71 9 H 1S 0.05887 -0.00306 -0.01780 0.00012 -0.00331 72 2S 0.05271 -0.01078 -0.01360 0.00007 -0.00289 73 3PX 0.00119 0.00028 -0.00046 0.00000 0.00003 74 3PY 0.00009 0.00019 -0.00026 0.00000 -0.00009 75 3PZ 0.00000 0.00000 0.00000 -0.00045 0.00000 76 10 H 1S -0.02900 0.00055 0.00414 -0.01062 -0.00011 77 2S -0.01414 -0.00001 0.00383 -0.00222 -0.00106 78 3PX -0.00152 0.00004 0.00067 0.00033 0.00013 79 3PY 0.00026 -0.00025 0.00020 0.00052 -0.00005 80 3PZ 0.00167 -0.00003 -0.00018 0.00023 -0.00005 81 11 H 1S -0.02911 0.00044 0.00433 0.01055 -0.00011 82 2S -0.01415 -0.00004 0.00389 0.00214 -0.00106 83 3PX -0.00152 0.00004 0.00067 -0.00034 0.00013 84 3PY 0.00025 -0.00024 0.00019 -0.00052 -0.00005 85 3PZ -0.00168 0.00003 0.00018 0.00023 0.00005 86 12 C 1S 0.00826 -0.00160 -0.00415 0.01004 0.00026 87 2S -0.00782 0.00361 0.00520 -0.01512 -0.00119 88 2PX -0.05441 0.01155 0.02435 0.00352 -0.00030 89 2PY -0.02387 0.03190 0.00118 -0.01409 -0.00328 90 2PZ 0.00941 -0.00034 -0.02543 0.00634 0.00255 91 3S -0.01019 0.00140 0.00597 -0.02533 -0.00069 92 3PX -0.02892 0.00733 0.01279 0.00469 0.00036 93 3PY -0.00581 0.01347 -0.00122 -0.01058 -0.00238 94 3PZ -0.00082 0.00598 -0.01210 0.00402 0.00127 95 4XX 0.00133 -0.00134 -0.00036 0.00086 0.00022 96 4YY 0.00039 -0.00081 -0.00130 0.00068 0.00026 97 4ZZ -0.00186 0.00190 0.00164 -0.00039 -0.00034 98 4XY 0.00399 -0.00194 -0.00242 0.00122 -0.00005 99 4XZ -0.00008 0.00087 0.00114 -0.00028 0.00008 100 4YZ 0.00192 -0.00040 -0.00064 0.00045 -0.00007 101 13 H 1S -0.02658 -0.00141 0.01581 -0.00098 0.00075 102 2S -0.01340 -0.00201 0.01116 -0.00248 -0.00001 103 3PX 0.00042 0.00028 -0.00037 0.00015 -0.00004 104 3PY -0.00109 0.00044 0.00048 -0.00027 -0.00007 105 3PZ 0.00038 0.00011 -0.00046 0.00010 0.00005 106 14 H 1S -0.00403 0.01266 -0.00873 -0.00634 -0.00091 107 2S -0.00263 0.00709 -0.00289 0.00167 -0.00091 108 3PX -0.00075 0.00024 0.00049 0.00024 -0.00001 109 3PY -0.00001 0.00011 0.00045 0.00046 -0.00006 110 3PZ 0.00044 -0.00063 0.00009 0.00038 0.00006 111 15 H 1S 0.03622 -0.02055 -0.01518 0.00131 0.00126 112 2S 0.03145 -0.01818 -0.01789 0.00750 0.00127 113 3PX 0.00008 -0.00045 0.00006 -0.00017 0.00004 114 3PY 0.00110 -0.00015 -0.00045 -0.00043 -0.00003 115 3PZ -0.00057 0.00025 -0.00024 0.00013 0.00004 116 16 N 1S 0.02531 -0.00180 0.00059 -0.00001 -0.00290 117 2S -0.05861 0.00405 -0.00177 0.00002 0.00699 118 2PX 0.06967 -0.04909 -0.06183 0.00030 -0.00569 119 2PY 0.01492 -0.05389 -0.05212 0.00009 0.01384 120 2PZ 0.00002 0.00027 0.00014 -0.01409 -0.00007 121 3S -0.11305 0.01278 -0.00703 0.00008 0.01186 122 3PX 0.02091 -0.02355 -0.03940 0.00020 -0.00243 123 3PY -0.01277 -0.02974 -0.02889 0.00007 0.00931 124 3PZ -0.00002 0.00005 0.00014 -0.00303 -0.00004 125 4XX 0.00501 0.00153 -0.00393 0.00002 0.00039 126 4YY 0.00296 -0.00439 0.00365 0.00002 -0.00035 127 4ZZ -0.00248 0.00196 0.00113 -0.00004 -0.00052 128 4XY 0.01277 -0.00303 -0.00260 0.00003 -0.00040 129 4XZ -0.00008 0.00000 0.00004 0.00464 0.00000 130 4YZ -0.00002 0.00003 0.00001 0.00531 0.00000 131 17 C 1S 0.05394 0.00759 0.00058 0.00017 -0.00675 132 2S -0.05698 0.01119 -0.01575 -0.00010 0.01090 133 2PX -0.20090 -0.11210 0.08253 -0.00104 0.00016 134 2PY 0.09391 0.09939 -0.02904 0.00063 0.01104 135 2PZ 0.00051 -0.00006 0.00007 0.01012 -0.00012 136 3S -0.08194 0.02416 -0.01627 0.00008 0.01053 137 3PX 0.07259 0.03679 -0.01281 0.00016 -0.00132 138 3PY -0.03717 0.00413 0.00687 -0.00006 0.00706 139 3PZ 0.00052 0.00009 -0.00009 -0.01081 -0.00007 140 4XX 0.01068 0.00397 -0.00416 0.00005 0.00042 141 4YY 0.00678 -0.00007 0.00198 0.00003 -0.00097 142 4ZZ 0.00321 0.00083 0.00017 -0.00003 -0.00039 143 4XY -0.00766 -0.00004 -0.00140 -0.00003 0.00044 144 4XZ 0.00013 0.00004 -0.00005 -0.00689 -0.00001 145 4YZ -0.00007 -0.00003 0.00002 0.00426 0.00000 146 18 N 1S 0.01232 0.00982 -0.00323 0.00011 0.00164 147 2S -0.02421 -0.01707 0.00502 -0.00021 -0.00176 148 2PX 0.19703 0.12165 -0.06193 0.00084 0.00112 149 2PY -0.12504 -0.02078 0.02425 -0.00044 0.01329 150 2PZ 0.00042 -0.00013 -0.00002 -0.03346 -0.00012 151 3S 0.00936 -0.01611 0.00212 -0.00008 -0.00323 152 3PX 0.09068 0.06401 -0.03329 0.00038 0.00109 153 3PY -0.06462 -0.01128 0.01057 -0.00021 0.00731 154 3PZ 0.00019 -0.00010 -0.00001 -0.02168 -0.00006 155 4XX -0.01256 -0.00767 0.00302 -0.00006 -0.00020 156 4YY 0.00121 0.00378 -0.00072 0.00002 0.00067 157 4ZZ 0.00774 0.00435 -0.00226 0.00004 -0.00006 158 4XY 0.01338 0.00405 -0.00317 0.00005 -0.00085 159 4XZ 0.00002 0.00003 -0.00002 0.00085 0.00001 160 4YZ -0.00002 -0.00001 0.00001 -0.00036 0.00000 41 42 43 44 45 41 4YY 0.00096 42 4ZZ 0.00012 0.00133 43 4XY 0.00035 -0.00030 0.00196 44 4XZ 0.00000 0.00000 -0.00001 0.00057 45 4YZ 0.00001 -0.00001 -0.00001 -0.00020 0.00137 46 6 H 1S -0.00393 0.00503 -0.00119 0.00176 -0.01080 47 2S -0.00117 0.00466 -0.00113 0.00162 -0.00843 48 3PX -0.00014 -0.00009 -0.00027 -0.00005 0.00002 49 3PY 0.00012 0.00016 -0.00005 -0.00003 0.00034 50 3PZ -0.00027 0.00014 -0.00002 0.00001 -0.00011 51 7 H 1S -0.00368 0.00479 -0.00125 -0.00181 0.01092 52 2S -0.00097 0.00448 -0.00118 -0.00166 0.00852 53 3PX -0.00014 -0.00009 -0.00027 0.00006 -0.00002 54 3PY 0.00011 0.00017 -0.00004 0.00003 -0.00034 55 3PZ 0.00027 -0.00014 0.00002 0.00001 -0.00011 56 8 C 1S 0.00049 -0.00001 0.00108 -0.00001 0.00000 57 2S -0.00139 -0.00020 -0.00220 0.00002 0.00000 58 2PX -0.00604 -0.00093 -0.00333 0.00004 0.00002 59 2PY 0.00246 -0.00051 -0.00072 0.00000 -0.00002 60 2PZ -0.00002 -0.00001 -0.00001 -0.00078 0.00064 61 3S -0.00047 -0.00046 -0.00433 0.00003 -0.00001 62 3PX -0.00203 0.00012 -0.00271 0.00002 0.00001 63 3PY 0.00064 0.00012 -0.00016 0.00000 0.00000 64 3PZ -0.00001 0.00000 0.00000 0.00018 0.00021 65 4XX -0.00018 -0.00032 0.00068 0.00000 0.00000 66 4YY 0.00010 0.00022 -0.00023 0.00000 0.00000 67 4ZZ 0.00022 0.00006 -0.00015 0.00000 0.00000 68 4XY 0.00031 -0.00001 0.00033 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 -0.00021 -0.00021 70 4YZ 0.00000 0.00000 0.00000 0.00010 0.00031 71 9 H 1S 0.00145 0.00010 0.00220 -0.00002 0.00000 72 2S 0.00133 -0.00022 0.00324 -0.00003 0.00000 73 3PX -0.00004 -0.00001 -0.00001 0.00000 0.00000 74 3PY 0.00007 0.00001 0.00002 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 76 10 H 1S 0.00071 0.00010 -0.00140 -0.00006 0.00098 77 2S 0.00091 0.00041 -0.00087 -0.00001 0.00159 78 3PX -0.00009 0.00002 -0.00008 -0.00002 0.00006 79 3PY 0.00002 0.00001 0.00001 0.00001 -0.00001 80 3PZ -0.00002 0.00002 0.00005 0.00000 0.00001 81 11 H 1S 0.00069 0.00012 -0.00140 0.00008 -0.00099 82 2S 0.00088 0.00044 -0.00087 0.00002 -0.00160 83 3PX -0.00009 0.00002 -0.00008 0.00002 -0.00005 84 3PY 0.00002 0.00000 0.00001 -0.00001 0.00001 85 3PZ 0.00002 -0.00002 -0.00005 0.00000 0.00001 86 12 C 1S -0.00044 -0.00101 0.00020 0.00040 0.00114 87 2S 0.00049 0.00169 -0.00036 -0.00106 -0.00256 88 2PX 0.00001 0.00134 0.00038 -0.00048 -0.00237 89 2PY 0.00230 0.00263 0.00002 -0.00309 -0.00560 90 2PZ -0.00302 -0.00100 -0.00014 0.00359 0.00507 91 3S -0.00138 0.00241 -0.00124 0.00027 -0.00267 92 3PX -0.00042 0.00087 0.00000 -0.00032 -0.00109 93 3PY 0.00098 0.00174 -0.00134 -0.00008 -0.00275 94 3PZ -0.00043 -0.00079 0.00067 0.00091 0.00184 95 4XX -0.00020 -0.00016 -0.00014 0.00020 0.00029 96 4YY -0.00007 -0.00023 0.00029 -0.00010 -0.00001 97 4ZZ 0.00032 0.00022 0.00005 -0.00006 -0.00012 98 4XY 0.00018 -0.00028 0.00029 0.00006 0.00024 99 4XZ -0.00019 0.00016 -0.00030 -0.00003 -0.00003 100 4YZ -0.00026 0.00013 -0.00034 0.00034 0.00046 101 13 H 1S -0.00096 0.00071 -0.00078 0.00042 -0.00067 102 2S -0.00062 0.00063 -0.00169 0.00103 -0.00072 103 3PX 0.00004 -0.00002 -0.00006 0.00000 -0.00001 104 3PY 0.00004 0.00007 -0.00006 -0.00001 -0.00013 105 3PZ -0.00006 -0.00002 0.00006 0.00005 0.00008 106 14 H 1S -0.00034 0.00141 -0.00056 0.00062 0.00025 107 2S -0.00015 0.00107 -0.00045 0.00065 0.00142 108 3PX -0.00001 0.00004 -0.00001 -0.00001 -0.00003 109 3PY 0.00003 0.00002 0.00000 -0.00006 -0.00001 110 3PZ -0.00002 -0.00008 0.00001 0.00005 0.00008 111 15 H 1S -0.00046 -0.00183 0.00056 0.00107 0.00256 112 2S 0.00005 -0.00235 0.00127 0.00109 0.00224 113 3PX -0.00003 -0.00001 0.00000 0.00003 0.00003 114 3PY 0.00002 0.00000 0.00000 -0.00001 -0.00001 115 3PZ -0.00003 0.00001 -0.00001 0.00005 0.00007 116 16 N 1S -0.00189 0.00292 -0.00609 0.00003 0.00002 117 2S 0.00461 -0.00607 0.01375 -0.00006 -0.00005 118 2PX 0.01036 -0.00931 0.01739 -0.00009 -0.00009 119 2PY -0.00582 -0.01078 0.01178 -0.00008 -0.00009 120 2PZ -0.00007 0.00015 -0.00008 -0.00940 -0.01194 121 3S 0.00582 -0.00845 0.01864 -0.00007 -0.00007 122 3PX 0.00653 -0.00575 0.00997 -0.00004 -0.00006 123 3PY -0.00370 -0.00608 0.00766 -0.00006 -0.00004 124 3PZ -0.00003 0.00008 -0.00006 -0.00641 -0.00612 125 4XX -0.00021 -0.00051 -0.00037 0.00000 0.00000 126 4YY -0.00019 0.00027 0.00004 0.00000 0.00001 127 4ZZ 0.00009 0.00059 -0.00039 0.00000 0.00000 128 4XY 0.00013 -0.00039 0.00064 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00015 130 4YZ 0.00001 -0.00001 0.00000 0.00012 0.00080 131 17 C 1S 0.00019 0.00313 0.00604 -0.00006 0.00003 132 2S -0.00224 -0.00776 -0.01094 0.00011 -0.00007 133 2PX 0.00183 0.00964 0.01386 -0.00012 0.00008 134 2PY -0.01053 -0.00626 0.00354 0.00008 -0.00001 135 2PZ -0.00004 0.00012 0.00007 0.01157 -0.00715 136 3S -0.00139 -0.00597 -0.01064 0.00012 -0.00006 137 3PX -0.00191 0.00052 0.00537 0.00000 -0.00001 138 3PY -0.00403 -0.00169 0.00411 0.00001 0.00001 139 3PZ -0.00004 0.00008 0.00003 0.00678 -0.00559 140 4XX -0.00035 -0.00073 0.00053 0.00000 0.00000 141 4YY 0.00013 0.00055 -0.00033 0.00000 0.00001 142 4ZZ 0.00005 0.00033 0.00041 -0.00001 0.00000 143 4XY 0.00017 -0.00003 0.00072 0.00000 0.00000 144 4XZ -0.00001 0.00001 0.00000 0.00059 -0.00095 145 4YZ 0.00001 -0.00001 0.00000 -0.00035 0.00064 146 18 N 1S 0.00006 -0.00043 -0.00134 0.00003 -0.00001 147 2S 0.00050 0.00114 0.00208 -0.00004 0.00002 148 2PX -0.00686 -0.00498 0.00578 0.00007 -0.00006 149 2PY -0.00488 -0.00172 0.01042 -0.00002 0.00001 150 2PZ -0.00009 0.00019 0.00007 0.01303 -0.01181 151 3S -0.00051 0.00068 0.00286 -0.00005 0.00003 152 3PX -0.00327 -0.00264 0.00304 0.00004 -0.00004 153 3PY -0.00254 -0.00136 0.00572 -0.00001 0.00000 154 3PZ -0.00005 0.00010 0.00003 0.00696 -0.00663 155 4XX 0.00065 0.00027 -0.00077 0.00000 0.00000 156 4YY -0.00047 -0.00023 0.00051 0.00000 0.00000 157 4ZZ -0.00014 -0.00016 -0.00004 0.00001 0.00000 158 4XY 0.00017 -0.00003 -0.00045 0.00000 0.00000 159 4XZ 0.00000 -0.00001 0.00000 -0.00088 0.00068 160 4YZ 0.00000 0.00001 0.00000 0.00043 -0.00032 46 47 48 49 50 46 6 H 1S 0.21270 47 2S 0.12842 0.08891 48 3PX -0.00003 -0.00034 0.00009 49 3PY -0.00571 -0.00292 -0.00003 0.00025 50 3PZ 0.00706 0.00333 0.00001 -0.00019 0.00038 51 7 H 1S -0.01937 -0.03224 -0.00024 0.00229 0.00438 52 2S -0.03225 -0.02836 -0.00021 0.00239 0.00159 53 3PX -0.00022 -0.00020 0.00007 -0.00001 0.00001 54 3PY 0.00223 0.00237 -0.00001 -0.00004 -0.00010 55 3PZ -0.00440 -0.00162 0.00000 0.00009 -0.00035 56 8 C 1S 0.00386 0.00085 0.00024 -0.00022 0.00019 57 2S -0.00855 -0.00371 0.00005 0.00032 -0.00056 58 2PX -0.01396 -0.00771 0.00078 0.00048 -0.00069 59 2PY -0.00408 0.00504 -0.00065 0.00018 -0.00037 60 2PZ 0.00806 -0.00716 0.00106 -0.00031 0.00029 61 3S -0.01632 -0.00765 0.00031 0.00043 -0.00105 62 3PX -0.00437 -0.00150 0.00037 0.00026 -0.00029 63 3PY -0.00087 0.00307 -0.00024 0.00020 -0.00013 64 3PZ 0.00863 -0.00051 0.00046 -0.00033 0.00019 65 4XX -0.00064 -0.00137 -0.00005 -0.00007 0.00002 66 4YY 0.00118 0.00099 0.00004 0.00002 0.00005 67 4ZZ 0.00006 0.00064 -0.00002 0.00001 -0.00002 68 4XY 0.00122 0.00019 -0.00010 -0.00007 0.00008 69 4XZ 0.00015 0.00044 0.00001 0.00000 0.00000 70 4YZ -0.00095 -0.00155 0.00005 0.00002 0.00000 71 9 H 1S 0.00537 -0.00130 -0.00028 -0.00033 0.00036 72 2S 0.00671 -0.00119 -0.00044 -0.00042 0.00050 73 3PX -0.00004 -0.00019 0.00001 0.00000 0.00000 74 3PY -0.00003 0.00010 -0.00001 0.00000 -0.00001 75 3PZ 0.00011 -0.00017 0.00002 -0.00001 0.00000 76 10 H 1S -0.00152 -0.00405 0.00035 0.00014 -0.00014 77 2S -0.00359 -0.00506 0.00029 0.00024 0.00001 78 3PX -0.00037 -0.00029 0.00002 0.00002 0.00000 79 3PY 0.00002 0.00022 -0.00002 0.00000 0.00001 80 3PZ 0.00012 -0.00002 0.00001 0.00000 0.00002 81 11 H 1S -0.00386 0.00893 -0.00074 0.00028 -0.00040 82 2S 0.00661 0.01419 -0.00055 -0.00003 -0.00008 83 3PX 0.00053 0.00051 0.00000 -0.00001 0.00001 84 3PY 0.00042 0.00002 0.00002 -0.00001 0.00002 85 3PZ -0.00039 -0.00004 -0.00002 0.00002 -0.00002 86 12 C 1S -0.00625 -0.00543 0.00008 0.00004 0.00004 87 2S 0.01466 0.01464 -0.00013 -0.00020 0.00008 88 2PX 0.00773 0.01650 0.00034 0.00023 -0.00001 89 2PY 0.02593 0.04148 0.00037 0.00005 0.00018 90 2PZ -0.02156 -0.02531 -0.00011 0.00006 -0.00033 91 3S 0.02721 0.02243 -0.00023 -0.00060 0.00017 92 3PX 0.00029 0.00651 0.00022 0.00032 -0.00012 93 3PY 0.01741 0.02358 0.00005 -0.00003 0.00005 94 3PZ -0.01372 -0.01167 0.00008 0.00013 -0.00033 95 4XX -0.00141 -0.00217 0.00000 -0.00001 -0.00002 96 4YY -0.00133 -0.00115 -0.00003 -0.00002 -0.00002 97 4ZZ 0.00172 0.00230 0.00003 0.00003 0.00005 98 4XY -0.00216 -0.00232 -0.00008 -0.00001 -0.00002 99 4XZ 0.00083 0.00061 0.00005 0.00002 0.00002 100 4YZ -0.00046 -0.00133 0.00001 0.00002 0.00002 101 13 H 1S 0.00337 0.00278 0.00011 0.00003 -0.00003 102 2S 0.00658 0.00501 0.00006 0.00000 0.00005 103 3PX 0.00001 0.00019 0.00001 0.00000 0.00000 104 3PY 0.00061 0.00089 0.00000 0.00000 0.00000 105 3PZ -0.00031 -0.00038 0.00000 0.00000 0.00000 106 14 H 1S 0.00432 0.00698 0.00006 0.00006 0.00003 107 2S -0.00080 0.00034 0.00011 0.00026 0.00015 108 3PX 0.00011 0.00027 0.00001 0.00001 0.00001 109 3PY 0.00004 0.00019 0.00001 0.00001 0.00001 110 3PZ -0.00040 -0.00064 0.00000 0.00000 0.00000 111 15 H 1S -0.01398 -0.02354 -0.00052 -0.00024 -0.00014 112 2S -0.01959 -0.02411 -0.00053 -0.00007 -0.00031 113 3PX -0.00016 -0.00038 -0.00001 -0.00001 -0.00001 114 3PY 0.00021 0.00000 -0.00001 -0.00001 0.00000 115 3PZ -0.00042 -0.00028 0.00000 0.00001 -0.00001 116 16 N 1S 0.00773 0.00532 0.00039 0.00048 0.00003 117 2S -0.01894 -0.01202 -0.00072 -0.00067 -0.00028 118 2PX -0.01660 -0.02230 -0.00261 -0.00226 0.00014 119 2PY -0.03234 -0.04671 -0.00175 -0.00216 -0.00041 120 2PZ 0.02174 0.03484 0.00006 -0.00033 -0.00005 121 3S -0.04504 -0.02568 -0.00073 -0.00028 -0.00155 122 3PX -0.02009 -0.01708 -0.00148 -0.00107 -0.00058 123 3PY -0.02438 -0.02852 -0.00104 -0.00104 -0.00062 124 3PZ 0.00670 0.01494 0.00017 -0.00005 -0.00006 125 4XX -0.00212 -0.00250 0.00008 -0.00008 -0.00006 126 4YY 0.00400 0.00155 -0.00007 -0.00003 0.00024 127 4ZZ 0.00091 0.00234 0.00002 0.00010 -0.00005 128 4XY 0.00259 -0.00013 -0.00008 -0.00020 0.00023 129 4XZ -0.00393 -0.00193 -0.00003 0.00015 -0.00006 130 4YZ -0.00583 -0.00468 0.00003 0.00020 -0.00005 131 17 C 1S 0.00881 0.01206 -0.00121 0.00047 0.00023 132 2S -0.02281 -0.02573 0.00255 -0.00116 -0.00038 133 2PX 0.02455 0.02853 -0.00330 0.00214 0.00020 134 2PY -0.01616 -0.02618 0.00296 -0.00118 0.00064 135 2PZ 0.00372 0.02638 -0.00171 0.00129 -0.00046 136 3S -0.04049 -0.02731 0.00225 -0.00017 -0.00186 137 3PX 0.00249 0.00098 0.00014 -0.00015 0.00035 138 3PY -0.00764 -0.01032 0.00051 -0.00005 0.00004 139 3PZ 0.01939 0.02665 -0.00094 0.00012 -0.00005 140 4XX -0.00072 -0.00230 0.00009 -0.00018 0.00009 141 4YY 0.00372 0.00285 -0.00005 0.00002 0.00015 142 4ZZ 0.00052 0.00095 -0.00008 0.00005 -0.00001 143 4XY -0.00436 -0.00178 -0.00009 0.00012 -0.00028 144 4XZ 0.00776 0.00620 -0.00006 -0.00021 0.00007 145 4YZ -0.00490 -0.00402 0.00004 0.00013 -0.00005 146 18 N 1S -0.00208 -0.00043 0.00031 -0.00021 -0.00003 147 2S 0.00362 0.00093 -0.00062 0.00043 0.00003 148 2PX -0.01976 -0.02403 0.00180 -0.00092 0.00003 149 2PY -0.01659 -0.01509 0.00015 0.00028 -0.00037 150 2PZ 0.05018 0.05963 -0.00176 -0.00022 0.00006 151 3S 0.01141 0.00069 -0.00074 0.00018 0.00064 152 3PX -0.01499 -0.01419 0.00095 -0.00035 -0.00030 153 3PY -0.01040 -0.00974 0.00007 0.00008 -0.00024 154 3PZ 0.03070 0.03438 -0.00093 -0.00026 0.00008 155 4XX 0.00049 0.00139 -0.00010 0.00006 -0.00006 156 4YY -0.00131 -0.00128 0.00010 -0.00002 -0.00001 157 4ZZ -0.00057 -0.00052 0.00007 -0.00004 0.00000 158 4XY 0.00066 0.00039 0.00002 -0.00005 0.00003 159 4XZ -0.00194 -0.00309 0.00012 -0.00004 0.00001 160 4YZ 0.00087 0.00144 -0.00006 0.00002 -0.00001 51 52 53 54 55 51 7 H 1S 0.21273 52 2S 0.12853 0.08906 53 3PX 0.00000 -0.00033 0.00009 54 3PY -0.00580 -0.00297 -0.00003 0.00025 55 3PZ -0.00699 -0.00330 -0.00002 0.00019 0.00038 56 8 C 1S 0.00387 0.00087 0.00025 -0.00022 -0.00019 57 2S -0.00857 -0.00373 0.00005 0.00033 0.00055 58 2PX -0.01398 -0.00778 0.00078 0.00049 0.00068 59 2PY -0.00417 0.00515 -0.00067 0.00019 0.00037 60 2PZ -0.00804 0.00711 -0.00105 0.00031 0.00028 61 3S -0.01637 -0.00771 0.00031 0.00045 0.00105 62 3PX -0.00438 -0.00154 0.00037 0.00027 0.00029 63 3PY -0.00095 0.00309 -0.00025 0.00021 0.00013 64 3PZ -0.00863 0.00047 -0.00046 0.00033 0.00018 65 4XX -0.00064 -0.00137 -0.00005 -0.00007 -0.00002 66 4YY 0.00120 0.00102 0.00004 0.00002 -0.00005 67 4ZZ 0.00004 0.00060 -0.00002 0.00001 0.00002 68 4XY 0.00122 0.00018 -0.00010 -0.00007 -0.00008 69 4XZ -0.00016 -0.00045 -0.00001 0.00000 0.00000 70 4YZ 0.00094 0.00155 -0.00005 -0.00003 0.00000 71 9 H 1S 0.00539 -0.00129 -0.00028 -0.00034 -0.00036 72 2S 0.00674 -0.00118 -0.00044 -0.00042 -0.00050 73 3PX -0.00004 -0.00020 0.00001 0.00000 0.00000 74 3PY -0.00003 0.00010 -0.00001 0.00000 0.00001 75 3PZ -0.00011 0.00017 -0.00002 0.00001 0.00000 76 10 H 1S -0.00386 0.00895 -0.00074 0.00028 0.00039 77 2S 0.00661 0.01420 -0.00056 -0.00003 0.00007 78 3PX 0.00053 0.00051 0.00000 -0.00001 -0.00001 79 3PY 0.00042 0.00002 0.00002 -0.00001 -0.00002 80 3PZ 0.00039 0.00004 0.00002 -0.00002 -0.00002 81 11 H 1S -0.00153 -0.00406 0.00035 0.00014 0.00014 82 2S -0.00360 -0.00507 0.00029 0.00024 -0.00002 83 3PX -0.00037 -0.00029 0.00002 0.00002 0.00000 84 3PY 0.00002 0.00022 -0.00002 0.00000 -0.00001 85 3PZ -0.00012 0.00002 -0.00001 0.00000 0.00002 86 12 C 1S 0.00340 -0.00017 -0.00006 -0.00002 -0.00026 87 2S -0.00726 -0.00177 0.00006 0.00039 0.00025 88 2PX -0.00274 -0.00213 0.00003 0.00021 0.00005 89 2PY -0.01557 -0.00044 -0.00012 0.00055 0.00059 90 2PZ 0.00183 0.01229 -0.00048 -0.00094 0.00085 91 3S -0.01782 -0.00839 0.00017 0.00094 0.00038 92 3PX 0.00032 -0.00015 0.00011 0.00011 0.00006 93 3PY -0.01117 -0.00255 0.00005 0.00044 0.00038 94 3PZ -0.00176 0.00430 -0.00015 -0.00039 0.00052 95 4XX 0.00062 -0.00019 0.00002 -0.00004 -0.00002 96 4YY -0.00013 -0.00058 -0.00004 -0.00007 0.00000 97 4ZZ 0.00034 0.00108 0.00001 0.00005 -0.00002 98 4XY 0.00096 0.00019 -0.00004 -0.00010 -0.00002 99 4XZ 0.00040 0.00030 0.00005 0.00004 -0.00002 100 4YZ 0.00133 0.00176 -0.00001 -0.00003 0.00001 101 13 H 1S -0.00075 -0.00266 0.00016 0.00017 -0.00003 102 2S -0.00143 -0.00338 0.00016 0.00017 -0.00008 103 3PX -0.00004 0.00001 0.00000 0.00000 0.00000 104 3PY -0.00022 -0.00006 0.00001 0.00001 0.00001 105 3PZ 0.00009 0.00025 -0.00001 -0.00002 0.00001 106 14 H 1S -0.00314 0.00969 -0.00025 -0.00015 0.00064 107 2S 0.00697 0.01405 -0.00025 -0.00030 0.00024 108 3PX 0.00029 0.00018 0.00000 -0.00001 -0.00001 109 3PY 0.00065 0.00033 0.00000 -0.00001 -0.00003 110 3PZ 0.00013 -0.00032 0.00001 0.00000 -0.00002 111 15 H 1S 0.00487 -0.00112 -0.00007 -0.00042 -0.00014 112 2S 0.00442 -0.00257 -0.00015 -0.00063 -0.00005 113 3PX -0.00003 -0.00010 0.00000 0.00000 0.00000 114 3PY -0.00013 -0.00002 0.00000 0.00000 0.00000 115 3PZ 0.00001 0.00032 -0.00001 -0.00001 0.00002 116 16 N 1S 0.00773 0.00532 0.00039 0.00047 -0.00004 117 2S -0.01893 -0.01203 -0.00072 -0.00067 0.00028 118 2PX -0.01649 -0.02215 -0.00261 -0.00227 -0.00012 119 2PY -0.03261 -0.04713 -0.00176 -0.00215 0.00043 120 2PZ -0.02139 -0.03435 -0.00004 0.00035 -0.00006 121 3S -0.04503 -0.02569 -0.00073 -0.00026 0.00155 122 3PX -0.02007 -0.01704 -0.00148 -0.00106 0.00059 123 3PY -0.02446 -0.02871 -0.00104 -0.00104 0.00062 124 3PZ -0.00641 -0.01461 -0.00017 0.00006 -0.00007 125 4XX -0.00215 -0.00251 0.00008 -0.00008 0.00006 126 4YY 0.00413 0.00166 -0.00007 -0.00004 -0.00024 127 4ZZ 0.00081 0.00226 0.00002 0.00010 0.00005 128 4XY 0.00262 -0.00012 -0.00008 -0.00021 -0.00023 129 4XZ 0.00389 0.00191 0.00003 -0.00015 -0.00005 130 4YZ 0.00580 0.00469 -0.00003 -0.00020 -0.00005 131 17 C 1S 0.00879 0.01197 -0.00121 0.00048 -0.00024 132 2S -0.02280 -0.02564 0.00254 -0.00116 0.00041 133 2PX 0.02468 0.02879 -0.00330 0.00212 -0.00024 134 2PY -0.01627 -0.02669 0.00297 -0.00120 -0.00062 135 2PZ -0.00366 -0.02627 0.00166 -0.00128 -0.00043 136 3S -0.04050 -0.02732 0.00224 -0.00015 0.00187 137 3PX 0.00207 0.00049 0.00015 -0.00014 -0.00035 138 3PY -0.00761 -0.01039 0.00051 -0.00006 -0.00004 139 3PZ -0.01927 -0.02659 0.00092 -0.00012 -0.00005 140 4XX -0.00072 -0.00233 0.00009 -0.00018 -0.00009 141 4YY 0.00380 0.00290 -0.00005 0.00001 -0.00015 142 4ZZ 0.00043 0.00089 -0.00008 0.00006 0.00001 143 4XY -0.00445 -0.00185 -0.00009 0.00013 0.00028 144 4XZ -0.00770 -0.00618 0.00006 0.00021 0.00007 145 4YZ 0.00485 0.00400 -0.00004 -0.00013 -0.00004 146 18 N 1S -0.00215 -0.00051 0.00031 -0.00021 0.00003 147 2S 0.00375 0.00106 -0.00062 0.00042 -0.00003 148 2PX -0.02044 -0.02516 0.00182 -0.00090 -0.00001 149 2PY -0.01678 -0.01524 0.00015 0.00028 0.00037 150 2PZ -0.04979 -0.05937 0.00172 0.00024 0.00005 151 3S 0.01179 0.00091 -0.00074 0.00015 -0.00064 152 3PX -0.01545 -0.01484 0.00096 -0.00033 0.00031 153 3PY -0.01050 -0.00983 0.00007 0.00008 0.00023 154 3PZ -0.03045 -0.03423 0.00090 0.00027 0.00008 155 4XX 0.00051 0.00146 -0.00010 0.00006 0.00006 156 4YY -0.00133 -0.00131 0.00010 -0.00002 0.00001 157 4ZZ -0.00059 -0.00057 0.00007 -0.00004 0.00000 158 4XY 0.00066 0.00037 0.00002 -0.00005 -0.00003 159 4XZ 0.00192 0.00307 -0.00012 0.00004 0.00001 160 4YZ -0.00087 -0.00144 0.00006 -0.00002 -0.00001 56 57 58 59 60 56 8 C 1S 2.05267 57 2S -0.05894 0.31601 58 2PX 0.01595 -0.02601 0.33371 59 2PY -0.00857 0.01402 0.06178 0.40528 60 2PZ 0.00007 -0.00012 -0.00051 0.00029 0.43938 61 3S -0.17834 0.28701 -0.07213 0.03850 -0.00032 62 3PX 0.00059 -0.00626 0.11057 0.05327 -0.00043 63 3PY -0.00146 0.00419 0.05270 0.17299 0.00025 64 3PZ 0.00001 -0.00003 -0.00044 0.00023 0.20098 65 4XX -0.01393 -0.00829 0.00953 -0.01738 0.00011 66 4YY -0.01397 -0.00784 -0.00396 -0.00442 0.00022 67 4ZZ -0.01396 -0.00775 -0.00072 0.01934 -0.00031 68 4XY -0.00014 0.00059 -0.02147 -0.00191 -0.00005 69 4XZ 0.00000 0.00000 0.00014 -0.00005 0.00191 70 4YZ 0.00000 0.00000 -0.00005 0.00027 0.02086 71 9 H 1S -0.05885 0.11492 -0.19610 -0.18946 0.00074 72 2S -0.01164 0.03140 -0.13896 -0.13621 0.00055 73 3PX -0.00401 0.00756 -0.00415 -0.00733 0.00002 74 3PY -0.00414 0.00740 -0.00525 0.00074 0.00003 75 3PZ 0.00002 -0.00003 0.00001 0.00003 0.00753 76 10 H 1S -0.05838 0.11415 -0.00177 0.15235 0.22605 77 2S -0.01055 0.03004 0.00041 0.10967 0.16444 78 3PX 0.00011 0.00008 0.00529 0.00278 0.00211 79 3PY 0.00316 -0.00586 0.00162 0.00155 -0.00766 80 3PZ 0.00480 -0.00878 0.00032 -0.00683 -0.00245 81 11 H 1S -0.05838 0.11415 -0.00104 0.14980 -0.22775 82 2S -0.01055 0.03005 0.00094 0.10781 -0.16566 83 3PX 0.00012 0.00005 0.00529 0.00274 -0.00212 84 3PY 0.00310 -0.00576 0.00159 0.00172 0.00762 85 3PZ -0.00483 0.00884 -0.00031 0.00679 -0.00262 86 12 C 1S -0.00328 0.00534 0.00380 -0.00766 0.00828 87 2S 0.00534 -0.01290 -0.00902 0.01786 -0.01898 88 2PX -0.00935 0.02162 0.00926 -0.02587 0.01044 89 2PY 0.00739 -0.01765 -0.03121 0.00973 -0.02456 90 2PZ -0.00332 0.00747 0.01802 -0.02891 0.00369 91 3S 0.01038 -0.01429 -0.00467 0.03633 -0.05313 92 3PX -0.00973 0.01540 0.00975 -0.01801 -0.00210 93 3PY 0.00615 -0.00926 -0.02091 0.00052 -0.01785 94 3PZ -0.00003 -0.00073 0.00215 -0.02065 0.00543 95 4XX -0.00132 0.00244 0.00192 -0.00336 0.00228 96 4YY -0.00044 0.00056 0.00238 -0.00127 0.00052 97 4ZZ 0.00046 -0.00162 -0.00276 0.00272 -0.00124 98 4XY 0.00106 -0.00254 -0.00495 0.00427 -0.00296 99 4XZ -0.00035 0.00096 0.00439 -0.00317 0.00053 100 4YZ -0.00018 0.00027 -0.00066 0.00078 0.00002 101 13 H 1S -0.00770 0.01765 0.02425 -0.02252 0.01300 102 2S -0.00580 0.01647 0.02970 -0.03295 0.02615 103 3PX -0.00006 -0.00005 -0.00040 -0.00002 0.00001 104 3PY -0.00007 0.00019 0.00002 -0.00015 -0.00030 105 3PZ 0.00015 -0.00029 -0.00002 -0.00030 0.00014 106 14 H 1S 0.00378 -0.00907 -0.01022 0.00344 -0.01313 107 2S 0.00069 -0.00396 -0.00592 0.00854 0.00224 108 3PX 0.00013 0.00010 0.00033 -0.00076 -0.00047 109 3PY -0.00016 0.00016 -0.00029 0.00064 0.00078 110 3PZ -0.00020 0.00055 0.00063 -0.00058 0.00042 111 15 H 1S 0.00386 -0.00867 -0.00281 0.01584 -0.00454 112 2S 0.00122 -0.00434 -0.01029 0.00143 -0.00206 113 3PX 0.00030 -0.00028 0.00094 0.00074 -0.00004 114 3PY 0.00009 -0.00050 -0.00090 0.00040 -0.00042 115 3PZ -0.00005 0.00011 0.00059 -0.00006 0.00008 116 16 N 1S 0.00670 -0.01117 -0.04524 0.02554 -0.00022 117 2S -0.00945 0.01486 0.09943 -0.05634 0.00048 118 2PX 0.04874 -0.09950 -0.25399 0.14910 -0.00125 119 2PY -0.02863 0.05874 0.15080 -0.08357 0.00072 120 2PZ 0.00024 -0.00049 -0.00125 0.00071 0.00166 121 3S 0.00302 -0.00868 0.13910 -0.07477 0.00064 122 3PX 0.01793 -0.03912 -0.14665 0.09581 -0.00080 123 3PY -0.01234 0.02676 0.09902 -0.04084 0.00048 124 3PZ 0.00010 -0.00021 -0.00082 0.00047 0.01516 125 4XX -0.00450 0.00788 -0.00334 -0.01094 0.00009 126 4YY 0.00016 -0.00065 0.00235 0.00913 0.00004 127 4ZZ 0.00285 -0.00558 -0.00509 0.00497 -0.00015 128 4XY 0.00494 -0.00906 -0.01004 -0.00329 -0.00007 129 4XZ -0.00004 0.00008 0.00008 -0.00007 -0.01096 130 4YZ 0.00003 -0.00005 -0.00008 0.00002 0.00874 131 17 C 1S 0.00211 -0.00675 -0.01183 0.00004 -0.00001 132 2S -0.00459 0.01130 0.02361 -0.00041 0.00004 133 2PX 0.00738 -0.01498 -0.03515 0.00481 -0.00008 134 2PY -0.00366 0.00638 0.01132 0.00411 0.00000 135 2PZ 0.00001 -0.00003 -0.00002 -0.00002 0.00163 136 3S -0.00753 0.02400 0.06499 0.01174 0.00006 137 3PX 0.00056 -0.01536 -0.04025 -0.01689 0.00021 138 3PY 0.00298 0.00216 0.01117 0.01319 -0.00013 139 3PZ -0.00001 -0.00002 -0.00006 -0.00005 0.00189 140 4XX 0.00014 -0.00033 -0.00193 0.00032 0.00000 141 4YY 0.00003 -0.00039 0.00098 -0.00033 0.00000 142 4ZZ 0.00008 -0.00059 -0.00034 -0.00018 0.00001 143 4XY -0.00012 0.00000 -0.00155 0.00021 0.00000 144 4XZ 0.00000 0.00000 0.00001 0.00000 0.00113 145 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00062 146 18 N 1S -0.00062 0.00052 0.00222 -0.00064 0.00001 147 2S 0.00102 -0.00186 -0.00696 0.00037 -0.00001 148 2PX -0.00303 0.00395 0.00205 0.00189 0.00005 149 2PY 0.00196 -0.00364 -0.02396 0.00688 -0.00006 150 2PZ 0.00002 -0.00005 -0.00004 0.00002 0.00910 151 3S 0.00380 0.00440 0.01062 0.01424 -0.00025 152 3PX -0.00298 0.00226 -0.00152 -0.00209 0.00010 153 3PY 0.00060 -0.00008 -0.01296 0.00507 -0.00006 154 3PZ 0.00002 -0.00001 0.00003 0.00005 0.00632 155 4XX 0.00003 -0.00022 -0.00002 -0.00064 0.00000 156 4YY -0.00025 0.00000 -0.00089 0.00008 0.00000 157 4ZZ -0.00025 0.00007 0.00017 -0.00037 0.00001 158 4XY -0.00013 0.00024 0.00138 -0.00051 0.00001 159 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00050 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 61 62 63 64 65 61 3S 0.29872 62 3PX -0.01227 0.04225 63 3PY 0.00712 0.03031 0.07768 64 3PZ -0.00005 -0.00024 0.00014 0.09332 65 4XX -0.01040 0.00097 -0.00648 0.00004 0.00182 66 4YY -0.00598 -0.00148 -0.00188 0.00010 0.00018 67 4ZZ -0.00396 0.00153 0.00786 -0.00013 -0.00076 68 4XY 0.00469 -0.00669 -0.00293 -0.00001 -0.00059 69 4XZ -0.00004 0.00004 -0.00001 0.00053 0.00001 70 4YZ 0.00002 -0.00001 0.00011 0.00970 -0.00001 71 9 H 1S 0.11927 -0.07784 -0.09472 0.00041 0.00044 72 2S 0.03593 -0.05634 -0.06757 0.00029 0.00190 73 3PX 0.00683 -0.00191 -0.00335 0.00001 0.00007 74 3PY 0.00767 -0.00161 -0.00012 0.00002 -0.00036 75 3PZ -0.00003 0.00000 0.00001 0.00348 0.00000 76 10 H 1S 0.11683 0.01241 0.06353 0.10386 -0.00967 77 2S 0.03309 0.00858 0.04619 0.07537 -0.00616 78 3PX -0.00056 0.00191 0.00158 0.00094 0.00004 79 3PY -0.00541 0.00065 0.00077 -0.00352 0.00008 80 3PZ -0.00862 -0.00047 -0.00285 -0.00113 0.00049 81 11 H 1S 0.11683 0.01273 0.06236 -0.10453 -0.00967 82 2S 0.03309 0.00882 0.04534 -0.07586 -0.00616 83 3PX -0.00059 0.00191 0.00156 -0.00095 0.00005 84 3PY -0.00531 0.00065 0.00084 0.00350 0.00008 85 3PZ 0.00868 0.00048 0.00283 -0.00120 -0.00049 86 12 C 1S 0.01101 0.00039 -0.00603 0.00893 0.00045 87 2S -0.01533 0.00016 0.00932 -0.01405 -0.00159 88 2PX 0.05713 0.00816 -0.01735 -0.00392 0.00138 89 2PY -0.03367 -0.01933 0.00049 -0.01834 -0.00275 90 2PZ 0.00338 0.00378 -0.02132 0.00599 0.00245 91 3S -0.00894 0.00543 0.01375 -0.02706 -0.00273 92 3PX 0.02897 0.00493 -0.00944 -0.00563 0.00086 93 3PY -0.01286 -0.00929 -0.00329 -0.00985 -0.00177 94 3PZ -0.00606 -0.00287 -0.01114 0.00345 0.00140 95 4XX 0.00373 0.00103 -0.00158 0.00143 0.00025 96 4YY -0.00064 0.00023 -0.00054 0.00017 0.00031 97 4ZZ -0.00274 -0.00143 0.00157 -0.00061 -0.00031 98 4XY -0.00293 -0.00165 0.00163 -0.00096 -0.00019 99 4XZ -0.00051 0.00123 -0.00070 0.00027 0.00015 100 4YZ 0.00152 0.00045 -0.00044 0.00053 -0.00017 101 13 H 1S 0.03861 0.01423 -0.01056 0.00163 0.00176 102 2S 0.02957 0.01351 -0.01432 0.01040 0.00226 103 3PX -0.00040 -0.00035 -0.00010 0.00015 -0.00003 104 3PY 0.00062 0.00011 -0.00018 -0.00040 -0.00003 105 3PZ -0.00066 -0.00016 -0.00022 0.00012 0.00003 106 14 H 1S -0.01802 -0.00595 -0.00343 -0.00749 -0.00110 107 2S -0.00973 -0.00357 0.00051 0.00094 -0.00106 108 3PX 0.00061 0.00016 -0.00042 -0.00038 0.00004 109 3PY 0.00024 -0.00012 0.00031 0.00034 -0.00006 110 3PZ 0.00102 0.00030 -0.00016 0.00041 0.00008 111 15 H 1S -0.01874 0.00112 0.01068 0.00276 0.00008 112 2S -0.01108 -0.00342 0.00223 0.00296 0.00077 113 3PX -0.00022 0.00054 0.00049 -0.00002 0.00002 114 3PY -0.00121 -0.00037 0.00028 -0.00014 -0.00005 115 3PZ 0.00008 0.00016 -0.00017 0.00008 0.00002 116 16 N 1S 0.02291 -0.00121 0.00071 -0.00001 -0.00494 117 2S -0.05726 0.00300 -0.00168 0.00001 0.01169 118 2PX -0.04353 -0.07945 0.03701 -0.00031 -0.00690 119 2PY 0.02611 0.03524 -0.03734 0.00017 0.01686 120 2PZ -0.00021 -0.00030 0.00017 -0.01676 -0.00014 121 3S -0.09579 0.00658 -0.00221 0.00002 0.01595 122 3PX -0.00298 -0.04434 0.02480 -0.00020 -0.00478 123 3PY 0.00614 0.02372 -0.01759 0.00011 0.01002 124 3PZ -0.00006 -0.00021 0.00011 -0.00386 -0.00008 125 4XX 0.00908 -0.00134 -0.00562 0.00005 0.00029 126 4YY 0.00037 0.00202 0.00423 0.00002 -0.00029 127 4ZZ -0.00465 -0.00118 0.00155 -0.00007 -0.00067 128 4XY -0.00933 -0.00421 -0.00209 -0.00003 0.00027 129 4XZ 0.00008 0.00003 -0.00003 -0.00571 0.00000 130 4YZ -0.00005 -0.00003 0.00000 0.00421 0.00000 131 17 C 1S -0.00176 0.00000 0.00233 0.00001 0.00068 132 2S 0.00915 0.00413 -0.00379 0.00001 -0.00129 133 2PX -0.04446 -0.02651 0.00718 -0.00012 0.00175 134 2PY 0.01100 0.00199 0.00589 0.00000 -0.00045 135 2PZ 0.00005 0.00009 0.00001 0.00465 0.00000 136 3S 0.02738 0.02370 0.00480 0.00002 -0.00089 137 3PX -0.00935 -0.01423 -0.00757 0.00013 0.00010 138 3PY -0.00661 -0.00153 0.00888 -0.00009 0.00045 139 3PZ 0.00003 0.00003 -0.00002 0.00380 0.00000 140 4XX 0.00000 -0.00097 -0.00006 0.00000 0.00014 141 4YY -0.00012 0.00100 0.00003 0.00000 -0.00009 142 4ZZ -0.00048 0.00011 0.00012 0.00000 0.00005 143 4XY 0.00040 -0.00070 0.00010 0.00000 0.00011 144 4XZ 0.00001 0.00001 0.00000 0.00110 0.00000 145 4YZ 0.00000 0.00000 0.00000 -0.00053 0.00000 146 18 N 1S 0.00374 0.00252 -0.00083 0.00002 -0.00002 147 2S -0.00758 -0.00570 0.00134 -0.00003 0.00002 148 2PX 0.02359 0.00750 0.00380 0.00009 0.00001 149 2PY -0.01986 -0.02225 0.00557 -0.00007 0.00119 150 2PZ -0.00002 0.00006 0.00004 0.01065 0.00000 151 3S -0.00314 0.00176 0.00917 -0.00016 0.00020 152 3PX 0.01331 0.00263 0.00035 0.00008 0.00003 153 3PY -0.00815 -0.01177 0.00333 -0.00005 0.00070 154 3PZ -0.00001 0.00005 0.00004 0.00654 0.00000 155 4XX -0.00091 -0.00013 -0.00070 0.00000 -0.00004 156 4YY 0.00011 -0.00061 0.00023 0.00000 0.00002 157 4ZZ 0.00103 0.00050 -0.00018 0.00001 -0.00002 158 4XY 0.00181 0.00153 -0.00035 0.00001 -0.00004 159 4XZ 0.00000 0.00000 0.00000 -0.00060 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00028 0.00000 66 67 68 69 70 66 4YY 0.00056 67 4ZZ 0.00020 0.00136 68 4XY 0.00011 0.00015 0.00163 69 4XZ 0.00000 0.00000 -0.00001 0.00025 70 4YZ 0.00001 0.00000 0.00000 -0.00012 0.00121 71 9 H 1S 0.00089 -0.01005 0.01185 -0.00005 -0.00005 72 2S 0.00146 -0.00619 0.00890 -0.00003 -0.00003 73 3PX -0.00006 -0.00051 0.00021 0.00000 0.00000 74 3PY -0.00011 -0.00008 0.00031 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00002 0.00036 76 10 H 1S -0.00353 0.00474 0.00021 0.00047 0.01132 77 2S -0.00119 0.00477 -0.00010 -0.00006 0.00873 78 3PX -0.00008 0.00007 -0.00033 0.00001 0.00011 79 3PY 0.00010 0.00021 -0.00007 -0.00003 -0.00037 80 3PZ 0.00025 -0.00012 -0.00002 -0.00001 -0.00012 81 11 H 1S -0.00375 0.00496 0.00024 -0.00052 -0.01121 82 2S -0.00136 0.00494 -0.00007 0.00002 -0.00865 83 3PX -0.00008 0.00007 -0.00033 -0.00001 -0.00011 84 3PY 0.00011 0.00020 -0.00007 0.00003 0.00037 85 3PZ -0.00025 0.00012 0.00002 -0.00001 -0.00012 86 12 C 1S -0.00061 -0.00110 -0.00003 -0.00043 0.00106 87 2S 0.00092 0.00199 -0.00006 0.00115 -0.00256 88 2PX -0.00127 -0.00214 0.00039 -0.00113 0.00354 89 2PY 0.00190 0.00267 -0.00171 0.00383 -0.00426 90 2PZ -0.00287 -0.00104 0.00149 -0.00445 0.00416 91 3S -0.00014 0.00313 0.00121 -0.00024 -0.00322 92 3PX -0.00058 -0.00147 -0.00037 -0.00049 0.00136 93 3PY 0.00094 0.00136 0.00003 0.00098 -0.00173 94 3PZ -0.00054 -0.00076 -0.00001 -0.00130 0.00150 95 4XX -0.00017 -0.00031 0.00013 -0.00024 0.00034 96 4YY -0.00016 -0.00014 -0.00007 0.00012 -0.00007 97 4ZZ 0.00030 0.00024 -0.00023 0.00008 -0.00011 98 4XY 0.00003 0.00031 0.00040 -0.00001 -0.00021 99 4XZ 0.00006 -0.00022 -0.00039 0.00005 -0.00003 100 4YZ -0.00013 0.00012 0.00030 -0.00042 0.00037 101 13 H 1S -0.00108 -0.00209 -0.00011 -0.00132 0.00256 102 2S -0.00078 -0.00261 -0.00093 -0.00095 0.00265 103 3PX 0.00002 0.00001 -0.00002 0.00004 -0.00003 104 3PY 0.00001 0.00001 -0.00002 0.00002 0.00000 105 3PZ -0.00003 0.00001 0.00002 -0.00006 0.00006 106 14 H 1S -0.00012 0.00171 0.00022 -0.00080 -0.00008 107 2S -0.00008 0.00130 0.00001 -0.00103 0.00111 108 3PX -0.00001 -0.00004 -0.00001 -0.00002 0.00003 109 3PY 0.00003 0.00002 -0.00002 0.00006 0.00001 110 3PZ -0.00003 -0.00010 0.00002 -0.00005 0.00008 111 15 H 1S -0.00009 0.00072 0.00134 -0.00055 -0.00102 112 2S -0.00029 -0.00013 0.00177 -0.00053 -0.00037 113 3PX -0.00001 0.00002 -0.00002 -0.00003 0.00000 114 3PY 0.00005 0.00006 0.00003 0.00004 -0.00011 115 3PZ -0.00005 0.00001 -0.00001 -0.00006 0.00006 116 16 N 1S 0.00030 0.00307 0.00548 -0.00005 0.00003 117 2S -0.00016 -0.00638 -0.01235 0.00010 -0.00006 118 2PX 0.00008 0.01161 0.02021 -0.00017 0.00012 119 2PY -0.01023 -0.00952 -0.00240 0.00012 -0.00006 120 2PZ -0.00004 0.00020 0.00012 0.01116 -0.00972 121 3S 0.00014 -0.00793 -0.01656 0.00014 -0.00008 122 3PX -0.00052 0.00675 0.01161 -0.00010 0.00007 123 3PY -0.00615 -0.00506 -0.00211 0.00008 -0.00003 124 3PZ -0.00002 0.00011 0.00008 0.00676 -0.00499 125 4XX -0.00020 -0.00070 0.00038 0.00000 0.00000 126 4YY -0.00012 0.00037 0.00013 0.00000 0.00001 127 4ZZ 0.00029 0.00063 0.00019 0.00000 -0.00001 128 4XY 0.00022 0.00012 0.00078 0.00000 0.00000 129 4XZ -0.00001 0.00000 0.00000 -0.00003 -0.00040 130 4YZ 0.00001 -0.00001 0.00000 -0.00022 0.00074 131 17 C 1S -0.00034 -0.00028 0.00095 0.00000 0.00000 132 2S 0.00035 0.00030 -0.00211 0.00001 0.00000 133 2PX -0.00037 -0.00010 0.00351 -0.00002 0.00001 134 2PY -0.00104 -0.00048 -0.00149 0.00001 0.00000 135 2PZ 0.00000 0.00000 0.00000 -0.00022 -0.00021 136 3S -0.00059 -0.00010 -0.00478 0.00002 0.00000 137 3PX 0.00052 -0.00018 0.00214 -0.00001 0.00000 138 3PY -0.00107 -0.00002 -0.00037 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 -0.00016 -0.00022 140 4XX -0.00013 -0.00001 0.00018 0.00000 0.00000 141 4YY 0.00013 0.00002 -0.00012 0.00000 0.00000 142 4ZZ -0.00001 -0.00002 0.00002 0.00000 0.00000 143 4XY -0.00012 -0.00003 0.00015 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00005 145 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00003 146 18 N 1S -0.00010 -0.00018 -0.00018 0.00000 0.00000 147 2S 0.00025 0.00037 0.00047 -0.00001 0.00001 148 2PX -0.00110 -0.00037 -0.00075 0.00001 0.00000 149 2PY -0.00144 -0.00036 0.00231 -0.00001 0.00001 150 2PZ 0.00000 0.00001 0.00000 -0.00013 -0.00049 151 3S -0.00043 0.00054 -0.00022 -0.00001 0.00000 152 3PX -0.00051 -0.00028 -0.00032 0.00000 0.00000 153 3PY -0.00094 -0.00023 0.00136 -0.00001 0.00001 154 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00026 155 4XX 0.00012 0.00003 0.00002 0.00000 0.00000 156 4YY -0.00008 -0.00004 0.00004 0.00000 0.00000 157 4ZZ -0.00001 -0.00002 -0.00005 0.00000 0.00000 158 4XY 0.00005 0.00000 -0.00013 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00001 0.00002 160 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 71 72 73 74 75 71 9 H 1S 0.21330 72 2S 0.13582 0.09541 73 3PX 0.00763 0.00425 0.00035 74 3PY 0.00480 0.00222 0.00020 0.00025 75 3PZ -0.00001 -0.00001 0.00000 0.00000 0.00013 76 10 H 1S -0.02164 -0.03404 0.00010 0.00311 0.00388 77 2S -0.03526 -0.03037 -0.00122 0.00105 0.00282 78 3PX -0.00368 -0.00270 -0.00009 -0.00007 0.00004 79 3PY -0.00347 -0.00152 -0.00018 -0.00015 -0.00013 80 3PZ -0.00044 0.00109 -0.00010 -0.00022 -0.00004 81 11 H 1S -0.02164 -0.03405 0.00012 0.00307 -0.00392 82 2S -0.03525 -0.03038 -0.00121 0.00102 -0.00284 83 3PX -0.00368 -0.00270 -0.00009 -0.00007 -0.00004 84 3PY -0.00346 -0.00153 -0.00018 -0.00015 0.00013 85 3PZ 0.00047 -0.00108 0.00010 0.00023 -0.00005 86 12 C 1S 0.00373 0.00089 0.00020 0.00018 -0.00013 87 2S -0.00853 -0.00383 -0.00053 -0.00019 -0.00009 88 2PX 0.01338 -0.00199 0.00044 0.00083 -0.00031 89 2PY -0.00323 -0.00909 -0.00065 0.00078 -0.00077 90 2PZ 0.00986 0.00562 0.00054 -0.00015 0.00023 91 3S -0.01745 -0.01005 -0.00098 -0.00024 -0.00062 92 3PX 0.00757 -0.00088 0.00041 0.00040 -0.00029 93 3PY 0.00285 -0.00128 -0.00021 0.00036 -0.00043 94 3PZ 0.00766 0.00484 0.00032 -0.00003 0.00013 95 4XX 0.00174 0.00114 0.00011 -0.00001 0.00005 96 4YY -0.00011 0.00010 0.00003 -0.00003 0.00000 97 4ZZ -0.00109 -0.00105 -0.00008 0.00005 -0.00004 98 4XY 0.00013 0.00126 -0.00007 0.00000 -0.00003 99 4XZ -0.00077 -0.00086 0.00005 -0.00006 0.00001 100 4YZ 0.00030 0.00013 0.00000 0.00001 0.00002 101 13 H 1S 0.00540 -0.00087 0.00049 0.00002 0.00015 102 2S 0.00577 -0.00065 0.00065 -0.00015 0.00038 103 3PX 0.00007 -0.00006 0.00000 0.00001 -0.00001 104 3PY 0.00002 -0.00025 0.00000 0.00001 -0.00001 105 3PZ 0.00008 0.00013 0.00000 -0.00001 0.00001 106 14 H 1S -0.00143 -0.00307 -0.00029 0.00017 -0.00015 107 2S -0.00343 -0.00438 -0.00027 0.00019 0.00006 108 3PX 0.00016 -0.00005 0.00000 0.00000 -0.00002 109 3PY -0.00015 -0.00021 -0.00001 0.00002 0.00000 110 3PZ 0.00026 0.00025 0.00002 -0.00001 0.00000 111 15 H 1S -0.00400 0.00740 -0.00009 -0.00070 0.00038 112 2S 0.00695 0.01306 0.00024 -0.00039 0.00024 113 3PX -0.00074 -0.00030 -0.00002 -0.00003 0.00001 114 3PY 0.00009 0.00031 0.00000 -0.00001 0.00001 115 3PZ -0.00021 -0.00027 0.00000 0.00000 0.00000 116 16 N 1S 0.00787 0.00571 -0.00057 0.00031 0.00000 117 2S -0.02048 -0.01359 0.00076 -0.00082 0.00001 118 2PX 0.04041 0.05886 -0.00312 0.00207 -0.00002 119 2PY 0.00273 0.00738 0.00213 -0.00143 0.00001 120 2PZ 0.00005 0.00005 -0.00002 0.00001 -0.00037 121 3S -0.04089 -0.02428 0.00019 -0.00177 0.00001 122 3PX 0.02554 0.03165 -0.00157 0.00169 -0.00001 123 3PY -0.00967 -0.00287 0.00080 -0.00108 0.00001 124 3PZ 0.00010 0.00007 -0.00001 0.00001 -0.00002 125 4XX 0.00915 0.00522 0.00042 0.00017 0.00000 126 4YY -0.00461 -0.00248 -0.00018 -0.00006 0.00000 127 4ZZ -0.00222 -0.00142 -0.00021 -0.00001 0.00000 128 4XY 0.00366 0.00510 -0.00006 -0.00010 0.00000 129 4XZ 0.00000 -0.00002 0.00000 0.00000 -0.00021 130 4YZ 0.00002 0.00001 0.00000 0.00000 0.00014 131 17 C 1S 0.00512 0.00857 -0.00010 0.00019 0.00000 132 2S -0.01073 -0.01619 0.00016 -0.00030 0.00000 133 2PX 0.01540 0.02267 -0.00037 0.00034 0.00000 134 2PY -0.00615 -0.00613 0.00000 0.00031 0.00000 135 2PZ 0.00001 0.00004 0.00000 0.00000 0.00014 136 3S -0.03173 -0.03398 -0.00013 -0.00048 0.00000 137 3PX 0.02125 0.01926 0.00020 0.00043 0.00000 138 3PY -0.00845 -0.00401 -0.00028 0.00000 0.00000 139 3PZ 0.00004 0.00004 0.00000 0.00000 0.00010 140 4XX 0.00105 0.00113 0.00002 0.00003 0.00000 141 4YY -0.00074 -0.00066 -0.00001 -0.00003 0.00000 142 4ZZ 0.00011 0.00039 -0.00001 0.00000 0.00000 143 4XY 0.00097 0.00107 0.00000 0.00004 0.00000 144 4XZ -0.00001 -0.00001 0.00000 0.00000 0.00003 145 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 146 18 N 1S -0.00068 -0.00031 0.00001 0.00002 0.00000 147 2S 0.00256 0.00160 0.00001 -0.00002 0.00000 148 2PX -0.00089 -0.00145 0.00011 0.00035 0.00000 149 2PY 0.01189 0.01519 -0.00012 0.00054 0.00000 150 2PZ 0.00000 0.00003 0.00000 0.00000 0.00028 151 3S -0.00855 -0.00635 -0.00016 -0.00020 0.00000 152 3PX 0.00191 0.00047 0.00012 0.00024 0.00000 153 3PY 0.00689 0.00853 -0.00003 0.00032 0.00000 154 3PZ -0.00003 -0.00001 0.00000 0.00000 0.00017 155 4XX 0.00011 -0.00006 0.00000 -0.00003 0.00000 156 4YY 0.00049 0.00054 0.00000 0.00004 0.00000 157 4ZZ 0.00000 -0.00009 0.00001 0.00001 0.00000 158 4XY -0.00059 -0.00077 0.00001 -0.00002 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 77 78 79 80 76 10 H 1S 0.21387 77 2S 0.13821 0.09941 78 3PX 0.00193 0.00141 0.00011 79 3PY -0.00548 -0.00301 -0.00001 0.00026 80 3PZ -0.00685 -0.00349 -0.00005 0.00018 0.00037 81 11 H 1S -0.02273 -0.03609 -0.00029 0.00245 -0.00429 82 2S -0.03609 -0.03172 -0.00028 0.00278 -0.00165 83 3PX -0.00031 -0.00028 0.00008 0.00006 -0.00002 84 3PY 0.00249 0.00280 0.00006 -0.00001 0.00009 85 3PZ 0.00426 0.00162 0.00003 -0.00009 -0.00034 86 12 C 1S 0.00375 0.00079 0.00006 -0.00005 -0.00028 87 2S -0.00849 -0.00368 -0.00017 0.00042 0.00032 88 2PX 0.00629 0.00336 0.00015 -0.00047 -0.00019 89 2PY -0.01568 -0.00115 -0.00014 0.00032 0.00070 90 2PZ 0.00151 0.01064 0.00065 -0.00089 0.00092 91 3S -0.01877 -0.01096 -0.00022 0.00112 0.00033 92 3PX -0.00099 -0.00177 0.00010 -0.00021 -0.00010 93 3PY -0.01075 -0.00228 -0.00022 0.00023 0.00049 94 3PZ -0.00203 0.00348 0.00015 -0.00041 0.00055 95 4XX 0.00086 -0.00013 0.00001 -0.00007 -0.00003 96 4YY -0.00050 -0.00068 0.00003 -0.00002 0.00001 97 4ZZ 0.00021 0.00104 -0.00002 0.00005 -0.00001 98 4XY -0.00079 -0.00027 -0.00008 0.00010 0.00000 99 4XZ -0.00075 -0.00075 0.00006 -0.00002 0.00003 100 4YZ 0.00124 0.00161 0.00003 -0.00004 0.00002 101 13 H 1S 0.00531 -0.00032 0.00025 -0.00043 -0.00015 102 2S 0.00711 0.00082 0.00038 -0.00067 -0.00003 103 3PX -0.00002 0.00006 0.00000 0.00000 0.00000 104 3PY -0.00009 0.00002 0.00000 0.00000 0.00001 105 3PZ 0.00000 0.00028 0.00001 -0.00001 0.00002 106 14 H 1S -0.00397 0.00786 0.00021 -0.00016 0.00074 107 2S 0.00744 0.01373 0.00031 -0.00031 0.00028 108 3PX -0.00043 -0.00025 0.00000 0.00001 0.00002 109 3PY 0.00063 0.00037 0.00000 0.00000 -0.00003 110 3PZ 0.00013 -0.00027 0.00000 0.00000 -0.00002 111 15 H 1S -0.00127 -0.00385 -0.00022 0.00029 -0.00007 112 2S -0.00309 -0.00476 -0.00034 0.00012 0.00001 113 3PX 0.00010 -0.00001 0.00001 0.00001 0.00000 114 3PY -0.00029 -0.00015 -0.00002 0.00001 0.00001 115 3PZ 0.00018 0.00031 0.00002 -0.00001 0.00001 116 16 N 1S 0.00727 0.00503 -0.00056 0.00033 0.00002 117 2S -0.01925 -0.01208 0.00102 -0.00040 0.00029 118 2PX 0.02533 0.03332 -0.00359 0.00175 -0.00020 119 2PY -0.02831 -0.04226 0.00173 -0.00120 0.00023 120 2PZ -0.02177 -0.03399 -0.00022 0.00028 -0.00012 121 3S -0.03640 -0.02065 0.00134 0.00006 0.00115 122 3PX 0.02439 0.02257 -0.00203 0.00071 -0.00078 123 3PY -0.01672 -0.02346 0.00121 -0.00054 0.00026 124 3PZ -0.00543 -0.01414 0.00000 -0.00008 -0.00015 125 4XX -0.00137 -0.00281 -0.00010 -0.00020 -0.00004 126 4YY 0.00286 0.00172 0.00008 0.00007 -0.00013 127 4ZZ 0.00051 0.00210 -0.00003 0.00010 0.00008 128 4XY -0.00413 -0.00125 -0.00019 0.00013 0.00028 129 4XZ -0.00543 -0.00344 -0.00004 0.00020 0.00006 130 4YZ 0.00522 0.00460 0.00008 -0.00016 -0.00003 131 17 C 1S -0.00216 -0.00099 -0.00026 0.00000 0.00013 132 2S 0.00356 0.00147 0.00040 -0.00005 -0.00023 133 2PX -0.00455 -0.00106 -0.00036 0.00018 0.00024 134 2PY 0.00207 -0.00269 -0.00005 -0.00021 -0.00029 135 2PZ 0.00039 -0.00491 -0.00024 -0.00005 0.00000 136 3S 0.01045 0.00263 0.00104 -0.00014 -0.00071 137 3PX -0.00968 -0.00435 -0.00079 -0.00002 0.00059 138 3PY 0.00333 0.00017 0.00016 0.00001 -0.00027 139 3PZ 0.00038 -0.00341 -0.00021 -0.00005 -0.00002 140 4XX -0.00014 -0.00030 -0.00005 -0.00001 0.00000 141 4YY -0.00006 0.00024 0.00003 0.00001 0.00002 142 4ZZ -0.00025 -0.00007 -0.00001 0.00000 0.00002 143 4XY -0.00007 -0.00030 -0.00004 -0.00001 -0.00001 144 4XZ 0.00038 -0.00035 -0.00003 -0.00003 -0.00001 145 4YZ -0.00019 0.00021 0.00002 0.00001 0.00001 146 18 N 1S -0.00010 -0.00001 0.00002 -0.00002 -0.00003 147 2S -0.00023 -0.00015 -0.00009 0.00002 0.00010 148 2PX 0.00123 -0.00357 -0.00031 -0.00026 -0.00016 149 2PY -0.00136 -0.00322 -0.00043 -0.00006 -0.00013 150 2PZ 0.00288 -0.00608 -0.00041 -0.00021 -0.00008 151 3S 0.00562 0.00189 0.00021 0.00003 -0.00024 152 3PX -0.00024 -0.00257 -0.00022 -0.00016 -0.00004 153 3PY 0.00020 -0.00165 -0.00024 -0.00006 -0.00014 154 3PZ 0.00216 -0.00303 -0.00022 -0.00014 -0.00005 155 4XX -0.00017 0.00026 0.00002 0.00002 0.00002 156 4YY -0.00007 -0.00025 -0.00003 -0.00001 -0.00001 157 4ZZ -0.00007 -0.00010 -0.00001 -0.00001 0.00000 158 4XY 0.00002 0.00004 0.00002 0.00000 0.00001 159 4XZ -0.00018 0.00034 0.00002 0.00001 0.00000 160 4YZ 0.00005 -0.00021 -0.00001 0.00000 0.00000 81 82 83 84 85 81 11 H 1S 0.21387 82 2S 0.13821 0.09941 83 3PX 0.00191 0.00140 0.00011 84 3PY -0.00541 -0.00297 -0.00001 0.00025 85 3PZ 0.00691 0.00352 0.00005 -0.00018 0.00037 86 12 C 1S -0.00742 -0.00682 -0.00017 0.00007 0.00004 87 2S 0.01689 0.01755 0.00031 -0.00019 0.00002 88 2PX -0.01539 -0.03138 0.00018 -0.00033 0.00000 89 2PY 0.02351 0.03524 -0.00033 -0.00017 0.00001 90 2PZ -0.02220 -0.02704 -0.00006 -0.00001 -0.00035 91 3S 0.03765 0.03079 0.00075 -0.00067 0.00032 92 3PX -0.00395 -0.01337 0.00017 -0.00040 0.00009 93 3PY 0.01146 0.01635 -0.00017 -0.00019 -0.00009 94 3PZ -0.01393 -0.01233 -0.00021 0.00007 -0.00035 95 4XX -0.00244 -0.00321 0.00001 -0.00001 -0.00002 96 4YY -0.00058 -0.00036 0.00001 -0.00001 -0.00001 97 4ZZ 0.00174 0.00234 -0.00003 0.00002 0.00004 98 4XY 0.00246 0.00267 -0.00006 0.00000 0.00003 99 4XZ -0.00102 -0.00063 0.00006 -0.00001 -0.00003 100 4YZ -0.00057 -0.00136 -0.00001 0.00002 0.00002 101 13 H 1S -0.01585 -0.02693 0.00045 -0.00018 -0.00013 102 2S -0.02534 -0.02941 0.00035 0.00009 -0.00038 103 3PX 0.00013 0.00042 -0.00001 0.00000 0.00000 104 3PY 0.00019 -0.00001 0.00001 -0.00001 0.00000 105 3PZ -0.00042 -0.00032 -0.00001 0.00001 -0.00001 106 14 H 1S 0.00526 0.00724 -0.00010 -0.00003 -0.00006 107 2S -0.00061 0.00019 -0.00016 0.00023 0.00011 108 3PX -0.00014 -0.00039 0.00001 -0.00001 -0.00001 109 3PY 0.00002 0.00012 -0.00001 0.00001 0.00001 110 3PZ -0.00048 -0.00070 0.00000 0.00000 0.00000 111 15 H 1S 0.00520 0.00768 0.00003 0.00010 0.00002 112 2S -0.00069 0.00106 -0.00024 0.00000 -0.00007 113 3PX 0.00009 -0.00003 0.00002 0.00001 0.00000 114 3PY 0.00045 0.00078 -0.00001 0.00000 0.00000 115 3PZ -0.00020 -0.00029 0.00001 0.00000 0.00000 116 16 N 1S 0.00727 0.00503 -0.00056 0.00033 -0.00002 117 2S -0.01925 -0.01208 0.00102 -0.00040 -0.00028 118 2PX 0.02526 0.03320 -0.00360 0.00176 0.00017 119 2PY -0.02806 -0.04187 0.00173 -0.00121 -0.00022 120 2PZ 0.02216 0.03457 0.00019 -0.00026 -0.00011 121 3S -0.03639 -0.02065 0.00134 0.00004 -0.00115 122 3PX 0.02437 0.02253 -0.00204 0.00071 0.00076 123 3PY -0.01666 -0.02330 0.00121 -0.00054 -0.00025 124 3PZ 0.00570 0.01448 -0.00002 0.00009 -0.00014 125 4XX -0.00140 -0.00283 -0.00010 -0.00020 0.00004 126 4YY 0.00275 0.00163 0.00008 0.00008 0.00013 127 4ZZ 0.00065 0.00221 -0.00003 0.00009 -0.00008 128 4XY -0.00405 -0.00120 -0.00019 0.00012 -0.00028 129 4XZ 0.00547 0.00344 0.00004 -0.00020 0.00007 130 4YZ -0.00526 -0.00460 -0.00009 0.00016 -0.00004 131 17 C 1S -0.00217 -0.00098 -0.00026 -0.00001 -0.00014 132 2S 0.00356 0.00145 0.00040 -0.00004 0.00023 133 2PX -0.00455 -0.00110 -0.00036 0.00018 -0.00024 134 2PY 0.00207 -0.00263 -0.00005 -0.00021 0.00029 135 2PZ -0.00042 0.00493 0.00024 0.00005 -0.00001 136 3S 0.01043 0.00262 0.00104 -0.00013 0.00071 137 3PX -0.00985 -0.00440 -0.00079 -0.00002 -0.00059 138 3PY 0.00341 0.00023 0.00016 0.00001 0.00028 139 3PZ -0.00042 0.00342 0.00020 0.00005 -0.00002 140 4XX -0.00015 -0.00030 -0.00005 -0.00001 0.00000 141 4YY -0.00006 0.00024 0.00003 0.00001 -0.00002 142 4ZZ -0.00025 -0.00007 -0.00001 0.00000 -0.00002 143 4XY -0.00008 -0.00030 -0.00004 -0.00001 0.00001 144 4XZ -0.00038 0.00036 0.00004 0.00003 -0.00001 145 4YZ 0.00019 -0.00021 -0.00002 -0.00001 0.00001 146 18 N 1S -0.00010 0.00001 0.00002 -0.00001 0.00003 147 2S -0.00024 -0.00020 -0.00009 0.00002 -0.00010 148 2PX 0.00119 -0.00347 -0.00031 -0.00025 0.00016 149 2PY -0.00137 -0.00323 -0.00043 -0.00005 0.00012 150 2PZ -0.00291 0.00614 0.00041 0.00021 -0.00008 151 3S 0.00580 0.00196 0.00022 0.00003 0.00024 152 3PX -0.00032 -0.00255 -0.00022 -0.00016 0.00004 153 3PY 0.00022 -0.00164 -0.00024 -0.00005 0.00014 154 3PZ -0.00215 0.00308 0.00022 0.00014 -0.00005 155 4XX -0.00017 0.00025 0.00002 0.00002 -0.00002 156 4YY -0.00008 -0.00025 -0.00003 -0.00001 0.00001 157 4ZZ -0.00008 -0.00010 -0.00001 -0.00001 0.00000 158 4XY 0.00002 0.00004 0.00002 0.00000 -0.00001 159 4XZ 0.00018 -0.00034 -0.00002 -0.00001 0.00000 160 4YZ -0.00005 0.00021 0.00001 0.00000 0.00000 86 87 88 89 90 86 12 C 1S 2.05266 87 2S -0.05908 0.31529 88 2PX -0.00172 0.00180 0.44341 89 2PY 0.01110 -0.01876 0.00123 0.39331 90 2PZ -0.01494 0.02478 -0.00468 0.06741 0.34144 91 3S -0.17873 0.28910 0.01424 -0.05138 0.06714 92 3PX -0.00122 0.00207 0.20967 0.00126 -0.00475 93 3PY 0.00116 -0.00470 -0.00193 0.16515 0.05669 94 3PZ -0.00145 0.00604 -0.00460 0.05547 0.11802 95 4XX -0.01417 -0.00749 0.00507 -0.01868 -0.00110 96 4YY -0.01402 -0.00792 -0.00379 0.00404 0.00107 97 4ZZ -0.01386 -0.00845 -0.00201 0.01790 -0.00434 98 4XY -0.00002 0.00014 -0.01950 -0.00448 -0.00077 99 4XZ 0.00003 -0.00009 -0.00395 -0.00076 -0.00239 100 4YZ -0.00013 0.00057 -0.00075 -0.00155 0.02261 101 13 H 1S -0.05907 0.11462 0.24054 -0.12900 -0.01005 102 2S -0.00989 0.02844 0.16014 -0.08617 -0.00905 103 3PX 0.00511 -0.00943 -0.00408 0.00644 0.00008 104 3PY -0.00260 0.00490 0.00730 0.00243 0.00122 105 3PZ -0.00037 0.00049 -0.00139 0.00213 0.00544 106 14 H 1S -0.05840 0.11388 -0.01960 0.17020 0.21186 107 2S -0.01063 0.03017 -0.01364 0.12571 0.15329 108 3PX -0.00042 0.00074 0.00749 0.00061 0.00062 109 3PY 0.00369 -0.00660 0.00058 0.00208 -0.00442 110 3PZ 0.00437 -0.00818 0.00078 -0.00682 -0.00525 111 15 H 1S -0.05865 0.11508 -0.21140 -0.17110 -0.01577 112 2S -0.01118 0.03177 -0.15235 -0.12147 -0.01344 113 3PX -0.00449 0.00821 -0.00098 -0.00703 -0.00053 114 3PY -0.00353 0.00661 -0.00817 -0.00030 0.00100 115 3PZ -0.00048 0.00068 0.00094 0.00234 0.00554 116 16 N 1S 0.00659 -0.01091 0.00151 -0.02956 0.04288 117 2S -0.00961 0.01523 -0.00421 0.06573 -0.09384 118 2PX -0.00342 0.00735 0.00356 0.01116 -0.01606 119 2PY 0.03126 -0.06351 0.01236 -0.10917 0.15841 120 2PZ -0.04596 0.09320 -0.01419 0.15993 -0.22897 121 3S 0.00584 -0.01504 0.00513 0.08477 -0.13357 122 3PX -0.00125 0.00276 0.01871 0.00644 -0.01162 123 3PY 0.01179 -0.02564 0.01382 -0.05596 0.10105 124 3PZ -0.01863 0.03963 -0.00611 0.10309 -0.13423 125 4XX 0.00264 -0.00515 0.00206 -0.00504 0.00405 126 4YY -0.00039 0.00038 -0.00097 -0.00994 -0.00325 127 4ZZ -0.00394 0.00685 -0.00135 0.01129 0.00498 128 4XY 0.00039 -0.00068 -0.00967 -0.00054 0.00087 129 4XZ -0.00060 0.00108 0.01038 0.00107 -0.00109 130 4YZ 0.00526 -0.00953 0.00095 0.00107 0.00895 131 17 C 1S -0.00143 0.00267 0.00314 0.00146 -0.00227 132 2S 0.00262 -0.00566 -0.01245 -0.00114 0.00608 133 2PX -0.00397 0.00930 0.01445 0.00383 -0.00858 134 2PY -0.00286 0.00588 0.01444 -0.00601 0.00236 135 2PZ 0.00272 -0.00778 -0.01147 -0.00014 -0.00003 136 3S 0.00115 -0.00465 0.01678 -0.01404 0.00001 137 3PX -0.00420 0.00989 0.00261 0.02089 0.00559 138 3PY -0.00147 0.00198 0.00313 -0.01330 0.00104 139 3PZ -0.00050 -0.00090 -0.00461 0.00061 -0.00148 140 4XX 0.00003 -0.00032 -0.00072 -0.00135 0.00095 141 4YY -0.00019 0.00036 -0.00013 0.00125 -0.00092 142 4ZZ -0.00047 0.00064 0.00018 0.00074 0.00032 143 4XY -0.00032 0.00047 0.00180 -0.00098 0.00032 144 4XZ 0.00012 -0.00013 -0.00172 0.00116 -0.00030 145 4YZ 0.00017 -0.00053 -0.00093 -0.00093 0.00065 146 18 N 1S -0.00028 -0.00040 0.00159 -0.00041 0.00020 147 2S 0.00056 0.00109 -0.00353 0.00258 -0.00030 148 2PX -0.00212 0.00481 0.01326 -0.00858 0.00464 149 2PY -0.00397 0.00761 0.01840 -0.00990 0.00147 150 2PZ 0.00175 -0.00549 -0.01866 0.00864 -0.00357 151 3S 0.00248 -0.00389 -0.01048 -0.01592 -0.00255 152 3PX -0.00116 0.00328 0.01136 -0.00150 0.00268 153 3PY -0.00118 0.00244 0.00988 -0.00910 0.00038 154 3PZ 0.00117 -0.00339 -0.01108 0.00653 -0.00177 155 4XX 0.00024 -0.00051 -0.00145 0.00092 -0.00007 156 4YY -0.00014 0.00049 0.00160 -0.00025 -0.00002 157 4ZZ 0.00008 -0.00001 0.00018 0.00023 0.00019 158 4XY 0.00015 -0.00036 -0.00064 0.00012 0.00012 159 4XZ -0.00014 0.00050 0.00093 -0.00028 0.00010 160 4YZ 0.00015 -0.00035 -0.00093 0.00022 0.00000 91 92 93 94 95 91 3S 0.30465 92 3PX 0.00779 0.10069 93 3PY -0.01062 -0.00124 0.07607 94 3PZ 0.01185 -0.00283 0.03114 0.04598 95 4XX -0.00347 0.00231 -0.00750 -0.00213 0.00136 96 4YY -0.00675 -0.00179 0.00132 0.00066 0.00012 97 4ZZ -0.01028 -0.00092 0.00684 0.00063 -0.00072 98 4XY 0.00007 -0.00942 -0.00180 -0.00049 -0.00005 99 4XZ -0.00062 -0.00154 -0.00047 -0.00080 0.00001 100 4YZ 0.00483 -0.00059 0.00174 0.00701 0.00024 101 13 H 1S 0.12460 0.11420 -0.05346 -0.01643 0.00654 102 2S 0.03432 0.07511 -0.03369 -0.01188 0.00578 103 3PX -0.00949 -0.00198 0.00271 0.00058 -0.00013 104 3PY 0.00454 0.00345 0.00119 0.00052 -0.00014 105 3PZ 0.00108 -0.00065 0.00127 0.00201 -0.00010 106 14 H 1S 0.11610 -0.01008 0.08789 0.08443 -0.00996 107 2S 0.03207 -0.00741 0.06356 0.06226 -0.00629 108 3PX 0.00093 0.00355 0.00027 0.00020 0.00004 109 3PY -0.00696 0.00028 0.00041 -0.00129 0.00003 110 3PZ -0.00744 0.00035 -0.00320 -0.00232 0.00051 111 15 H 1S 0.11589 -0.10018 -0.06972 -0.01844 0.00308 112 2S 0.03323 -0.07235 -0.04974 -0.01318 0.00337 113 3PX 0.00820 -0.00045 -0.00288 -0.00077 0.00013 114 3PY 0.00595 -0.00385 0.00003 0.00037 -0.00024 115 3PZ 0.00129 0.00039 0.00141 0.00201 -0.00008 116 16 N 1S 0.02197 -0.00051 -0.00016 0.00141 0.00303 117 2S -0.05450 0.00081 0.00091 -0.00307 -0.00638 118 2PX 0.00467 -0.01442 -0.00005 -0.00211 -0.00272 119 2PY -0.02326 0.00506 -0.04623 0.03895 0.00998 120 2PZ 0.03929 -0.00249 0.04011 -0.07252 -0.01064 121 3S -0.09906 0.00682 -0.00239 -0.00722 -0.00757 122 3PX 0.00127 -0.00076 -0.00060 -0.00185 -0.00136 123 3PY 0.00100 0.00652 -0.02424 0.02623 0.00519 124 3PZ 0.00517 -0.00048 0.02547 -0.04109 -0.00635 125 4XX -0.00409 0.00095 -0.00160 0.00086 0.00060 126 4YY 0.00136 -0.00050 -0.00449 -0.00258 0.00038 127 4ZZ 0.00821 -0.00071 0.00602 0.00210 -0.00069 128 4XY -0.00119 -0.00485 -0.00012 0.00049 -0.00009 129 4XZ 0.00142 0.00551 0.00036 -0.00045 0.00002 130 4YZ -0.00994 0.00034 0.00074 0.00372 0.00019 131 17 C 1S 0.00303 0.00306 0.00159 -0.00099 -0.00072 132 2S -0.00513 -0.00641 -0.00113 0.00324 0.00111 133 2PX 0.02405 0.00988 -0.00806 -0.00525 -0.00169 134 2PY 0.02631 0.01508 -0.01804 0.00614 -0.00062 135 2PZ -0.00641 -0.00463 0.01961 -0.00350 0.00057 136 3S -0.00182 0.00937 -0.00700 -0.00031 0.00192 137 3PX 0.01508 0.00376 0.00576 0.00613 -0.00181 138 3PY 0.01493 0.00529 -0.01512 0.00077 0.00001 139 3PZ 0.00199 -0.00209 0.01222 -0.00296 0.00026 140 4XX -0.00045 -0.00052 -0.00123 0.00068 0.00002 141 4YY -0.00047 -0.00020 0.00127 -0.00053 -0.00005 142 4ZZ 0.00092 0.00027 0.00035 0.00014 -0.00008 143 4XY 0.00141 0.00117 -0.00099 0.00028 0.00000 144 4XZ 0.00070 -0.00101 0.00166 -0.00035 -0.00004 145 4YZ -0.00099 -0.00039 -0.00109 0.00039 0.00003 146 18 N 1S 0.00518 0.00352 -0.00132 0.00008 0.00015 147 2S -0.01009 -0.00713 0.00364 0.00016 -0.00048 148 2PX 0.00692 0.00831 -0.00954 0.00682 -0.00049 149 2PY 0.03459 0.01639 -0.02332 0.00292 -0.00074 150 2PZ 0.00006 -0.00929 0.02672 -0.00553 0.00013 151 3S -0.01968 -0.01272 -0.00354 -0.00266 0.00031 152 3PX 0.00432 0.00644 -0.00381 0.00421 -0.00036 153 3PY 0.01668 0.00862 -0.01430 0.00121 -0.00017 154 3PZ -0.00032 -0.00563 0.01514 -0.00282 -0.00002 155 4XX -0.00099 -0.00088 0.00123 -0.00040 0.00007 156 4YY 0.00213 0.00138 -0.00124 0.00031 -0.00006 157 4ZZ 0.00013 0.00026 0.00008 0.00023 -0.00001 158 4XY -0.00201 -0.00075 0.00110 0.00000 0.00005 159 4XZ 0.00025 0.00043 -0.00165 0.00032 -0.00003 160 4YZ -0.00024 -0.00044 0.00083 -0.00012 0.00001 96 97 98 99 100 96 4YY 0.00058 97 4ZZ 0.00028 0.00166 98 4XY 0.00014 -0.00010 0.00114 99 4XZ 0.00001 0.00002 -0.00001 0.00024 100 4YZ -0.00010 -0.00048 0.00004 -0.00016 0.00177 101 13 H 1S -0.00562 -0.00974 -0.00963 -0.00153 0.00049 102 2S -0.00272 -0.00577 -0.00700 -0.00056 0.00030 103 3PX 0.00029 0.00051 0.00011 0.00003 -0.00004 104 3PY -0.00015 -0.00004 -0.00035 -0.00007 0.00002 105 3PZ 0.00004 0.00000 0.00004 -0.00003 0.00034 106 14 H 1S -0.00074 0.00229 -0.00112 -0.00144 0.01183 107 2S 0.00025 0.00348 -0.00086 -0.00109 0.00899 108 3PX -0.00007 -0.00003 -0.00034 -0.00006 0.00002 109 3PY 0.00014 0.00032 -0.00005 0.00002 -0.00030 110 3PZ 0.00010 -0.00007 0.00004 0.00003 -0.00022 111 15 H 1S -0.00202 -0.00949 0.01166 0.00178 0.00110 112 2S -0.00009 -0.00596 0.00880 0.00100 0.00062 113 3PX -0.00023 -0.00048 0.00012 0.00002 0.00003 114 3PY -0.00008 -0.00012 0.00037 0.00006 0.00005 115 3PZ 0.00001 -0.00001 -0.00008 -0.00005 0.00034 116 16 N 1S -0.00040 -0.00429 0.00044 -0.00060 0.00584 117 2S 0.00144 0.01020 -0.00100 0.00138 -0.01313 118 2PX 0.00060 0.00161 0.00977 -0.00961 -0.00141 119 2PY 0.00920 -0.01630 0.00064 -0.00120 0.00686 120 2PZ 0.00391 0.00199 -0.00140 0.00192 -0.02072 121 3S 0.00246 0.01405 -0.00176 0.00174 -0.01774 122 3PX 0.00020 0.00097 0.00489 -0.00582 -0.00102 123 3PY 0.00530 -0.00956 -0.00009 -0.00079 0.00432 124 3PZ 0.00281 0.00187 -0.00108 0.00112 -0.01222 125 4XX 0.00021 -0.00059 -0.00009 0.00000 0.00028 126 4YY -0.00010 -0.00041 0.00021 -0.00002 0.00009 127 4ZZ -0.00023 0.00039 -0.00004 -0.00006 0.00037 128 4XY 0.00018 -0.00004 0.00078 -0.00018 0.00002 129 4XZ -0.00007 -0.00003 -0.00032 -0.00009 -0.00011 130 4YZ 0.00013 0.00031 -0.00005 -0.00008 0.00070 131 17 C 1S -0.00012 0.00012 -0.00015 -0.00023 -0.00023 132 2S 0.00007 -0.00043 0.00031 0.00056 0.00039 133 2PX 0.00048 0.00133 0.00025 -0.00108 -0.00074 134 2PY 0.00015 -0.00011 -0.00111 0.00046 -0.00034 135 2PZ -0.00015 -0.00002 0.00104 -0.00013 -0.00017 136 3S -0.00043 -0.00120 -0.00184 0.00098 0.00012 137 3PX -0.00013 0.00105 0.00005 -0.00046 -0.00009 138 3PY 0.00057 -0.00051 0.00012 -0.00008 -0.00019 139 3PZ -0.00026 -0.00004 0.00034 -0.00005 -0.00018 140 4XX 0.00015 -0.00011 0.00020 -0.00012 -0.00005 141 4YY -0.00011 0.00011 -0.00011 0.00010 0.00003 142 4ZZ -0.00001 0.00002 -0.00004 0.00000 0.00001 143 4XY 0.00003 -0.00009 0.00001 -0.00012 -0.00005 144 4XZ -0.00003 0.00006 0.00000 0.00002 -0.00002 145 4YZ 0.00004 -0.00002 0.00008 0.00000 0.00006 146 18 N 1S -0.00022 -0.00029 -0.00022 0.00003 0.00002 147 2S 0.00041 0.00067 0.00045 -0.00009 -0.00007 148 2PX 0.00027 -0.00056 -0.00069 0.00006 -0.00027 149 2PY 0.00087 -0.00018 0.00035 -0.00119 -0.00074 150 2PZ -0.00029 0.00036 0.00079 0.00001 -0.00045 151 3S 0.00087 -0.00011 0.00095 0.00011 -0.00001 152 3PX 0.00007 -0.00016 -0.00059 -0.00005 -0.00021 153 3PY 0.00056 -0.00032 0.00033 -0.00073 -0.00044 154 3PZ -0.00013 0.00029 0.00040 0.00002 -0.00024 155 4XX -0.00005 0.00002 0.00005 0.00001 0.00005 156 4YY 0.00001 0.00000 -0.00006 -0.00003 -0.00005 157 4ZZ -0.00002 -0.00001 -0.00004 0.00002 0.00000 158 4XY -0.00004 -0.00003 -0.00003 0.00006 0.00004 159 4XZ 0.00002 -0.00001 -0.00006 0.00001 0.00002 160 4YZ 0.00000 0.00001 0.00005 0.00000 -0.00001 101 102 103 104 105 101 13 H 1S 0.21228 102 2S 0.12714 0.08876 103 3PX -0.00748 -0.00347 0.00042 104 3PY 0.00496 0.00269 -0.00017 0.00022 105 3PZ -0.00123 -0.00103 0.00002 0.00000 0.00010 106 14 H 1S -0.02241 -0.03339 -0.00074 0.00292 0.00385 107 2S -0.03546 -0.02919 0.00103 0.00130 0.00277 108 3PX 0.00414 0.00265 -0.00008 0.00014 -0.00001 109 3PY -0.00272 -0.00086 0.00022 -0.00009 -0.00007 110 3PZ -0.00033 0.00111 0.00013 -0.00017 -0.00011 111 15 H 1S -0.02166 -0.03183 -0.00404 -0.00280 -0.00002 112 2S -0.03439 -0.02733 -0.00136 -0.00281 -0.00007 113 3PX 0.00454 0.00183 -0.00034 0.00007 -0.00002 114 3PY -0.00204 -0.00238 -0.00013 -0.00003 0.00004 115 3PZ 0.00010 -0.00002 0.00000 0.00005 0.00009 116 16 N 1S 0.00702 0.00611 0.00005 -0.00034 0.00049 117 2S -0.01909 -0.01483 0.00023 0.00044 -0.00089 118 2PX -0.02267 -0.04075 -0.00016 -0.00026 0.00015 119 2PY 0.02926 0.03534 -0.00030 -0.00157 0.00197 120 2PZ -0.02249 -0.02810 -0.00005 0.00188 -0.00322 121 3S -0.03220 -0.02290 0.00112 0.00001 -0.00123 122 3PX -0.00462 -0.01778 -0.00018 0.00010 -0.00006 123 3PY 0.02190 0.01986 -0.00053 -0.00066 0.00137 124 3PZ -0.02021 -0.01955 0.00049 0.00090 -0.00188 125 4XX 0.00151 0.00254 0.00007 -0.00006 0.00001 126 4YY 0.00245 0.00135 -0.00016 -0.00009 -0.00008 127 4ZZ -0.00212 -0.00297 -0.00001 0.00017 0.00013 128 4XY -0.00597 -0.00451 0.00009 -0.00018 0.00008 129 4XZ 0.00539 0.00279 -0.00011 0.00020 -0.00003 130 4YZ -0.00317 -0.00058 0.00027 -0.00012 0.00014 131 17 C 1S 0.00056 0.00101 -0.00031 0.00000 0.00001 132 2S -0.00533 -0.00516 0.00073 0.00005 -0.00009 133 2PX 0.00294 -0.01661 -0.00098 -0.00033 0.00054 134 2PY 0.00546 -0.02293 -0.00119 -0.00079 0.00102 135 2PZ -0.00534 0.01530 0.00082 0.00055 -0.00013 136 3S 0.01708 0.01119 0.00023 0.00041 -0.00045 137 3PX -0.00590 -0.01454 -0.00041 -0.00015 0.00061 138 3PY 0.00266 -0.01346 -0.00073 -0.00058 0.00054 139 3PZ -0.00075 0.01013 0.00037 0.00040 -0.00010 140 4XX -0.00058 -0.00094 -0.00004 -0.00006 0.00006 141 4YY 0.00002 0.00127 0.00003 0.00005 -0.00004 142 4ZZ 0.00001 -0.00021 -0.00003 0.00000 0.00002 143 4XY 0.00109 -0.00061 -0.00008 -0.00002 0.00003 144 4XZ -0.00106 0.00034 0.00006 0.00001 -0.00001 145 4YZ -0.00056 -0.00090 -0.00001 -0.00005 0.00001 146 18 N 1S 0.00147 -0.00507 0.00009 -0.00008 -0.00001 147 2S -0.00376 0.00970 -0.00017 0.00015 0.00003 148 2PX 0.00656 -0.00024 -0.00117 -0.00043 0.00064 149 2PY 0.00661 -0.03229 -0.00132 -0.00085 0.00106 150 2PZ -0.01007 0.01491 0.00102 0.00059 -0.00019 151 3S -0.00349 0.01792 -0.00034 -0.00008 -0.00007 152 3PX 0.00512 0.00049 -0.00062 -0.00013 0.00033 153 3PY 0.00411 -0.01664 -0.00071 -0.00050 0.00054 154 3PZ -0.00665 0.00731 0.00060 0.00030 -0.00009 155 4XX -0.00065 0.00036 0.00013 0.00005 -0.00007 156 4YY 0.00061 -0.00182 -0.00008 -0.00005 0.00007 157 4ZZ 0.00003 -0.00016 0.00000 -0.00001 0.00001 158 4XY -0.00006 0.00213 0.00005 0.00004 -0.00005 159 4XZ 0.00047 -0.00114 -0.00006 -0.00004 0.00001 160 4YZ -0.00055 0.00036 0.00004 0.00001 0.00000 106 107 108 109 110 106 14 H 1S 0.21392 107 2S 0.13894 0.10019 108 3PX 0.00050 0.00025 0.00013 109 3PY -0.00387 -0.00169 -0.00001 0.00021 110 3PZ -0.00810 -0.00454 -0.00002 0.00018 0.00039 111 15 H 1S -0.02182 -0.03602 -0.00357 -0.00347 -0.00039 112 2S -0.03456 -0.03135 -0.00269 -0.00147 0.00109 113 3PX 0.00009 -0.00132 -0.00001 -0.00020 -0.00010 114 3PY 0.00305 0.00107 -0.00012 -0.00016 -0.00020 115 3PZ 0.00395 0.00282 0.00003 -0.00007 -0.00011 116 16 N 1S 0.00763 0.00512 0.00000 -0.00038 0.00054 117 2S -0.01914 -0.01192 -0.00003 0.00092 -0.00073 118 2PX 0.00048 0.00037 -0.00029 0.00020 -0.00028 119 2PY 0.00035 -0.00344 0.00018 -0.00175 0.00223 120 2PZ -0.04388 -0.06338 -0.00020 0.00213 -0.00270 121 3S -0.04405 -0.02392 0.00003 0.00199 0.00015 122 3PX -0.00209 -0.00116 0.00007 0.00019 -0.00007 123 3PY 0.01096 0.00359 0.00026 -0.00128 0.00078 124 3PZ -0.02754 -0.03509 -0.00011 0.00168 -0.00138 125 4XX -0.00221 -0.00135 0.00002 0.00000 0.00020 126 4YY -0.00484 -0.00305 -0.00003 -0.00001 0.00019 127 4ZZ 0.00947 0.00561 0.00001 -0.00010 -0.00044 128 4XY 0.00029 0.00013 -0.00016 -0.00002 0.00000 129 4XZ -0.00030 -0.00054 0.00020 0.00001 -0.00001 130 4YZ 0.00226 0.00426 0.00001 0.00011 0.00012 131 17 C 1S 0.00063 -0.00048 -0.00011 -0.00005 -0.00002 132 2S 0.00028 0.00079 -0.00011 -0.00005 0.00005 133 2PX 0.00055 0.00262 0.00024 0.00017 -0.00025 134 2PY -0.00049 -0.00326 0.00020 -0.00007 -0.00011 135 2PZ -0.00318 -0.00529 -0.00022 -0.00019 0.00040 136 3S -0.00827 -0.00542 0.00028 -0.00009 0.00036 137 3PX 0.01400 0.00704 0.00003 -0.00009 -0.00068 138 3PY -0.00456 -0.00347 0.00003 -0.00006 0.00014 139 3PZ -0.00132 -0.00392 -0.00012 -0.00021 0.00017 140 4XX -0.00032 -0.00042 -0.00001 -0.00002 0.00002 141 4YY 0.00034 0.00033 0.00001 0.00002 -0.00002 142 4ZZ 0.00068 0.00034 0.00000 -0.00001 -0.00003 143 4XY -0.00022 -0.00036 0.00001 -0.00003 0.00000 144 4XZ 0.00020 -0.00027 -0.00004 -0.00002 0.00001 145 4YZ -0.00006 0.00035 -0.00001 0.00002 0.00001 146 18 N 1S -0.00016 -0.00028 -0.00005 -0.00002 -0.00002 147 2S 0.00113 0.00096 0.00008 0.00003 0.00001 148 2PX -0.00087 -0.00515 0.00016 -0.00019 0.00006 149 2PY -0.00218 -0.00219 0.00022 -0.00009 -0.00012 150 2PZ -0.00126 -0.00628 -0.00042 -0.00031 0.00032 151 3S -0.00860 -0.00513 -0.00001 0.00005 0.00052 152 3PX 0.00081 -0.00200 0.00016 -0.00011 -0.00004 153 3PY -0.00350 -0.00266 0.00010 -0.00004 0.00005 154 3PZ -0.00004 -0.00289 -0.00025 -0.00015 0.00015 155 4XX 0.00027 0.00048 -0.00002 0.00001 -0.00001 156 4YY -0.00005 -0.00019 0.00002 0.00000 -0.00001 157 4ZZ 0.00016 -0.00002 0.00000 0.00000 -0.00001 158 4XY 0.00004 -0.00006 -0.00001 0.00000 0.00001 159 4XZ 0.00017 0.00041 0.00002 0.00002 -0.00003 160 4YZ -0.00004 -0.00015 -0.00002 -0.00001 0.00001 111 112 113 114 115 111 15 H 1S 0.21361 112 2S 0.13662 0.09659 113 3PX 0.00625 0.00315 0.00033 114 3PY 0.00635 0.00350 0.00019 0.00030 115 3PZ -0.00119 -0.00100 -0.00002 0.00000 0.00010 116 16 N 1S 0.00813 0.00611 0.00003 -0.00036 0.00054 117 2S -0.02074 -0.01445 -0.00034 0.00044 -0.00099 118 2PX 0.01607 0.02598 -0.00016 0.00044 -0.00039 119 2PY 0.03016 0.04378 0.00039 -0.00144 0.00185 120 2PZ -0.02129 -0.02752 -0.00020 0.00197 -0.00326 121 3S -0.04433 -0.02667 -0.00131 -0.00042 -0.00141 122 3PX 0.00081 0.00888 -0.00015 -0.00009 -0.00017 123 3PY 0.01499 0.02083 0.00040 -0.00075 0.00132 124 3PZ -0.02267 -0.02116 -0.00067 0.00078 -0.00192 125 4XX -0.00034 0.00116 -0.00007 -0.00012 0.00002 126 4YY 0.00473 0.00319 0.00019 0.00001 -0.00010 127 4ZZ -0.00192 -0.00305 -0.00002 0.00017 0.00014 128 4XY 0.00543 0.00502 0.00000 0.00019 -0.00005 129 4XZ -0.00473 -0.00310 -0.00002 -0.00018 -0.00001 130 4YZ -0.00433 -0.00140 -0.00026 -0.00021 0.00013 131 17 C 1S -0.00088 -0.00003 0.00014 0.00010 -0.00001 132 2S 0.00407 0.00284 -0.00019 0.00003 0.00004 133 2PX -0.00462 -0.00748 0.00002 -0.00014 -0.00001 134 2PY -0.00412 -0.00912 0.00021 -0.00018 0.00010 135 2PZ 0.00512 0.01402 0.00003 0.00014 0.00004 136 3S -0.00592 -0.00607 0.00011 -0.00053 0.00009 137 3PX -0.00602 -0.00606 -0.00014 0.00026 0.00016 138 3PY 0.00474 0.00067 0.00025 -0.00009 0.00000 139 3PZ 0.00259 0.00655 0.00009 0.00012 0.00000 140 4XX 0.00122 0.00127 0.00002 0.00001 0.00000 141 4YY -0.00065 -0.00069 -0.00001 0.00001 -0.00001 142 4ZZ -0.00020 -0.00026 0.00001 0.00002 0.00001 143 4XY -0.00003 0.00007 0.00003 -0.00002 0.00001 144 4XZ 0.00021 0.00025 -0.00001 0.00004 -0.00001 145 4YZ 0.00067 0.00045 0.00000 0.00000 0.00001 146 18 N 1S -0.00060 -0.00043 -0.00002 0.00003 0.00000 147 2S 0.00073 0.00056 0.00002 -0.00004 0.00001 148 2PX -0.00151 -0.00251 0.00039 -0.00013 0.00009 149 2PY -0.00013 -0.00446 0.00017 -0.00021 0.00008 150 2PZ 0.00488 0.01244 -0.00002 0.00034 -0.00003 151 3S 0.00999 0.00838 0.00030 -0.00010 -0.00014 152 3PX -0.00388 -0.00368 0.00016 -0.00013 0.00009 153 3PY 0.00129 -0.00073 0.00012 -0.00014 0.00002 154 3PZ 0.00208 0.00617 -0.00005 0.00019 -0.00002 155 4XX 0.00017 0.00039 -0.00004 0.00002 0.00000 156 4YY -0.00049 -0.00068 0.00001 -0.00002 0.00001 157 4ZZ -0.00021 -0.00013 0.00000 0.00000 0.00000 158 4XY 0.00006 0.00035 0.00000 0.00001 0.00000 159 4XZ -0.00029 -0.00090 0.00000 -0.00001 0.00000 160 4YZ 0.00029 0.00056 0.00000 0.00001 0.00000 116 117 118 119 120 116 16 N 1S 2.06036 117 2S -0.11985 0.40174 118 2PX 0.00119 -0.00337 0.52287 119 2PY 0.00190 -0.00468 -0.00994 0.52786 120 2PZ -0.00001 0.00002 0.00003 0.00005 0.53767 121 3S -0.23285 0.51168 -0.00297 -0.00525 0.00001 122 3PX -0.00048 0.00004 0.30378 -0.00639 0.00002 123 3PY -0.00111 0.00123 -0.00779 0.30973 0.00005 124 3PZ 0.00001 -0.00001 0.00003 0.00007 0.31795 125 4XX -0.01349 -0.00727 -0.00322 0.01307 -0.00009 126 4YY -0.01345 -0.00727 0.00213 0.00169 -0.00016 127 4ZZ -0.01338 -0.00730 0.00137 -0.01429 0.00025 128 4XY -0.00004 0.00011 0.01646 0.00332 0.00004 129 4XZ 0.00000 0.00000 -0.00011 0.00004 0.00211 130 4YZ 0.00000 0.00000 0.00004 -0.00019 -0.01532 131 17 C 1S -0.00281 0.00708 0.01682 0.00150 0.00003 132 2S 0.00565 -0.01372 -0.03433 -0.00331 -0.00006 133 2PX -0.01068 0.02851 0.05311 0.00998 0.00002 134 2PY -0.00473 0.01062 -0.00854 0.00427 -0.00009 135 2PZ 0.00003 -0.00006 -0.00001 -0.00007 -0.00915 136 3S 0.00320 -0.00957 -0.07639 0.00297 -0.00017 137 3PX -0.00225 0.00733 0.03645 -0.01881 0.00017 138 3PY -0.00480 0.01148 0.00867 0.02562 -0.00017 139 3PZ 0.00003 -0.00007 -0.00003 -0.00012 -0.00378 140 4XX -0.00165 0.00307 0.00829 0.00615 -0.00003 141 4YY 0.00076 -0.00171 -0.00517 -0.00488 0.00001 142 4ZZ -0.00015 0.00047 0.00009 -0.00021 0.00001 143 4XY -0.00077 0.00184 0.00484 0.00305 -0.00001 144 4XZ 0.00001 -0.00002 -0.00003 -0.00001 0.00005 145 4YZ 0.00000 0.00001 0.00002 0.00002 -0.00108 146 18 N 1S 0.00047 -0.00154 -0.00367 -0.00038 0.00000 147 2S -0.00102 0.00349 0.00913 -0.00161 0.00001 148 2PX -0.00498 0.01025 0.01411 0.01405 -0.00009 149 2PY -0.01289 0.03105 0.06381 0.03713 -0.00013 150 2PZ 0.00005 -0.00012 -0.00014 -0.00019 -0.00204 151 3S -0.00097 0.00220 0.00495 0.02127 -0.00015 152 3PX -0.00328 0.00697 0.00838 0.00427 -0.00001 153 3PY -0.00743 0.01732 0.03900 0.02609 -0.00009 154 3PZ 0.00003 -0.00008 -0.00013 -0.00007 -0.00001 155 4XX 0.00087 -0.00185 -0.00213 -0.00187 0.00001 156 4YY -0.00062 0.00146 0.00209 0.00076 0.00000 157 4ZZ 0.00003 -0.00016 -0.00056 -0.00041 0.00000 158 4XY 0.00053 -0.00141 -0.00276 -0.00108 0.00000 159 4XZ 0.00000 0.00001 0.00001 0.00001 0.00048 160 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00023 121 122 123 124 125 121 3S 0.67815 122 3PX 0.00247 0.18023 123 3PY 0.00489 -0.00438 0.18639 124 3PZ -0.00004 0.00000 0.00005 0.19170 125 4XX -0.00872 -0.00141 0.00648 -0.00004 0.00136 126 4YY -0.00914 0.00086 0.00071 -0.00008 -0.00009 127 4ZZ -0.00957 0.00047 -0.00709 0.00012 -0.00053 128 4XY -0.00063 0.00792 0.00116 0.00002 0.00002 129 4XZ 0.00001 -0.00005 0.00002 0.00112 0.00000 130 4YZ 0.00000 0.00002 -0.00010 -0.00764 0.00000 131 17 C 1S 0.00370 0.01133 -0.00159 -0.00005 -0.00246 132 2S -0.01036 -0.02056 0.00038 0.00004 0.00512 133 2PX 0.06074 0.02502 0.02721 0.00004 -0.00908 134 2PY 0.04975 -0.00271 0.02057 -0.00038 -0.00006 135 2PZ -0.00029 0.00009 -0.00028 -0.02528 0.00000 136 3S -0.00274 -0.03790 0.00441 -0.00010 0.00451 137 3PX 0.01670 0.02102 -0.00623 -0.00006 -0.00178 138 3PY 0.03757 0.00421 0.02857 -0.00020 -0.00160 139 3PZ -0.00021 0.00003 -0.00022 -0.01456 0.00000 140 4XX 0.00458 0.00464 0.00374 -0.00003 0.00021 141 4YY -0.00440 -0.00319 -0.00392 0.00001 -0.00012 142 4ZZ 0.00039 0.00016 -0.00010 0.00000 -0.00022 143 4XY 0.00430 0.00347 0.00277 -0.00002 -0.00015 144 4XZ -0.00004 -0.00001 -0.00003 -0.00112 0.00000 145 4YZ 0.00001 0.00001 0.00001 0.00012 0.00000 146 18 N 1S -0.00147 -0.00005 0.00001 -0.00006 0.00051 147 2S 0.00350 0.00111 -0.00126 0.00014 -0.00105 148 2PX 0.02587 0.01263 0.01031 -0.00041 0.00087 149 2PY 0.08630 0.03632 0.05088 -0.00023 -0.00400 150 2PZ -0.00038 -0.00001 -0.00037 -0.02459 0.00000 151 3S -0.00243 -0.00317 0.00863 0.00006 -0.00078 152 3PX 0.01718 0.00794 0.00443 -0.00019 0.00048 153 3PY 0.04696 0.02255 0.03032 -0.00014 -0.00183 154 3PZ -0.00022 -0.00004 -0.00018 -0.01246 0.00000 155 4XX -0.00410 -0.00134 -0.00184 0.00004 0.00012 156 4YY 0.00449 0.00146 0.00188 -0.00002 -0.00014 157 4ZZ -0.00032 -0.00005 -0.00050 -0.00002 0.00011 158 4XY -0.00459 -0.00142 -0.00249 0.00000 0.00029 159 4XZ 0.00003 0.00000 0.00002 0.00183 0.00000 160 4YZ 0.00000 0.00000 0.00000 -0.00088 0.00000 126 127 128 129 130 126 4YY 0.00116 127 4ZZ -0.00024 0.00159 128 4XY 0.00008 -0.00005 0.00142 129 4XZ 0.00000 0.00000 0.00000 0.00092 130 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00130 131 17 C 1S 0.00127 0.00033 0.00046 -0.00001 -0.00001 132 2S -0.00282 -0.00084 -0.00064 0.00002 0.00001 133 2PX 0.00528 0.00286 0.00034 -0.00002 -0.00002 134 2PY -0.00121 0.00028 -0.00117 0.00000 0.00001 135 2PZ 0.00000 -0.00001 0.00000 0.00037 0.00036 136 3S -0.00238 -0.00173 -0.00483 0.00004 0.00000 137 3PX -0.00117 0.00218 0.00158 -0.00003 0.00003 138 3PY 0.00125 -0.00017 -0.00038 0.00001 -0.00001 139 3PZ -0.00001 0.00001 0.00000 -0.00033 -0.00076 140 4XX -0.00008 -0.00026 0.00042 0.00000 0.00000 141 4YY 0.00010 0.00013 -0.00009 0.00000 0.00000 142 4ZZ 0.00004 0.00011 -0.00002 0.00000 0.00000 143 4XY -0.00003 -0.00002 -0.00010 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 -0.00034 -0.00032 145 4YZ 0.00000 0.00000 0.00000 0.00011 0.00024 146 18 N 1S -0.00032 -0.00016 -0.00019 0.00000 0.00000 147 2S 0.00051 0.00055 0.00047 0.00000 0.00000 148 2PX -0.00180 -0.00085 -0.00015 -0.00001 0.00000 149 2PY 0.00177 0.00088 0.00033 -0.00001 -0.00001 150 2PZ -0.00001 0.00002 0.00000 -0.00166 -0.00177 151 3S 0.00200 -0.00105 0.00086 0.00002 -0.00003 152 3PX -0.00135 -0.00023 -0.00041 -0.00001 0.00000 153 3PY 0.00104 0.00002 0.00033 0.00000 -0.00001 154 3PZ 0.00000 0.00001 0.00000 -0.00111 -0.00105 155 4XX 0.00000 0.00004 -0.00001 0.00000 0.00000 156 4YY -0.00002 0.00005 -0.00005 0.00000 0.00000 157 4ZZ -0.00012 -0.00002 -0.00001 0.00000 0.00000 158 4XY -0.00014 -0.00012 0.00001 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00004 0.00005 160 4YZ 0.00000 0.00000 0.00000 -0.00004 -0.00001 131 132 133 134 135 131 17 C 1S 2.05947 132 2S -0.07484 0.34965 133 2PX -0.01412 0.01379 0.42704 134 2PY 0.00770 -0.00248 -0.02778 0.38322 135 2PZ -0.00002 0.00008 -0.00009 -0.00001 0.36008 136 3S -0.12618 0.22861 -0.05134 0.00309 0.00053 137 3PX 0.09579 -0.13120 -0.03104 0.13370 0.00023 138 3PY -0.04409 0.06322 0.11835 0.13780 -0.00017 139 3PZ -0.00007 0.00023 -0.00019 0.00012 0.20207 140 4XX -0.01726 -0.00081 -0.00441 0.01478 0.00007 141 4YY -0.01280 -0.01421 -0.00969 -0.00868 0.00005 142 4ZZ -0.01121 -0.01825 -0.00413 0.00295 -0.00008 143 4XY 0.00283 -0.00835 0.00476 0.00703 -0.00001 144 4XZ -0.00002 0.00004 -0.00011 0.00002 0.01442 145 4YZ 0.00001 -0.00003 0.00001 -0.00009 -0.00918 146 18 N 1S 0.02157 -0.03151 -0.06294 0.03140 0.00015 147 2S -0.03773 0.05153 0.11759 -0.05564 -0.00035 148 2PX 0.11817 -0.22941 -0.19108 0.29612 0.00116 149 2PY -0.06375 0.13119 0.29085 0.23033 -0.00059 150 2PZ -0.00047 0.00097 0.00046 -0.00022 0.38475 151 3S -0.06060 0.03547 0.11685 -0.06401 -0.00023 152 3PX 0.06544 -0.11277 -0.09360 0.15417 0.00057 153 3PY -0.03821 0.07005 0.15034 0.12297 -0.00028 154 3PZ -0.00036 0.00064 0.00030 -0.00017 0.20405 155 4XX -0.00679 0.01509 0.00423 -0.02558 -0.00011 156 4YY 0.00241 -0.00241 0.00338 0.02196 -0.00002 157 4ZZ 0.00604 -0.00958 -0.01302 0.00763 0.00011 158 4XY 0.00786 -0.01546 -0.02404 -0.00764 0.00008 159 4XZ 0.00006 -0.00010 -0.00007 0.00007 -0.02665 160 4YZ -0.00003 0.00005 0.00006 0.00002 0.01298 136 137 138 139 140 136 3S 0.20639 137 3PX -0.08747 0.10624 138 3PY 0.02413 0.01513 0.10166 139 3PZ 0.00036 0.00014 -0.00006 0.11602 140 4XX -0.00453 0.00470 0.00534 0.00005 0.00164 141 4YY -0.00740 0.00207 -0.00874 0.00002 -0.00025 142 4ZZ -0.00909 0.00779 -0.00328 -0.00005 0.00004 143 4XY -0.00176 0.00595 0.00243 -0.00001 -0.00022 144 4XZ 0.00006 0.00002 -0.00003 0.00921 0.00000 145 4YZ -0.00003 -0.00003 -0.00003 -0.00587 0.00000 146 18 N 1S 0.03440 0.02901 -0.01765 0.00001 -0.00857 147 2S -0.08794 -0.05988 0.03842 -0.00004 0.01236 148 2PX -0.18259 0.18773 0.02578 0.00080 0.02150 149 2PY 0.07700 0.02438 0.19450 -0.00033 0.00318 150 2PZ 0.00109 -0.00008 0.00003 0.22270 0.00005 151 3S -0.14441 -0.06927 0.04172 0.00008 0.01956 152 3PX -0.08953 0.09595 0.01581 0.00040 0.01087 153 3PY 0.04253 0.01275 0.10283 -0.00016 0.00188 154 3PZ 0.00067 -0.00012 0.00003 0.11868 0.00002 155 4XX 0.01580 -0.01358 -0.00694 -0.00007 -0.00196 156 4YY 0.00112 0.00901 0.00849 -0.00001 0.00040 157 4ZZ -0.00247 0.00726 -0.00301 0.00006 0.00009 158 4XY -0.00962 0.00369 -0.01242 0.00004 0.00025 159 4XZ -0.00009 0.00004 0.00000 -0.01520 0.00000 160 4YZ 0.00005 0.00000 0.00003 0.00739 0.00000 141 142 143 144 145 141 4YY 0.00131 142 4ZZ 0.00089 0.00122 143 4XY -0.00013 0.00065 0.00110 144 4XZ 0.00000 0.00000 0.00000 0.00109 145 4YZ 0.00000 0.00000 0.00000 -0.00067 0.00044 146 18 N 1S 0.00147 0.00534 0.00842 0.00004 -0.00002 147 2S -0.00388 -0.01001 -0.01349 -0.00007 0.00003 148 2PX 0.00481 0.01147 0.00253 0.00007 -0.00008 149 2PY -0.01826 -0.00547 0.00984 -0.00006 -0.00005 150 2PZ 0.00000 -0.00011 -0.00002 0.01848 -0.01167 151 3S -0.00302 -0.01194 -0.01942 -0.00008 0.00004 152 3PX 0.00195 0.00562 0.00161 0.00004 -0.00004 153 3PY -0.00975 -0.00285 0.00536 -0.00003 -0.00003 154 3PZ 0.00000 -0.00007 -0.00001 0.01008 -0.00635 155 4XX 0.00003 -0.00059 -0.00007 0.00000 0.00001 156 4YY -0.00055 0.00042 0.00094 0.00000 0.00000 157 4ZZ 0.00048 0.00075 0.00046 0.00001 0.00000 158 4XY 0.00135 0.00075 -0.00045 0.00001 0.00000 159 4XZ 0.00000 0.00001 0.00000 -0.00118 0.00075 160 4YZ 0.00000 -0.00001 0.00000 0.00057 -0.00036 146 147 148 149 150 146 18 N 1S 2.07751 147 2S -0.14863 0.44736 148 2PX -0.04319 0.09994 0.56226 149 2PY 0.02252 -0.04918 -0.08287 0.44517 150 2PZ 0.00013 -0.00033 0.00024 0.00001 0.42976 151 3S -0.28992 0.62291 0.20093 -0.11230 -0.00039 152 3PX -0.02191 0.05115 0.28520 -0.03511 0.00013 153 3PY 0.01357 -0.02969 -0.04322 0.23583 0.00003 154 3PZ 0.00006 -0.00016 -0.00003 0.00006 0.22961 155 4XX -0.00652 -0.01797 -0.04343 -0.00178 -0.00005 156 4YY -0.00902 -0.01452 0.01035 0.01957 -0.00002 157 4ZZ -0.00956 -0.01427 0.01248 -0.00541 0.00008 158 4XY -0.00202 0.00240 0.01872 -0.03074 0.00001 159 4XZ -0.00001 0.00001 0.00006 -0.00001 -0.02915 160 4YZ 0.00000 -0.00001 -0.00001 0.00006 0.01418 151 152 153 154 155 151 3S 0.88564 152 3PX 0.10072 0.14526 153 3PY -0.06379 -0.01831 0.12522 154 3PZ -0.00021 -0.00001 0.00005 0.12283 155 4XX -0.02844 -0.02211 -0.00088 -0.00002 0.00390 156 4YY -0.01984 0.00557 0.01047 -0.00002 -0.00073 157 4ZZ -0.01721 0.00625 -0.00272 0.00004 -0.00037 158 4XY 0.00782 0.00903 -0.01622 0.00000 -0.00084 159 4XZ 0.00001 0.00003 -0.00001 -0.01552 0.00000 160 4YZ -0.00001 0.00000 0.00003 0.00755 0.00000 156 157 158 159 160 156 4YY 0.00182 157 4ZZ 0.00073 0.00106 158 4XY -0.00091 0.00077 0.00246 159 4XZ 0.00000 0.00000 0.00000 0.00200 160 4YZ 0.00000 0.00000 0.00000 -0.00097 0.00047 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05267 2 2S -0.01294 0.31529 3 2PX 0.00000 0.00000 0.44341 4 2PY 0.00000 0.00000 0.00000 0.39171 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.34304 6 3S -0.03293 0.23483 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11945 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09334 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06800 10 4XX -0.00112 -0.00532 0.00000 0.00000 0.00000 11 4YY -0.00111 -0.00564 0.00000 0.00000 0.00000 12 4ZZ -0.00110 -0.00599 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 H 1S -0.00194 0.03140 0.07743 0.02340 0.00003 17 2S -0.00091 0.01354 0.03705 0.01123 0.00002 18 3PX -0.00021 0.00240 0.00097 0.00142 0.00000 19 3PY -0.00006 0.00070 0.00161 0.00007 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00084 21 3 H 1S -0.00192 0.03151 0.05956 0.04085 0.00015 22 2S -0.00103 0.01512 0.03088 0.02085 0.00009 23 3PX -0.00016 0.00183 0.00014 0.00178 0.00001 24 3PY -0.00010 0.00125 0.00208 0.00002 -0.00001 25 3PZ 0.00000 0.00001 -0.00001 -0.00002 0.00085 26 4 H 1S -0.00191 0.03114 0.00046 0.03583 0.06416 27 2S -0.00098 0.01436 0.00023 0.01906 0.03343 28 3PX 0.00000 0.00001 0.00112 0.00001 0.00002 29 3PY -0.00010 0.00110 0.00001 -0.00005 0.00105 30 3PZ -0.00016 0.00196 0.00002 0.00163 0.00101 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00004 -0.00005 -0.00013 -0.00002 33 2PX 0.00000 -0.00003 -0.00001 -0.00016 -0.00005 34 2PY 0.00000 -0.00010 -0.00013 -0.00020 -0.00020 35 2PZ 0.00000 -0.00006 -0.00002 -0.00016 -0.00001 36 3S 0.00004 -0.00038 -0.00137 -0.00110 -0.00027 37 3PX 0.00001 -0.00022 -0.00001 -0.00183 0.00000 38 3PY 0.00006 -0.00058 -0.00139 -0.00012 -0.00171 39 3PZ 0.00009 -0.00106 0.00014 -0.00096 -0.00007 40 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 41 4YY 0.00000 0.00000 0.00000 0.00002 0.00002 42 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 45 4YZ 0.00000 0.00001 0.00001 0.00004 0.00002 46 6 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 47 2S 0.00000 -0.00006 -0.00003 -0.00002 -0.00006 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00007 0.00003 0.00022 0.00011 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 -0.00004 -0.00010 -0.00009 -0.00003 58 2PX 0.00000 -0.00004 -0.00004 -0.00021 -0.00009 59 2PY 0.00000 -0.00009 -0.00017 -0.00007 -0.00017 60 2PZ 0.00000 -0.00007 -0.00005 -0.00014 -0.00001 61 3S 0.00006 -0.00079 -0.00200 -0.00139 -0.00009 62 3PX 0.00000 0.00001 -0.00021 -0.00134 -0.00018 63 3PY 0.00008 -0.00093 -0.00120 -0.00005 -0.00130 64 3PZ 0.00009 -0.00103 0.00021 -0.00111 -0.00007 65 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 66 4YY 0.00000 0.00000 0.00001 0.00001 0.00001 67 4ZZ 0.00000 0.00000 0.00001 0.00001 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 69 4XZ 0.00000 0.00000 0.00000 0.00002 0.00001 70 4YZ 0.00000 0.00001 0.00002 0.00002 0.00001 71 9 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 72 2S 0.00000 -0.00013 0.00007 -0.00013 -0.00011 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00008 0.00010 0.00017 0.00012 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 82 2S 0.00000 -0.00012 -0.00008 -0.00005 -0.00005 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00004 0.00000 0.00000 -0.00020 88 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 90 2PZ 0.00000 -0.00020 0.00000 0.00000 -0.00090 91 3S 0.00006 -0.00079 0.00000 0.00001 -0.00345 92 3PX 0.00000 0.00000 -0.00076 0.00000 0.00000 93 3PY 0.00000 -0.00001 0.00000 0.00024 0.00000 94 3PZ 0.00017 -0.00194 0.00000 0.00000 -0.00486 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 97 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00014 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 102 2S 0.00000 -0.00011 0.00005 0.00003 -0.00028 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00008 0.00000 0.00000 0.00038 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 112 2S 0.00000 -0.00014 0.00008 0.00007 -0.00032 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 N 1S 0.00000 -0.00007 0.00000 -0.00027 -0.00054 117 2S -0.00002 0.00135 0.00004 0.00585 0.01146 118 2PX 0.00000 0.00005 0.00015 0.00009 0.00018 119 2PY -0.00013 0.00489 0.00010 0.00427 0.01839 120 2PZ -0.00026 0.00985 0.00016 0.01856 0.02656 121 3S 0.00024 -0.00390 -0.00006 0.01203 0.02600 122 3PX -0.00001 0.00008 0.00339 0.00010 0.00025 123 3PY -0.00072 0.00728 0.00021 -0.00151 0.02251 124 3PZ -0.00156 0.01542 0.00013 0.02296 0.01685 125 4XX 0.00000 -0.00028 0.00000 -0.00027 -0.00030 126 4YY 0.00000 0.00007 0.00001 -0.00048 0.00062 127 4ZZ -0.00005 0.00116 0.00002 0.00218 -0.00088 128 4XY 0.00000 0.00001 0.00063 0.00000 0.00002 129 4XZ 0.00000 0.00002 0.00093 0.00002 0.00002 130 4YZ -0.00009 0.00143 0.00002 -0.00006 0.00158 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 133 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00001 134 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 135 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 136 3S 0.00000 -0.00007 0.00031 -0.00014 0.00000 137 3PX 0.00002 -0.00045 -0.00012 -0.00055 0.00015 138 3PY 0.00000 -0.00005 -0.00009 0.00006 0.00001 139 3PZ 0.00000 -0.00002 -0.00012 0.00001 0.00001 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 152 3PX 0.00000 -0.00001 -0.00005 0.00000 0.00000 153 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 154 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.30469 7 3PX 0.00000 0.10067 8 3PY 0.00000 0.00000 0.07535 9 3PZ 0.00000 0.00000 0.00000 0.04673 10 4XX -0.00219 0.00000 0.00000 0.00000 0.00136 11 4YY -0.00431 0.00000 0.00000 0.00000 0.00004 12 4ZZ -0.00641 0.00000 0.00000 0.00000 -0.00024 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 H 1S 0.04700 0.05121 0.01348 0.00006 0.00245 17 2S 0.02415 0.03808 0.00960 0.00005 0.00238 18 3PX 0.00143 -0.00002 0.00029 0.00000 0.00003 19 3PY 0.00038 0.00038 0.00017 0.00000 -0.00004 20 3PZ 0.00000 0.00000 0.00000 0.00042 0.00000 21 3 H 1S 0.04371 0.03935 0.02315 0.00023 0.00097 22 2S 0.02342 0.03215 0.01868 0.00019 0.00135 23 3PX 0.00108 -0.00003 0.00036 0.00000 0.00002 24 3PY 0.00066 0.00048 0.00000 0.00000 -0.00008 25 3PZ 0.00001 0.00000 -0.00001 0.00042 0.00000 26 4 H 1S 0.04375 0.00033 0.02591 0.03578 -0.00119 27 2S 0.02259 0.00028 0.02120 0.02984 -0.00221 28 3PX 0.00001 0.00072 0.00000 0.00000 0.00000 29 3PY 0.00069 0.00000 0.00005 0.00015 0.00000 30 3PZ 0.00106 0.00000 0.00038 -0.00009 -0.00005 31 5 C 1S 0.00006 0.00006 0.00011 0.00000 0.00000 32 2S -0.00084 -0.00080 -0.00140 0.00007 0.00000 33 2PX -0.00025 -0.00001 -0.00101 -0.00003 0.00000 34 2PY -0.00143 -0.00096 -0.00102 -0.00136 0.00001 35 2PZ -0.00128 0.00013 -0.00142 -0.00006 0.00000 36 3S -0.00158 -0.00363 -0.00137 0.00012 0.00005 37 3PX -0.00016 0.00038 -0.00245 0.00074 0.00004 38 3PY -0.00143 -0.00235 0.00016 -0.00263 0.00003 39 3PZ -0.00371 0.00058 -0.00231 0.00005 0.00005 40 4XX -0.00002 0.00001 -0.00021 -0.00007 0.00000 41 4YY -0.00007 -0.00003 0.00010 0.00004 0.00000 42 4ZZ 0.00009 0.00004 0.00016 0.00003 0.00000 43 4XY -0.00003 0.00000 -0.00005 -0.00002 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00007 0.00004 0.00012 0.00002 0.00000 46 6 H 1S -0.00034 0.00001 -0.00067 0.00002 0.00000 47 2S -0.00097 -0.00001 -0.00057 -0.00013 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY -0.00002 0.00000 -0.00002 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00006 0.00000 0.00013 0.00008 0.00000 52 2S 0.00071 0.00015 0.00144 0.00058 -0.00001 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 C 1S 0.00006 0.00011 0.00008 0.00000 0.00000 57 2S -0.00073 -0.00129 -0.00091 0.00007 0.00001 58 2PX -0.00017 -0.00025 -0.00144 -0.00010 0.00001 59 2PY -0.00152 -0.00124 -0.00005 -0.00125 0.00002 60 2PZ -0.00163 0.00012 -0.00108 -0.00007 0.00001 61 3S -0.00143 -0.00497 -0.00258 0.00095 0.00016 62 3PX 0.00092 -0.00013 -0.00202 0.00049 0.00006 63 3PY -0.00284 -0.00205 0.00030 -0.00215 0.00014 64 3PZ -0.00407 0.00094 -0.00190 0.00005 0.00009 65 4XX -0.00012 -0.00005 -0.00016 -0.00009 0.00000 66 4YY 0.00000 0.00005 0.00007 0.00004 0.00000 67 4ZZ 0.00012 0.00010 0.00011 0.00003 0.00000 68 4XY -0.00003 -0.00001 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00001 0.00004 0.00001 0.00000 70 4YZ 0.00007 0.00005 0.00005 0.00002 0.00000 71 9 H 1S -0.00036 -0.00042 0.00006 -0.00024 0.00000 72 2S -0.00120 0.00017 -0.00011 -0.00054 0.00004 73 3PX -0.00001 -0.00001 0.00000 -0.00001 0.00000 74 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 75 3PZ -0.00001 0.00001 0.00000 0.00000 0.00000 76 10 H 1S 0.00009 0.00002 0.00008 0.00009 0.00000 77 2S 0.00099 0.00047 0.00091 0.00062 -0.00001 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S -0.00038 0.00004 -0.00060 0.00002 0.00000 82 2S -0.00130 0.00023 -0.00047 -0.00010 0.00000 83 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 84 3PY -0.00002 -0.00001 -0.00001 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 C 1S 0.00006 0.00000 0.00000 0.00017 0.00000 87 2S -0.00079 0.00000 0.00001 -0.00196 0.00000 88 2PX 0.00000 -0.00076 0.00000 0.00000 0.00000 89 2PY -0.00001 0.00000 0.00024 0.00000 0.00000 90 2PZ -0.00343 0.00000 0.00000 -0.00486 0.00000 91 3S -0.00164 0.00000 0.00004 -0.00630 -0.00003 92 3PX 0.00000 -0.00261 0.00000 0.00000 0.00000 93 3PY -0.00004 0.00000 0.00132 0.00000 0.00000 94 3PZ -0.00622 0.00000 0.00000 -0.00563 -0.00001 95 4XX -0.00003 0.00000 0.00000 -0.00001 0.00000 96 4YY 0.00003 0.00000 0.00000 -0.00011 0.00000 97 4ZZ 0.00006 0.00000 0.00000 0.00038 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 101 13 H 1S -0.00031 -0.00021 0.00002 -0.00031 0.00000 102 2S -0.00110 -0.00018 0.00015 -0.00036 0.00001 103 3PX -0.00001 0.00000 0.00000 -0.00001 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ -0.00001 0.00001 0.00000 -0.00002 0.00000 106 14 H 1S 0.00009 0.00000 0.00002 0.00016 0.00000 107 2S 0.00103 0.00000 0.00004 0.00187 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S -0.00042 -0.00021 -0.00002 -0.00034 0.00000 112 2S -0.00154 -0.00010 0.00025 -0.00053 0.00000 113 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00001 0.00001 0.00001 -0.00002 0.00000 116 16 N 1S 0.00084 0.00000 -0.00001 -0.00010 0.00000 117 2S -0.01252 -0.00002 0.00024 0.00109 -0.00017 118 2PX 0.00004 -0.00196 0.00000 0.00003 0.00001 119 2PY 0.00220 0.00005 -0.00149 0.00581 -0.00027 120 2PZ 0.00510 0.00004 0.00599 0.00513 -0.00040 121 3S -0.04546 -0.00022 -0.00081 0.00355 -0.00129 122 3PX 0.00004 -0.00034 -0.00001 0.00006 -0.00001 123 3PY -0.00031 0.00015 -0.00550 0.00872 -0.00108 124 3PZ 0.00226 0.00002 0.00848 0.00035 -0.00182 125 4XX -0.00082 -0.00001 -0.00036 -0.00027 0.00002 126 4YY 0.00037 0.00001 -0.00075 0.00100 0.00002 127 4ZZ 0.00213 0.00002 0.00179 -0.00064 -0.00005 128 4XY 0.00001 0.00040 0.00000 0.00000 0.00000 129 4XZ 0.00001 0.00063 0.00000 0.00000 0.00000 130 4YZ 0.00079 0.00000 0.00002 0.00015 -0.00001 131 17 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 132 2S -0.00008 -0.00028 -0.00003 -0.00007 0.00000 133 2PX -0.00044 -0.00041 0.00022 -0.00015 0.00000 134 2PY -0.00025 -0.00041 0.00008 0.00008 0.00000 135 2PZ -0.00006 -0.00012 0.00028 0.00001 0.00000 136 3S -0.00012 0.00128 -0.00051 0.00003 0.00004 137 3PX -0.00205 -0.00068 -0.00070 0.00080 0.00008 138 3PY -0.00107 -0.00069 -0.00007 0.00004 0.00000 139 3PZ 0.00016 -0.00025 0.00083 -0.00002 0.00001 140 4XX -0.00001 -0.00002 -0.00004 -0.00002 0.00000 141 4YY -0.00001 -0.00001 0.00002 0.00001 0.00000 142 4ZZ 0.00001 0.00001 0.00001 0.00000 0.00000 143 4XY 0.00001 0.00003 -0.00001 0.00000 0.00000 144 4XZ -0.00001 0.00002 -0.00002 0.00000 0.00000 145 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00001 -0.00003 0.00000 0.00000 0.00000 148 2PX -0.00001 -0.00004 0.00001 0.00001 0.00000 149 2PY -0.00001 -0.00002 -0.00001 0.00000 0.00000 150 2PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 151 3S -0.00021 -0.00040 -0.00002 0.00003 0.00000 152 3PX -0.00012 -0.00046 0.00007 0.00012 0.00000 153 3PY -0.00010 -0.00015 -0.00010 0.00001 0.00000 154 3PZ 0.00000 -0.00016 0.00009 0.00000 0.00000 155 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00059 12 4ZZ 0.00010 0.00164 13 4XY 0.00000 0.00000 0.00114 14 4XZ 0.00000 0.00000 0.00000 0.00024 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S -0.00112 -0.00114 0.00241 0.00001 0.00000 17 2S -0.00101 -0.00202 0.00042 0.00000 0.00000 18 3PX -0.00007 -0.00005 0.00003 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00005 21 3 H 1S -0.00053 -0.00112 0.00337 0.00002 0.00001 22 2S -0.00004 -0.00209 0.00061 0.00000 0.00000 23 3PX -0.00007 -0.00004 0.00003 0.00000 0.00000 24 3PY 0.00000 -0.00001 0.00005 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00006 26 4 H 1S -0.00023 0.00086 0.00002 0.00004 0.00325 27 2S 0.00003 0.00148 0.00000 0.00001 0.00059 28 3PX 0.00000 0.00000 -0.00006 -0.00002 0.00000 29 3PY 0.00000 -0.00010 0.00000 0.00000 0.00002 30 3PZ -0.00003 0.00001 0.00000 0.00000 0.00006 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00001 0.00000 0.00000 33 2PX 0.00001 -0.00001 0.00001 0.00000 0.00000 34 2PY 0.00002 -0.00001 0.00003 0.00001 0.00001 35 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 36 3S 0.00002 -0.00007 0.00008 0.00000 -0.00005 37 3PX 0.00005 -0.00010 0.00001 0.00000 -0.00001 38 3PY 0.00012 -0.00015 0.00009 0.00004 -0.00003 39 3PZ 0.00005 -0.00001 0.00004 0.00000 -0.00001 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00003 0.00002 0.00000 0.00000 -0.00001 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S -0.00001 0.00001 0.00000 0.00000 0.00001 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00001 0.00000 0.00000 58 2PX 0.00001 -0.00001 0.00002 0.00002 0.00000 59 2PY 0.00001 -0.00001 0.00003 0.00002 0.00000 60 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 61 3S -0.00003 -0.00011 0.00007 -0.00001 -0.00003 62 3PX 0.00002 -0.00010 0.00004 0.00002 -0.00002 63 3PY 0.00004 -0.00013 0.00005 0.00003 -0.00001 64 3PZ 0.00001 -0.00002 0.00004 0.00000 -0.00001 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00003 -0.00002 -0.00002 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00001 -0.00001 0.00000 0.00001 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S -0.00003 0.00002 0.00001 0.00000 -0.00001 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00002 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ -0.00001 0.00014 0.00000 0.00000 0.00000 91 3S 0.00002 0.00006 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 94 3PZ -0.00012 0.00039 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 -0.00004 0.00000 -0.00001 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 0.00000 0.00000 0.00001 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00002 -0.00005 0.00001 0.00000 0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 N 1S 0.00000 -0.00004 0.00000 0.00000 -0.00007 117 2S 0.00014 0.00131 0.00001 0.00002 0.00172 118 2PX 0.00001 0.00002 0.00045 0.00061 0.00002 119 2PY -0.00029 0.00234 0.00000 0.00002 0.00060 120 2PZ 0.00054 0.00017 0.00002 0.00003 0.00327 121 3S 0.00060 0.00345 0.00001 0.00002 0.00180 122 3PX 0.00001 0.00003 0.00046 0.00075 0.00001 123 3PY -0.00076 0.00288 0.00000 0.00001 -0.00005 124 3PZ 0.00112 0.00041 0.00001 0.00001 0.00093 125 4XX 0.00001 -0.00004 0.00000 0.00000 -0.00002 126 4YY 0.00000 -0.00009 0.00000 0.00000 -0.00001 127 4ZZ -0.00005 0.00007 0.00000 0.00000 -0.00008 128 4XY 0.00000 0.00000 -0.00003 -0.00002 0.00000 129 4XZ 0.00000 0.00000 -0.00004 0.00001 0.00000 130 4YZ -0.00001 -0.00007 0.00000 0.00000 0.00010 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 137 3PX 0.00000 -0.00004 0.00000 -0.00001 0.00000 138 3PY -0.00001 0.00001 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21227 17 2S 0.08367 0.08875 18 3PX 0.00000 0.00000 0.00042 19 3PY 0.00000 0.00000 0.00000 0.00022 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 21 3 H 1S -0.00039 -0.00469 0.00008 0.00001 0.00000 22 2S -0.00507 -0.01089 0.00013 0.00003 0.00000 23 3PX 0.00009 0.00018 0.00001 0.00000 0.00000 24 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00040 -0.00490 0.00001 0.00004 0.00004 27 2S -0.00521 -0.01160 -0.00006 0.00008 0.00014 28 3PX 0.00005 0.00015 0.00000 0.00000 0.00000 29 3PY 0.00004 0.00006 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00008 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00001 -0.00042 0.00000 0.00000 0.00000 35 2PZ 0.00000 -0.00011 0.00000 0.00000 0.00000 36 3S -0.00049 -0.00149 0.00000 -0.00002 0.00000 37 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 38 3PY -0.00088 -0.00232 0.00000 -0.00002 -0.00001 39 3PZ -0.00002 -0.00024 0.00000 -0.00001 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 47 2S -0.00002 -0.00022 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 52 2S 0.00000 0.00009 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00008 0.00000 0.00000 0.00000 58 2PX 0.00000 0.00015 0.00000 0.00000 0.00000 59 2PY 0.00000 0.00016 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00007 0.00000 0.00000 0.00000 61 3S 0.00009 0.00095 0.00000 0.00000 0.00000 62 3PX 0.00010 0.00078 0.00000 0.00000 0.00000 63 3PY 0.00007 0.00077 0.00000 0.00000 0.00000 64 3PZ 0.00001 0.00030 0.00000 0.00000 0.00000 65 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 82 2S 0.00000 0.00002 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00011 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00005 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 90 2PZ -0.00001 -0.00028 0.00000 0.00000 0.00000 91 3S -0.00031 -0.00110 -0.00001 0.00000 -0.00001 92 3PX -0.00022 -0.00018 0.00000 0.00000 0.00001 93 3PY 0.00002 0.00016 0.00000 0.00000 0.00000 94 3PZ -0.00030 -0.00036 -0.00001 0.00000 -0.00002 95 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 97 4ZZ 0.00000 -0.00004 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00024 0.00000 0.00000 0.00000 102 2S 0.00024 0.00214 0.00000 0.00000 0.00002 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00002 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 112 2S -0.00004 -0.00030 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 117 2S -0.00006 -0.00120 0.00000 0.00000 0.00000 118 2PX -0.00007 -0.00147 0.00000 0.00000 0.00000 119 2PY -0.00013 -0.00176 0.00000 0.00000 0.00000 120 2PZ -0.00008 -0.00118 0.00000 0.00000 0.00001 121 3S -0.00169 -0.00510 -0.00003 0.00000 0.00003 122 3PX -0.00034 -0.00308 0.00000 0.00001 0.00000 123 3PY -0.00218 -0.00473 -0.00003 0.00003 0.00008 124 3PZ -0.00171 -0.00394 -0.00002 0.00005 0.00004 125 4XX 0.00001 0.00022 0.00000 0.00000 0.00000 126 4YY 0.00002 0.00013 0.00000 0.00000 0.00000 127 4ZZ -0.00001 -0.00027 0.00000 0.00000 0.00000 128 4XY 0.00005 0.00015 0.00000 0.00000 0.00000 129 4XZ 0.00004 0.00008 0.00000 0.00000 0.00000 130 4YZ 0.00003 0.00002 0.00000 0.00000 0.00000 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00023 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00048 0.00000 0.00000 0.00000 134 2PY -0.00001 0.00084 0.00000 0.00000 0.00000 135 2PZ -0.00001 0.00037 0.00000 0.00000 0.00000 136 3S 0.00045 0.00155 0.00000 0.00001 0.00000 137 3PX 0.00026 0.00216 0.00001 0.00000 0.00001 138 3PY -0.00015 0.00259 0.00002 0.00002 0.00001 139 3PZ -0.00003 0.00129 0.00001 0.00001 0.00000 140 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00005 0.00000 0.00000 0.00000 142 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 143 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00010 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00017 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00007 0.00000 0.00000 0.00000 151 3S -0.00002 0.00092 0.00000 0.00000 0.00000 152 3PX -0.00007 -0.00005 0.00001 0.00000 0.00000 153 3PY -0.00003 0.00082 0.00000 0.00000 0.00000 154 3PZ -0.00004 0.00034 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 156 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21361 22 2S 0.08995 0.09661 23 3PX 0.00000 0.00000 0.00033 24 3PY 0.00000 0.00000 0.00000 0.00030 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 26 4 H 1S -0.00039 -0.00510 0.00000 0.00004 0.00004 27 2S -0.00531 -0.01250 -0.00006 0.00008 0.00014 28 3PX 0.00003 0.00011 0.00000 0.00000 0.00000 29 3PY 0.00005 0.00011 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00008 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00010 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00021 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 36 3S 0.00008 0.00099 0.00000 0.00000 0.00000 37 3PX 0.00011 0.00081 0.00000 0.00000 0.00000 38 3PY 0.00011 0.00111 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00021 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 58 2PX 0.00000 -0.00009 0.00000 0.00000 0.00000 59 2PY -0.00002 -0.00005 0.00000 0.00000 0.00000 60 2PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 61 3S -0.00038 -0.00132 0.00000 -0.00002 0.00000 62 3PX 0.00002 -0.00017 0.00000 0.00000 0.00000 63 3PY -0.00063 -0.00047 0.00001 -0.00001 0.00000 64 3PZ 0.00009 0.00033 0.00000 0.00000 0.00000 65 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 66 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00028 0.00000 0.00000 0.00000 72 2S 0.00030 0.00235 0.00001 0.00001 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00002 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 82 2S -0.00003 -0.00034 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00008 0.00000 0.00000 0.00000 90 2PZ -0.00002 -0.00032 0.00000 0.00000 0.00000 91 3S -0.00042 -0.00154 -0.00001 0.00000 -0.00001 92 3PX -0.00021 -0.00010 0.00000 0.00000 0.00001 93 3PY -0.00002 0.00026 0.00000 0.00000 0.00001 94 3PZ -0.00034 -0.00054 0.00000 0.00000 -0.00002 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 97 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 102 2S -0.00002 -0.00030 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00002 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00033 0.00000 0.00000 0.00000 112 2S 0.00033 0.00259 0.00000 0.00000 0.00002 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 116 16 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 117 2S -0.00007 -0.00119 0.00000 0.00000 0.00000 118 2PX -0.00004 -0.00069 0.00000 0.00000 0.00000 119 2PY -0.00016 -0.00249 0.00000 0.00001 0.00001 120 2PZ -0.00008 -0.00117 0.00000 0.00001 0.00001 121 3S -0.00239 -0.00601 -0.00002 -0.00001 0.00004 122 3PX -0.00004 -0.00111 0.00000 0.00000 -0.00001 123 3PY -0.00172 -0.00564 -0.00002 0.00004 0.00009 124 3PZ -0.00195 -0.00428 -0.00002 0.00005 0.00004 125 4XX 0.00000 0.00009 0.00000 0.00000 0.00000 126 4YY 0.00005 0.00034 0.00000 0.00000 0.00000 127 4ZZ -0.00001 -0.00028 0.00000 0.00000 0.00000 128 4XY 0.00004 0.00014 0.00000 0.00000 0.00000 129 4XZ 0.00003 0.00007 0.00000 0.00000 0.00000 130 4YZ 0.00005 0.00006 0.00000 0.00000 0.00000 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 136 3S 0.00000 -0.00006 0.00000 0.00000 0.00000 137 3PX 0.00001 0.00015 0.00000 0.00000 0.00000 138 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00006 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00001 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21392 27 2S 0.09146 0.10019 28 3PX 0.00000 0.00000 0.00013 29 3PY 0.00000 0.00000 0.00000 0.00020 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00009 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 35 2PZ -0.00001 0.00004 0.00000 0.00000 0.00000 36 3S -0.00008 -0.00031 -0.00001 0.00000 -0.00001 37 3PX -0.00034 -0.00070 0.00000 0.00000 -0.00001 38 3PY 0.00026 0.00032 -0.00001 0.00000 0.00000 39 3PZ -0.00033 0.00030 0.00001 0.00001 -0.00001 40 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00027 0.00000 0.00000 0.00000 47 2S 0.00037 0.00245 0.00000 0.00001 0.00001 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00001 0.00001 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 58 2PX -0.00001 -0.00012 0.00000 0.00000 0.00000 59 2PY 0.00000 -0.00014 0.00000 0.00000 0.00000 60 2PZ -0.00001 0.00008 0.00000 0.00000 0.00000 61 3S -0.00037 -0.00117 -0.00001 0.00000 -0.00001 62 3PX -0.00020 -0.00043 0.00000 0.00000 -0.00001 63 3PY 0.00009 -0.00004 -0.00001 0.00000 0.00000 64 3PZ -0.00040 0.00019 0.00001 0.00001 -0.00001 65 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 70 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 72 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00030 0.00000 0.00000 0.00000 82 2S 0.00032 0.00246 0.00000 0.00001 0.00000 83 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00008 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00038 0.00000 0.00000 0.00000 91 3S 0.00009 0.00103 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00002 0.00003 0.00000 0.00000 0.00000 94 3PZ 0.00016 0.00187 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 102 2S 0.00000 0.00002 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 112 2S 0.00000 0.00002 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 117 2S -0.00006 -0.00096 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 120 2PZ -0.00029 -0.00471 0.00000 0.00000 0.00002 121 3S -0.00233 -0.00533 0.00000 0.00001 -0.00001 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY -0.00019 -0.00016 0.00000 -0.00003 0.00001 124 3PZ -0.00407 -0.01243 0.00000 0.00003 0.00016 125 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 126 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 127 4ZZ 0.00016 0.00075 0.00000 0.00000 0.00001 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ -0.00001 -0.00005 0.00000 0.00000 0.00000 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00001 0.00000 0.00000 0.00000 133 2PX 0.00000 -0.00002 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 135 2PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 136 3S -0.00003 -0.00023 0.00000 0.00000 0.00000 137 3PX -0.00015 -0.00053 0.00000 0.00000 0.00000 138 3PY 0.00001 0.00007 0.00000 0.00000 0.00000 139 3PZ -0.00001 -0.00027 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 C 1S 2.05186 32 2S -0.01246 0.31761 33 2PX 0.00000 0.00000 0.34111 34 2PY 0.00000 0.00000 0.00000 0.37949 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.45683 36 3S -0.03633 0.23953 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07245 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07948 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.12497 40 4XX -0.00111 -0.00509 0.00000 0.00000 0.00000 41 4YY -0.00108 -0.00566 0.00000 0.00000 0.00000 42 4ZZ -0.00107 -0.00542 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 6 H 1S -0.00188 0.03126 0.00132 0.03090 0.06847 47 2S -0.00089 0.01325 0.00056 0.01466 0.03308 48 3PX 0.00000 0.00004 0.00072 -0.00001 0.00002 49 3PY -0.00007 0.00092 0.00001 -0.00001 0.00192 50 3PZ -0.00018 0.00210 0.00007 0.00171 0.00053 51 7 H 1S -0.00188 0.03126 0.00140 0.03207 0.06724 52 2S -0.00089 0.01326 0.00060 0.01523 0.03251 53 3PX 0.00000 0.00004 0.00072 -0.00001 0.00002 54 3PY -0.00007 0.00095 0.00001 -0.00001 0.00194 55 3PZ -0.00018 0.00206 0.00007 0.00174 0.00048 56 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 -0.00005 -0.00019 0.00000 0.00000 58 2PX 0.00000 -0.00023 -0.00079 -0.00004 0.00000 59 2PY 0.00000 -0.00001 -0.00001 -0.00001 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 61 3S 0.00006 -0.00104 -0.00301 0.00013 0.00000 62 3PX 0.00014 -0.00193 -0.00436 -0.00022 0.00000 63 3PY 0.00001 -0.00016 -0.00005 0.00020 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00076 65 4XX 0.00000 0.00002 0.00012 0.00001 0.00000 66 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00011 0.00032 0.00003 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 77 2S 0.00000 -0.00015 -0.00035 0.00003 0.00005 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 82 2S 0.00000 -0.00015 -0.00035 0.00003 0.00005 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00004 -0.00003 -0.00010 -0.00006 88 2PX 0.00000 -0.00005 -0.00001 -0.00013 -0.00002 89 2PY 0.00000 -0.00012 -0.00016 -0.00019 -0.00016 90 2PZ 0.00000 -0.00002 -0.00005 -0.00020 -0.00001 91 3S 0.00006 -0.00084 -0.00026 -0.00139 -0.00131 92 3PX 0.00006 -0.00080 -0.00001 -0.00096 0.00013 93 3PY 0.00011 -0.00140 -0.00102 -0.00096 -0.00143 94 3PZ 0.00000 0.00006 -0.00004 -0.00137 -0.00007 95 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 96 4YY 0.00000 0.00001 0.00001 0.00002 0.00001 97 4ZZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 98 4XY 0.00000 0.00001 0.00001 0.00003 0.00001 99 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 102 2S 0.00000 -0.00008 0.00000 -0.00042 -0.00012 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 107 2S 0.00000 -0.00014 -0.00009 -0.00016 0.00004 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00008 0.00010 0.00021 0.00005 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 N 1S 0.00000 -0.00006 -0.00037 -0.00034 0.00000 117 2S -0.00002 0.00132 0.00813 0.00730 0.00000 118 2PX -0.00021 0.00853 0.01618 0.02124 0.00000 119 2PY -0.00016 0.00679 0.01923 0.00999 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 121 3S 0.00037 -0.00348 0.01501 0.01802 0.00000 122 3PX -0.00127 0.01318 0.00780 0.02737 0.00000 123 3PY -0.00081 0.01025 0.02211 0.00264 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00179 125 4XX -0.00002 0.00061 -0.00051 0.00164 0.00000 126 4YY -0.00002 0.00045 0.00105 -0.00063 0.00000 127 4ZZ 0.00000 -0.00027 -0.00029 -0.00039 0.00000 128 4XY -0.00009 0.00160 0.00132 0.00057 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00070 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00075 131 17 C 1S 0.00000 -0.00040 -0.00189 -0.00053 0.00000 132 2S -0.00037 0.01019 0.03303 0.00965 0.00000 133 2PX -0.00130 0.02191 0.04609 0.02196 0.00000 134 2PY -0.00030 0.00491 0.02048 -0.00023 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00351 136 3S 0.00051 0.00234 0.03254 0.00954 0.00000 137 3PX 0.00141 0.00125 0.00115 0.00276 0.00000 138 3PY 0.00038 -0.00023 0.00209 0.00066 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00211 140 4XX -0.00013 0.00197 0.00070 0.00155 0.00000 141 4YY -0.00001 0.00004 -0.00037 -0.00011 0.00000 142 4ZZ 0.00000 -0.00023 -0.00051 -0.00018 0.00000 143 4XY -0.00010 0.00122 0.00107 -0.00002 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 -0.00003 -0.00001 0.00000 148 2PX 0.00000 -0.00004 -0.00021 -0.00006 0.00000 149 2PY 0.00000 -0.00002 -0.00004 -0.00001 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 151 3S 0.00000 0.00031 -0.00091 -0.00024 0.00000 152 3PX 0.00004 -0.00063 -0.00338 -0.00130 0.00000 153 3PY 0.00002 -0.00042 -0.00074 -0.00001 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00046 155 4XX 0.00000 -0.00001 -0.00002 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 -0.00001 -0.00001 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.39764 37 3PX 0.00000 0.06991 38 3PY 0.00000 0.00000 0.06041 39 3PZ 0.00000 0.00000 0.00000 0.10676 40 4XX -0.00750 0.00000 0.00000 0.00000 0.00198 41 4YY -0.00496 0.00000 0.00000 0.00000 -0.00001 42 4ZZ -0.00207 0.00000 0.00000 0.00000 -0.00025 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 6 H 1S 0.04623 0.00136 0.01597 0.04651 -0.00114 47 2S 0.02415 0.00088 0.01198 0.03546 -0.00212 48 3PX 0.00003 0.00039 -0.00001 0.00000 0.00000 49 3PY 0.00051 0.00000 0.00003 0.00046 0.00000 50 3PZ 0.00127 0.00002 0.00031 -0.00005 -0.00005 51 7 H 1S 0.04605 0.00144 0.01668 0.04572 -0.00114 52 2S 0.02378 0.00094 0.01254 0.03488 -0.00212 53 3PX 0.00003 0.00039 -0.00001 0.00000 0.00000 54 3PY 0.00053 0.00000 0.00002 0.00046 -0.00001 55 3PZ 0.00125 0.00003 0.00032 -0.00005 -0.00005 56 8 C 1S 0.00007 0.00022 0.00000 0.00000 0.00000 57 2S -0.00181 -0.00129 -0.00002 0.00000 0.00002 58 2PX -0.00577 -0.00164 -0.00050 0.00000 0.00018 59 2PY -0.00040 0.00023 0.00032 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 61 3S -0.00381 -0.00555 0.00028 0.00000 0.00011 62 3PX -0.00877 -0.00261 -0.00058 0.00000 0.00050 63 3PY -0.00109 0.00029 0.00153 0.00000 0.00000 64 3PZ 0.00000 0.00000 0.00000 -0.00272 0.00000 65 4XX 0.00003 0.00027 0.00002 0.00000 0.00001 66 4YY 0.00007 -0.00008 0.00000 0.00000 0.00000 67 4ZZ -0.00004 0.00001 0.00000 0.00000 0.00000 68 4XY 0.00005 0.00005 -0.00006 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00015 0.00003 0.00005 0.00000 0.00000 72 2S 0.00173 0.00088 0.00033 0.00000 -0.00002 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S -0.00061 -0.00004 0.00004 -0.00025 0.00000 77 2S -0.00172 0.00000 0.00013 -0.00018 -0.00005 78 3PX -0.00003 0.00000 0.00001 0.00001 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 81 11 H 1S -0.00061 -0.00003 0.00004 -0.00025 0.00000 82 2S -0.00172 0.00001 0.00013 -0.00018 -0.00005 83 3PX -0.00003 0.00000 0.00001 0.00001 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 86 12 C 1S 0.00004 0.00001 0.00006 0.00009 0.00000 87 2S -0.00038 -0.00022 -0.00056 -0.00108 0.00000 88 2PX -0.00138 -0.00002 -0.00140 0.00013 0.00000 89 2PY -0.00108 -0.00183 -0.00008 -0.00095 -0.00001 90 2PZ -0.00028 -0.00001 -0.00172 -0.00009 -0.00001 91 3S -0.00157 -0.00018 -0.00134 -0.00378 -0.00002 92 3PX -0.00365 0.00037 -0.00236 0.00057 0.00001 93 3PY -0.00131 -0.00249 0.00021 -0.00230 -0.00020 94 3PZ 0.00012 0.00073 -0.00263 0.00004 -0.00007 95 4XX 0.00005 0.00004 0.00003 0.00005 0.00000 96 4YY 0.00002 0.00005 0.00012 0.00005 0.00000 97 4ZZ -0.00007 -0.00010 -0.00015 -0.00002 0.00000 98 4XY 0.00008 0.00001 0.00009 0.00004 0.00000 99 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 100 4YZ -0.00005 -0.00001 -0.00003 -0.00001 0.00000 101 13 H 1S -0.00049 0.00000 -0.00088 -0.00003 0.00000 102 2S -0.00151 0.00002 -0.00231 -0.00027 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY -0.00002 0.00000 -0.00002 -0.00001 0.00000 105 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 106 14 H 1S -0.00008 -0.00034 0.00026 -0.00032 0.00000 107 2S -0.00030 -0.00070 0.00031 0.00031 -0.00002 108 3PX -0.00001 0.00000 -0.00001 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 110 3PZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 111 15 H 1S 0.00008 0.00011 0.00011 0.00000 0.00000 112 2S 0.00099 0.00082 0.00110 0.00022 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 N 1S 0.00094 0.00012 -0.00003 0.00000 -0.00002 117 2S -0.01321 -0.00130 0.00051 0.00000 0.00077 118 2PX 0.00824 0.00194 0.00965 0.00000 -0.00051 119 2PY 0.00158 0.00841 0.00031 0.00000 0.00193 120 2PZ 0.00000 0.00000 0.00000 -0.00189 0.00000 121 3S -0.05122 -0.00569 0.00281 0.00000 0.00278 122 3PX 0.00830 -0.00142 0.01379 0.00000 -0.00055 123 3PY -0.00455 0.01041 -0.00393 0.00000 0.00306 124 3PZ 0.00000 0.00000 0.00000 -0.00136 0.00000 125 4XX 0.00126 -0.00037 0.00129 0.00000 0.00004 126 4YY 0.00071 0.00154 -0.00075 0.00000 -0.00008 127 4ZZ -0.00049 -0.00056 -0.00029 0.00000 -0.00003 128 4XY 0.00106 0.00008 0.00001 0.00000 -0.00007 129 4XZ 0.00000 0.00000 0.00000 0.00049 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00050 0.00000 131 17 C 1S 0.00288 0.00079 -0.00003 0.00000 -0.00016 132 2S -0.01771 0.00530 0.00369 0.00000 0.00247 133 2PX 0.04258 0.01425 0.01373 0.00000 -0.00004 134 2PY 0.00986 0.01654 -0.00367 0.00000 0.00211 135 2PZ 0.00000 0.00000 0.00000 0.00211 0.00000 136 3S -0.04312 0.01291 0.00431 0.00000 0.00312 137 3PX -0.03879 -0.00060 -0.00344 0.00000 0.00045 138 3PY -0.00984 0.00111 0.00270 0.00000 0.00174 139 3PZ 0.00000 0.00000 0.00000 -0.00569 0.00000 140 4XX 0.00317 0.00136 0.00102 0.00000 0.00011 141 4YY 0.00161 -0.00003 -0.00024 0.00000 -0.00020 142 4ZZ 0.00070 0.00030 -0.00003 0.00000 -0.00004 143 4XY 0.00052 0.00000 0.00011 0.00000 -0.00011 144 4XZ 0.00000 0.00000 0.00000 0.00092 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00028 0.00000 146 18 N 1S 0.00003 0.00009 0.00002 0.00000 0.00000 147 2S -0.00059 -0.00124 -0.00018 0.00000 0.00000 148 2PX -0.00496 -0.00753 -0.00237 0.00000 0.00000 149 2PY -0.00159 -0.00080 -0.00013 0.00000 0.00001 150 2PZ 0.00000 0.00000 0.00000 -0.00046 0.00000 151 3S 0.00093 -0.00322 -0.00021 0.00000 -0.00010 152 3PX -0.01620 -0.01680 -0.00608 0.00000 -0.00009 153 3PY -0.00584 -0.00206 0.00007 0.00000 0.00036 154 3PZ 0.00000 0.00000 0.00000 -0.00213 0.00000 155 4XX -0.00056 -0.00082 -0.00020 0.00000 0.00000 156 4YY 0.00003 0.00030 0.00002 0.00000 0.00000 157 4ZZ 0.00016 0.00027 0.00007 0.00000 0.00000 158 4XY -0.00028 -0.00021 -0.00003 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00096 42 4ZZ 0.00004 0.00133 43 4XY 0.00000 0.00000 0.00196 44 4XZ 0.00000 0.00000 0.00000 0.00057 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00137 46 6 H 1S -0.00088 0.00172 0.00004 0.00009 0.00292 47 2S -0.00044 0.00188 0.00001 0.00002 0.00055 48 3PX 0.00000 0.00000 -0.00004 0.00001 0.00000 49 3PY 0.00000 -0.00005 0.00000 0.00000 0.00002 50 3PZ -0.00007 0.00003 0.00000 0.00000 0.00003 51 7 H 1S -0.00084 0.00161 0.00004 0.00009 0.00298 52 2S -0.00037 0.00180 0.00001 0.00002 0.00056 53 3PX 0.00000 0.00000 -0.00004 0.00001 0.00000 54 3PY 0.00000 -0.00005 0.00000 0.00000 0.00003 55 3PZ -0.00007 0.00003 0.00000 0.00000 0.00003 56 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PX -0.00001 0.00000 -0.00001 0.00000 0.00000 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S -0.00001 -0.00001 -0.00003 0.00000 0.00000 62 3PX -0.00020 0.00001 -0.00005 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 64 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00001 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00002 0.00001 0.00001 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00002 0.00001 0.00001 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00001 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 89 2PY 0.00001 0.00001 0.00000 0.00001 0.00004 90 2PZ 0.00002 0.00000 0.00000 0.00001 0.00002 91 3S -0.00007 0.00009 -0.00003 0.00000 0.00007 92 3PX -0.00003 0.00004 0.00000 0.00000 0.00004 93 3PY 0.00009 0.00016 -0.00005 0.00000 0.00012 94 3PZ 0.00003 0.00003 -0.00002 0.00001 0.00003 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 0.00001 0.00000 0.00000 0.00001 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00004 0.00000 -0.00001 -0.00002 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00001 0.00000 0.00000 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 N 1S -0.00001 0.00000 -0.00007 0.00000 0.00000 117 2S 0.00043 -0.00015 0.00182 0.00000 0.00000 118 2PX 0.00136 -0.00030 0.00244 0.00000 0.00000 119 2PY -0.00035 -0.00031 0.00136 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00053 0.00061 121 3S 0.00129 -0.00140 0.00197 0.00000 0.00000 122 3PX 0.00225 -0.00149 0.00058 0.00000 0.00000 123 3PY -0.00069 -0.00142 0.00022 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00076 0.00066 125 4XX -0.00005 -0.00003 -0.00007 0.00000 0.00000 126 4YY -0.00001 0.00001 0.00001 0.00000 0.00000 127 4ZZ 0.00000 0.00002 -0.00003 0.00000 0.00000 128 4XY 0.00002 -0.00003 0.00012 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00002 130 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00006 131 17 C 1S 0.00000 0.00000 -0.00012 0.00000 0.00000 132 2S -0.00023 -0.00050 0.00152 0.00000 0.00000 133 2PX -0.00030 -0.00091 0.00265 0.00000 0.00000 134 2PY -0.00015 -0.00029 -0.00002 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00138 0.00042 136 3S -0.00033 -0.00130 0.00072 0.00000 0.00000 137 3PX 0.00076 -0.00019 0.00025 0.00000 0.00000 138 3PY -0.00049 -0.00031 0.00032 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00091 0.00037 140 4XX -0.00007 -0.00007 -0.00014 0.00000 0.00000 141 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00002 -0.00003 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00003 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 -0.00011 -0.00011 145 4YZ 0.00000 0.00000 0.00000 -0.00004 -0.00001 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 149 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S -0.00001 0.00001 -0.00005 0.00000 0.00000 152 3PX 0.00017 0.00009 0.00014 0.00000 0.00000 153 3PY -0.00004 -0.00002 -0.00006 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00011 0.00005 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.21270 47 2S 0.08454 0.08891 48 3PX 0.00000 0.00000 0.00009 49 3PY 0.00000 0.00000 0.00000 0.00025 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 51 7 H 1S -0.00036 -0.00483 0.00000 0.00000 0.00009 52 2S -0.00483 -0.01142 0.00000 0.00000 0.00016 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00009 0.00016 0.00000 0.00000 0.00001 56 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S -0.00001 -0.00014 0.00000 0.00000 0.00000 58 2PX -0.00002 -0.00032 0.00000 0.00000 0.00000 59 2PY 0.00000 0.00008 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00011 0.00000 0.00000 0.00000 61 3S -0.00037 -0.00097 -0.00001 0.00000 -0.00001 62 3PX -0.00028 -0.00034 -0.00002 -0.00001 -0.00001 63 3PY -0.00002 0.00026 0.00001 0.00000 0.00000 64 3PZ -0.00022 0.00004 0.00001 0.00000 0.00000 65 4XX 0.00000 -0.00006 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00001 -0.00003 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 77 2S -0.00004 -0.00039 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00040 0.00000 0.00000 0.00000 82 2S 0.00030 0.00271 0.00002 0.00000 0.00000 83 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00007 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00022 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00011 0.00000 0.00000 0.00000 91 3S 0.00006 0.00071 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00015 0.00000 0.00000 0.00000 93 3PY 0.00012 0.00141 0.00000 0.00000 0.00000 94 3PZ 0.00008 0.00060 0.00000 0.00000 0.00000 95 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 96 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 0.00009 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 0.00001 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 117 2S -0.00006 -0.00097 0.00000 0.00000 0.00000 118 2PX -0.00005 -0.00080 0.00000 0.00001 0.00000 119 2PY -0.00017 -0.00269 0.00000 0.00001 0.00000 120 2PZ -0.00006 -0.00110 0.00000 0.00000 0.00000 121 3S -0.00238 -0.00572 0.00002 0.00001 -0.00003 122 3PX -0.00144 -0.00293 0.00001 0.00006 -0.00002 123 3PY -0.00281 -0.00784 0.00006 0.00007 -0.00003 124 3PZ -0.00042 -0.00225 0.00001 0.00000 0.00000 125 4XX -0.00001 -0.00021 0.00000 0.00000 0.00000 126 4YY 0.00004 0.00017 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00019 0.00000 0.00000 0.00000 128 4XY 0.00002 -0.00001 0.00000 0.00000 0.00000 129 4XZ 0.00002 0.00004 0.00000 0.00000 0.00000 130 4YZ 0.00005 0.00016 0.00000 0.00000 0.00000 131 17 C 1S 0.00000 0.00018 0.00000 0.00000 0.00000 132 2S -0.00020 -0.00296 0.00002 0.00001 0.00000 133 2PX -0.00031 -0.00227 0.00003 0.00002 0.00000 134 2PY -0.00018 -0.00186 0.00003 0.00001 0.00000 135 2PZ -0.00003 -0.00133 0.00001 0.00001 0.00000 136 3S -0.00316 -0.00739 0.00009 0.00001 -0.00005 137 3PX -0.00034 -0.00029 -0.00001 -0.00001 -0.00002 138 3PY -0.00094 -0.00269 0.00004 0.00000 0.00000 139 3PZ -0.00170 -0.00492 0.00005 0.00001 0.00000 140 4XX -0.00001 -0.00024 0.00000 0.00000 0.00000 141 4YY 0.00003 0.00028 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00008 0.00000 0.00000 0.00000 143 4XY 0.00005 0.00008 0.00000 0.00000 0.00000 144 4XZ 0.00007 0.00020 0.00000 0.00000 0.00000 145 4YZ 0.00004 0.00011 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00001 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00015 0.00000 0.00000 0.00000 149 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 150 2PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 151 3S 0.00003 0.00003 0.00000 0.00000 0.00000 152 3PX 0.00011 0.00096 0.00000 0.00000 0.00000 153 3PY -0.00005 -0.00049 0.00000 0.00000 0.00000 154 3PZ -0.00008 -0.00085 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 156 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.21273 52 2S 0.08461 0.08906 53 3PX 0.00000 0.00000 0.00009 54 3PY 0.00000 0.00000 0.00000 0.00025 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 56 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S -0.00001 -0.00014 0.00000 0.00000 0.00000 58 2PX -0.00002 -0.00032 0.00000 0.00000 0.00000 59 2PY 0.00000 0.00008 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00011 0.00000 0.00000 0.00000 61 3S -0.00037 -0.00098 -0.00001 0.00000 -0.00001 62 3PX -0.00029 -0.00035 -0.00002 -0.00001 -0.00001 63 3PY -0.00002 0.00027 0.00001 0.00000 0.00000 64 3PZ -0.00021 0.00004 0.00001 0.00000 0.00000 65 4XX 0.00000 -0.00006 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00003 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00001 -0.00003 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00040 0.00000 0.00000 0.00000 77 2S 0.00030 0.00272 0.00002 0.00000 0.00000 78 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 82 2S -0.00004 -0.00039 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 88 2PX 0.00000 -0.00003 0.00000 0.00000 0.00000 89 2PY -0.00002 -0.00002 0.00000 0.00000 0.00000 90 2PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 91 3S -0.00034 -0.00097 0.00000 -0.00002 0.00000 92 3PX 0.00001 -0.00001 0.00000 0.00000 0.00000 93 3PY -0.00067 -0.00056 0.00000 -0.00002 0.00000 94 3PZ 0.00002 -0.00014 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 102 2S -0.00001 -0.00022 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00037 0.00000 0.00000 0.00000 107 2S 0.00027 0.00244 0.00000 0.00001 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00001 -0.00005 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 117 2S -0.00006 -0.00097 0.00000 0.00000 0.00000 118 2PX -0.00005 -0.00079 0.00000 0.00001 0.00000 119 2PY -0.00017 -0.00274 0.00000 0.00001 0.00000 120 2PZ -0.00006 -0.00106 0.00000 0.00000 0.00000 121 3S -0.00238 -0.00573 0.00002 0.00001 -0.00003 122 3PX -0.00144 -0.00291 0.00001 0.00006 -0.00002 123 3PY -0.00284 -0.00795 0.00006 0.00007 -0.00003 124 3PZ -0.00040 -0.00216 0.00000 0.00000 0.00000 125 4XX -0.00001 -0.00021 0.00000 0.00000 0.00000 126 4YY 0.00004 0.00018 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00018 0.00000 0.00000 0.00000 128 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00002 0.00004 0.00000 0.00000 0.00000 130 4YZ 0.00005 0.00016 0.00000 0.00000 0.00000 131 17 C 1S 0.00000 0.00018 0.00000 0.00000 0.00000 132 2S -0.00020 -0.00295 0.00002 0.00001 0.00000 133 2PX -0.00031 -0.00229 0.00003 0.00002 0.00000 134 2PY -0.00019 -0.00191 0.00003 0.00001 0.00000 135 2PZ -0.00003 -0.00129 0.00001 0.00001 0.00000 136 3S -0.00315 -0.00739 0.00009 0.00001 -0.00005 137 3PX -0.00029 -0.00014 -0.00001 -0.00001 -0.00002 138 3PY -0.00095 -0.00273 0.00004 0.00000 0.00000 139 3PZ -0.00164 -0.00480 0.00005 0.00001 0.00000 140 4XX -0.00001 -0.00024 0.00000 0.00000 0.00000 141 4YY 0.00003 0.00028 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00008 0.00000 0.00000 0.00000 143 4XY 0.00005 0.00008 0.00000 0.00000 0.00000 144 4XZ 0.00006 0.00019 0.00000 0.00000 0.00000 145 4YZ 0.00004 0.00011 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00001 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00015 0.00000 0.00000 0.00000 149 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 150 2PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 151 3S 0.00003 0.00003 0.00000 0.00000 0.00000 152 3PX 0.00011 0.00100 0.00000 0.00000 0.00000 153 3PY -0.00005 -0.00049 0.00000 0.00000 0.00000 154 3PZ -0.00008 -0.00083 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 156 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 C 1S 2.05267 57 2S -0.01291 0.31601 58 2PX 0.00000 0.00000 0.33371 59 2PY 0.00000 0.00000 0.00000 0.40528 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.43938 61 3S -0.03286 0.23313 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 0.06300 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.09856 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.11451 65 4XX -0.00110 -0.00588 0.00000 0.00000 0.00000 66 4YY -0.00110 -0.00557 0.00000 0.00000 0.00000 67 4ZZ -0.00110 -0.00550 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S -0.00193 0.03147 0.05434 0.04632 0.00000 72 2S -0.00107 0.01496 0.02769 0.02395 0.00000 73 3PX -0.00014 0.00166 0.00057 0.00187 0.00000 74 3PY -0.00013 0.00143 0.00134 -0.00005 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00115 76 10 H 1S -0.00191 0.03121 0.00003 0.03227 0.06820 77 2S -0.00097 0.01430 -0.00001 0.01673 0.03572 78 3PX 0.00000 0.00000 0.00080 0.00004 0.00004 79 3PY -0.00008 0.00098 0.00002 -0.00003 0.00185 80 3PZ -0.00018 0.00210 0.00001 0.00165 0.00047 81 11 H 1S -0.00191 0.03121 0.00002 0.03123 0.06926 82 2S -0.00097 0.01430 -0.00001 0.01618 0.03627 83 3PX 0.00000 0.00000 0.00080 0.00004 0.00004 84 3PY -0.00008 0.00095 0.00002 -0.00002 0.00182 85 3PZ -0.00018 0.00213 0.00001 0.00163 0.00052 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00004 -0.00004 -0.00009 -0.00007 88 2PX 0.00000 -0.00009 -0.00004 -0.00017 -0.00005 89 2PY 0.00000 -0.00009 -0.00021 -0.00006 -0.00015 90 2PZ 0.00000 -0.00003 -0.00009 -0.00017 -0.00001 91 3S 0.00006 -0.00073 -0.00016 -0.00148 -0.00167 92 3PX 0.00011 -0.00128 -0.00025 -0.00123 0.00011 93 3PY 0.00008 -0.00090 -0.00142 -0.00002 -0.00109 94 3PZ 0.00000 0.00005 -0.00011 -0.00127 -0.00008 95 4XX 0.00000 0.00001 0.00001 0.00002 0.00001 96 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 97 4ZZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 98 4XY 0.00000 0.00001 0.00002 0.00003 0.00002 99 4XZ 0.00000 0.00000 0.00002 0.00002 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00008 0.00015 0.00015 0.00007 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 107 2S 0.00000 -0.00014 -0.00012 -0.00013 0.00008 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 112 2S 0.00000 -0.00015 -0.00009 -0.00005 -0.00004 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 N 1S 0.00000 -0.00007 -0.00061 -0.00020 0.00000 117 2S -0.00002 0.00132 0.01310 0.00431 0.00000 118 2PX -0.00030 0.01134 0.03547 0.01591 0.00000 119 2PY -0.00010 0.00388 0.01609 0.00147 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00007 121 3S 0.00012 -0.00226 0.02905 0.00906 0.00000 122 3PX -0.00161 0.01634 0.02460 0.01952 0.00000 123 3PY -0.00064 0.00648 0.02017 -0.00267 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00278 125 4XX -0.00007 0.00150 -0.00068 0.00202 0.00000 126 4YY 0.00000 -0.00006 0.00037 -0.00024 0.00000 127 4ZZ 0.00000 -0.00030 -0.00040 -0.00023 0.00000 128 4XY -0.00008 0.00125 0.00184 -0.00013 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00108 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00050 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00003 0.00014 0.00000 0.00000 137 3PX 0.00000 0.00009 0.00036 -0.00002 0.00000 138 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3S 0.29872 62 3PX 0.00000 0.04225 63 3PY 0.00000 0.00000 0.07768 64 3PZ 0.00000 0.00000 0.00000 0.09332 65 4XX -0.00655 0.00000 0.00000 0.00000 0.00182 66 4YY -0.00377 0.00000 0.00000 0.00000 0.00006 67 4ZZ -0.00249 0.00000 0.00000 0.00000 -0.00025 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.04498 0.03006 0.03228 0.00000 0.00014 72 2S 0.02532 0.02461 0.02605 0.00000 0.00076 73 3PX 0.00089 -0.00012 0.00042 0.00000 0.00001 74 3PY 0.00088 0.00020 -0.00001 0.00000 -0.00012 75 3PZ 0.00000 0.00000 0.00000 0.00071 0.00000 76 10 H 1S 0.04403 -0.00031 0.01878 0.04372 -0.00114 77 2S 0.02331 -0.00024 0.01545 0.03590 -0.00216 78 3PX 0.00000 0.00039 0.00001 0.00001 0.00000 79 3PY 0.00054 0.00000 0.00009 0.00042 -0.00001 80 3PZ 0.00122 0.00000 0.00034 -0.00004 -0.00005 81 11 H 1S 0.04403 -0.00030 0.01814 0.04435 -0.00114 82 2S 0.02331 -0.00024 0.01492 0.03642 -0.00216 83 3PX 0.00000 0.00039 0.00001 0.00001 0.00000 84 3PY 0.00052 0.00000 0.00010 0.00041 -0.00001 85 3PZ 0.00124 0.00000 0.00033 -0.00004 -0.00005 86 12 C 1S 0.00006 0.00000 0.00008 0.00009 0.00000 87 2S -0.00079 0.00001 -0.00091 -0.00106 0.00000 88 2PX -0.00199 -0.00021 -0.00118 0.00021 0.00000 89 2PY -0.00137 -0.00132 -0.00002 -0.00112 -0.00001 90 2PZ -0.00011 -0.00020 -0.00131 -0.00009 -0.00001 91 3S -0.00142 0.00093 -0.00275 -0.00417 -0.00012 92 3PX -0.00496 -0.00012 -0.00203 0.00093 -0.00005 93 3PY -0.00257 -0.00200 0.00030 -0.00191 -0.00016 94 3PZ 0.00093 0.00048 -0.00216 0.00003 -0.00009 95 4XX 0.00016 0.00005 0.00014 0.00010 0.00000 96 4YY -0.00003 0.00002 0.00004 0.00001 0.00000 97 4ZZ -0.00011 -0.00010 -0.00013 -0.00003 0.00000 98 4XY 0.00007 0.00003 0.00005 0.00004 0.00000 99 4XZ -0.00001 0.00002 0.00003 0.00000 0.00000 100 4YZ -0.00003 -0.00002 -0.00001 -0.00001 0.00000 101 13 H 1S 0.00009 0.00010 0.00007 0.00001 0.00000 102 2S 0.00095 0.00077 0.00075 0.00032 0.00001 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S -0.00037 -0.00020 0.00009 -0.00041 0.00000 107 2S -0.00117 -0.00043 -0.00005 0.00018 -0.00003 108 3PX -0.00001 0.00000 -0.00001 0.00001 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 110 3PZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 111 15 H 1S -0.00038 0.00002 -0.00063 0.00009 0.00000 112 2S -0.00132 -0.00017 -0.00047 0.00033 0.00002 113 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 114 3PY -0.00002 0.00000 -0.00001 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 N 1S 0.00088 -0.00009 -0.00003 0.00000 -0.00006 117 2S -0.01320 0.00114 0.00037 0.00000 0.00172 118 2PX 0.00606 0.00781 0.00506 0.00000 0.00111 119 2PY 0.00211 0.00481 -0.00217 0.00000 0.00235 120 2PZ 0.00000 0.00000 0.00000 -0.00230 0.00000 121 3S -0.04407 0.00342 0.00067 0.00000 0.00420 122 3PX 0.00138 0.00298 0.00754 0.00000 0.00149 123 3PY 0.00165 0.00721 -0.00494 0.00000 0.00275 124 3PZ 0.00000 0.00000 0.00000 -0.00176 0.00000 125 4XX 0.00249 -0.00042 0.00150 0.00000 0.00006 126 4YY 0.00008 0.00077 -0.00058 0.00000 -0.00006 127 4ZZ -0.00094 -0.00040 -0.00030 0.00000 -0.00005 128 4XY 0.00068 0.00021 0.00011 0.00000 -0.00006 129 4XZ 0.00000 0.00000 0.00000 0.00071 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00030 0.00000 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00001 0.00002 0.00000 0.00000 0.00000 133 2PX 0.00010 0.00024 0.00001 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00038 0.00095 -0.00002 0.00000 0.00000 137 3PX 0.00038 0.00147 -0.00009 0.00000 0.00000 138 3PY -0.00003 -0.00002 0.00011 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00005 0.00000 140 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PX -0.00002 -0.00001 0.00000 0.00000 0.00000 153 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4YY 0.00056 67 4ZZ 0.00007 0.00136 68 4XY 0.00000 0.00000 0.00163 69 4XZ 0.00000 0.00000 0.00000 0.00025 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00121 71 9 H 1S 0.00024 -0.00118 0.00345 0.00000 0.00000 72 2S 0.00057 -0.00217 0.00062 0.00000 0.00000 73 3PX -0.00002 -0.00005 0.00005 0.00000 0.00000 74 3PY -0.00001 -0.00001 0.00005 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00007 76 10 H 1S -0.00081 0.00163 0.00000 -0.00001 0.00311 77 2S -0.00045 0.00193 0.00000 0.00000 0.00057 78 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 79 3PY 0.00000 -0.00007 0.00000 0.00000 0.00003 80 3PZ -0.00007 0.00002 0.00000 0.00000 0.00003 81 11 H 1S -0.00085 0.00172 0.00000 -0.00001 0.00306 82 2S -0.00051 0.00200 0.00000 0.00000 0.00056 83 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 84 3PY 0.00000 -0.00007 0.00000 0.00000 0.00002 85 3PZ -0.00007 0.00002 0.00000 0.00000 0.00003 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00001 88 2PX 0.00001 0.00001 0.00000 0.00000 0.00002 89 2PY 0.00001 0.00001 0.00001 0.00002 0.00002 90 2PZ 0.00001 0.00000 0.00001 0.00001 0.00001 91 3S -0.00001 0.00013 -0.00003 0.00000 0.00007 92 3PX 0.00005 0.00010 -0.00001 0.00001 0.00005 93 3PY 0.00007 0.00011 0.00000 0.00004 0.00005 94 3PZ 0.00004 0.00003 0.00000 0.00001 0.00002 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 0.00000 0.00000 -0.00001 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00005 0.00000 -0.00002 -0.00002 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00001 0.00000 -0.00001 0.00000 0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 N 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 117 2S -0.00001 -0.00017 0.00149 0.00000 0.00000 118 2PX -0.00001 -0.00046 0.00326 0.00000 0.00000 119 2PY -0.00016 -0.00022 0.00011 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00078 0.00039 121 3S 0.00003 -0.00135 0.00154 0.00000 0.00000 122 3PX 0.00019 -0.00207 0.00099 0.00000 0.00000 123 3PY -0.00071 -0.00090 -0.00009 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00095 0.00041 125 4XX -0.00004 -0.00005 -0.00009 0.00000 0.00000 126 4YY 0.00000 0.00001 -0.00001 0.00000 0.00000 127 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 128 4XY -0.00001 -0.00001 0.00007 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00004 130 4YZ 0.00000 0.00000 0.00000 -0.00002 -0.00002 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 9 H 1S 0.21330 72 2S 0.08941 0.09541 73 3PX 0.00000 0.00000 0.00035 74 3PY 0.00000 0.00000 0.00000 0.00025 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 76 10 H 1S -0.00039 -0.00503 0.00000 0.00005 0.00004 77 2S -0.00521 -0.01213 -0.00005 0.00008 0.00014 78 3PX 0.00003 0.00012 0.00000 0.00000 0.00000 79 3PY 0.00005 0.00011 0.00000 0.00000 0.00000 80 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 81 11 H 1S -0.00039 -0.00503 0.00000 0.00005 0.00004 82 2S -0.00521 -0.01213 -0.00005 0.00008 0.00014 83 3PX 0.00003 0.00012 0.00000 0.00000 0.00000 84 3PY 0.00005 0.00011 0.00000 0.00000 0.00000 85 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 88 2PX -0.00001 0.00007 0.00000 0.00000 0.00000 89 2PY 0.00000 -0.00013 0.00000 0.00000 0.00000 90 2PZ -0.00001 -0.00011 0.00000 0.00000 0.00000 91 3S -0.00036 -0.00120 -0.00001 0.00000 -0.00001 92 3PX -0.00042 0.00018 -0.00001 0.00001 0.00001 93 3PY 0.00006 -0.00010 0.00000 0.00000 0.00000 94 3PZ -0.00024 -0.00055 -0.00001 0.00000 0.00000 95 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 98 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 99 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 -0.00001 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 107 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00030 0.00000 0.00000 0.00000 112 2S 0.00028 0.00235 0.00000 0.00001 0.00000 113 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 117 2S -0.00007 -0.00112 0.00000 0.00000 0.00000 118 2PX -0.00028 -0.00446 0.00002 0.00000 0.00000 119 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S -0.00220 -0.00547 0.00001 0.00000 0.00000 122 3PX -0.00388 -0.01138 0.00020 0.00000 0.00000 123 3PY -0.00003 -0.00002 0.00000 -0.00003 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00016 0.00070 0.00001 0.00000 0.00000 126 4YY -0.00001 -0.00018 0.00000 0.00000 0.00000 127 4ZZ 0.00000 -0.00010 0.00000 0.00000 0.00000 128 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 -0.00007 0.00000 0.00000 0.00000 137 3PX 0.00000 -0.00014 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 10 H 1S 0.21387 77 2S 0.09098 0.09941 78 3PX 0.00000 0.00000 0.00011 79 3PY 0.00000 0.00000 0.00000 0.00026 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 81 11 H 1S -0.00040 -0.00530 0.00000 0.00000 0.00008 82 2S -0.00530 -0.01261 0.00000 0.00000 0.00016 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00008 0.00016 0.00000 0.00000 0.00001 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00012 0.00000 0.00000 0.00000 88 2PX 0.00000 -0.00008 0.00000 0.00000 0.00000 89 2PY -0.00002 -0.00004 0.00000 0.00000 0.00000 90 2PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 91 3S -0.00038 -0.00130 0.00000 -0.00002 0.00000 92 3PX 0.00004 0.00023 0.00000 -0.00001 0.00000 93 3PY -0.00060 -0.00046 -0.00001 -0.00001 0.00000 94 3PZ 0.00002 -0.00011 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 0.00002 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00032 0.00000 0.00000 0.00000 107 2S 0.00030 0.00246 0.00001 0.00001 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 112 2S -0.00003 -0.00034 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 117 2S -0.00006 -0.00098 0.00000 0.00000 0.00000 118 2PX -0.00011 -0.00159 0.00001 0.00000 0.00000 119 2PY -0.00012 -0.00205 0.00000 0.00000 0.00000 120 2PZ -0.00006 -0.00105 0.00000 0.00000 0.00000 121 3S -0.00192 -0.00459 0.00004 0.00000 -0.00002 122 3PX -0.00232 -0.00514 0.00007 0.00004 -0.00003 123 3PY -0.00162 -0.00543 0.00007 0.00002 -0.00001 124 3PZ -0.00034 -0.00209 0.00000 0.00000 0.00000 125 4XX -0.00001 -0.00027 0.00000 0.00000 0.00000 126 4YY 0.00002 0.00017 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00017 0.00000 0.00000 0.00000 128 4XY 0.00004 0.00006 0.00000 0.00000 0.00000 129 4XZ 0.00004 0.00010 0.00000 0.00000 0.00000 130 4YZ 0.00004 0.00013 0.00000 0.00000 0.00000 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00002 0.00000 0.00000 0.00000 137 3PX 0.00001 0.00010 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 11 H 1S 0.21387 82 2S 0.09098 0.09941 83 3PX 0.00000 0.00000 0.00011 84 3PY 0.00000 0.00000 0.00000 0.00025 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00008 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00010 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00017 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00012 0.00000 0.00000 0.00000 91 3S 0.00009 0.00099 0.00000 0.00000 0.00000 92 3PX 0.00002 0.00047 0.00000 0.00000 0.00000 93 3PY 0.00008 0.00089 0.00000 0.00000 0.00000 94 3PZ 0.00009 0.00065 0.00000 0.00000 0.00000 95 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 98 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 112 2S 0.00000 0.00002 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 117 2S -0.00006 -0.00098 0.00000 0.00000 0.00000 118 2PX -0.00011 -0.00158 0.00001 0.00000 0.00000 119 2PY -0.00012 -0.00202 0.00000 0.00000 0.00000 120 2PZ -0.00006 -0.00110 0.00000 0.00000 0.00000 121 3S -0.00192 -0.00460 0.00004 0.00000 -0.00002 122 3PX -0.00232 -0.00512 0.00007 0.00004 -0.00003 123 3PY -0.00160 -0.00536 0.00007 0.00002 -0.00001 124 3PZ -0.00036 -0.00219 0.00000 0.00000 0.00000 125 4XX -0.00001 -0.00027 0.00000 0.00000 0.00000 126 4YY 0.00002 0.00016 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00018 0.00000 0.00000 0.00000 128 4XY 0.00004 0.00005 0.00000 0.00000 0.00000 129 4XZ 0.00004 0.00010 0.00000 0.00000 0.00000 130 4YZ 0.00004 0.00013 0.00000 0.00000 0.00000 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00002 0.00000 0.00000 0.00000 137 3PX 0.00001 0.00011 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 12 C 1S 2.05266 87 2S -0.01294 0.31529 88 2PX 0.00000 0.00000 0.44341 89 2PY 0.00000 0.00000 0.00000 0.39331 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.34144 91 3S -0.03293 0.23483 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.11946 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.09409 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.06724 95 4XX -0.00112 -0.00532 0.00000 0.00000 0.00000 96 4YY -0.00111 -0.00563 0.00000 0.00000 0.00000 97 4ZZ -0.00110 -0.00600 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S -0.00194 0.03139 0.07742 0.02343 -0.00001 102 2S -0.00091 0.01355 0.03706 0.01125 0.00000 103 3PX -0.00021 0.00240 0.00097 0.00142 0.00000 104 3PY -0.00006 0.00070 0.00161 0.00007 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00083 106 14 H 1S -0.00191 0.03114 0.00049 0.03696 0.06300 107 2S -0.00098 0.01436 0.00025 0.01966 0.03282 108 3PX 0.00000 0.00001 0.00112 0.00001 0.00002 109 3PY -0.00010 0.00114 0.00001 -0.00005 0.00108 110 3PZ -0.00016 0.00193 0.00002 0.00166 0.00096 111 15 H 1S -0.00192 0.03152 0.05955 0.04090 0.00011 112 2S -0.00103 0.01513 0.03087 0.02088 0.00006 113 3PX -0.00016 0.00183 0.00014 0.00178 0.00000 114 3PY -0.00011 0.00125 0.00207 0.00002 -0.00001 115 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.00084 116 16 N 1S 0.00000 -0.00007 0.00000 -0.00026 -0.00055 117 2S -0.00002 0.00135 0.00003 0.00566 0.01166 118 2PX 0.00000 0.00005 0.00015 0.00008 0.00017 119 2PY -0.00012 0.00473 0.00009 0.00383 0.01808 120 2PZ -0.00026 0.01002 0.00015 0.01826 0.02765 121 3S 0.00024 -0.00390 -0.00006 0.01162 0.02641 122 3PX -0.00001 0.00007 0.00340 0.00009 0.00023 123 3PY -0.00069 0.00703 0.00019 -0.00174 0.02213 124 3PZ -0.00158 0.01567 0.00012 0.02258 0.01788 125 4XX 0.00000 -0.00028 0.00000 -0.00026 -0.00030 126 4YY 0.00000 0.00004 0.00001 -0.00045 0.00056 127 4ZZ -0.00006 0.00121 0.00002 0.00218 -0.00085 128 4XY 0.00000 0.00001 0.00061 0.00000 0.00001 129 4XZ 0.00000 0.00001 0.00095 0.00002 0.00002 130 4YZ -0.00009 0.00140 0.00001 -0.00008 0.00161 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 133 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00001 134 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 135 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 136 3S 0.00000 -0.00007 0.00030 -0.00013 0.00000 137 3PX 0.00002 -0.00044 -0.00011 -0.00056 0.00015 138 3PY 0.00000 -0.00005 -0.00008 0.00005 0.00001 139 3PZ 0.00000 -0.00002 -0.00012 0.00001 0.00001 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 152 3PX 0.00000 -0.00001 -0.00005 0.00000 0.00000 153 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 154 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 3S 0.30465 92 3PX 0.00000 0.10069 93 3PY 0.00000 0.00000 0.07607 94 3PZ 0.00000 0.00000 0.00000 0.04598 95 4XX -0.00219 0.00000 0.00000 0.00000 0.00136 96 4YY -0.00425 0.00000 0.00000 0.00000 0.00004 97 4ZZ -0.00647 0.00000 0.00000 0.00000 -0.00024 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.04700 0.05122 0.01353 -0.00001 0.00245 102 2S 0.02418 0.03811 0.00965 -0.00001 0.00238 103 3PX 0.00143 -0.00002 0.00029 0.00000 0.00003 104 3PY 0.00039 0.00037 0.00017 0.00000 -0.00004 105 3PZ 0.00000 0.00000 0.00000 0.00041 0.00000 106 14 H 1S 0.04376 0.00035 0.02663 0.03503 -0.00119 107 2S 0.02259 0.00029 0.02179 0.02923 -0.00221 108 3PX 0.00001 0.00072 0.00000 0.00000 0.00000 109 3PY 0.00071 0.00000 0.00005 0.00016 0.00000 110 3PZ 0.00104 0.00000 0.00039 -0.00009 -0.00005 111 15 H 1S 0.04371 0.03933 0.02323 0.00017 0.00097 112 2S 0.02342 0.03213 0.01875 0.00014 0.00134 113 3PX 0.00108 -0.00003 0.00036 0.00000 0.00002 114 3PY 0.00067 0.00048 0.00000 0.00000 -0.00008 115 3PZ 0.00000 0.00000 0.00000 0.00041 0.00000 116 16 N 1S 0.00084 0.00000 -0.00001 -0.00010 0.00000 117 2S -0.01252 -0.00002 0.00023 0.00110 -0.00017 118 2PX 0.00004 -0.00196 0.00000 0.00003 0.00001 119 2PY 0.00213 0.00005 -0.00162 0.00572 -0.00026 120 2PZ 0.00518 0.00003 0.00589 0.00546 -0.00041 121 3S -0.04547 -0.00021 -0.00082 0.00356 -0.00129 122 3PX 0.00004 -0.00035 -0.00001 0.00006 -0.00001 123 3PY -0.00031 0.00014 -0.00555 0.00859 -0.00105 124 3PZ 0.00228 0.00001 0.00834 0.00068 -0.00185 125 4XX -0.00082 -0.00001 -0.00036 -0.00028 0.00002 126 4YY 0.00032 0.00001 -0.00073 0.00096 0.00002 127 4ZZ 0.00219 0.00002 0.00177 -0.00061 -0.00005 128 4XY 0.00001 0.00039 0.00000 0.00000 0.00000 129 4XZ 0.00001 0.00064 0.00000 0.00000 0.00000 130 4YZ 0.00078 0.00000 0.00002 0.00016 -0.00001 131 17 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 132 2S -0.00008 -0.00029 -0.00003 -0.00008 0.00000 133 2PX -0.00044 -0.00041 0.00022 -0.00014 0.00000 134 2PY -0.00025 -0.00040 0.00007 0.00009 0.00000 135 2PZ -0.00006 -0.00012 0.00028 0.00002 0.00000 136 3S -0.00013 0.00127 -0.00049 0.00002 0.00004 137 3PX -0.00204 -0.00066 -0.00075 0.00080 0.00008 138 3PY -0.00105 -0.00068 -0.00009 0.00005 0.00000 139 3PZ 0.00014 -0.00027 0.00083 -0.00002 0.00001 140 4XX -0.00001 -0.00002 -0.00004 -0.00002 0.00000 141 4YY -0.00001 -0.00001 0.00002 0.00001 0.00000 142 4ZZ 0.00001 0.00001 0.00001 0.00000 0.00000 143 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 144 4XZ -0.00001 0.00002 -0.00002 0.00000 0.00000 145 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00001 -0.00003 0.00000 0.00000 0.00000 148 2PX -0.00001 -0.00004 0.00001 0.00001 0.00000 149 2PY -0.00001 -0.00002 -0.00001 0.00000 0.00000 150 2PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 151 3S -0.00021 -0.00039 -0.00002 0.00003 0.00000 152 3PX -0.00012 -0.00045 0.00006 0.00012 0.00000 153 3PY -0.00009 -0.00014 -0.00010 0.00001 0.00000 154 3PZ 0.00000 -0.00017 0.00009 0.00000 0.00000 155 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4YY 0.00058 97 4ZZ 0.00009 0.00166 98 4XY 0.00000 0.00000 0.00114 99 4XZ 0.00000 0.00000 0.00000 0.00024 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00177 101 13 H 1S -0.00112 -0.00115 0.00242 0.00000 0.00000 102 2S -0.00101 -0.00203 0.00042 0.00000 0.00000 103 3PX -0.00007 -0.00005 0.00003 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00005 106 14 H 1S -0.00017 0.00077 0.00003 0.00005 0.00329 107 2S 0.00010 0.00141 0.00000 0.00001 0.00060 108 3PX 0.00000 0.00000 -0.00006 -0.00001 0.00000 109 3PY 0.00000 -0.00010 0.00000 0.00000 0.00003 110 3PZ -0.00003 0.00001 0.00000 0.00000 0.00006 111 15 H 1S -0.00053 -0.00112 0.00337 0.00001 0.00001 112 2S -0.00004 -0.00209 0.00061 0.00000 0.00000 113 3PX -0.00007 -0.00004 0.00003 0.00000 0.00000 114 3PY 0.00000 -0.00001 0.00005 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00006 116 16 N 1S 0.00000 -0.00004 0.00000 0.00000 -0.00007 117 2S 0.00011 0.00137 0.00001 0.00002 0.00169 118 2PX 0.00000 0.00002 0.00044 0.00062 0.00002 119 2PY -0.00028 0.00235 0.00000 0.00002 0.00052 120 2PZ 0.00047 0.00026 0.00002 0.00003 0.00330 121 3S 0.00052 0.00356 0.00001 0.00002 0.00177 122 3PX 0.00000 0.00003 0.00045 0.00077 0.00001 123 3PY -0.00075 0.00287 0.00000 0.00001 -0.00006 124 3PZ 0.00101 0.00052 0.00001 0.00001 0.00096 125 4XX 0.00001 -0.00004 0.00000 0.00000 -0.00002 126 4YY 0.00000 -0.00009 0.00000 0.00000 -0.00001 127 4ZZ -0.00005 0.00007 0.00000 0.00000 -0.00008 128 4XY 0.00000 0.00000 -0.00003 -0.00002 0.00000 129 4XZ 0.00000 0.00000 -0.00004 0.00001 0.00000 130 4YZ -0.00001 -0.00007 0.00000 0.00000 0.00010 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 137 3PX 0.00000 -0.00004 0.00000 -0.00001 0.00000 138 3PY -0.00001 0.00001 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 13 H 1S 0.21228 102 2S 0.08370 0.08876 103 3PX 0.00000 0.00000 0.00042 104 3PY 0.00000 0.00000 0.00000 0.00022 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 106 14 H 1S -0.00040 -0.00491 0.00001 0.00004 0.00004 107 2S -0.00521 -0.01161 -0.00006 0.00008 0.00013 108 3PX 0.00005 0.00015 0.00000 0.00000 0.00000 109 3PY 0.00004 0.00006 0.00000 0.00000 0.00000 110 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 111 15 H 1S -0.00039 -0.00469 0.00008 0.00001 0.00000 112 2S -0.00506 -0.01089 0.00013 0.00003 0.00000 113 3PX 0.00009 0.00018 0.00001 0.00000 0.00000 114 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 117 2S -0.00006 -0.00120 0.00000 0.00000 0.00000 118 2PX -0.00007 -0.00146 0.00000 0.00000 0.00000 119 2PY -0.00013 -0.00173 0.00000 0.00000 0.00000 120 2PZ -0.00009 -0.00122 0.00000 0.00000 0.00001 121 3S -0.00169 -0.00509 -0.00003 0.00000 0.00003 122 3PX -0.00033 -0.00305 0.00000 0.00000 0.00000 123 3PY -0.00214 -0.00463 -0.00002 0.00003 0.00008 124 3PZ -0.00176 -0.00407 -0.00002 0.00005 0.00005 125 4XX 0.00001 0.00021 0.00000 0.00000 0.00000 126 4YY 0.00002 0.00013 0.00000 0.00000 0.00000 127 4ZZ -0.00001 -0.00027 0.00000 0.00000 0.00000 128 4XY 0.00005 0.00015 0.00000 0.00000 0.00000 129 4XZ 0.00004 0.00008 0.00000 0.00000 0.00000 130 4YZ 0.00003 0.00002 0.00000 0.00000 0.00000 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00022 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00048 0.00000 0.00000 0.00000 134 2PY -0.00001 0.00082 0.00000 0.00000 0.00000 135 2PZ -0.00001 0.00039 0.00000 0.00000 0.00000 136 3S 0.00045 0.00157 0.00000 0.00001 0.00000 137 3PX 0.00027 0.00219 0.00001 0.00000 0.00001 138 3PY -0.00015 0.00253 0.00002 0.00002 0.00001 139 3PZ -0.00003 0.00134 0.00001 0.00001 0.00000 140 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00005 0.00000 0.00000 0.00000 142 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 143 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 144 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00009 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00016 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00007 0.00000 0.00000 0.00000 151 3S -0.00001 0.00091 0.00000 0.00000 0.00000 152 3PX -0.00007 -0.00005 0.00001 0.00000 0.00000 153 3PY -0.00003 0.00079 0.00000 0.00000 0.00000 154 3PZ -0.00004 0.00035 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 156 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 14 H 1S 0.21392 107 2S 0.09146 0.10019 108 3PX 0.00000 0.00000 0.00013 109 3PY 0.00000 0.00000 0.00000 0.00021 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 111 15 H 1S -0.00039 -0.00531 0.00003 0.00005 0.00000 112 2S -0.00510 -0.01250 0.00011 0.00011 -0.00005 113 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 114 3PY 0.00005 0.00008 0.00000 0.00000 0.00000 115 3PZ 0.00004 0.00014 0.00000 0.00000 0.00000 116 16 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 117 2S -0.00006 -0.00096 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 120 2PZ -0.00029 -0.00472 0.00000 0.00000 0.00002 121 3S -0.00233 -0.00533 0.00000 0.00001 -0.00001 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY -0.00017 -0.00013 0.00000 -0.00003 0.00001 124 3PZ -0.00410 -0.01247 0.00000 0.00003 0.00017 125 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 126 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 127 4ZZ 0.00016 0.00074 0.00000 0.00000 0.00001 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ -0.00001 -0.00005 0.00000 0.00000 0.00000 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00001 0.00000 0.00000 0.00000 133 2PX 0.00000 -0.00002 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 135 2PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 136 3S -0.00003 -0.00023 0.00000 0.00000 0.00000 137 3PX -0.00015 -0.00054 0.00000 0.00000 0.00000 138 3PY 0.00001 0.00006 0.00000 0.00000 0.00000 139 3PZ -0.00001 -0.00026 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21361 112 2S 0.08994 0.09659 113 3PX 0.00000 0.00000 0.00033 114 3PY 0.00000 0.00000 0.00000 0.00030 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 116 16 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 117 2S -0.00007 -0.00119 0.00000 0.00000 0.00000 118 2PX -0.00004 -0.00070 0.00000 0.00000 0.00000 119 2PY -0.00015 -0.00245 0.00000 0.00000 0.00001 120 2PZ -0.00009 -0.00120 0.00000 0.00001 0.00001 121 3S -0.00239 -0.00601 -0.00002 -0.00002 0.00004 122 3PX -0.00004 -0.00113 0.00000 0.00000 -0.00001 123 3PY -0.00168 -0.00552 -0.00002 0.00004 0.00008 124 3PZ -0.00198 -0.00438 -0.00002 0.00005 0.00005 125 4XX 0.00000 0.00009 0.00000 0.00000 0.00000 126 4YY 0.00005 0.00034 0.00000 0.00000 0.00000 127 4ZZ -0.00001 -0.00028 0.00000 0.00000 0.00000 128 4XY 0.00004 0.00014 0.00000 0.00000 0.00000 129 4XZ 0.00003 0.00007 0.00000 0.00000 0.00000 130 4YZ 0.00005 0.00006 0.00000 0.00000 0.00000 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 136 3S 0.00000 -0.00006 0.00000 0.00000 0.00000 137 3PX 0.00001 0.00015 0.00000 0.00000 0.00000 138 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00006 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00001 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 N 1S 2.06036 117 2S -0.02663 0.40174 118 2PX 0.00000 0.00000 0.52287 119 2PY 0.00000 0.00000 0.00000 0.52786 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.53767 121 3S -0.04002 0.39681 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.15775 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.16084 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.16511 125 4XX -0.00068 -0.00462 0.00000 0.00000 0.00000 126 4YY -0.00068 -0.00463 0.00000 0.00000 0.00000 127 4ZZ -0.00067 -0.00464 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00002 -0.00009 0.00000 0.00000 133 2PX 0.00000 -0.00009 -0.00034 -0.00001 0.00000 134 2PY 0.00000 -0.00001 0.00001 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00001 -0.00034 -0.00292 0.00002 0.00000 137 3PX 0.00003 -0.00080 -0.00366 0.00035 0.00000 138 3PY 0.00001 -0.00019 -0.00016 0.00045 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 140 4XX 0.00000 0.00001 0.00004 0.00001 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00001 0.00000 0.00000 152 3PX 0.00000 -0.00002 -0.00004 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 3S 0.67815 122 3PX 0.00000 0.18023 123 3PY 0.00000 0.00000 0.18639 124 3PZ 0.00000 0.00000 0.00000 0.19170 125 4XX -0.00585 0.00000 0.00000 0.00000 0.00136 126 4YY -0.00612 0.00000 0.00000 0.00000 -0.00003 127 4ZZ -0.00642 0.00000 0.00000 0.00000 -0.00018 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 C 1S 0.00001 0.00012 0.00000 0.00000 0.00000 132 2S -0.00035 -0.00208 0.00001 0.00000 0.00003 133 2PX -0.00282 -0.00307 -0.00060 0.00000 0.00014 134 2PY -0.00035 0.00006 0.00038 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 -0.00055 0.00000 136 3S -0.00035 -0.00910 0.00016 0.00000 0.00031 137 3PX -0.00449 -0.00801 0.00048 0.00000 0.00031 138 3PY -0.00154 -0.00033 0.00328 0.00000 0.00005 139 3PZ 0.00000 0.00000 0.00000 -0.00184 0.00000 140 4XX 0.00023 0.00064 0.00010 0.00000 0.00000 141 4YY -0.00008 -0.00019 -0.00002 0.00000 0.00000 142 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 143 4XY 0.00004 0.00009 -0.00006 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX -0.00003 -0.00006 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00001 0.00002 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 151 3S -0.00002 -0.00010 -0.00001 0.00000 0.00000 152 3PX -0.00053 -0.00066 0.00002 0.00000 0.00000 153 3PY 0.00007 0.00010 0.00031 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 -0.00013 0.00000 155 4XX -0.00001 -0.00001 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 4YY 0.00116 127 4ZZ -0.00008 0.00159 128 4XY 0.00000 0.00000 0.00142 129 4XZ 0.00000 0.00000 0.00000 0.00092 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00130 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S -0.00007 -0.00005 -0.00005 0.00000 0.00000 137 3PX 0.00011 -0.00021 -0.00004 0.00000 0.00000 138 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 C 1S 2.05947 132 2S -0.01639 0.34965 133 2PX 0.00000 0.00000 0.42704 134 2PY 0.00000 0.00000 0.00000 0.38322 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.36008 136 3S -0.02325 0.18569 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 -0.01769 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.07851 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.11513 140 4XX -0.00137 -0.00058 0.00000 0.00000 0.00000 141 4YY -0.00101 -0.01009 0.00000 0.00000 0.00000 142 4ZZ -0.00089 -0.01296 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 -0.00105 -0.00366 -0.00095 0.00000 147 2S -0.00087 0.01268 0.03662 0.00898 0.00000 148 2PX -0.00518 0.05962 0.04641 0.05914 0.00000 149 2PY -0.00145 0.01767 0.05809 0.00895 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.05479 151 3S -0.00494 0.01524 0.03255 0.00924 0.00000 152 3PX -0.00913 0.06098 0.00553 0.02958 0.00000 153 3PY -0.00277 0.01964 0.02884 0.02601 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.06345 155 4XX -0.00066 0.00581 0.00128 0.00792 0.00000 156 4YY 0.00007 -0.00053 0.00101 -0.00006 0.00000 157 4ZZ 0.00002 -0.00151 -0.00247 -0.00075 0.00000 158 4XY -0.00066 0.00315 0.00561 0.00050 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00679 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00172 136 137 138 139 140 136 3S 0.20639 137 3PX 0.00000 0.10624 138 3PY 0.00000 0.00000 0.10166 139 3PZ 0.00000 0.00000 0.00000 0.11602 140 4XX -0.00285 0.00000 0.00000 0.00000 0.00164 141 4YY -0.00466 0.00000 0.00000 0.00000 -0.00008 142 4ZZ -0.00573 0.00000 0.00000 0.00000 0.00001 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00229 0.00300 0.00095 0.00000 -0.00065 147 2S -0.03207 -0.02826 -0.00940 0.00000 0.00443 148 2PX 0.03211 -0.00268 0.00313 0.00000 -0.00590 149 2PY 0.00702 0.00296 0.03056 0.00000 0.00087 150 2PZ 0.00000 0.00000 0.00000 0.04902 0.00000 151 3S -0.09108 -0.03888 -0.01214 0.00000 0.00784 152 3PX 0.04483 0.01736 0.00365 0.00000 -0.00372 153 3PY 0.01104 0.00295 0.05212 0.00000 0.00055 154 3PZ 0.00000 0.00000 0.00000 0.07437 0.00000 155 4XX 0.00623 -0.00463 0.00187 0.00000 -0.00058 156 4YY 0.00038 0.00406 -0.00120 0.00000 0.00014 157 4ZZ -0.00080 0.00309 0.00066 0.00000 0.00002 158 4XY 0.00062 -0.00002 0.00138 0.00000 -0.00007 159 4XZ 0.00000 0.00000 0.00000 0.00236 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00060 0.00000 141 142 143 144 145 141 4YY 0.00131 142 4ZZ 0.00030 0.00122 143 4XY 0.00000 0.00000 0.00110 144 4XZ 0.00000 0.00000 0.00000 0.00109 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00044 146 18 N 1S 0.00003 0.00001 -0.00056 0.00000 0.00000 147 2S -0.00066 -0.00100 0.00313 0.00000 0.00000 148 2PX -0.00111 -0.00137 0.00064 0.00000 0.00000 149 2PY 0.00025 -0.00034 0.00030 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00410 0.00134 151 3S -0.00099 -0.00358 0.00176 0.00000 0.00000 152 3PX -0.00090 -0.00239 0.00004 0.00000 0.00000 153 3PY -0.00120 -0.00063 0.00069 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00196 0.00064 155 4XX 0.00001 -0.00012 0.00002 0.00000 0.00000 156 4YY -0.00006 0.00004 0.00002 0.00000 0.00000 157 4ZZ 0.00004 0.00011 -0.00006 0.00000 0.00000 158 4XY 0.00003 -0.00010 0.00002 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00035 0.00017 160 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00001 146 147 148 149 150 146 18 N 1S 2.07751 147 2S -0.03303 0.44736 148 2PX 0.00000 0.00000 0.56226 149 2PY 0.00000 0.00000 0.00000 0.44517 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.42976 151 3S -0.04983 0.48307 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.14810 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.12247 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.11924 155 4XX -0.00033 -0.01143 0.00000 0.00000 0.00000 156 4YY -0.00045 -0.00923 0.00000 0.00000 0.00000 157 4ZZ -0.00048 -0.00908 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 3S 0.88564 152 3PX 0.00000 0.14526 153 3PY 0.00000 0.00000 0.12522 154 3PZ 0.00000 0.00000 0.00000 0.12283 155 4XX -0.01906 0.00000 0.00000 0.00000 0.00390 156 4YY -0.01330 0.00000 0.00000 0.00000 -0.00024 157 4ZZ -0.01153 0.00000 0.00000 0.00000 -0.00012 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 4YY 0.00182 157 4ZZ 0.00024 0.00106 158 4XY 0.00000 0.00000 0.00246 159 4XZ 0.00000 0.00000 0.00000 0.00200 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00047 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.69457 3 2PX 0.77306 4 2PY 0.69557 5 2PZ 0.62184 6 3S 0.61495 7 3PX 0.36044 8 3PY 0.27176 9 3PZ 0.18499 10 4XX -0.00812 11 4YY -0.01191 12 4ZZ -0.00601 13 4XY 0.00944 14 4XZ 0.00184 15 4YZ 0.01368 16 2 H 1S 0.52215 17 2S 0.26122 18 3PX 0.00680 19 3PY 0.00367 20 3PZ 0.00165 21 3 H 1S 0.52491 22 2S 0.27571 23 3PX 0.00546 24 3PY 0.00480 25 3PZ 0.00164 26 4 H 1S 0.52550 27 2S 0.27897 28 3PX 0.00230 29 3PY 0.00334 30 3PZ 0.00624 31 5 C 1S 1.99236 32 2S 0.69445 33 2PX 0.62601 34 2PY 0.67485 35 2PZ 0.78776 36 3S 0.55980 37 3PX 0.16423 38 3PY 0.20942 39 3PZ 0.36890 40 4XX -0.00158 41 4YY -0.00992 42 4ZZ -0.00826 43 4XY 0.01531 44 4XZ 0.00439 45 4YZ 0.01101 46 6 H 1S 0.51992 47 2S 0.24842 48 3PX 0.00159 49 3PY 0.00412 50 3PZ 0.00623 51 7 H 1S 0.51999 52 2S 0.24862 53 3PX 0.00159 54 3PY 0.00420 55 3PZ 0.00615 56 8 C 1S 1.99212 57 2S 0.69528 58 2PX 0.60766 59 2PY 0.71566 60 2PZ 0.76729 61 3S 0.60998 62 3PX 0.16567 63 3PY 0.29125 64 3PZ 0.35016 65 4XX -0.00493 66 4YY -0.01209 67 4ZZ -0.00848 68 4XY 0.01290 69 4XZ 0.00207 70 4YZ 0.00981 71 9 H 1S 0.52430 72 2S 0.27392 73 3PX 0.00555 74 3PY 0.00411 75 3PZ 0.00228 76 10 H 1S 0.52538 77 2S 0.27738 78 3PX 0.00169 79 3PY 0.00422 80 3PZ 0.00601 81 11 H 1S 0.52538 82 2S 0.27737 83 3PX 0.00169 84 3PY 0.00416 85 3PZ 0.00608 86 12 C 1S 1.99208 87 2S 0.69457 88 2PX 0.77306 89 2PY 0.69798 90 2PZ 0.61943 91 3S 0.61494 92 3PX 0.36051 93 3PY 0.27445 94 3PZ 0.18223 95 4XX -0.00812 96 4YY -0.01195 97 4ZZ -0.00592 98 4XY 0.00943 99 4XZ 0.00186 100 4YZ 0.01364 101 13 H 1S 0.52216 102 2S 0.26126 103 3PX 0.00680 104 3PY 0.00368 105 3PZ 0.00165 106 14 H 1S 0.52550 107 2S 0.27896 108 3PX 0.00230 109 3PY 0.00341 110 3PZ 0.00616 111 15 H 1S 0.52490 112 2S 0.27568 113 3PX 0.00546 114 3PY 0.00481 115 3PZ 0.00164 116 16 N 1S 1.99180 117 2S 0.78079 118 2PX 0.81235 119 2PY 0.81929 120 2PZ 0.83213 121 3S 0.89658 122 3PX 0.41733 123 3PY 0.41576 124 3PZ 0.42410 125 4XX -0.00354 126 4YY -0.00515 127 4ZZ -0.00294 128 4XY 0.01279 129 4XZ 0.00790 130 4YZ 0.01193 131 17 C 1S 1.99209 132 2S 0.72392 133 2PX 0.76756 134 2PY 0.65627 135 2PZ 0.60709 136 3S 0.33040 137 3PX -0.00551 138 3PY 0.24567 139 3PZ 0.33943 140 4XX 0.00946 141 4YY -0.01761 142 4ZZ -0.02719 143 4XY 0.01020 144 4XZ 0.01045 145 4YZ 0.00366 146 18 N 1S 1.99293 147 2S 0.85931 148 2PX 0.88019 149 2PY 0.69010 150 2PZ 0.65764 151 3S 1.18705 152 3PX 0.39506 153 3PY 0.37645 154 3PZ 0.37851 155 4XX -0.01173 156 4YY -0.01695 157 4ZZ -0.02106 158 4XY 0.01244 159 4XZ 0.01165 160 4YZ 0.00289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953242 0.387858 0.389960 0.388595 -0.042381 -0.002905 2 H 0.387858 0.469096 -0.020526 -0.021620 -0.006121 -0.000257 3 H 0.389960 -0.020526 0.490847 -0.022788 0.003880 -0.000047 4 H 0.388595 -0.021620 -0.022788 0.497755 -0.001313 0.003115 5 C -0.042381 -0.006121 0.003880 -0.001313 5.056717 0.386501 6 H -0.002905 -0.000257 -0.000047 0.003115 0.386501 0.471405 7 H 0.003576 0.000104 -0.000144 0.000015 0.386065 -0.020918 8 C -0.043515 0.003515 -0.002938 -0.002732 -0.045861 -0.002230 9 H -0.003001 -0.000007 0.002962 -0.000382 0.003616 -0.000018 10 H 0.003738 -0.000174 0.000031 0.000013 -0.003102 -0.000469 11 H -0.002942 0.000025 -0.000402 0.003115 -0.003095 0.003448 12 C -0.044237 -0.002665 -0.003305 0.003664 -0.042341 0.003572 13 H -0.002669 0.002645 -0.000364 0.000028 -0.006160 0.000105 14 H 0.003664 0.000028 0.000031 -0.000188 -0.001295 0.000015 15 H -0.003303 -0.000363 0.003295 0.000031 0.003878 -0.000145 16 N 0.229811 -0.027977 -0.028177 -0.029747 0.221181 -0.031002 17 C -0.005717 0.009706 0.000175 -0.001194 0.258674 -0.029456 18 N -0.001590 0.002239 0.000025 -0.000019 -0.080134 -0.000425 7 8 9 10 11 12 1 C 0.003576 -0.043515 -0.003001 0.003738 -0.002942 -0.044237 2 H 0.000104 0.003515 -0.000007 -0.000174 0.000025 -0.002665 3 H -0.000144 -0.002938 0.002962 0.000031 -0.000402 -0.003305 4 H 0.000015 -0.002732 -0.000382 0.000013 0.003115 0.003664 5 C 0.386065 -0.045861 0.003616 -0.003102 -0.003095 -0.042341 6 H -0.020918 -0.002230 -0.000018 -0.000469 0.003448 0.003572 7 H 0.471732 -0.002253 -0.000018 0.003454 -0.000471 -0.002912 8 C -0.002253 4.926296 0.391930 0.389359 0.389360 -0.043496 9 H -0.000018 0.391930 0.488259 -0.022241 -0.022244 -0.003002 10 H 0.003454 0.389359 -0.022241 0.495982 -0.023102 -0.002943 11 H -0.000471 0.389360 -0.022244 -0.023102 0.495973 0.003738 12 C -0.002912 -0.043496 -0.003002 -0.002943 0.003738 4.953163 13 H -0.000259 0.003513 -0.000007 0.000025 -0.000174 0.387899 14 H 0.003112 -0.002733 -0.000381 0.003116 0.000013 0.388592 15 H -0.000047 -0.002934 0.002961 -0.000403 0.000031 0.389965 16 N -0.030999 0.234942 -0.028054 -0.028726 -0.028728 0.229822 17 C -0.029148 0.004178 -0.000215 0.000125 0.000126 -0.005763 18 N -0.000341 -0.000044 0.000000 0.000001 0.000001 -0.001574 13 14 15 16 17 18 1 C -0.002669 0.003664 -0.003303 0.229811 -0.005717 -0.001590 2 H 0.002645 0.000028 -0.000363 -0.027977 0.009706 0.002239 3 H -0.000364 0.000031 0.003295 -0.028177 0.000175 0.000025 4 H 0.000028 -0.000188 0.000031 -0.029747 -0.001194 -0.000019 5 C -0.006160 -0.001295 0.003878 0.221181 0.258674 -0.080134 6 H 0.000105 0.000015 -0.000145 -0.031002 -0.029456 -0.000425 7 H -0.000259 0.003112 -0.000047 -0.030999 -0.029148 -0.000341 8 C 0.003513 -0.002733 -0.002934 0.234942 0.004178 -0.000044 9 H -0.000007 -0.000381 0.002961 -0.028054 -0.000215 0.000000 10 H 0.000025 0.003116 -0.000403 -0.028726 0.000125 0.000001 11 H -0.000174 0.000013 0.000031 -0.028728 0.000126 0.000001 12 C 0.387899 0.388592 0.389965 0.229822 -0.005763 -0.001574 13 H 0.469173 -0.021634 -0.020523 -0.027983 0.009728 0.002210 14 H -0.021634 0.497760 -0.022783 -0.029753 -0.001202 -0.000019 15 H -0.020523 -0.022783 0.490796 -0.028171 0.000175 0.000025 16 N -0.027983 -0.029753 -0.028171 6.853247 -0.037491 -0.001081 17 C 0.009728 -0.001202 0.000175 -0.037491 4.680729 0.792451 18 N 0.002210 -0.000019 0.000025 -0.001081 0.792451 6.682740 Mulliken charges: 1 1 C -0.208186 2 H 0.204497 3 H 0.187484 4 H 0.183651 5 C -0.088708 6 H 0.219711 7 H 0.219453 8 C -0.194359 9 H 0.189840 10 H 0.185317 11 H 0.185327 12 C -0.208177 13 H 0.204445 14 H 0.183657 15 H 0.187514 16 N -0.411116 17 C 0.354118 18 N -0.394466 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367446 5 C 0.350455 8 C 0.366124 12 C 0.367438 16 N -0.411116 17 C 0.354118 18 N -0.394466 Electronic spatial extent (au): = 802.3482 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6755 Y= 1.0107 Z= -0.0034 Tot= 5.7648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9057 YY= -33.6708 ZZ= -34.6173 XY= 1.8523 XZ= -0.0029 YZ= -0.0058 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5078 YY= 2.7271 ZZ= 1.7806 XY= 1.8523 XZ= -0.0029 YZ= -0.0058 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.0611 YYY= 1.2386 ZZZ= 0.0100 XYY= -5.5392 XXY= 5.1582 XXZ= -0.0111 XZZ= -5.7500 YZZ= -0.9954 YYZ= -0.0202 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.5565 YYYY= -189.5641 ZZZZ= -178.0671 XXXY= 9.7932 XXXZ= 0.0458 YYYX= 3.1165 YYYZ= 0.1085 ZZZX= -0.0409 ZZZY= -0.0865 XXYY= -126.9095 XXZZ= -134.7560 YYZZ= -55.9428 XXYZ= -0.0664 YYXZ= -0.0213 ZZXY= 0.0514 N-N= 3.158949424224D+02 E-N=-1.330048876663D+03 KE= 3.033943529079D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668345 21.960815 2 O -14.515146 21.963300 3 O -10.471406 15.887322 4 O -10.429870 15.884226 5 O -10.424577 15.884099 6 O -10.424537 15.883641 7 O -10.403059 15.874282 8 O -1.214686 1.767788 9 O -1.078755 2.253435 10 O -0.972391 1.571573 11 O -0.940049 1.425692 12 O -0.937402 1.421715 13 O -0.835326 1.536395 14 O -0.743985 1.384125 15 O -0.723685 1.201343 16 O -0.717804 1.174016 17 O -0.669186 1.321475 18 O -0.652271 1.056710 19 O -0.617222 1.176964 20 O -0.608533 1.206190 21 O -0.600339 1.270240 22 O -0.593336 1.181409 23 O -0.591791 1.246114 24 O -0.591146 1.178773 25 O -0.525523 2.047203 26 O -0.508925 1.479107 27 O -0.500467 1.459225 28 V -0.181858 1.690265 29 V -0.141168 1.515336 30 V -0.123749 1.241910 31 V -0.082970 1.576239 32 V -0.078065 1.435457 33 V -0.071010 1.594968 34 V -0.061217 1.450738 35 V -0.041541 1.283735 36 V -0.036897 1.206034 37 V -0.035573 1.382411 38 V -0.021073 0.990075 39 V -0.020132 1.156492 40 V -0.016850 1.449670 41 V 0.004269 1.341540 42 V 0.012800 1.884110 43 V 0.023757 1.117674 44 V 0.033564 1.132059 45 V 0.038970 1.695744 46 V 0.171903 1.422332 47 V 0.278901 1.737156 48 V 0.279615 1.763631 49 V 0.288393 1.831135 50 V 0.293850 1.791121 51 V 0.349877 2.148429 52 V 0.360546 2.222187 53 V 0.393820 2.047278 54 V 0.419042 1.876776 55 V 0.442702 1.889841 56 V 0.471353 2.235586 57 V 0.490197 2.238757 58 V 0.519904 1.883458 59 V 0.526471 2.607455 60 V 0.547591 2.503262 61 V 0.578346 2.329361 62 V 0.588359 2.402780 63 V 0.609434 2.541464 64 V 0.619208 2.195249 65 V 0.636614 2.376572 66 V 0.642183 2.202644 67 V 0.668873 2.489351 68 V 0.682023 2.120008 69 V 0.682438 2.231962 70 V 0.695436 2.260819 71 V 0.714806 2.541034 72 V 0.726579 2.381343 73 V 0.732723 2.466469 74 V 0.745202 2.343761 75 V 0.776177 2.509040 76 V 0.778281 2.644248 77 V 0.801590 2.418139 78 V 0.818306 3.443398 79 V 0.824073 2.337530 80 V 0.997791 2.418312 81 V 1.027479 2.362153 82 V 1.097806 2.727189 83 V 1.246579 2.456657 84 V 1.252654 2.640325 85 V 1.260953 2.516627 86 V 1.263149 2.564036 87 V 1.290631 2.562843 88 V 1.307311 2.577328 89 V 1.344942 2.648107 90 V 1.371011 2.654076 91 V 1.452069 2.821149 92 V 1.523719 2.940728 93 V 1.550138 3.161770 94 V 1.599946 3.233015 95 V 1.609358 3.163493 96 V 1.613724 3.152158 97 V 1.633753 2.951428 98 V 1.657362 3.337320 99 V 1.667080 3.288622 100 V 1.686830 3.369236 101 V 1.689559 3.095575 102 V 1.764065 3.075911 103 V 1.771947 3.178700 104 V 1.815527 2.887167 105 V 1.819991 3.055073 106 V 1.826462 2.875875 107 V 1.838217 3.140946 108 V 1.860244 3.205096 109 V 1.868022 3.299580 110 V 1.890638 3.299681 111 V 1.890768 3.331066 112 V 1.905287 3.362121 113 V 1.908564 3.388476 114 V 1.920215 3.184815 115 V 1.946547 3.322082 116 V 1.971965 3.582918 117 V 2.075283 3.269638 118 V 2.102652 3.508173 119 V 2.112390 3.502751 120 V 2.168311 3.522988 121 V 2.204127 3.373871 122 V 2.213553 3.366330 123 V 2.314569 3.573955 124 V 2.387683 3.698661 125 V 2.407992 3.722954 126 V 2.432994 3.733400 127 V 2.436506 3.608681 128 V 2.455362 3.596261 129 V 2.465514 3.664908 130 V 2.479085 3.830387 131 V 2.494425 3.929581 132 V 2.533603 3.914959 133 V 2.616192 4.493689 134 V 2.655586 3.792917 135 V 2.670334 3.904264 136 V 2.674603 3.899333 137 V 2.711644 4.080667 138 V 2.712251 4.107271 139 V 2.731756 4.215549 140 V 2.768273 4.285347 141 V 2.800162 4.289507 142 V 2.944071 5.217426 143 V 2.998170 5.257225 144 V 3.031267 4.967037 145 V 3.033600 4.946473 146 V 3.150094 5.538964 147 V 3.194181 5.054497 148 V 3.202289 5.058103 149 V 3.219687 5.088163 150 V 3.223463 5.112806 151 V 3.232756 5.216338 152 V 3.298889 5.172030 153 V 3.310919 5.146360 154 V 3.904749 10.327474 155 V 3.973293 10.477350 156 V 4.097470 10.385427 157 V 4.306950 10.109408 158 V 4.322919 10.125616 159 V 4.335423 10.131039 160 V 4.544630 10.579739 Total kinetic energy from orbitals= 3.033943529079D+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 Analyzing the SCF density Job title: [N(CH3)3(CH2CN)]+ MOs Storage needed: 77950 in NPA, 103219 in NBO (1703934200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.30171 2 C 1 S Val( 2S) 1.11893 -0.48841 3 C 1 S Ryd( 3S) 0.00134 1.10045 4 C 1 S Ryd( 4S) 0.00001 4.12387 5 C 1 px Val( 2p) 1.29630 -0.31273 6 C 1 px Ryd( 3p) 0.00299 0.51961 7 C 1 py Val( 2p) 1.11769 -0.29907 8 C 1 py Ryd( 3p) 0.00328 0.48051 9 C 1 pz Val( 2p) 0.94145 -0.28537 10 C 1 pz Ryd( 3p) 0.00334 0.43215 11 C 1 dxy Ryd( 3d) 0.00088 2.32105 12 C 1 dxz Ryd( 3d) 0.00017 1.84559 13 C 1 dyz Ryd( 3d) 0.00135 2.18308 14 C 1 dx2y2 Ryd( 3d) 0.00047 1.97338 15 C 1 dz2 Ryd( 3d) 0.00085 2.14465 16 H 2 S Val( 1S) 0.71679 -0.09008 17 H 2 S Ryd( 2S) 0.00062 0.50406 18 H 2 px Ryd( 2p) 0.00030 2.67052 19 H 2 py Ryd( 2p) 0.00016 2.32524 20 H 2 pz Ryd( 2p) 0.00005 2.11718 21 H 3 S Val( 1S) 0.72532 -0.09953 22 H 3 S Ryd( 2S) 0.00048 0.46697 23 H 3 px Ryd( 2p) 0.00022 2.54421 24 H 3 py Ryd( 2p) 0.00022 2.42902 25 H 3 pz Ryd( 2p) 0.00005 2.10668 26 H 4 S Val( 1S) 0.72952 -0.10254 27 H 4 S Ryd( 2S) 0.00050 0.46725 28 H 4 px Ryd( 2p) 0.00006 2.16574 29 H 4 py Ryd( 2p) 0.00012 2.33887 30 H 4 pz Ryd( 2p) 0.00033 2.57282 31 C 5 S Cor( 1S) 1.99915 -10.34208 32 C 5 S Val( 2S) 1.05535 -0.47729 33 C 5 S Ryd( 3S) 0.00201 1.23128 34 C 5 S Ryd( 4S) 0.00004 4.18098 35 C 5 px Val( 2p) 0.92111 -0.31016 36 C 5 px Ryd( 3p) 0.00333 0.47125 37 C 5 py Val( 2p) 1.04690 -0.32371 38 C 5 py Ryd( 3p) 0.00184 0.45362 39 C 5 pz Val( 2p) 1.31922 -0.34818 40 C 5 pz Ryd( 3p) 0.00431 0.69627 41 C 5 dxy Ryd( 3d) 0.00140 2.07499 42 C 5 dxz Ryd( 3d) 0.00037 1.82398 43 C 5 dyz Ryd( 3d) 0.00100 2.29077 44 C 5 dx2y2 Ryd( 3d) 0.00065 1.95654 45 C 5 dz2 Ryd( 3d) 0.00095 2.10107 46 H 6 S Val( 1S) 0.68964 -0.10783 47 H 6 S Ryd( 2S) 0.00091 0.44771 48 H 6 px Ryd( 2p) 0.00006 2.16007 49 H 6 py Ryd( 2p) 0.00018 2.37564 50 H 6 pz Ryd( 2p) 0.00027 2.59485 51 H 7 S Val( 1S) 0.68977 -0.10786 52 H 7 S Ryd( 2S) 0.00092 0.44773 53 H 7 px Ryd( 2p) 0.00006 2.16034 54 H 7 py Ryd( 2p) 0.00019 2.38284 55 H 7 pz Ryd( 2p) 0.00027 2.58739 56 C 8 S Cor( 1S) 1.99946 -10.30720 57 C 8 S Val( 2S) 1.11683 -0.49284 58 C 8 S Ryd( 3S) 0.00127 1.11981 59 C 8 S Ryd( 4S) 0.00001 4.12130 60 C 8 px Val( 2p) 0.90289 -0.28772 61 C 8 px Ryd( 3p) 0.00338 0.42957 62 C 8 py Val( 2p) 1.16284 -0.30777 63 C 8 py Ryd( 3p) 0.00327 0.48282 64 C 8 pz Val( 2p) 1.28863 -0.31676 65 C 8 pz Ryd( 3p) 0.00302 0.51319 66 C 8 dxy Ryd( 3d) 0.00123 2.19105 67 C 8 dxz Ryd( 3d) 0.00017 1.85125 68 C 8 dyz Ryd( 3d) 0.00094 2.31912 69 C 8 dx2y2 Ryd( 3d) 0.00047 1.93865 70 C 8 dz2 Ryd( 3d) 0.00092 2.16069 71 H 9 S Val( 1S) 0.72217 -0.10114 72 H 9 S Ryd( 2S) 0.00046 0.46219 73 H 9 px Ryd( 2p) 0.00029 2.50064 74 H 9 py Ryd( 2p) 0.00015 2.41852 75 H 9 pz Ryd( 2p) 0.00006 2.15932 76 H 10 S Val( 1S) 0.72825 -0.10604 77 H 10 S Ryd( 2S) 0.00051 0.46555 78 H 10 px Ryd( 2p) 0.00006 2.10120 79 H 10 py Ryd( 2p) 0.00018 2.36914 80 H 10 pz Ryd( 2p) 0.00026 2.59392 81 H 11 S Val( 1S) 0.72824 -0.10603 82 H 11 S Ryd( 2S) 0.00051 0.46554 83 H 11 px Ryd( 2p) 0.00006 2.10088 84 H 11 py Ryd( 2p) 0.00018 2.36211 85 H 11 pz Ryd( 2p) 0.00026 2.60126 86 C 12 S Cor( 1S) 1.99946 -10.30175 87 C 12 S Val( 2S) 1.11892 -0.48845 88 C 12 S Ryd( 3S) 0.00134 1.10038 89 C 12 S Ryd( 4S) 0.00001 4.12379 90 C 12 px Val( 2p) 1.29639 -0.31278 91 C 12 px Ryd( 3p) 0.00299 0.51961 92 C 12 py Val( 2p) 1.12345 -0.29954 93 C 12 py Ryd( 3p) 0.00327 0.48188 94 C 12 pz Val( 2p) 0.93563 -0.28495 95 C 12 pz Ryd( 3p) 0.00335 0.43074 96 C 12 dxy Ryd( 3d) 0.00088 2.32155 97 C 12 dxz Ryd( 3d) 0.00017 1.84528 98 C 12 dyz Ryd( 3d) 0.00134 2.18494 99 C 12 dx2y2 Ryd( 3d) 0.00046 1.97449 100 C 12 dz2 Ryd( 3d) 0.00086 2.14135 101 H 13 S Val( 1S) 0.71683 -0.09017 102 H 13 S Ryd( 2S) 0.00061 0.50392 103 H 13 px Ryd( 2p) 0.00030 2.67027 104 H 13 py Ryd( 2p) 0.00016 2.32572 105 H 13 pz Ryd( 2p) 0.00005 2.11668 106 H 14 S Val( 1S) 0.72951 -0.10257 107 H 14 S Ryd( 2S) 0.00050 0.46720 108 H 14 px Ryd( 2p) 0.00006 2.16595 109 H 14 py Ryd( 2p) 0.00012 2.34693 110 H 14 pz Ryd( 2p) 0.00033 2.56444 111 H 15 S Val( 1S) 0.72529 -0.09954 112 H 15 S Ryd( 2S) 0.00048 0.46692 113 H 15 px Ryd( 2p) 0.00022 2.54429 114 H 15 py Ryd( 2p) 0.00022 2.42971 115 H 15 pz Ryd( 2p) 0.00005 2.10585 116 N 16 S Cor( 1S) 1.99950 -14.50012 117 N 16 S Val( 2S) 1.25953 -0.83729 118 N 16 S Ryd( 3S) 0.00071 1.53815 119 N 16 S Ryd( 4S) 0.00001 3.83141 120 N 16 px Val( 2p) 1.32830 -0.51446 121 N 16 px Ryd( 3p) 0.00033 0.76766 122 N 16 py Val( 2p) 1.33983 -0.51463 123 N 16 py Ryd( 3p) 0.00044 0.79824 124 N 16 pz Val( 2p) 1.35548 -0.51536 125 N 16 pz Ryd( 3p) 0.00039 0.82628 126 N 16 dxy Ryd( 3d) 0.00110 2.10127 127 N 16 dxz Ryd( 3d) 0.00070 1.70616 128 N 16 dyz Ryd( 3d) 0.00101 2.11368 129 N 16 dx2y2 Ryd( 3d) 0.00070 1.80851 130 N 16 dz2 Ryd( 3d) 0.00103 2.01868 131 C 17 S Cor( 1S) 1.99940 -10.27351 132 C 17 S Val( 2S) 0.83806 -0.32313 133 C 17 S Ryd( 3S) 0.00739 0.93403 134 C 17 S Ryd( 4S) 0.00029 3.48976 135 C 17 px Val( 2p) 0.99192 -0.15431 136 C 17 px Ryd( 3p) 0.01580 0.56774 137 C 17 py Val( 2p) 0.97796 -0.24508 138 C 17 py Ryd( 3p) 0.00533 0.53281 139 C 17 pz Val( 2p) 0.95093 -0.27664 140 C 17 pz Ryd( 3p) 0.00233 0.46885 141 C 17 dxy Ryd( 3d) 0.00047 2.51490 142 C 17 dxz Ryd( 3d) 0.00055 2.09305 143 C 17 dyz Ryd( 3d) 0.00028 1.73407 144 C 17 dx2y2 Ryd( 3d) 0.00058 2.37294 145 C 17 dz2 Ryd( 3d) 0.00019 1.95612 146 N 18 S Cor( 1S) 1.99966 -14.24948 147 N 18 S Val( 2S) 1.59679 -0.75081 148 N 18 S Ryd( 3S) 0.00415 1.73425 149 N 18 S Ryd( 4S) 0.00000 3.91916 150 N 18 px Val( 2p) 1.39946 -0.33179 151 N 18 px Ryd( 3p) 0.00155 0.64310 152 N 18 py Val( 2p) 1.11035 -0.31111 153 N 18 py Ryd( 3p) 0.00093 0.64931 154 N 18 pz Val( 2p) 1.05914 -0.30479 155 N 18 pz Ryd( 3p) 0.00023 0.65135 156 N 18 dxy Ryd( 3d) 0.00411 2.03298 157 N 18 dxz Ryd( 3d) 0.00350 1.69283 158 N 18 dyz Ryd( 3d) 0.00082 1.61274 159 N 18 dx2y2 Ryd( 3d) 0.00407 1.86927 160 N 18 dz2 Ryd( 3d) 0.00137 1.78352 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48850 1.99946 4.47437 0.01468 6.48850 H 2 0.28208 0.00000 0.71679 0.00113 0.71792 H 3 0.27370 0.00000 0.72532 0.00098 0.72630 H 4 0.26948 0.00000 0.72952 0.00101 0.73052 C 5 -0.35761 1.99915 4.34257 0.01589 6.35761 H 6 0.30893 0.00000 0.68964 0.00143 0.69107 H 7 0.30880 0.00000 0.68977 0.00143 0.69120 C 8 -0.48533 1.99946 4.47118 0.01469 6.48533 H 9 0.27687 0.00000 0.72217 0.00096 0.72313 H 10 0.27074 0.00000 0.72825 0.00101 0.72926 H 11 0.27075 0.00000 0.72824 0.00101 0.72925 C 12 -0.48851 1.99946 4.47438 0.01468 6.48851 H 13 0.28205 0.00000 0.71683 0.00112 0.71795 H 14 0.26948 0.00000 0.72951 0.00101 0.73052 H 15 0.27373 0.00000 0.72529 0.00098 0.72627 N 16 -0.28904 1.99950 5.28314 0.00641 7.28904 C 17 0.20853 1.99940 3.75887 0.03320 5.79147 N 18 -0.18614 1.99966 5.16574 0.02074 7.18614 ======================================================================= * Total * 1.00000 13.99608 39.87158 0.13234 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87158 ( 99.6790% of 40) Natural Minimal Basis 53.86766 ( 99.7549% of 54) Natural Rydberg Basis 0.13234 ( 0.2451% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 2 1S( 0.72) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 6 1S( 0.69) H 7 1S( 0.69) C 8 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 9 1S( 0.72) H 10 1S( 0.73) H 11 1S( 0.73) C 12 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 13 1S( 0.72) H 14 1S( 0.73) H 15 1S( 0.73) N 16 [core]2S( 1.26)2p( 4.02) C 17 [core]2S( 0.84)2p( 2.92)3S( 0.01)3p( 0.02) N 18 [core]2S( 1.60)2p( 3.57)3d( 0.01) 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 53.68730 0.31270 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69124 ( 99.228% of 40) ================== ============================ Total Lewis 53.68730 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23960 ( 0.444% of 54) Rydberg non-Lewis 0.07311 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31270 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98997) BD ( 1) C 1 - H 2 ( 64.14%) 0.8009* C 1 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5188 0.0041 -0.0004 0.7486 -0.0135 -0.4108 -0.0089 0.0202 -0.0226 -0.0148 0.0040 -0.0022 0.0121 -0.0110 ( 35.86%) 0.5988* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0192 0.0130 0.0032 2. (1.98974) BD ( 1) C 1 - H 3 ( 63.66%) 0.7979* C 1 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.6583 0.0134 -0.5470 -0.0063 0.0338 -0.0220 0.0184 -0.0041 -0.0034 0.0058 -0.0110 ( 36.34%) 0.6028* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0160 0.0164 0.0031 3. (1.99102) BD ( 1) C 1 - H 4 ( 63.48%) 0.7968* C 1 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.0575 0.0021 0.5109 -0.0250 -0.6860 -0.0116 -0.0019 0.0024 -0.0200 -0.0088 0.0067 ( 36.52%) 0.6043* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0012 -0.0095 0.0211 4. (1.98448) BD ( 1) C 1 - N 16 ( 33.12%) 0.5755* C 1 s( 20.23%)p 3.94( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 -0.0444 -0.0037 0.5183 0.0217 0.7238 0.0327 -0.0018 -0.0030 0.0337 -0.0119 0.0200 ( 66.88%) 0.8178* N 16 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 0.5036 -0.0013 -0.0001 0.0519 -0.0011 -0.4978 -0.0009 -0.7040 0.0008 -0.0011 -0.0019 0.0140 -0.0046 0.0090 5. (1.97030) BD ( 1) C 5 - H 6 ( 65.40%) 0.8087* C 5 s( 26.12%)p 2.83( 73.83%)d 0.00( 0.05%) -0.0003 0.5110 0.0071 -0.0006 -0.0945 0.0138 0.4742 0.0128 -0.7098 0.0193 -0.0025 0.0018 -0.0160 -0.0036 0.0134 ( 34.60%) 0.5882* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0007 -0.0151 0.0181 6. (1.97047) BD ( 1) C 5 - H 7 ( 65.40%) 0.8087* C 5 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 -0.0972 0.0139 0.4831 0.0126 0.7035 -0.0194 -0.0025 -0.0019 0.0162 -0.0038 0.0130 ( 34.60%) 0.5882* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0007 -0.0154 -0.0179 7. (1.97747) BD ( 1) C 5 - N 16 ( 35.48%) 0.5956* C 5 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0204 0.0000 -0.6432 -0.0249 -0.6131 -0.0174 0.0027 0.0000 0.0320 -0.0001 -0.0002 -0.0011 -0.0197 ( 64.52%) 0.8033* N 16 s( 24.07%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 0.4906 -0.0010 0.0003 0.6604 -0.0021 0.5682 0.0037 -0.0024 0.0000 0.0166 -0.0001 -0.0001 0.0024 -0.0097 8. (1.98885) BD ( 1) C 5 - C 17 ( 51.35%) 0.7166* C 5 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5195 -0.0092 0.0016 0.7522 0.0109 -0.4041 0.0127 0.0040 0.0001 -0.0205 0.0002 -0.0001 0.0104 -0.0126 ( 48.65%) 0.6975* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 0.7202 0.0407 0.0020 -0.6223 0.0128 0.3030 0.0093 -0.0015 -0.0002 -0.0114 0.0001 -0.0001 0.0124 -0.0105 9. (1.98974) BD ( 1) C 8 - H 9 ( 63.82%) 0.7988* C 8 s( 26.50%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 -0.6318 -0.0112 -0.5784 0.0241 0.0022 -0.0002 0.0196 -0.0001 -0.0001 -0.0024 -0.0110 ( 36.18%) 0.6015* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0197 0.0121 0.0000 10. (1.99104) BD ( 1) C 8 - H 10 ( 63.55%) 0.7972* C 8 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.0242 -0.0248 0.4876 0.0044 0.7040 -0.0117 0.0018 0.0020 0.0178 -0.0058 0.0131 ( 36.45%) 0.6037* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0052 -0.0142 -0.0176 11. (1.99103) BD ( 1) C 8 - H 11 ( 63.55%) 0.7972* C 8 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.0219 -0.0248 0.4797 0.0046 -0.7095 0.0116 0.0018 -0.0021 -0.0176 -0.0056 0.0134 ( 36.45%) 0.6037* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0051 -0.0140 0.0178 12. (1.98351) BD ( 1) C 8 - N 16 ( 33.36%) 0.5776* C 8 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 -0.7718 -0.0313 0.4422 0.0219 -0.0037 -0.0002 0.0302 -0.0003 0.0001 -0.0178 0.0207 ( 66.64%) 0.8163* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 -0.0001 0.0000 0.7471 0.0013 -0.4350 0.0041 0.0036 0.0000 0.0136 -0.0001 0.0001 -0.0068 0.0094 13. (1.98995) BD ( 1) C 12 - H 13 ( 64.14%) 0.8009* C 12 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 0.7486 -0.0135 -0.4111 -0.0087 -0.0133 0.0227 -0.0149 -0.0037 0.0021 0.0121 -0.0111 ( 35.86%) 0.5989* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0192 0.0130 -0.0034 14. (1.99102) BD ( 1) C 12 - H 14 ( 63.48%) 0.7968* C 12 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.0594 0.0020 0.5189 -0.0249 0.6798 0.0119 -0.0020 -0.0024 0.0200 -0.0091 0.0063 ( 36.52%) 0.6043* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0013 -0.0097 -0.0210 15. (1.98975) BD ( 1) C 12 - H 15 ( 63.66%) 0.7979* C 12 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.6582 -0.0133 0.5473 0.0060 0.0292 -0.0221 -0.0185 -0.0039 -0.0033 -0.0057 0.0110 ( 36.34%) 0.6028* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0160 -0.0164 0.0033 16. (1.98448) BD ( 1) C 12 - N 16 ( 33.12%) 0.5755* C 12 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.0423 0.0036 -0.5097 -0.0213 0.7300 0.0329 0.0017 -0.0029 0.0334 0.0115 -0.0207 ( 66.88%) 0.8178* N 16 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 -0.0498 0.0011 0.4895 0.0009 -0.7099 0.0008 0.0010 -0.0018 0.0139 0.0044 -0.0093 17. (1.99595) BD ( 1) C 17 - N 18 ( 42.68%) 0.6533* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 0.6294 0.0592 -0.3463 -0.0265 -0.0007 -0.0002 -0.0114 -0.0001 0.0000 0.0069 -0.0084 ( 57.32%) 0.7571* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 -0.6642 -0.0069 0.3220 0.0043 0.0019 0.0001 -0.0411 -0.0002 0.0001 0.0316 -0.0303 18. (1.98641) BD ( 2) C 17 - N 18 ( 47.13%) 0.6865* C 17 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0017 0.0003 0.0000 0.0014 -0.0001 0.0037 0.0000 0.9996 -0.0159 0.0000 0.0193 -0.0133 0.0001 -0.0001 ( 52.87%) 0.7271* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 -0.0008 0.0001 0.0000 0.0033 0.0002 0.0027 -0.0001 0.9979 0.0143 0.0000 -0.0574 0.0278 -0.0003 0.0002 19. (1.96825) BD ( 3) C 17 - N 18 ( 49.36%) 0.7026* C 17 s( 0.09%)p99.99( 99.87%)d 0.46( 0.04%) -0.0001 0.0250 -0.0158 -0.0026 0.4595 -0.0086 0.8872 -0.0209 -0.0039 0.0001 0.0103 -0.0001 -0.0001 0.0174 0.0010 ( 50.64%) 0.7116* N 18 s( 0.03%)p99.99( 99.57%)d15.00( 0.40%) 0.0000 0.0162 -0.0026 0.0004 0.4485 0.0058 0.8912 0.0143 -0.0039 -0.0001 -0.0387 0.0003 0.0000 -0.0505 0.0003 20. (1.99945) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 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 21. (1.99915) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99946) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99945) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99950) CR ( 1) N 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99940) CR ( 1) C 17 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 26. (1.99965) CR ( 1) N 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 0.0004 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.96783) LP ( 1) N 18 s( 54.91%)p 0.82( 45.03%)d 0.00( 0.07%) -0.0007 0.7407 0.0204 -0.0002 0.5934 -0.0232 -0.3121 0.0146 -0.0006 0.0000 0.0181 0.0000 0.0000 -0.0134 0.0125 28. (0.00309) RY*( 1) C 1 s( 0.07%)p99.99( 91.05%)d99.99( 8.87%) 0.0000 -0.0007 0.0267 -0.0017 0.0029 0.1153 -0.0159 -0.7835 0.0129 0.5320 0.0286 0.0282 -0.1260 0.0632 0.2593 29. (0.00283) RY*( 2) C 1 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.96%) 0.0000 -0.0015 0.0074 -0.0035 -0.0226 -0.9455 -0.0032 -0.1216 -0.0004 0.0307 -0.2322 -0.1807 -0.0193 0.0499 0.0129 30. (0.00149) RY*( 3) C 1 s( 59.58%)p 0.65( 38.83%)d 0.03( 1.60%) 0.0000 -0.0069 0.7718 0.0035 -0.0031 0.0230 0.0271 -0.3337 0.0376 -0.5237 0.0182 0.0041 0.1138 -0.0352 0.0379 31. (0.00029) RY*( 4) C 1 s( 37.63%)p 1.56( 58.69%)d 0.10( 3.68%) 0.0000 0.0167 0.5869 0.1776 0.0013 -0.0366 -0.0202 0.4380 -0.0290 0.6265 -0.0072 0.0017 0.1516 -0.0769 0.0885 32. (0.00002) RY*( 5) C 1 s( 0.71%)p 8.08( 5.75%)d99.99( 93.54%) 33. (0.00002) RY*( 6) C 1 s( 0.14%)p22.54( 3.13%)d99.99( 96.74%) 34. (0.00002) RY*( 7) C 1 s( 3.59%)p 0.66( 2.35%)d26.18( 94.05%) 35. (0.00001) RY*( 8) C 1 s( 1.09%)p 0.73( 0.79%)d90.11( 98.12%) 36. (0.00002) RY*( 9) C 1 s( 3.60%)p 1.77( 6.36%)d25.02( 90.04%) 37. (0.00000) RY*(10) C 1 s( 93.56%)p 0.03( 2.37%)d 0.04( 4.08%) 38. (0.00062) RY*( 1) H 2 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0123 -0.0357 -0.0168 39. (0.00006) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) 40. (0.00005) RY*( 3) H 2 s( 0.02%)p99.99( 99.98%) 41. (0.00001) RY*( 4) H 2 s( 0.09%)p99.99( 99.91%) 42. (0.00048) RY*( 1) H 3 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0275 -0.0327 -0.0117 43. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.25%)p99.99( 99.75%) 46. (0.00050) RY*( 1) H 4 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0011 0.0106 -0.0408 47. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 50. (0.00384) RY*( 1) C 5 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0001 0.0013 -0.0002 0.0002 0.0016 -0.0003 -0.0058 -0.0324 -0.9535 0.0000 0.0852 0.2871 -0.0019 -0.0029 51. (0.00323) RY*( 2) C 5 s( 0.73%)p99.99( 88.46%)d14.86( 10.81%) 0.0000 -0.0011 0.0801 0.0292 -0.0072 0.8384 -0.0189 -0.4258 0.0001 0.0043 0.0178 -0.0018 -0.0003 -0.3186 0.0795 52. (0.00182) RY*( 3) C 5 s( 87.74%)p 0.12( 10.38%)d 0.02( 1.87%) 0.0000 0.0025 0.9367 0.0108 -0.0140 0.0442 -0.0290 0.3176 0.0002 -0.0010 -0.0979 0.0019 -0.0028 -0.0856 -0.0424 53. (0.00064) RY*( 4) C 5 s( 1.67%)p30.89( 51.62%)d27.95( 46.70%) 0.0000 0.0128 0.1253 -0.0291 0.0064 -0.4659 0.0026 -0.5470 0.0001 0.0024 -0.4818 0.0074 -0.0047 -0.4461 0.1891 54. (0.00038) RY*( 5) C 5 s( 0.06%)p 6.18( 0.39%)d99.99( 99.55%) 0.0000 0.0008 0.0250 -0.0006 0.0033 -0.0176 0.0026 -0.0527 0.0100 -0.0257 0.0720 0.9270 -0.3607 0.0251 -0.0150 55. (0.00037) RY*( 6) C 5 s( 8.28%)p 4.66( 38.58%)d 6.41( 53.13%) 0.0000 0.0091 0.2876 -0.0051 0.0354 -0.2258 0.0259 -0.5770 -0.0010 0.0052 0.6514 -0.0926 0.0324 0.2308 -0.2100 56. (0.00004) RY*( 7) C 5 s( 0.69%)p15.04( 10.31%)d99.99( 89.00%) 57. (0.00003) RY*( 8) C 5 s( 97.27%)p 0.00( 0.18%)d 0.03( 2.55%) 58. (0.00001) RY*( 9) C 5 s( 0.04%)p99.99( 8.94%)d99.99( 91.02%) 59. (0.00001) RY*(10) C 5 s( 3.48%)p 0.13( 0.44%)d27.65( 96.09%) 60. (0.00094) RY*( 1) H 6 s( 97.96%)p 0.02( 2.04%) -0.0020 0.9897 0.1225 -0.0243 -0.0696 61. (0.00005) RY*( 2) H 6 s( 1.38%)p71.68( 98.62%) 62. (0.00005) RY*( 3) H 6 s( 0.43%)p99.99( 99.57%) 63. (0.00001) RY*( 4) H 6 s( 0.29%)p99.99( 99.71%) 64. (0.00094) RY*( 1) H 7 s( 97.98%)p 0.02( 2.02%) -0.0020 0.9898 0.1214 -0.0229 0.0704 65. (0.00005) RY*( 2) H 7 s( 1.35%)p72.99( 98.65%) 66. (0.00005) RY*( 3) H 7 s( 0.43%)p99.99( 99.57%) 67. (0.00001) RY*( 4) H 7 s( 0.29%)p99.99( 99.71%) 68. (0.00310) RY*( 1) C 8 s( 0.00%)p 1.00( 91.11%)d 0.10( 8.89%) 0.0000 0.0025 0.0059 -0.0008 0.0135 0.4838 0.0191 0.8225 -0.0001 -0.0054 0.1828 -0.0008 0.0011 0.2240 -0.0727 69. (0.00304) RY*( 2) C 8 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0001 0.0066 0.0207 0.9503 0.0018 0.2142 -0.2250 0.0013 0.0027 70. (0.00137) RY*( 3) C 8 s( 61.05%)p 0.61( 37.07%)d 0.03( 1.88%) 0.0000 -0.0070 0.7813 0.0068 0.0375 -0.5283 -0.0233 0.2994 0.0002 -0.0025 -0.0895 0.0008 -0.0005 0.0687 -0.0779 71. (0.00027) RY*( 4) C 8 s( 36.54%)p 1.66( 60.48%)d 0.08( 2.99%) 0.0000 0.0170 0.5738 0.1891 -0.0301 0.6630 0.0180 -0.4049 -0.0001 0.0034 -0.1092 0.0009 -0.0004 0.1010 -0.0881 72. (0.00002) RY*( 5) C 8 s( 2.93%)p 1.24( 3.63%)d31.84( 93.44%) 73. (0.00001) RY*( 6) C 8 s( 0.00%)p 1.00( 4.84%)d19.68( 95.16%) 74. (0.00001) RY*( 7) C 8 s( 0.00%)p 1.00( 4.88%)d19.50( 95.12%) 75. (0.00002) RY*( 8) C 8 s( 1.50%)p 3.38( 5.08%)d62.21( 93.42%) 76. (0.00001) RY*( 9) C 8 s( 2.15%)p 0.27( 0.59%)d45.32( 97.26%) 77. (0.00000) RY*(10) C 8 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 78. (0.00046) RY*( 1) H 9 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0362 -0.0229 0.0000 79. (0.00005) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 80. (0.00006) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 81. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 82. (0.00051) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0238 0.0186 0.0339 83. (0.00005) RY*( 2) H 10 s( 0.01%)p99.99( 99.99%) 84. (0.00005) RY*( 3) H 10 s( 0.01%)p 1.00( 99.99%) 85. (0.00000) RY*( 4) H 10 s( 0.24%)p99.99( 99.76%) 86. (0.00051) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0237 0.0183 -0.0341 87. (0.00005) RY*( 2) H 11 s( 0.01%)p99.99( 99.99%) 88. (0.00005) RY*( 3) H 11 s( 0.01%)p 1.00( 99.99%) 89. (0.00000) RY*( 4) H 11 s( 0.24%)p99.99( 99.76%) 90. (0.00309) RY*( 1) C 12 s( 0.07%)p99.99( 91.05%)d99.99( 8.88%) 0.0000 -0.0007 0.0268 -0.0017 0.0030 0.1173 -0.0160 -0.7896 -0.0127 -0.5223 0.0280 -0.0297 0.1320 0.0617 0.2566 91. (0.00283) RY*( 2) C 12 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.96%) 0.0000 -0.0015 0.0075 -0.0036 -0.0226 -0.9454 -0.0032 -0.1224 0.0004 -0.0323 -0.2301 0.1835 0.0196 0.0492 0.0136 92. (0.00149) RY*( 3) C 12 s( 59.56%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 -0.0030 0.0215 0.0266 -0.3274 -0.0379 0.5278 0.0185 -0.0046 -0.1135 -0.0339 0.0401 93. (0.00029) RY*( 4) C 12 s( 37.65%)p 1.56( 58.67%)d 0.10( 3.68%) 0.0000 0.0167 0.5870 0.1778 0.0013 -0.0347 -0.0198 0.4305 0.0293 -0.6316 -0.0067 -0.0023 -0.1507 -0.0753 0.0915 94. (0.00002) RY*( 5) C 12 s( 0.72%)p 7.82( 5.65%)d99.99( 93.63%) 95. (0.00002) RY*( 6) C 12 s( 0.15%)p21.48( 3.23%)d99.99( 96.62%) 96. (0.00002) RY*( 7) C 12 s( 3.50%)p 0.72( 2.52%)d26.83( 93.98%) 97. (0.00001) RY*( 8) C 12 s( 1.07%)p 0.71( 0.76%)d91.90( 98.17%) 98. (0.00002) RY*( 9) C 12 s( 3.70%)p 1.68( 6.22%)d24.35( 90.08%) 99. (0.00000) RY*(10) C 12 s( 93.54%)p 0.03( 2.37%)d 0.04( 4.08%) 100. (0.00061) RY*( 1) H 13 s( 99.82%)p 0.00( 0.18%) -0.0007 0.9991 -0.0128 -0.0363 0.0175 101. (0.00006) RY*( 2) H 13 s( 0.13%)p99.99( 99.87%) 102. (0.00005) RY*( 3) H 13 s( 0.02%)p99.99( 99.98%) 103. (0.00001) RY*( 4) H 13 s( 0.09%)p99.99( 99.91%) 104. (0.00050) RY*( 1) H 14 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0010 0.0111 0.0407 105. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 106. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 107. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 108. (0.00048) RY*( 1) H 15 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0275 -0.0325 0.0119 109. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.25%)p99.99( 99.75%) 112. (0.00075) RY*( 1) N 16 s( 72.22%)p 0.10( 7.01%)d 0.29( 20.76%) 0.0000 0.0011 0.8498 -0.0027 0.0044 -0.2246 0.0010 0.1402 0.0001 0.0018 -0.2720 -0.0004 -0.0013 -0.3442 -0.1231 113. (0.00075) RY*( 2) N 16 s( 0.00%)p 1.00( 23.82%)d 3.20( 76.18%) 0.0000 0.0000 0.0033 -0.0002 0.0001 0.0037 -0.0001 -0.0065 -0.0070 -0.4880 -0.0060 -0.7617 -0.4261 0.0072 0.0019 114. (0.00068) RY*( 3) N 16 s( 14.04%)p 0.02( 0.22%)d 6.11( 85.74%) 0.0000 0.0008 0.3740 0.0226 0.0008 0.0324 0.0074 -0.0336 -0.0001 0.0004 0.0463 0.0032 0.0100 0.6002 0.7034 115. (0.00065) RY*( 4) N 16 s( 0.00%)p 1.00( 10.11%)d 8.89( 89.89%) 0.0000 0.0000 0.0049 -0.0006 0.0002 0.0048 -0.0003 -0.0074 -0.0163 -0.3174 0.0005 0.6098 -0.7259 0.0059 -0.0004 116. (0.00061) RY*( 5) N 16 s( 5.38%)p 7.27( 39.09%)d10.33( 55.53%) 0.0000 0.0008 0.2290 -0.0361 0.0100 0.3909 -0.0127 -0.4877 0.0004 0.0082 -0.2002 0.0007 0.0102 0.4657 -0.5462 117. (0.00057) RY*( 6) N 16 s( 6.31%)p 0.43( 2.70%)d14.41( 90.99%) 0.0000 0.0000 0.2504 0.0211 -0.0184 -0.1047 -0.0112 0.1248 0.0000 -0.0014 0.8965 -0.0050 -0.0020 0.1346 -0.2967 118. (0.00040) RY*( 7) N 16 s( 1.67%)p32.08( 53.43%)d26.96( 44.91%) 0.0000 0.0003 0.1159 -0.0569 -0.0045 0.3053 0.0101 -0.6640 0.0000 0.0038 0.2804 -0.0022 0.0019 -0.5187 0.3185 119. (0.00022) RY*( 8) N 16 s( 0.00%)p 1.00( 66.14%)d 0.51( 33.86%) 0.0000 0.0001 0.0034 0.0003 -0.0001 0.0249 0.0001 0.0140 0.0092 -0.8127 0.0014 0.2189 0.5391 -0.0087 -0.0031 120. (0.00020) RY*( 9) N 16 s( 0.94%)p99.99( 97.16%)d 2.04( 1.91%) 0.0000 0.0032 0.0962 0.0100 -0.0035 0.8308 0.0016 0.5298 -0.0003 0.0234 0.0291 -0.0071 -0.0165 -0.1270 0.0422 121. (0.00001) RY*(10) N 16 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 122. (0.01851) RY*( 1) C 17 s( 17.98%)p 4.53( 81.39%)d 0.03( 0.63%) 0.0000 0.0440 0.4155 -0.0725 0.0589 -0.7995 -0.0230 0.4131 -0.0002 0.0019 -0.0485 -0.0003 0.0002 0.0483 -0.0399 123. (0.00266) RY*( 2) C 17 s( 0.00%)p 1.00( 85.43%)d 0.17( 14.57%) 0.0000 -0.0002 0.0032 0.0003 0.0002 -0.0023 -0.0002 -0.0030 -0.0236 -0.9240 0.0015 0.3171 -0.2125 0.0014 0.0015 124. (0.00211) RY*( 3) C 17 s( 15.20%)p 5.22( 79.40%)d 0.36( 5.40%) 0.0000 -0.0185 0.3824 0.0737 0.0337 0.5532 0.0170 0.6975 -0.0002 -0.0024 -0.1679 0.0006 -0.0005 -0.1602 0.0127 125. (0.00086) RY*( 4) C 17 s( 67.47%)p 0.32( 21.78%)d 0.16( 10.75%) 0.0000 -0.0086 0.7565 0.3199 0.0281 0.1326 -0.0161 -0.4462 -0.0001 0.0031 0.2557 -0.0027 0.0022 0.2052 -0.0027 126. (0.00009) RY*( 5) C 17 s( 66.86%)p 0.06( 4.05%)d 0.44( 29.09%) 127. (0.00003) RY*( 6) C 17 s( 0.00%)p 1.00( 6.95%)d13.38( 93.05%) 128. (0.00002) RY*( 7) C 17 s( 23.18%)p 0.28( 6.58%)d 3.03( 70.23%) 129. (0.00001) RY*( 8) C 17 s( 9.01%)p 0.68( 6.11%)d 9.42( 84.88%) 130. (0.00001) RY*( 9) C 17 s( 0.00%)p 1.00( 7.67%)d12.04( 92.33%) 131. (0.00000) RY*(10) C 17 s( 0.22%)p 3.83( 0.86%)d99.99( 98.91%) 132. (0.00222) RY*( 1) N 18 s( 72.10%)p 0.37( 27.02%)d 0.01( 0.88%) 0.0000 0.0254 0.8485 0.0179 -0.0314 0.3765 0.0183 -0.3565 -0.0001 -0.0059 0.0353 -0.0011 0.0006 -0.0767 0.0410 133. (0.00016) RY*( 2) N 18 s( 21.27%)p 2.89( 61.52%)d 0.81( 17.22%) 0.0000 -0.0221 0.4453 -0.1179 -0.0034 -0.7697 0.0008 0.1505 0.0000 -0.0018 -0.3226 -0.0020 0.0012 0.1540 -0.2107 134. (0.00002) RY*( 3) N 18 s( 6.54%)p12.76( 83.46%)d 1.53( 10.00%) 135. (0.00000) RY*( 4) N 18 s( 96.04%)p 0.04( 3.87%)d 0.00( 0.09%) 136. (0.00001) RY*( 5) N 18 s( 0.01%)p 1.00( 99.99%)d 0.00( 0.00%) 137. (0.00000) RY*( 6) N 18 s( 2.79%)p 4.24( 11.80%)d30.67( 85.41%) 138. (0.00000) RY*( 7) N 18 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 139. (0.00000) RY*( 8) N 18 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 140. (0.00000) RY*( 9) N 18 s( 0.41%)p21.59( 8.93%)d99.99( 90.66%) 141. (0.00000) RY*(10) N 18 s( 0.76%)p 5.67( 4.33%)d99.99( 94.91%) 142. (0.00556) BD*( 1) C 1 - H 2 ( 35.86%) 0.5988* C 1 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5188 -0.0041 0.0004 -0.7486 0.0135 0.4108 0.0089 -0.0202 0.0226 0.0148 -0.0040 0.0022 -0.0121 0.0110 ( 64.14%) -0.8009* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0192 -0.0130 -0.0032 143. (0.00412) BD*( 1) C 1 - H 3 ( 36.34%) 0.6028* C 1 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.6583 -0.0134 0.5470 0.0063 -0.0338 0.0220 -0.0184 0.0041 0.0034 -0.0058 0.0110 ( 63.66%) -0.7979* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0160 -0.0164 -0.0031 144. (0.00444) BD*( 1) C 1 - H 4 ( 36.52%) 0.6043* C 1 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 0.0575 -0.0021 -0.5109 0.0250 0.6860 0.0116 0.0019 -0.0024 0.0200 0.0088 -0.0067 ( 63.48%) -0.7968* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0012 0.0095 -0.0211 145. (0.01787) BD*( 1) C 1 - N 16 ( 66.88%) 0.8178* C 1 s( 20.23%)p 3.94( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 -0.0444 -0.0037 0.5183 0.0217 0.7238 0.0327 -0.0018 -0.0030 0.0337 -0.0119 0.0200 ( 33.12%) -0.5755* N 16 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 0.5036 -0.0013 -0.0001 0.0519 -0.0011 -0.4978 -0.0009 -0.7040 0.0008 -0.0011 -0.0019 0.0140 -0.0046 0.0090 146. (0.01267) BD*( 1) C 5 - H 6 ( 34.60%) 0.5882* C 5 s( 26.12%)p 2.83( 73.83%)d 0.00( 0.05%) 0.0003 -0.5110 -0.0071 0.0006 0.0945 -0.0138 -0.4742 -0.0128 0.7098 -0.0193 0.0025 -0.0018 0.0160 0.0036 -0.0134 ( 65.40%) -0.8087* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0007 0.0151 -0.0181 147. (0.01270) BD*( 1) C 5 - H 7 ( 34.60%) 0.5882* C 5 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 0.0972 -0.0139 -0.4831 -0.0126 -0.7035 0.0194 0.0025 0.0019 -0.0162 0.0038 -0.0130 ( 65.40%) -0.8087* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0007 0.0154 0.0179 148. (0.04335) BD*( 1) C 5 - N 16 ( 64.52%) 0.8033* C 5 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0204 0.0000 -0.6432 -0.0249 -0.6131 -0.0174 0.0027 0.0000 0.0320 -0.0001 -0.0002 -0.0011 -0.0197 ( 35.48%) -0.5956* N 16 s( 24.07%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 0.4906 -0.0010 0.0003 0.6604 -0.0021 0.5682 0.0037 -0.0024 0.0000 0.0166 -0.0001 -0.0001 0.0024 -0.0097 149. (0.02336) BD*( 1) C 5 - C 17 ( 48.65%) 0.6975* C 5 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5195 0.0092 -0.0016 -0.7522 -0.0109 0.4041 -0.0127 -0.0040 -0.0001 0.0205 -0.0002 0.0001 -0.0104 0.0126 ( 51.35%) -0.7166* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 -0.7202 -0.0407 -0.0020 0.6223 -0.0128 -0.3030 -0.0093 0.0015 0.0002 0.0114 -0.0001 0.0001 -0.0124 0.0105 150. (0.00406) BD*( 1) C 8 - H 9 ( 36.18%) 0.6015* C 8 s( 26.50%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 0.6318 0.0112 0.5784 -0.0241 -0.0022 0.0002 -0.0196 0.0001 0.0001 0.0024 0.0110 ( 63.82%) -0.7988* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0197 -0.0121 0.0000 151. (0.00470) BD*( 1) C 8 - H 10 ( 36.45%) 0.6037* C 8 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.0242 0.0248 -0.4876 -0.0044 -0.7040 0.0117 -0.0018 -0.0020 -0.0178 0.0058 -0.0131 ( 63.55%) -0.7972* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0052 0.0142 0.0176 152. (0.00470) BD*( 1) C 8 - H 11 ( 36.45%) 0.6037* C 8 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.0219 0.0248 -0.4797 -0.0046 0.7095 -0.0116 -0.0018 0.0021 0.0176 0.0056 -0.0134 ( 63.55%) -0.7972* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0051 0.0140 -0.0178 153. (0.01630) BD*( 1) C 8 - N 16 ( 66.64%) 0.8163* C 8 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 -0.7718 -0.0313 0.4422 0.0219 -0.0037 -0.0002 0.0302 -0.0003 0.0001 -0.0178 0.0207 ( 33.36%) -0.5776* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 -0.0001 0.0000 0.7471 0.0013 -0.4350 0.0041 0.0036 0.0000 0.0136 -0.0001 0.0001 -0.0068 0.0094 154. (0.00555) BD*( 1) C 12 - H 13 ( 35.86%) 0.5989* C 12 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 -0.7486 0.0135 0.4111 0.0087 0.0133 -0.0227 0.0149 0.0037 -0.0021 -0.0121 0.0111 ( 64.14%) -0.8009* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0192 -0.0130 0.0034 155. (0.00444) BD*( 1) C 12 - H 14 ( 36.52%) 0.6043* C 12 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 0.0594 -0.0020 -0.5189 0.0249 -0.6798 -0.0119 0.0020 0.0024 -0.0200 0.0091 -0.0063 ( 63.48%) -0.7968* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0013 0.0097 0.0210 156. (0.00412) BD*( 1) C 12 - H 15 ( 36.34%) 0.6028* C 12 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.6582 0.0133 -0.5473 -0.0060 -0.0292 0.0221 0.0185 0.0039 0.0033 0.0057 -0.0110 ( 63.66%) -0.7979* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0160 0.0164 -0.0033 157. (0.01787) BD*( 1) C 12 - N 16 ( 66.88%) 0.8178* C 12 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.0423 0.0036 -0.5097 -0.0213 0.7300 0.0329 0.0017 -0.0029 0.0334 0.0115 -0.0207 ( 33.12%) -0.5755* N 16 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 -0.0498 0.0011 0.4895 0.0009 -0.7099 0.0008 0.0010 -0.0018 0.0139 0.0044 -0.0093 158. (0.00989) BD*( 1) C 17 - N 18 ( 57.32%) 0.7571* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 0.6294 0.0592 -0.3463 -0.0265 -0.0007 -0.0002 -0.0114 -0.0001 0.0000 0.0069 -0.0084 ( 42.68%) -0.6533* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 -0.6642 -0.0069 0.3220 0.0043 0.0019 0.0001 -0.0411 -0.0002 0.0001 0.0316 -0.0303 159. (0.02867) BD*( 2) C 17 - N 18 ( 52.87%) 0.7271* C 17 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0017 0.0003 0.0000 0.0014 -0.0001 0.0037 0.0000 0.9996 -0.0159 0.0000 0.0193 -0.0133 0.0001 -0.0001 ( 47.13%) -0.6865* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 -0.0008 0.0001 0.0000 0.0033 0.0002 0.0027 -0.0001 0.9979 0.0143 0.0000 -0.0574 0.0278 -0.0003 0.0002 160. (0.01522) BD*( 3) C 17 - N 18 ( 50.64%) 0.7116* C 17 s( 0.09%)p99.99( 99.87%)d 0.46( 0.04%) -0.0001 0.0250 -0.0158 -0.0026 0.4595 -0.0086 0.8872 -0.0209 -0.0039 0.0001 0.0103 -0.0001 -0.0001 0.0174 0.0010 ( 49.36%) -0.7026* N 18 s( 0.03%)p99.99( 99.57%)d15.00( 0.40%) 0.0000 0.0162 -0.0026 0.0004 0.4485 0.0058 0.8912 0.0143 -0.0039 -0.0001 -0.0387 0.0003 0.0000 -0.0505 0.0003 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 ======================================================================================== 7. BD ( 1) C 5 - N 16 89.8 221.9 89.8 223.3 1.4 -- -- -- 17. BD ( 1) C 17 - N 18 90.1 332.6 90.1 331.6 1.0 89.8 154.1 1.5 18. BD ( 2) C 17 - N 18 90.1 332.6 0.2 70.5 90.1 179.8 216.7 90.0 19. BD ( 3) C 17 - N 18 90.1 332.6 90.2 62.5 89.9 90.2 63.4 89.2 27. LP ( 1) N 18 -- -- 90.0 332.4 -- -- -- -- 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 - H 2 /153. BD*( 1) C 8 - N 16 2.58 0.76 0.040 2. BD ( 1) C 1 - H 3 /148. BD*( 1) C 5 - N 16 3.00 0.74 0.042 3. BD ( 1) C 1 - H 4 /157. BD*( 1) C 12 - N 16 2.59 0.77 0.040 4. BD ( 1) C 1 - N 16 / 50. RY*( 1) C 5 1.22 1.81 0.042 4. BD ( 1) C 1 - N 16 / 69. RY*( 2) C 8 0.95 1.60 0.035 4. BD ( 1) C 1 - N 16 / 90. RY*( 1) C 12 1.27 1.59 0.040 4. BD ( 1) C 1 - N 16 /147. BD*( 1) C 5 - H 7 0.99 1.17 0.030 4. BD ( 1) C 1 - N 16 /148. BD*( 1) C 5 - N 16 0.56 0.94 0.021 4. BD ( 1) C 1 - N 16 /151. BD*( 1) C 8 - H 10 1.06 1.18 0.032 4. BD ( 1) C 1 - N 16 /153. BD*( 1) C 8 - N 16 0.71 0.96 0.023 4. BD ( 1) C 1 - N 16 /155. BD*( 1) C 12 - H 14 1.01 1.19 0.031 4. BD ( 1) C 1 - N 16 /157. BD*( 1) C 12 - N 16 0.64 0.96 0.022 5. BD ( 1) C 5 - H 6 /123. RY*( 2) C 17 1.11 1.45 0.036 5. BD ( 1) C 5 - H 6 /149. BD*( 1) C 5 - C 17 0.97 0.99 0.028 5. BD ( 1) C 5 - H 6 /157. BD*( 1) C 12 - N 16 2.63 0.78 0.041 5. BD ( 1) C 5 - H 6 /158. BD*( 1) C 17 - N 18 3.69 1.46 0.066 5. BD ( 1) C 5 - H 6 /159. BD*( 2) C 17 - N 18 4.52 0.67 0.049 5. BD ( 1) C 5 - H 6 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 6. BD ( 1) C 5 - H 7 /123. RY*( 2) C 17 1.12 1.45 0.036 6. BD ( 1) C 5 - H 7 /145. BD*( 1) C 1 - N 16 2.63 0.78 0.041 6. BD ( 1) C 5 - H 7 /149. BD*( 1) C 5 - C 17 0.96 0.99 0.028 6. BD ( 1) C 5 - H 7 /158. BD*( 1) C 17 - N 18 3.74 1.46 0.066 6. BD ( 1) C 5 - H 7 /159. BD*( 2) C 17 - N 18 4.41 0.67 0.049 6. BD ( 1) C 5 - H 7 /160. BD*( 3) C 17 - N 18 1.09 0.67 0.024 7. BD ( 1) C 5 - N 16 / 29. RY*( 2) C 1 0.86 1.60 0.033 7. BD ( 1) C 5 - N 16 / 68. RY*( 1) C 8 1.30 1.60 0.041 7. BD ( 1) C 5 - N 16 / 91. RY*( 2) C 12 0.86 1.60 0.033 7. BD ( 1) C 5 - N 16 /124. RY*( 3) C 17 0.62 1.62 0.028 7. BD ( 1) C 5 - N 16 /143. BD*( 1) C 1 - H 3 0.95 1.19 0.030 7. BD ( 1) C 5 - N 16 /145. BD*( 1) C 1 - N 16 0.53 0.97 0.020 7. BD ( 1) C 5 - N 16 /150. BD*( 1) C 8 - H 9 0.97 1.19 0.031 7. BD ( 1) C 5 - N 16 /156. BD*( 1) C 12 - H 15 0.95 1.19 0.030 7. BD ( 1) C 5 - N 16 /157. BD*( 1) C 12 - N 16 0.53 0.97 0.020 7. BD ( 1) C 5 - N 16 /158. BD*( 1) C 17 - N 18 2.06 1.64 0.052 7. BD ( 1) C 5 - N 16 /160. BD*( 3) C 17 - N 18 2.07 0.85 0.038 8. BD ( 1) C 5 - C 17 /132. RY*( 1) N 18 2.55 2.46 0.071 8. BD ( 1) C 5 - C 17 /146. BD*( 1) C 5 - H 6 0.61 1.16 0.024 8. BD ( 1) C 5 - C 17 /147. BD*( 1) C 5 - H 7 0.62 1.16 0.024 8. BD ( 1) C 5 - C 17 /153. BD*( 1) C 8 - N 16 1.53 0.96 0.034 8. BD ( 1) C 5 - C 17 /158. BD*( 1) C 17 - N 18 5.11 1.63 0.082 9. BD ( 1) C 8 - H 9 /148. BD*( 1) C 5 - N 16 2.64 0.74 0.040 10. BD ( 1) C 8 - H 10 /145. BD*( 1) C 1 - N 16 2.55 0.77 0.040 11. BD ( 1) C 8 - H 11 /157. BD*( 1) C 12 - N 16 2.55 0.77 0.040 12. BD ( 1) C 8 - N 16 / 29. RY*( 2) C 1 0.82 1.59 0.032 12. BD ( 1) C 8 - N 16 / 51. RY*( 2) C 5 1.13 1.57 0.038 12. BD ( 1) C 8 - N 16 / 91. RY*( 2) C 12 0.81 1.59 0.032 12. BD ( 1) C 8 - N 16 /142. BD*( 1) C 1 - H 2 1.05 1.20 0.032 12. BD ( 1) C 8 - N 16 /145. BD*( 1) C 1 - N 16 0.68 0.97 0.023 12. BD ( 1) C 8 - N 16 /148. BD*( 1) C 5 - N 16 0.71 0.94 0.023 12. BD ( 1) C 8 - N 16 /149. BD*( 1) C 5 - C 17 1.59 1.18 0.039 12. BD ( 1) C 8 - N 16 /154. BD*( 1) C 12 - H 13 1.05 1.20 0.032 12. BD ( 1) C 8 - N 16 /157. BD*( 1) C 12 - N 16 0.68 0.97 0.023 13. BD ( 1) C 12 - H 13 /153. BD*( 1) C 8 - N 16 2.58 0.76 0.040 14. BD ( 1) C 12 - H 14 /145. BD*( 1) C 1 - N 16 2.59 0.77 0.040 15. BD ( 1) C 12 - H 15 /148. BD*( 1) C 5 - N 16 3.00 0.74 0.042 16. BD ( 1) C 12 - N 16 / 28. RY*( 1) C 1 1.27 1.59 0.040 16. BD ( 1) C 12 - N 16 / 50. RY*( 1) C 5 1.22 1.81 0.042 16. BD ( 1) C 12 - N 16 / 69. RY*( 2) C 8 0.95 1.60 0.035 16. BD ( 1) C 12 - N 16 /144. BD*( 1) C 1 - H 4 1.01 1.19 0.031 16. BD ( 1) C 12 - N 16 /145. BD*( 1) C 1 - N 16 0.64 0.96 0.022 16. BD ( 1) C 12 - N 16 /146. BD*( 1) C 5 - H 6 0.99 1.17 0.030 16. BD ( 1) C 12 - N 16 /148. BD*( 1) C 5 - N 16 0.56 0.94 0.021 16. BD ( 1) C 12 - N 16 /152. BD*( 1) C 8 - H 11 1.06 1.18 0.032 16. BD ( 1) C 12 - N 16 /153. BD*( 1) C 8 - N 16 0.71 0.96 0.023 17. BD ( 1) C 17 - N 18 / 52. RY*( 3) C 5 0.54 2.41 0.032 17. BD ( 1) C 17 - N 18 /122. RY*( 1) C 17 1.17 1.74 0.040 17. BD ( 1) C 17 - N 18 /149. BD*( 1) C 5 - C 17 5.25 1.47 0.079 18. BD ( 2) C 17 - N 18 /146. BD*( 1) C 5 - H 6 2.02 0.76 0.035 18. BD ( 2) C 17 - N 18 /147. BD*( 1) C 5 - H 7 2.02 0.76 0.035 19. BD ( 3) C 17 - N 18 / 53. RY*( 4) C 5 0.50 1.70 0.026 19. BD ( 3) C 17 - N 18 /146. BD*( 1) C 5 - H 6 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /147. BD*( 1) C 5 - H 7 0.62 0.76 0.020 19. BD ( 3) C 17 - N 18 /148. BD*( 1) C 5 - N 16 6.39 0.53 0.052 20. CR ( 1) C 1 / 38. RY*( 1) H 2 0.62 10.81 0.073 20. CR ( 1) C 1 / 42. RY*( 1) H 3 0.54 10.76 0.068 20. CR ( 1) C 1 / 46. RY*( 1) H 4 0.53 10.76 0.068 21. CR ( 1) C 5 / 60. RY*( 1) H 6 0.56 10.82 0.069 21. CR ( 1) C 5 / 64. RY*( 1) H 7 0.56 10.82 0.069 21. CR ( 1) C 5 /120. RY*( 9) N 16 0.73 11.12 0.081 21. CR ( 1) C 5 /122. RY*( 1) C 17 1.23 10.86 0.104 21. CR ( 1) C 5 /158. BD*( 1) C 17 - N 18 3.56 11.06 0.177 22. CR ( 1) C 8 / 78. RY*( 1) H 9 0.55 10.76 0.069 22. CR ( 1) C 8 / 82. RY*( 1) H 10 0.54 10.77 0.068 22. CR ( 1) C 8 / 86. RY*( 1) H 11 0.54 10.77 0.068 23. CR ( 1) C 12 /100. RY*( 1) H 13 0.62 10.81 0.073 23. CR ( 1) C 12 /104. RY*( 1) H 14 0.53 10.76 0.068 23. CR ( 1) C 12 /108. RY*( 1) H 15 0.54 10.76 0.068 24. CR ( 1) N 16 / 30. RY*( 3) C 1 0.78 15.39 0.098 24. CR ( 1) N 16 / 70. RY*( 3) C 8 0.76 15.43 0.097 24. CR ( 1) N 16 / 92. RY*( 3) C 12 0.78 15.39 0.098 25. CR ( 1) C 17 / 51. RY*( 2) C 5 1.10 10.92 0.098 25. CR ( 1) C 17 /132. RY*( 1) N 18 0.91 11.82 0.093 25. CR ( 1) C 17 /133. RY*( 2) N 18 0.85 11.40 0.088 25. CR ( 1) C 17 /158. BD*( 1) C 17 - N 18 0.74 10.99 0.081 26. CR ( 1) N 18 /122. RY*( 1) C 17 6.68 14.77 0.282 26. CR ( 1) N 18 /149. BD*( 1) C 5 - C 17 4.76 14.50 0.236 27. LP ( 1) N 18 /122. RY*( 1) C 17 16.69 1.20 0.127 27. LP ( 1) N 18 /126. RY*( 5) C 17 0.81 4.49 0.054 27. LP ( 1) N 18 /149. BD*( 1) C 5 - C 17 12.71 0.94 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11N2) 1. BD ( 1) C 1 - H 2 1.98997 -0.72018 153(v) 2. BD ( 1) C 1 - H 3 1.98974 -0.72132 148(v) 3. BD ( 1) C 1 - H 4 1.99102 -0.72198 157(v) 4. BD ( 1) C 1 - N 16 1.98448 -0.92018 90(v),50(v),151(v),155(v) 147(v),69(v),153(g),157(g) 148(g) 5. BD ( 1) C 5 - H 6 1.97030 -0.74003 159(v),158(v),157(v),123(v) 160(v),149(g) 6. BD ( 1) C 5 - H 7 1.97047 -0.74005 159(v),158(v),145(v),123(v) 160(v),149(g) 7. BD ( 1) C 5 - N 16 1.97747 -0.92400 160(v),158(v),68(v),150(v) 156(v),143(v),29(v),91(v) 124(v),145(g),157(g) 8. BD ( 1) C 5 - C 17 1.98885 -0.91558 158(g),132(v),153(v),147(g) 146(g) 9. BD ( 1) C 8 - H 9 1.98974 -0.72524 148(v) 10. BD ( 1) C 8 - H 10 1.99104 -0.72678 145(v) 11. BD ( 1) C 8 - H 11 1.99103 -0.72678 157(v) 12. BD ( 1) C 8 - N 16 1.98351 -0.92287 149(v),51(v),154(v),142(v) 29(v),91(v),148(g),145(g) 157(g) 13. BD ( 1) C 12 - H 13 1.98995 -0.72022 153(v) 14. BD ( 1) C 12 - H 14 1.99102 -0.72201 145(v) 15. BD ( 1) C 12 - H 15 1.98975 -0.72135 148(v) 16. BD ( 1) C 12 - N 16 1.98448 -0.92020 28(v),50(v),152(v),144(v) 146(v),69(v),153(g),145(g) 148(g) 17. BD ( 1) C 17 - N 18 1.99595 -1.21721 149(g),122(g),52(v) 18. BD ( 2) C 17 - N 18 1.98641 -0.50921 147(v),146(v) 19. BD ( 3) C 17 - N 18 1.96825 -0.50995 148(v),147(v),146(v),53(v) 20. CR ( 1) C 1 1.99945 -10.30159 38(v),42(v),46(v) 21. CR ( 1) C 5 1.99915 -10.34253 158(v),122(v),120(v),60(v) 64(v) 22. CR ( 1) C 8 1.99946 -10.30706 78(v),82(v),86(v) 23. CR ( 1) C 12 1.99945 -10.30163 100(v),108(v),104(v) 24. CR ( 1) N 16 1.99950 -14.50021 92(v),30(v),70(v) 25. CR ( 1) C 17 1.99940 -10.27371 51(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25136 122(v),149(v) 27. LP ( 1) N 18 1.96783 -0.68176 122(v),149(v),126(v) 28. RY*( 1) C 1 0.00309 0.66732 29. RY*( 2) C 1 0.00283 0.67213 30. RY*( 3) C 1 0.00149 0.89026 31. RY*( 4) C 1 0.00029 0.83109 32. RY*( 5) C 1 0.00002 2.20196 33. RY*( 6) C 1 0.00002 1.83124 34. RY*( 7) C 1 0.00002 2.11324 35. RY*( 8) C 1 0.00001 1.97487 36. RY*( 9) C 1 0.00002 2.07572 37. RY*( 10) C 1 0.00000 3.83422 38. RY*( 1) H 2 0.00062 0.50561 39. RY*( 2) H 2 0.00006 2.18121 40. RY*( 3) H 2 0.00005 2.16971 41. RY*( 4) H 2 0.00001 2.75523 42. RY*( 1) H 3 0.00048 0.46260 43. RY*( 2) H 3 0.00005 2.16560 44. RY*( 3) H 3 0.00005 2.14719 45. RY*( 4) H 3 0.00000 2.76646 46. RY*( 1) H 4 0.00050 0.46298 47. RY*( 2) H 4 0.00006 2.16408 48. RY*( 3) H 4 0.00005 2.14670 49. RY*( 4) H 4 0.00000 2.76595 50. RY*( 1) C 5 0.00384 0.88546 51. RY*( 2) C 5 0.00323 0.64901 52. RY*( 3) C 5 0.00182 1.19149 53. RY*( 4) C 5 0.00064 1.19153 54. RY*( 5) C 5 0.00038 1.93914 55. RY*( 6) C 5 0.00037 1.33280 56. RY*( 7) C 5 0.00004 1.99927 57. RY*( 8) C 5 0.00003 4.09463 58. RY*( 9) C 5 0.00001 1.97789 59. RY*( 10) C 5 0.00001 1.99169 60. RY*( 1) H 6 0.00094 0.47853 61. RY*( 2) H 6 0.00005 2.15844 62. RY*( 3) H 6 0.00005 2.19129 63. RY*( 4) H 6 0.00001 2.74342 64. RY*( 1) H 7 0.00094 0.47808 65. RY*( 2) H 7 0.00005 2.15880 66. RY*( 3) H 7 0.00005 2.19141 67. RY*( 4) H 7 0.00001 2.74342 68. RY*( 1) C 8 0.00310 0.67169 69. RY*( 2) C 8 0.00304 0.67753 70. RY*( 3) C 8 0.00137 0.93113 71. RY*( 4) C 8 0.00027 0.82963 72. RY*( 5) C 8 0.00002 2.12013 73. RY*( 6) C 8 0.00001 1.80892 74. RY*( 7) C 8 0.00001 2.19230 75. RY*( 8) C 8 0.00002 1.86323 76. RY*( 9) C 8 0.00001 2.13783 77. RY*( 10) C 8 0.00000 3.86297 78. RY*( 1) H 9 0.00046 0.45753 79. RY*( 2) H 9 0.00005 2.15425 80. RY*( 3) H 9 0.00006 2.15931 81. RY*( 4) H 9 0.00000 2.76454 82. RY*( 1) H 10 0.00051 0.46160 83. RY*( 2) H 10 0.00005 2.15116 84. RY*( 3) H 10 0.00005 2.15458 85. RY*( 4) H 10 0.00000 2.75744 86. RY*( 1) H 11 0.00051 0.46159 87. RY*( 2) H 11 0.00005 2.15111 88. RY*( 3) H 11 0.00005 2.15463 89. RY*( 4) H 11 0.00000 2.75744 90. RY*( 1) C 12 0.00309 0.66736 91. RY*( 2) C 12 0.00283 0.67212 92. RY*( 3) C 12 0.00149 0.89008 93. RY*( 4) C 12 0.00029 0.83146 94. RY*( 5) C 12 0.00002 2.20422 95. RY*( 6) C 12 0.00002 1.82945 96. RY*( 7) C 12 0.00002 2.11104 97. RY*( 8) C 12 0.00001 1.97683 98. RY*( 9) C 12 0.00002 2.07534 99. RY*( 10) C 12 0.00000 3.83383 100. RY*( 1) H 13 0.00061 0.50562 101. RY*( 2) H 13 0.00006 2.18075 102. RY*( 3) H 13 0.00005 2.16968 103. RY*( 4) H 13 0.00001 2.75530 104. RY*( 1) H 14 0.00050 0.46294 105. RY*( 2) H 14 0.00006 2.16406 106. RY*( 3) H 14 0.00005 2.14667 107. RY*( 4) H 14 0.00000 2.76589 108. RY*( 1) H 15 0.00048 0.46255 109. RY*( 2) H 15 0.00005 2.16565 110. RY*( 3) H 15 0.00005 2.14713 111. RY*( 4) H 15 0.00000 2.76641 112. RY*( 1) N 16 0.00075 1.51188 113. RY*( 2) N 16 0.00075 1.57136 114. RY*( 3) N 16 0.00068 1.72065 115. RY*( 4) N 16 0.00065 1.94766 116. RY*( 5) N 16 0.00061 1.72819 117. RY*( 6) N 16 0.00057 2.03414 118. RY*( 7) N 16 0.00040 1.26698 119. RY*( 8) N 16 0.00022 1.12467 120. RY*( 9) N 16 0.00020 0.77827 121. RY*( 10) N 16 0.00001 3.81913 122. RY*( 1) C 17 0.01851 0.52130 123. RY*( 2) C 17 0.00266 0.70707 124. RY*( 3) C 17 0.00211 0.69736 125. RY*( 4) C 17 0.00086 0.93550 126. RY*( 5) C 17 0.00009 3.80596 127. RY*( 6) C 17 0.00003 1.71923 128. RY*( 7) C 17 0.00002 2.41663 129. RY*( 8) C 17 0.00001 2.26242 130. RY*( 9) C 17 0.00001 1.86916 131. RY*( 10) C 17 0.00000 1.71708 132. RY*( 1) N 18 0.00222 1.54217 133. RY*( 2) N 18 0.00016 1.12209 134. RY*( 3) N 18 0.00002 0.97777 135. RY*( 4) N 18 0.00000 3.81627 136. RY*( 5) N 18 0.00001 0.64939 137. RY*( 6) N 18 0.00000 1.82171 138. RY*( 7) N 18 0.00000 1.69355 139. RY*( 8) N 18 0.00000 1.61303 140. RY*( 9) N 18 0.00000 1.68870 141. RY*( 10) N 18 0.00000 1.64846 142. BD*( 1) C 1 - H 2 0.00556 0.27697 143. BD*( 1) C 1 - H 3 0.00412 0.26945 144. BD*( 1) C 1 - H 4 0.00444 0.26689 145. BD*( 1) C 1 - N 16 0.01787 0.04448 146. BD*( 1) C 5 - H 6 0.01267 0.24913 147. BD*( 1) C 5 - H 7 0.01270 0.24914 148. BD*( 1) C 5 - N 16 0.04335 0.01910 149. BD*( 1) C 5 - C 17 0.02336 0.25335 150. BD*( 1) C 8 - H 9 0.00406 0.26671 151. BD*( 1) C 8 - H 10 0.00470 0.26289 152. BD*( 1) C 8 - H 11 0.00470 0.26290 153. BD*( 1) C 8 - N 16 0.01630 0.04347 154. BD*( 1) C 12 - H 13 0.00555 0.27687 155. BD*( 1) C 12 - H 14 0.00444 0.26685 156. BD*( 1) C 12 - H 15 0.00412 0.26944 157. BD*( 1) C 12 - N 16 0.01787 0.04447 158. BD*( 1) C 17 - N 18 0.00989 0.71768 159. BD*( 2) C 17 - N 18 0.02867 -0.07050 160. BD*( 3) C 17 - N 18 0.01522 -0.07043 ------------------------------- Total Lewis 53.68730 ( 99.4209%) Valence non-Lewis 0.23960 ( 0.4437%) Rydberg non-Lewis 0.07311 ( 0.1354%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-15-35-1\SP\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\03-M ar-2014\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\[N(CH 3)3(CH2CN)]+ MOs\\1,1\C,0,-0.58477702,-0.89412973,-1.23218101\H,0,0.36 423585,-1.42949804,-1.22506402\H,0,-1.41551858,-1.59889888,-1.20649541 \H,0,-0.65636404,-0.26280355,-2.1183921\C,0,0.4687642,1.00138729,-0.00 433117\H,0,0.35654867,1.62253662,-0.89732308\H,0,0.35314318,1.63371575 ,0.88032947\C,0,-1.97462752,0.73985447,-0.00635058\H,0,-2.79172096,0.0 1884751,-0.00364373\H,0,-2.02782965,1.36569691,0.8849802\H,0,-2.024941 9,1.35566869,-0.90480408\C,0,-0.58829306,-0.87958052,1.2426245\H,0,0.3 6067664,-1.41508692,1.24438869\H,0,-0.66222777,-0.23789831,2.12117359\ H,0,-1.41902021,-1.5845591,1.22295803\N,0,-0.66709461,-0.01849786,0.00 000994\C,0,1.77691418,0.3532655,0.00141567\N,0,2.80639948,-0.1804311,- 0.00074881\\Version=ES64L-G09RevD.01\State=1-A\HF=-306.3937691\RMSD=2. 046e-09\Dipole=-2.2329265,0.3976337,-0.0013185\Quadrupole=-3.3514081,2 .0275652,1.3238429,1.3771097,-0.0021634,-0.0043098\PG=C01 [X(C5H11N2)] \\@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 1 minutes 37.8 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 3 14:09:57 2014.