Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64000/Gau-9365.inp -scrdir=/home/scan-user-1/run/64000/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 9366. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729275.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=1/1,7; 99/5=1,9=1/99; ----------------- N(CH3)3(CH2CN) MO ----------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.83188 -2.45248 1.20014 H 1.92206 -2.46013 1.18047 H 0.46001 -1.42763 1.17902 H 0.47261 -2.9598 2.09511 C -1.20337 -3.18887 0.00899 H -1.55351 -2.15618 0.0045 H -1.57094 -3.71662 -0.87062 H -1.53394 -3.69292 0.91682 C 0.8174 -4.61783 0.00948 H 0.4432 -5.14043 -0.87042 H 1.90775 -4.60415 0.00607 H 0.45161 -5.09793 0.91682 C 0.81958 -2.47147 -1.25682 H 0.46194 -1.43889 -1.21485 H 1.91236 -2.46652 -1.21659 N 0.31042 -3.1915 -0.01096 C 0.35918 -3.11911 -2.48152 N -0.01782 -3.64956 -3.44131 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831878 -2.452480 1.200138 2 1 0 1.922064 -2.460127 1.180468 3 1 0 0.460015 -1.427632 1.179016 4 1 0 0.472615 -2.959804 2.095107 5 6 0 -1.203371 -3.188867 0.008987 6 1 0 -1.553509 -2.156181 0.004497 7 1 0 -1.570939 -3.716617 -0.870621 8 1 0 -1.533942 -3.692916 0.916819 9 6 0 0.817396 -4.617829 0.009483 10 1 0 0.443201 -5.140430 -0.870424 11 1 0 1.907747 -4.604154 0.006069 12 1 0 0.451615 -5.097932 0.916819 13 6 0 0.819583 -2.471471 -1.256816 14 1 0 0.461945 -1.438893 -1.214851 15 1 0 1.912359 -2.466524 -1.216590 16 7 0 0.310421 -3.191500 -0.010963 17 6 0 0.359175 -3.119115 -2.481523 18 7 0 -0.017822 -3.649565 -3.441314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090391 0.000000 3 H 1.090432 1.789871 0.000000 4 H 1.089687 1.785258 1.785199 0.000000 5 C 2.470495 3.416398 2.690310 2.685758 0.000000 6 H 2.684664 3.681698 2.442244 3.020205 1.090438 7 H 3.414618 4.241085 3.683102 3.680274 1.089650 8 H 2.686272 3.678758 3.029212 2.439690 1.089726 9 C 2.471155 2.692058 3.416561 2.686587 2.474962 10 H 3.415169 3.684728 4.240915 3.681083 2.700586 11 H 2.685702 2.444641 3.682666 3.021187 3.417909 12 H 2.687618 3.031460 3.679664 2.441392 2.684710 13 C 2.457058 2.675060 2.674353 3.405032 2.491838 14 H 2.645067 2.985368 2.393894 3.642679 2.708037 15 H 2.647303 2.397087 2.987897 3.644658 3.425141 16 N 1.511567 2.133497 2.132993 2.124976 1.513926 17 C 3.771270 4.035723 4.033711 4.580807 2.940928 18 N 4.868067 5.151581 5.149054 5.600737 3.677274 6 7 8 9 10 6 H 0.000000 7 H 1.789160 0.000000 8 H 1.787252 1.787980 0.000000 9 C 3.417737 2.700169 2.684682 0.000000 10 H 3.695683 2.466577 3.032924 1.089666 0.000000 11 H 4.239442 3.695614 3.674921 1.090442 1.789058 12 H 3.675153 3.032111 2.432387 1.089750 1.787769 13 C 2.705897 2.722890 3.428658 2.492062 2.722922 14 H 2.462390 3.072318 3.688930 3.425051 3.717575 15 H 3.687764 3.716960 4.234674 2.707455 3.070510 16 N 2.132219 2.134075 2.124588 1.513888 2.134158 17 C 3.281142 2.584058 3.932159 2.942995 2.586197 18 N 4.057356 3.004186 4.614523 3.680098 3.007440 11 12 13 14 15 11 H 0.000000 12 H 1.787067 0.000000 13 C 2.706901 3.429051 0.000000 14 H 3.687800 4.234702 1.093565 0.000000 15 H 2.462596 3.689109 1.093527 1.777563 0.000000 16 N 2.132447 2.124900 1.526380 2.131651 2.131978 17 C 3.285046 3.933573 1.459906 2.106695 2.106729 18 N 4.062450 4.616434 2.619386 3.174017 3.174048 16 17 18 16 N 0.000000 17 C 2.472101 0.000000 18 N 3.476330 1.159613 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 1.974735 0.739394 -0.002438 2 1 0 2.028169 1.355579 -0.900443 3 1 0 2.025101 1.364796 0.889402 4 1 0 2.791628 0.018230 0.002761 5 6 0 0.584712 -0.879883 1.242200 6 1 0 0.653804 -0.237669 2.120746 7 1 0 -0.363498 -1.416753 1.239863 8 1 0 1.416628 -1.583550 1.225775 9 6 0 0.587273 -0.893995 -1.232720 10 1 0 -0.361198 -1.430407 -1.226675 11 1 0 0.658872 -0.262238 -2.118622 12 1 0 1.418572 -1.598135 -1.206567 13 6 0 -0.468281 1.001665 -0.006895 14 1 0 -0.353564 1.634142 0.877807 15 1 0 -0.353994 1.622637 -0.899719 16 7 0 0.666974 -0.018623 -0.000151 17 6 0 -1.776827 0.354355 -0.002326 18 7 0 -2.805572 -0.180784 0.001401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4764873 1.7564453 1.7396966 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9072088215 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85286740. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393770028 A.U. after 14 cycles Convg = 0.2997D-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 -14.51516 -10.47140 -10.42987 -10.42457 Alpha occ. eigenvalues -- -10.42456 -10.40308 -1.21470 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94006 -0.93740 -0.83532 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66918 -0.65223 -0.61723 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59178 -0.59115 -0.52555 Alpha occ. eigenvalues -- -0.50892 -0.50048 Alpha virt. eigenvalues -- -0.18184 -0.14118 -0.12382 -0.08298 -0.07810 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04147 -0.03694 -0.03557 Alpha virt. eigenvalues -- -0.02098 -0.02024 -0.01672 0.00410 0.01291 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17190 0.27894 Alpha virt. eigenvalues -- 0.27957 0.28842 0.29389 0.34990 0.36063 Alpha virt. eigenvalues -- 0.39365 0.41886 0.44263 0.47141 0.49043 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54754 0.57853 0.58819 Alpha virt. eigenvalues -- 0.60939 0.61913 0.63648 0.64203 0.66894 Alpha virt. eigenvalues -- 0.68197 0.68242 0.69547 0.71478 0.72654 Alpha virt. eigenvalues -- 0.73283 0.74515 0.77623 0.77824 0.80150 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99769 1.02747 1.09791 Alpha virt. eigenvalues -- 1.24655 1.25276 1.26105 1.26322 1.29065 Alpha virt. eigenvalues -- 1.30690 1.34488 1.37103 1.45173 1.52361 Alpha virt. eigenvalues -- 1.55027 1.60009 1.60939 1.61386 1.63374 Alpha virt. eigenvalues -- 1.65759 1.66706 1.68704 1.68961 1.76400 Alpha virt. eigenvalues -- 1.77189 1.81552 1.82010 1.82643 1.83822 Alpha virt. eigenvalues -- 1.86022 1.86798 1.89066 1.89084 1.90511 Alpha virt. eigenvalues -- 1.90873 1.92022 1.94659 1.97166 2.07532 Alpha virt. eigenvalues -- 2.10275 2.11233 2.16827 2.20422 2.21353 Alpha virt. eigenvalues -- 2.31456 2.38779 2.40798 2.43291 2.43644 Alpha virt. eigenvalues -- 2.45525 2.46546 2.47906 2.49419 2.53353 Alpha virt. eigenvalues -- 2.61614 2.65556 2.67036 2.67449 2.71157 Alpha virt. eigenvalues -- 2.71240 2.73174 2.76834 2.80021 2.94405 Alpha virt. eigenvalues -- 2.99814 3.03125 3.03360 3.15006 3.19415 Alpha virt. eigenvalues -- 3.20222 3.21976 3.22344 3.23271 3.29889 Alpha virt. eigenvalues -- 3.31090 3.90476 3.97325 4.09729 4.30691 Alpha virt. eigenvalues -- 4.32287 4.33550 4.54454 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66834 -14.51516 -10.47140 -10.42987 -10.42457 1 1 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00051 2 2S -0.00004 -0.00001 -0.00014 0.04999 -0.00023 3 2PX -0.00024 0.00000 0.00007 -0.00083 0.00001 4 2PY -0.00014 0.00000 -0.00002 -0.00041 0.00005 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00014 6 3S -0.00008 -0.00002 0.00035 -0.01613 0.00098 7 3PX -0.00001 0.00000 -0.00008 0.00153 -0.00016 8 3PY 0.00004 0.00001 0.00051 0.00048 -0.00054 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00143 10 4XX 0.00022 0.00000 0.00001 -0.00892 -0.00008 11 4YY 0.00007 0.00000 -0.00002 -0.00881 -0.00005 12 4ZZ 0.00001 0.00000 -0.00006 -0.00877 -0.00007 13 4XY 0.00013 0.00000 -0.00008 -0.00009 0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00008 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 16 2 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00016 17 2S -0.00004 0.00000 -0.00039 0.00249 -0.00060 18 3PX 0.00004 0.00000 0.00003 -0.00007 0.00000 19 3PY 0.00003 0.00000 -0.00002 0.00008 0.00006 20 3PZ -0.00001 0.00000 -0.00002 -0.00016 0.00005 21 3 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00009 22 2S -0.00004 0.00000 -0.00039 0.00250 0.00068 23 3PX 0.00004 0.00000 0.00003 -0.00007 0.00001 24 3PY 0.00003 0.00000 -0.00002 0.00008 -0.00003 25 3PZ 0.00001 0.00000 0.00002 0.00016 0.00000 26 4 H 1S -0.00002 0.00000 0.00003 -0.00006 -0.00009 27 2S -0.00003 0.00001 0.00016 0.00227 -0.00026 28 3PX 0.00006 0.00000 -0.00001 0.00008 0.00001 29 3PY 0.00002 0.00000 -0.00003 -0.00017 0.00002 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 31 5 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.31996 32 2S -0.00003 -0.00002 -0.00046 -0.00045 -0.01644 33 2PX 0.00002 0.00000 0.00008 -0.00012 -0.00002 34 2PY 0.00015 0.00000 -0.00014 -0.00009 -0.00011 35 2PZ -0.00021 0.00000 0.00000 0.00001 0.00035 36 3S -0.00024 0.00011 0.00170 0.00150 0.00649 37 3PX -0.00001 -0.00004 -0.00091 0.00125 -0.00005 38 3PY -0.00003 0.00003 0.00119 0.00095 -0.00048 39 3PZ 0.00008 -0.00002 -0.00021 -0.00015 -0.00148 40 4XX 0.00001 -0.00001 -0.00014 -0.00009 0.00271 41 4YY 0.00010 -0.00001 -0.00008 -0.00006 0.00271 42 4ZZ 0.00019 -0.00001 -0.00011 -0.00011 0.00289 43 4XY 0.00001 0.00000 -0.00009 0.00008 0.00000 44 4XZ -0.00001 0.00000 0.00004 -0.00006 0.00000 45 4YZ -0.00014 0.00000 -0.00006 -0.00005 0.00000 46 6 H 1S -0.00002 -0.00001 -0.00020 -0.00016 0.00007 47 2S -0.00005 -0.00001 -0.00043 -0.00049 -0.00024 48 3PX 0.00000 0.00000 0.00006 -0.00008 -0.00001 49 3PY -0.00002 0.00000 -0.00005 -0.00004 -0.00006 50 3PZ 0.00005 0.00000 0.00002 0.00002 -0.00004 51 7 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00011 52 2S -0.00001 -0.00004 -0.00035 0.00077 -0.00129 53 3PX -0.00002 -0.00001 0.00007 0.00003 0.00003 54 3PY -0.00003 0.00000 -0.00009 0.00001 0.00005 55 3PZ 0.00004 0.00000 0.00001 0.00001 0.00009 56 8 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00012 57 2S -0.00003 0.00001 0.00063 -0.00039 -0.00124 58 3PX 0.00001 0.00000 -0.00003 -0.00007 -0.00002 59 3PY -0.00004 0.00000 0.00001 -0.00006 0.00006 60 3PZ 0.00004 0.00000 0.00000 0.00000 0.00009 61 9 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.94008 62 2S -0.00002 -0.00002 -0.00046 -0.00045 0.04734 63 2PX 0.00002 0.00000 0.00008 -0.00012 0.00007 64 2PY 0.00015 0.00000 -0.00014 -0.00009 0.00051 65 2PZ 0.00021 0.00000 0.00000 -0.00001 0.00074 66 3S -0.00024 0.00011 0.00171 0.00149 -0.01533 67 3PX -0.00001 -0.00004 -0.00091 0.00125 -0.00004 68 3PY -0.00003 0.00003 0.00119 0.00095 -0.00045 69 3PZ -0.00008 0.00002 0.00019 0.00014 -0.00135 70 4XX 0.00001 -0.00001 -0.00014 -0.00009 -0.00831 71 4YY 0.00010 -0.00001 -0.00007 -0.00006 -0.00835 72 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 -0.00845 73 4XY 0.00001 0.00000 -0.00009 0.00008 -0.00001 74 4XZ 0.00001 0.00000 -0.00004 0.00006 -0.00001 75 4YZ 0.00015 0.00000 0.00006 0.00005 -0.00007 76 10 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00002 77 2S -0.00001 -0.00004 -0.00036 0.00076 0.00253 78 3PX -0.00002 -0.00001 0.00007 0.00003 -0.00013 79 3PY -0.00003 0.00000 -0.00009 0.00001 -0.00005 80 3PZ -0.00004 0.00000 -0.00001 -0.00001 0.00008 81 11 H 1S -0.00002 -0.00001 -0.00020 -0.00016 -0.00008 82 2S -0.00005 -0.00001 -0.00043 -0.00049 0.00215 83 3PX 0.00000 0.00000 0.00006 -0.00008 0.00002 84 3PY -0.00002 0.00000 -0.00006 -0.00004 0.00015 85 3PZ -0.00005 0.00000 -0.00002 -0.00002 -0.00010 86 12 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00001 87 2S -0.00003 0.00001 0.00064 -0.00039 0.00249 88 3PX 0.00001 0.00000 -0.00003 -0.00007 0.00013 89 3PY -0.00004 0.00000 0.00001 -0.00006 -0.00009 90 3PZ -0.00004 0.00000 0.00000 0.00000 0.00008 91 13 C 1S -0.00002 0.00004 0.99318 0.00003 0.00001 92 2S -0.00010 -0.00007 0.05044 -0.00012 -0.00026 93 2PX 0.00019 -0.00022 0.00009 -0.00013 0.00001 94 2PY -0.00016 -0.00012 -0.00079 -0.00004 0.00005 95 2PZ 0.00000 0.00000 0.00001 0.00000 0.00018 96 3S 0.00040 -0.00145 -0.02388 -0.00166 0.00113 97 3PX -0.00013 0.00027 0.00240 0.00319 -0.00009 98 3PY -0.00017 0.00017 0.00321 0.00120 -0.00058 99 3PZ 0.00000 0.00000 -0.00002 -0.00001 -0.00172 100 4XX 0.00016 0.00045 -0.00874 0.00002 -0.00008 101 4YY 0.00012 0.00016 -0.00864 -0.00008 -0.00005 102 4ZZ -0.00001 0.00006 -0.00849 -0.00006 -0.00007 103 4XY -0.00015 0.00022 0.00008 -0.00006 -0.00003 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00006 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00008 106 14 H 1S -0.00003 0.00004 0.00017 -0.00008 0.00014 107 2S -0.00003 0.00008 0.00256 -0.00040 0.00078 108 3PX -0.00003 0.00000 -0.00001 -0.00012 -0.00001 109 3PY 0.00005 0.00000 -0.00001 -0.00003 -0.00004 110 3PZ 0.00001 0.00000 0.00019 0.00003 -0.00001 111 15 H 1S -0.00003 0.00004 0.00017 -0.00008 -0.00020 112 2S -0.00003 0.00008 0.00255 -0.00040 -0.00073 113 3PX -0.00003 0.00000 -0.00001 -0.00012 0.00002 114 3PY 0.00005 0.00000 -0.00001 -0.00003 0.00008 115 3PZ -0.00001 0.00000 -0.00019 -0.00003 0.00004 116 16 N 1S 0.99273 0.00000 -0.00008 -0.00003 -0.00002 117 2S 0.03465 0.00002 0.00001 0.00025 0.00016 118 2PX -0.00003 -0.00002 -0.00007 0.00001 0.00000 119 2PY 0.00007 0.00001 -0.00002 0.00003 -0.00001 120 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 121 3S 0.00345 0.00001 0.00236 0.00069 0.00037 122 3PX 0.00004 0.00001 -0.00077 0.00050 -0.00002 123 3PY -0.00018 0.00008 0.00124 0.00027 -0.00021 124 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00043 125 4XX -0.00834 0.00001 -0.00019 -0.00030 0.00002 126 4YY -0.00834 0.00001 -0.00025 -0.00010 -0.00008 127 4ZZ -0.00833 0.00002 -0.00009 0.00003 -0.00017 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 -0.00032 131 17 C 1S 0.00001 0.00004 0.00223 -0.00010 -0.00007 132 2S 0.00008 0.00017 -0.00025 -0.00022 -0.00002 133 2PX 0.00000 0.00068 -0.00014 0.00001 -0.00007 134 2PY 0.00001 0.00036 -0.00016 -0.00007 0.00001 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00005 136 3S -0.00029 -0.00193 0.00610 0.00155 -0.00018 137 3PX -0.00041 0.00211 0.00682 0.00309 -0.00023 138 3PY -0.00007 0.00107 0.00312 0.00192 -0.00019 139 3PZ 0.00000 -0.00001 -0.00002 -0.00001 0.00023 140 4XX -0.00007 -0.00138 -0.00061 0.00000 -0.00004 141 4YY 0.00000 -0.00034 -0.00034 -0.00006 -0.00001 142 4ZZ 0.00001 0.00005 -0.00016 -0.00007 -0.00004 143 4XY 0.00001 -0.00085 -0.00029 0.00004 0.00001 144 4XZ 0.00000 0.00001 0.00000 0.00000 0.00005 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 146 18 N 1S 0.00000 0.99280 -0.00004 -0.00005 0.00001 147 2S 0.00001 0.03453 -0.00008 -0.00018 0.00003 148 2PX 0.00000 0.00213 0.00017 0.00000 0.00001 149 2PY 0.00001 0.00109 0.00009 0.00000 -0.00001 150 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 151 3S -0.00020 0.00644 0.00411 0.00269 -0.00029 152 3PX 0.00000 0.00097 0.00071 0.00066 -0.00011 153 3PY -0.00006 0.00052 0.00048 0.00025 0.00004 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00002 -0.00724 -0.00005 -0.00008 0.00001 156 4YY 0.00000 -0.00804 -0.00008 -0.00010 0.00004 157 4ZZ 0.00000 -0.00834 -0.00012 -0.00008 0.00003 158 4XY 0.00001 0.00067 0.00006 -0.00002 0.00001 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 -- -10.42456 -10.40308 -1.21470 -1.07876 -0.97239 1 1 C 1S 0.00103 0.00000 -0.05781 0.01500 0.05114 2 2S -0.00046 -0.00027 0.10884 -0.02616 -0.10063 3 2PX 0.00002 -0.00003 -0.06323 0.01014 0.00403 4 2PY 0.00010 -0.00008 -0.03575 0.00946 0.03741 5 2PZ -0.00007 0.00000 0.00012 -0.00004 -0.00020 6 3S 0.00200 0.00164 0.03302 -0.02542 -0.07537 7 3PX -0.00033 -0.00102 0.00391 0.00813 -0.00190 8 3PY -0.00107 0.00021 0.00207 -0.00153 0.00340 9 3PZ 0.00071 0.00000 0.00000 0.00002 -0.00003 10 4XX -0.00016 0.00002 0.00757 -0.00079 0.00265 11 4YY -0.00011 -0.00009 -0.00204 0.00076 -0.00042 12 4ZZ -0.00013 -0.00008 -0.00686 0.00181 0.00364 13 4XY 0.00008 0.00003 0.00945 -0.00183 -0.00389 14 4XZ -0.00004 0.00000 -0.00003 0.00001 0.00002 15 4YZ -0.00005 0.00000 -0.00002 0.00000 0.00002 16 2 H 1S 0.00000 -0.00012 0.02301 -0.00575 -0.02431 17 2S 0.00039 -0.00017 0.00350 -0.00018 -0.00282 18 3PX 0.00001 0.00003 -0.00091 -0.00001 -0.00009 19 3PY 0.00001 -0.00002 -0.00219 0.00065 0.00220 20 3PZ 0.00003 0.00000 0.00260 -0.00065 -0.00214 21 3 H 1S -0.00013 -0.00012 0.02302 -0.00575 -0.02431 22 2S -0.00024 -0.00017 0.00351 -0.00017 -0.00281 23 3PX 0.00001 0.00003 -0.00090 -0.00002 -0.00010 24 3PY 0.00006 -0.00001 -0.00221 0.00066 0.00223 25 3PZ -0.00006 0.00000 -0.00258 0.00064 0.00212 26 4 H 1S -0.00018 -0.00001 0.02278 -0.00786 -0.04152 27 2S -0.00053 0.00027 0.00344 -0.00435 -0.01074 28 3PX 0.00003 0.00000 -0.00309 0.00075 0.00299 29 3PY 0.00005 0.00003 0.00166 -0.00063 -0.00201 30 3PZ -0.00005 0.00000 -0.00001 0.00000 0.00002 31 5 C 1S 0.94002 0.00007 -0.05638 0.00877 0.04331 32 2S 0.04709 -0.00005 0.10613 -0.01547 -0.08447 33 2PX 0.00008 0.00012 0.00349 -0.00695 -0.02724 34 2PY 0.00055 -0.00004 0.04117 -0.00461 0.00270 35 2PZ -0.00067 0.00003 -0.05838 0.00853 0.02460 36 3S -0.01436 0.00005 0.03183 -0.01356 -0.06449 37 3PX -0.00010 -0.00043 0.00035 0.00374 -0.00347 38 3PY -0.00092 0.00034 -0.00347 0.00056 -0.00190 39 3PZ 0.00058 0.00006 0.00371 -0.00079 0.00311 40 4XX -0.00840 -0.00005 -0.00649 0.00128 0.00289 41 4YY -0.00844 -0.00006 -0.00045 0.00055 0.00333 42 4ZZ -0.00844 -0.00006 0.00602 -0.00049 -0.00117 43 4XY -0.00001 0.00005 0.00060 -0.00067 -0.00153 44 4XZ 0.00001 -0.00001 -0.00100 0.00075 0.00280 45 4YZ 0.00009 -0.00002 -0.01020 0.00122 0.00155 46 6 H 1S -0.00004 -0.00001 0.02247 -0.00346 -0.01959 47 2S 0.00253 -0.00025 0.00375 0.00090 -0.00211 48 3PX 0.00001 0.00005 -0.00020 -0.00031 -0.00052 49 3PY 0.00014 -0.00003 -0.00129 0.00025 0.00158 50 3PZ 0.00009 0.00002 -0.00319 0.00046 0.00201 51 7 H 1S -0.00010 -0.00010 0.02243 -0.00041 -0.01850 52 2S 0.00220 0.00017 0.00235 0.00739 -0.00489 53 3PX -0.00014 -0.00001 0.00264 -0.00058 -0.00254 54 3PY -0.00003 0.00004 0.00199 0.00020 -0.00081 55 3PZ -0.00003 -0.00003 -0.00066 -0.00007 0.00032 56 8 H 1S -0.00011 0.00008 0.02218 -0.00571 -0.03673 57 2S 0.00220 0.00029 0.00282 -0.00233 -0.01105 58 3PX 0.00015 -0.00003 -0.00226 0.00043 0.00226 59 3PY -0.00007 0.00003 0.00245 -0.00060 -0.00216 60 3PZ -0.00003 0.00000 -0.00065 0.00010 0.00029 61 9 C 1S 0.31981 0.00007 -0.05636 0.00878 0.04332 62 2S 0.01569 -0.00005 0.10611 -0.01551 -0.08450 63 2PX 0.00003 0.00012 0.00336 -0.00691 -0.02717 64 2PY 0.00025 -0.00004 0.04182 -0.00472 0.00241 65 2PZ 0.00013 -0.00003 0.05791 -0.00849 -0.02468 66 3S -0.00361 0.00003 0.03183 -0.01354 -0.06452 67 3PX -0.00010 -0.00043 0.00035 0.00373 -0.00343 68 3PY -0.00093 0.00034 -0.00351 0.00057 -0.00193 69 3PZ 0.00083 -0.00007 -0.00367 0.00080 -0.00309 70 4XX -0.00297 -0.00005 -0.00650 0.00128 0.00290 71 4YY -0.00300 -0.00006 -0.00025 0.00053 0.00330 72 4ZZ -0.00285 -0.00006 0.00582 -0.00046 -0.00114 73 4XY -0.00001 0.00005 0.00059 -0.00067 -0.00156 74 4XZ 0.00000 0.00001 0.00096 -0.00074 -0.00277 75 4YZ -0.00005 0.00002 0.01028 -0.00124 -0.00161 76 10 H 1S -0.00015 -0.00009 0.02242 -0.00044 -0.01850 77 2S 0.00032 0.00017 0.00235 0.00735 -0.00486 78 3PX -0.00006 -0.00001 0.00264 -0.00057 -0.00254 79 3PY 0.00002 0.00004 0.00200 0.00020 -0.00081 80 3PZ -0.00005 0.00003 0.00065 0.00007 -0.00032 81 11 H 1S 0.00003 0.00000 0.02246 -0.00347 -0.01961 82 2S 0.00135 -0.00024 0.00374 0.00090 -0.00211 83 3PX 0.00000 0.00005 -0.00020 -0.00030 -0.00051 84 3PY 0.00003 -0.00003 -0.00126 0.00025 0.00156 85 3PZ -0.00002 -0.00002 0.00321 -0.00046 -0.00203 86 12 H 1S -0.00016 0.00008 0.02217 -0.00571 -0.03672 87 2S 0.00036 0.00029 0.00281 -0.00233 -0.01106 88 3PX 0.00007 -0.00003 -0.00226 0.00043 0.00225 89 3PY 0.00001 0.00003 0.00246 -0.00060 -0.00217 90 3PZ -0.00005 0.00000 0.00062 -0.00009 -0.00026 91 13 C 1S 0.00003 -0.00263 -0.06596 -0.03524 -0.16942 92 2S -0.00053 -0.00059 0.12702 0.07261 0.33710 93 2PX 0.00001 0.00051 0.04930 -0.04205 -0.03295 94 2PY 0.00011 0.00018 -0.05330 -0.01244 -0.01957 95 2PZ -0.00009 0.00000 0.00037 0.00009 0.00015 96 3S 0.00228 0.01176 0.03944 -0.05286 0.32438 97 3PX -0.00018 -0.00517 -0.00151 0.04275 -0.01728 98 3PY -0.00114 -0.00249 0.00461 0.01764 -0.01122 99 3PZ 0.00085 0.00002 -0.00003 -0.00013 0.00009 100 4XX -0.00016 -0.00076 0.00389 0.00298 -0.00511 101 4YY -0.00010 -0.00041 0.00194 -0.00101 -0.00794 102 4ZZ -0.00015 -0.00025 -0.00729 -0.00260 -0.00990 103 4XY -0.00006 -0.00030 -0.00995 0.00500 0.00129 104 4XZ 0.00003 0.00000 0.00007 -0.00003 -0.00001 105 4YZ -0.00004 0.00000 -0.00007 -0.00001 -0.00002 106 14 H 1S -0.00015 -0.00026 0.02710 0.01855 0.10424 107 2S -0.00032 0.00019 0.00299 -0.00054 0.01887 108 3PX 0.00001 0.00000 0.00022 -0.00060 -0.00185 109 3PY 0.00007 -0.00005 -0.00269 -0.00098 -0.00628 110 3PZ -0.00006 -0.00006 -0.00286 -0.00148 -0.00856 111 15 H 1S 0.00002 -0.00027 0.02709 0.01855 0.10424 112 2S 0.00042 0.00019 0.00298 -0.00054 0.01888 113 3PX 0.00000 0.00000 0.00022 -0.00060 -0.00185 114 3PY 0.00001 -0.00005 -0.00266 -0.00096 -0.00617 115 3PZ 0.00004 0.00006 0.00289 0.00149 0.00865 116 16 N 1S -0.00004 0.00000 -0.18286 0.02050 0.01992 117 2S 0.00032 0.00000 0.37538 -0.04310 -0.04422 118 2PX -0.00001 0.00014 -0.00348 -0.02901 -0.15195 119 2PY -0.00002 0.00006 0.00564 0.01061 0.11834 120 2PZ 0.00002 0.00000 0.00001 -0.00007 -0.00081 121 3S 0.00075 -0.00115 0.43050 -0.05067 -0.06150 122 3PX -0.00004 -0.00049 -0.00316 -0.00937 -0.07500 123 3PY -0.00042 -0.00068 0.00460 0.00727 0.05471 124 3PZ 0.00022 0.00000 0.00003 -0.00003 -0.00037 125 4XX 0.00003 0.00003 -0.00456 0.00205 0.00547 126 4YY -0.00015 0.00002 -0.00475 0.00103 0.00256 127 4ZZ -0.00035 -0.00008 -0.00546 0.00006 -0.00523 128 4XY -0.00002 -0.00003 -0.00064 -0.00200 -0.01115 129 4XZ 0.00002 0.00000 0.00001 0.00001 0.00007 130 4YZ 0.00016 0.00000 0.00000 -0.00001 -0.00006 131 17 C 1S -0.00013 0.99262 -0.02058 -0.15988 -0.02752 132 2S -0.00005 0.05019 0.03890 0.29496 0.06094 133 2PX -0.00014 0.00051 0.02089 -0.16012 0.18658 134 2PY 0.00002 0.00009 0.00226 -0.08561 0.09454 135 2PZ -0.00002 0.00000 -0.00002 0.00060 -0.00066 136 3S -0.00035 -0.00685 0.01471 0.09914 0.03918 137 3PX -0.00045 -0.01289 0.01326 0.15726 -0.02280 138 3PY -0.00038 -0.00605 0.00249 0.07628 -0.01071 139 3PZ -0.00011 0.00004 -0.00001 -0.00053 0.00008 140 4XX -0.00009 -0.00862 0.00496 0.00632 0.00812 141 4YY -0.00002 -0.00980 -0.00131 -0.01262 0.00082 142 4ZZ -0.00009 -0.01018 -0.00225 -0.02066 -0.00110 143 4XY 0.00002 0.00091 0.00293 0.01606 0.00537 144 4XZ -0.00002 -0.00001 -0.00002 -0.00011 -0.00004 145 4YZ -0.00004 0.00000 -0.00001 -0.00007 -0.00002 146 18 N 1S 0.00002 -0.00044 -0.00693 -0.17618 0.06184 147 2S 0.00006 0.00052 0.01251 0.34805 -0.12682 148 2PX 0.00003 -0.00027 0.00756 0.17667 -0.05303 149 2PY -0.00002 -0.00012 0.00265 0.08977 -0.02715 150 2PZ 0.00000 0.00000 -0.00002 -0.00062 0.00019 151 3S -0.00059 -0.01227 0.02066 0.45340 -0.14764 152 3PX -0.00023 -0.00369 0.00482 0.08812 -0.01944 153 3PY 0.00008 -0.00218 0.00287 0.04536 -0.00967 154 3PZ 0.00000 0.00002 -0.00002 -0.00032 0.00007 155 4XX 0.00003 0.00033 -0.00025 0.00370 -0.00079 156 4YY 0.00008 0.00029 -0.00074 -0.01273 0.00443 157 4ZZ 0.00007 0.00034 -0.00079 -0.01909 0.00648 158 4XY 0.00002 -0.00006 0.00006 0.01319 -0.00423 159 4XZ -0.00001 0.00000 0.00000 -0.00009 0.00003 160 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00002 11 12 13 14 15 O O O O O Eigenvalues -- -0.94006 -0.93740 -0.83532 -0.74401 -0.72367 1 1 C 1S -0.15536 0.00175 0.08278 0.01456 0.05020 2 2S 0.30536 -0.00344 -0.16470 -0.02936 -0.09940 3 2PX -0.03237 0.00030 -0.10815 -0.07640 -0.13972 4 2PY 0.00198 0.00020 -0.03177 0.10871 -0.16091 5 2PZ 0.00047 0.04512 -0.00002 -0.00057 0.00064 6 3S 0.26045 -0.00294 -0.19184 -0.04661 -0.17074 7 3PX -0.00525 0.00005 -0.01315 -0.02806 -0.02803 8 3PY 0.00105 0.00001 -0.00027 0.04362 -0.04271 9 3PZ 0.00008 0.00627 -0.00004 -0.00023 0.00020 10 4XX -0.00331 0.00004 0.01410 0.00406 0.01078 11 4YY -0.00888 0.00008 0.00139 -0.00639 0.00500 12 4ZZ -0.00866 0.00011 -0.00083 0.00447 -0.00704 13 4XY 0.00173 -0.00004 0.00827 -0.00166 0.01136 14 4XZ -0.00005 -0.00437 -0.00002 0.00000 -0.00002 15 4YZ -0.00002 -0.00199 0.00000 0.00007 -0.00006 16 2 H 1S 0.10334 -0.01648 -0.07648 0.02053 -0.09492 17 2S 0.02377 -0.00815 -0.02804 0.01705 -0.04557 18 3PX -0.00089 0.00019 -0.00091 -0.00195 -0.00159 19 3PY -0.00547 0.00090 0.00323 0.00095 0.00154 20 3PZ 0.00843 -0.00017 -0.00496 0.00044 -0.00552 21 3 H 1S 0.10369 0.01415 -0.07649 0.02066 -0.09488 22 2S 0.02395 0.00762 -0.02804 0.01716 -0.04559 23 3PX -0.00087 -0.00017 -0.00093 -0.00195 -0.00161 24 3PY -0.00558 -0.00078 0.00328 0.00094 0.00160 25 3PZ -0.00837 0.00003 0.00492 -0.00046 0.00550 26 4 H 1S 0.09289 -0.00104 -0.09317 -0.07605 -0.04191 27 2S 0.01918 -0.00022 -0.03646 -0.03675 -0.01127 28 3PX -0.00724 0.00008 0.00437 0.00324 0.00030 29 3PY 0.00646 -0.00007 -0.00484 -0.00137 -0.00523 30 3PZ -0.00003 0.00107 0.00003 0.00001 0.00003 31 5 C 1S 0.07948 -0.13761 0.07680 -0.04018 -0.00256 32 2S -0.15567 0.26957 -0.15277 0.08056 0.00604 33 2PX 0.02368 0.00380 -0.01272 -0.03665 0.15299 34 2PY 0.01197 0.03643 0.06664 -0.00645 -0.00923 35 2PZ 0.03169 -0.00760 -0.07250 0.15140 0.00303 36 3S -0.13275 0.23073 -0.17517 0.12149 0.00544 37 3PX 0.00404 -0.00041 -0.00279 -0.01024 0.05740 38 3PY 0.00116 0.00624 0.00890 0.00807 -0.00331 39 3PZ 0.00419 -0.00196 -0.00727 0.03441 0.00001 40 4XX 0.00465 -0.00813 -0.00166 -0.00026 -0.00108 41 4YY 0.00616 -0.00390 0.00551 0.00293 0.00071 42 4ZZ -0.00020 -0.00652 0.00952 -0.00970 0.00044 43 4XY 0.00149 0.00037 0.00024 -0.00018 -0.00123 44 4XZ -0.00202 -0.00031 0.00055 0.00346 -0.00808 45 4YZ 0.00114 -0.00370 -0.00953 0.00892 0.00072 46 6 H 1S -0.03858 0.09789 -0.07024 0.09559 0.00586 47 2S -0.00485 0.02480 -0.02534 0.05105 0.00359 48 3PX 0.00082 -0.00053 0.00004 -0.00097 0.00210 49 3PY 0.00285 -0.00504 0.00395 -0.00313 -0.00031 50 3PZ 0.00366 -0.00765 0.00381 -0.00347 -0.00026 51 7 H 1S -0.06319 0.08228 -0.07060 0.05005 -0.06745 52 2S -0.01567 0.01531 -0.02309 0.02276 -0.03839 53 3PX -0.00486 0.00732 -0.00505 0.00323 -0.00065 54 3PY -0.00264 0.00461 -0.00200 0.00172 -0.00256 55 3PZ 0.00053 0.00029 -0.00064 0.00227 0.00111 56 8 H 1S -0.04858 0.08291 -0.08483 0.02159 0.06667 57 2S -0.01061 0.01780 -0.03337 0.00372 0.03900 58 3PX 0.00431 -0.00629 0.00461 -0.00234 -0.00064 59 3PY -0.00269 0.00595 -0.00358 0.00097 0.00276 60 3PZ 0.00043 0.00040 -0.00058 0.00258 -0.00069 61 9 C 1S 0.08256 0.13575 0.07687 -0.04019 -0.00247 62 2S -0.16172 -0.26593 -0.15292 0.08057 0.00585 63 2PX 0.02363 -0.00431 -0.01285 -0.03637 0.15286 64 2PY 0.01076 -0.03677 0.06755 -0.00838 -0.00898 65 2PZ -0.03194 -0.00648 0.07177 -0.15149 -0.00250 66 3S -0.13783 -0.22756 -0.17531 0.12165 0.00519 67 3PX 0.00403 0.00033 -0.00279 -0.01021 0.05732 68 3PY 0.00099 -0.00626 0.00903 0.00764 -0.00321 69 3PZ -0.00421 -0.00177 0.00719 -0.03452 0.00016 70 4XX 0.00483 0.00802 -0.00166 -0.00023 -0.00113 71 4YY 0.00622 0.00368 0.00570 0.00274 0.00071 72 4ZZ -0.00003 0.00659 0.00933 -0.00954 0.00050 73 4XY 0.00151 -0.00040 0.00022 -0.00020 -0.00113 74 4XZ 0.00201 -0.00034 -0.00058 -0.00344 0.00809 75 4YZ -0.00131 -0.00365 0.00958 -0.00909 -0.00071 76 10 H 1S -0.06501 -0.08082 -0.07068 0.05015 -0.06755 77 2S -0.01602 -0.01495 -0.02311 0.02277 -0.03846 78 3PX -0.00502 -0.00721 -0.00506 0.00324 -0.00066 79 3PY -0.00275 -0.00455 -0.00199 0.00169 -0.00257 80 3PZ -0.00051 0.00033 0.00065 -0.00229 -0.00108 81 11 H 1S -0.04077 -0.09696 -0.07030 0.09557 0.00587 82 2S -0.00541 -0.02468 -0.02536 0.05101 0.00361 83 3PX 0.00085 0.00054 0.00005 -0.00098 0.00210 84 3PY 0.00291 0.00488 0.00391 -0.00310 -0.00030 85 3PZ -0.00386 -0.00762 -0.00386 0.00350 0.00027 86 12 H 1S -0.05044 -0.08175 -0.08490 0.02168 0.06641 87 2S -0.01101 -0.01754 -0.03340 0.00378 0.03888 88 3PX 0.00445 0.00619 0.00461 -0.00233 -0.00063 89 3PY -0.00283 -0.00589 -0.00358 0.00094 0.00276 90 3PZ -0.00038 0.00048 0.00063 -0.00259 0.00066 91 13 C 1S -0.01013 0.00013 0.04320 -0.01082 -0.03293 92 2S 0.02221 -0.00029 -0.08726 0.02107 0.06390 93 2PX 0.03554 -0.00048 0.16313 0.27912 -0.02470 94 2PY 0.03812 -0.00015 -0.07728 0.09618 0.25479 95 2PZ 0.00040 0.05032 0.00048 -0.00039 -0.00178 96 3S -0.00384 0.00002 -0.13745 -0.01226 0.12549 97 3PX 0.01653 -0.00021 0.03713 0.10402 0.00989 98 3PY 0.01359 -0.00012 -0.00556 0.04110 0.07788 99 3PZ -0.00001 0.00753 0.00002 -0.00015 -0.00056 100 4XX 0.00346 -0.00005 0.00427 -0.00632 -0.00382 101 4YY -0.00486 0.00003 0.00742 -0.00114 -0.01168 102 4ZZ 0.00048 0.00003 -0.00240 0.00580 0.00969 103 4XY -0.00031 0.00003 -0.01566 -0.01411 0.00511 104 4XZ 0.00005 0.00353 0.00010 0.00011 -0.00003 105 4YZ 0.00001 -0.00310 -0.00007 0.00006 0.00016 106 14 H 1S 0.01849 0.01689 -0.04878 0.05694 0.10444 107 2S 0.00637 0.00811 -0.01863 0.03514 0.05220 108 3PX 0.00058 -0.00005 0.00233 0.00425 -0.00111 109 3PY -0.00021 -0.00100 0.00135 -0.00075 -0.00055 110 3PZ -0.00123 -0.00008 0.00288 -0.00267 -0.00584 111 15 H 1S 0.01803 -0.01736 -0.04879 0.05669 0.10457 112 2S 0.00612 -0.00827 -0.01863 0.03502 0.05228 113 3PX 0.00058 0.00004 0.00233 0.00425 -0.00111 114 3PY -0.00017 0.00101 0.00131 -0.00070 -0.00048 115 3PZ 0.00123 -0.00012 -0.00290 0.00267 0.00585 116 16 N 1S 0.00321 0.00001 -0.09700 0.02519 -0.00692 117 2S -0.00695 -0.00002 0.22260 -0.05722 0.01880 118 2PX 0.14569 -0.00188 -0.06988 -0.09527 0.30775 119 2PY 0.19105 -0.00082 0.07407 0.25371 -0.01388 120 2PZ 0.00186 0.24206 -0.00051 -0.00138 0.00020 121 3S -0.00881 -0.00004 0.35058 -0.10976 0.01976 122 3PX 0.07339 -0.00096 -0.03872 -0.04826 0.21147 123 3PY 0.09705 -0.00040 0.04396 0.16512 -0.00716 124 3PZ 0.00097 0.12341 -0.00028 -0.00086 0.00012 125 4XX 0.01086 -0.00012 -0.00563 -0.00634 -0.00486 126 4YY -0.00019 -0.00013 -0.00423 0.00740 0.00320 127 4ZZ -0.01004 0.00025 -0.00718 0.00473 0.00167 128 4XY 0.00622 -0.00006 -0.00312 -0.00232 -0.00432 129 4XZ -0.00002 -0.00155 0.00002 0.00000 0.00003 130 4YZ -0.00020 -0.01325 -0.00003 -0.00001 -0.00002 131 17 C 1S 0.00176 -0.00002 0.03854 0.07553 0.01197 132 2S -0.00552 0.00007 -0.08042 -0.16141 -0.02327 133 2PX -0.02762 0.00039 -0.10602 -0.17488 -0.06645 134 2PY -0.00159 0.00009 -0.07286 -0.09376 0.05673 135 2PZ 0.00014 0.01067 0.00050 0.00074 -0.00039 136 3S -0.00611 0.00009 -0.06608 -0.15188 -0.04865 137 3PX 0.02026 -0.00023 0.00243 -0.01267 -0.01994 138 3PY 0.01275 -0.00012 -0.00409 -0.00038 0.03434 139 3PZ -0.00002 0.00557 0.00003 0.00002 -0.00023 140 4XX 0.00013 0.00000 -0.00017 0.00015 -0.00164 141 4YY -0.00017 0.00000 -0.00048 0.00353 0.00380 142 4ZZ -0.00040 0.00001 0.00205 0.00535 0.00156 143 4XY 0.00146 -0.00001 -0.00387 -0.00185 0.00540 144 4XZ 0.00001 0.00160 0.00003 0.00002 -0.00004 145 4YZ 0.00000 -0.00011 0.00002 0.00002 -0.00002 146 18 N 1S -0.00975 0.00014 -0.02768 -0.04043 -0.01058 147 2S 0.01856 -0.00027 0.05766 0.08317 0.02164 148 2PX 0.00611 -0.00009 0.01571 0.00314 -0.01598 149 2PY 0.00673 -0.00008 0.00400 -0.00094 0.03153 150 2PZ -0.00001 0.00302 -0.00003 0.00004 -0.00022 151 3S 0.04028 -0.00052 0.07496 0.12749 0.03901 152 3PX 0.00628 -0.00007 0.00586 0.00663 -0.00062 153 3PY 0.00557 -0.00007 0.00261 -0.00144 0.01081 154 3PZ -0.00004 0.00024 -0.00002 0.00003 -0.00008 155 4XX -0.00087 0.00001 -0.00070 -0.00373 -0.00408 156 4YY -0.00064 0.00001 -0.00263 -0.00396 0.00180 157 4ZZ -0.00110 0.00001 -0.00258 -0.00365 -0.00075 158 4XY 0.00077 -0.00001 0.00047 -0.00061 0.00231 159 4XZ 0.00000 0.00046 0.00000 0.00001 -0.00002 160 4YZ 0.00000 0.00009 0.00000 0.00000 -0.00002 16 17 18 19 20 O O O O O Eigenvalues -- -0.71782 -0.66918 -0.65223 -0.61723 -0.60855 1 1 C 1S 0.00009 -0.01155 0.00000 0.00363 -0.00002 2 2S -0.00018 0.02121 -0.00001 -0.01054 0.00006 3 2PX -0.00056 0.14272 0.00017 0.29078 0.00046 4 2PY 0.00060 0.08561 -0.00085 -0.24493 -0.00151 5 2PZ 0.15575 0.00017 -0.22689 0.00182 -0.17045 6 3S -0.00026 0.05011 0.00000 -0.00779 0.00001 7 3PX -0.00019 0.03326 0.00006 0.12147 0.00028 8 3PY 0.00025 0.03861 -0.00039 -0.12713 -0.00075 9 3PZ 0.05676 0.00004 -0.11220 0.00090 -0.08917 10 4XX 0.00004 -0.00920 -0.00002 0.00165 0.00004 11 4YY 0.00003 0.00295 -0.00005 0.00557 -0.00009 12 4ZZ -0.00005 0.00373 0.00006 -0.00749 0.00006 13 4XY -0.00002 -0.00955 0.00004 -0.01615 -0.00001 14 4XZ -0.00779 0.00002 0.00404 0.00011 -0.00320 15 4YZ 0.00305 0.00000 -0.00540 -0.00010 -0.01054 16 2 H 1S -0.06983 0.04452 0.10584 -0.07794 0.09492 17 2S -0.04551 0.02477 0.06158 -0.04532 0.07213 18 3PX 0.00134 0.00162 -0.00064 0.00525 -0.00122 19 3PY 0.00256 0.00006 -0.00406 -0.00184 -0.00303 20 3PZ -0.00081 0.00260 0.00142 -0.00383 0.00092 21 3 H 1S 0.06955 0.04486 -0.10563 -0.07783 -0.09536 22 2S 0.04538 0.02499 -0.06148 -0.04522 -0.07249 23 3PX -0.00135 0.00162 0.00062 0.00523 0.00123 24 3PY -0.00256 0.00002 0.00408 -0.00180 0.00303 25 3PZ -0.00076 -0.00260 0.00137 0.00387 0.00091 26 4 H 1S -0.00013 0.04268 -0.00023 0.23393 0.00036 27 2S -0.00006 0.03580 -0.00012 0.16607 0.00025 28 3PX 0.00000 0.00001 0.00001 -0.00599 -0.00001 29 3PY 0.00000 0.00267 -0.00002 0.00377 -0.00002 30 3PZ 0.00213 -0.00001 -0.00402 -0.00003 -0.00370 31 5 C 1S 0.04583 0.00961 -0.00380 0.00065 -0.00515 32 2S -0.09092 -0.01745 0.00577 -0.00015 0.01263 33 2PX 0.00618 -0.04566 -0.15343 -0.01274 -0.20197 34 2PY 0.17253 -0.09969 -0.06506 0.16991 0.16484 35 2PZ -0.09193 -0.18381 0.03948 0.06405 -0.07084 36 3S -0.15540 -0.04305 0.02334 -0.00609 0.01404 37 3PX -0.00017 -0.01812 -0.08363 -0.00262 -0.10356 38 3PY 0.05060 -0.05672 -0.01818 0.08558 0.06416 39 3PZ -0.01467 -0.07186 0.00796 0.04022 -0.01978 40 4XX -0.00665 0.00215 0.00445 -0.00668 -0.00651 41 4YY 0.00710 -0.00501 -0.00251 0.00043 0.00081 42 4ZZ 0.00751 0.00491 -0.00298 0.00665 0.00506 43 4XY 0.00157 -0.00119 0.00232 0.00026 0.01005 44 4XZ -0.00074 0.00138 0.00210 0.00238 0.00104 45 4YZ -0.00993 -0.00712 0.00381 0.00155 -0.00747 46 6 H 1S -0.02318 -0.12556 -0.00361 0.09304 0.01306 47 2S -0.00056 -0.07147 -0.00138 0.05971 -0.00337 48 3PX 0.00021 -0.00033 -0.00312 -0.00057 -0.00355 49 3PY 0.00473 0.00244 -0.00082 0.00022 0.00143 50 3PZ 0.00009 0.00397 0.00077 -0.00347 -0.00161 51 7 H 1S -0.08613 0.03707 0.09916 -0.05048 0.06032 52 2S -0.03871 0.02225 0.05595 -0.03536 0.03012 53 3PX -0.00530 0.00152 0.00249 -0.00237 -0.00021 54 3PY -0.00059 -0.00059 0.00260 0.00126 0.00434 55 3PZ -0.00120 -0.00318 0.00033 0.00181 -0.00115 56 8 H 1S -0.09513 0.01005 -0.03866 -0.07129 -0.15757 57 2S -0.04536 0.00672 -0.01654 -0.04358 -0.11202 58 3PX 0.00506 -0.00093 -0.00084 0.00357 0.00295 59 3PY -0.00197 -0.00129 -0.00276 0.00051 -0.00361 60 3PZ -0.00124 -0.00328 0.00071 0.00141 -0.00088 61 9 C 1S -0.04578 0.00955 0.00379 0.00062 0.00518 62 2S 0.09081 -0.01734 -0.00574 -0.00007 -0.01271 63 2PX -0.00566 -0.04652 0.15329 -0.01232 0.20203 64 2PY -0.17348 -0.09807 0.06494 0.16938 -0.16607 65 2PZ -0.09004 0.18462 0.03963 -0.06570 -0.06865 66 3S 0.15531 -0.04269 -0.02334 -0.00604 -0.01412 67 3PX 0.00032 -0.01854 0.08355 -0.00238 0.10357 68 3PY -0.05074 -0.05603 0.01793 0.08516 -0.06454 69 3PZ -0.01414 0.07246 0.00820 -0.04113 -0.01886 70 4XX 0.00664 0.00218 -0.00445 -0.00668 0.00651 71 4YY -0.00728 -0.00488 0.00257 0.00040 -0.00094 72 4ZZ -0.00731 0.00473 0.00292 0.00669 -0.00494 73 4XY -0.00156 -0.00123 -0.00230 0.00024 -0.01003 74 4XZ -0.00066 -0.00137 0.00211 -0.00242 0.00118 75 4YZ -0.00993 0.00722 0.00382 -0.00144 -0.00755 76 10 H 1S 0.08589 0.03745 -0.09897 -0.05061 -0.06022 77 2S 0.03857 0.02242 -0.05589 -0.03546 -0.03001 78 3PX 0.00529 0.00153 -0.00248 -0.00237 0.00022 79 3PY 0.00056 -0.00055 -0.00260 0.00124 -0.00435 80 3PZ -0.00120 0.00318 0.00036 -0.00182 -0.00110 81 11 H 1S 0.02325 -0.12559 0.00321 0.09295 -0.01311 82 2S 0.00059 -0.07151 0.00116 0.05961 0.00329 83 3PX -0.00021 -0.00033 0.00312 -0.00057 0.00355 84 3PY -0.00473 0.00239 0.00083 0.00026 -0.00145 85 3PZ 0.00014 -0.00400 0.00076 0.00347 -0.00159 86 12 H 1S 0.09522 0.01013 0.03879 -0.07130 0.15769 87 2S 0.04541 0.00679 0.01662 -0.04364 0.11217 88 3PX -0.00506 -0.00095 0.00083 0.00357 -0.00295 89 3PY 0.00197 -0.00126 0.00276 0.00049 0.00361 90 3PZ -0.00128 0.00329 0.00069 -0.00140 -0.00093 91 13 C 1S 0.00004 -0.02964 0.00000 -0.01740 -0.00006 92 2S -0.00010 0.05856 0.00000 0.02913 0.00013 93 2PX -0.00035 0.14035 0.00001 0.08265 0.00029 94 2PY 0.00137 0.22820 0.00231 0.05033 -0.00134 95 2PZ 0.24600 -0.00147 0.31856 0.00029 -0.21315 96 3S 0.00001 0.09094 -0.00003 0.10809 0.00016 97 3PX -0.00020 0.07088 0.00009 -0.00135 0.00015 98 3PY 0.00055 0.09916 0.00121 -0.01011 -0.00053 99 3PZ 0.10863 -0.00066 0.16275 0.00042 -0.09454 100 4XX 0.00002 -0.01843 0.00000 -0.01285 -0.00002 101 4YY 0.00003 0.00247 0.00012 0.00387 -0.00017 102 4ZZ -0.00004 0.01035 -0.00012 0.00484 0.00018 103 4XY 0.00006 -0.00547 -0.00001 -0.00659 0.00001 104 4XZ 0.00630 0.00005 -0.00394 0.00002 0.00453 105 4YZ 0.00315 0.00007 0.01116 0.00003 -0.01632 106 14 H 1S 0.10820 0.11439 0.15199 0.04238 -0.11803 107 2S 0.06162 0.06360 0.08891 0.03257 -0.09635 108 3PX 0.00020 0.00184 -0.00130 0.00108 0.00024 109 3PY -0.00440 -0.00032 -0.00586 -0.00066 0.00386 110 3PZ -0.00131 -0.00613 -0.00198 -0.00194 0.00124 111 15 H 1S -0.10845 0.11432 -0.15184 0.04178 0.11819 112 2S -0.06171 0.06347 -0.08885 0.03222 0.09634 113 3PX -0.00021 0.00184 0.00129 0.00110 -0.00024 114 3PY 0.00438 -0.00024 0.00584 -0.00061 -0.00384 115 3PZ -0.00138 0.00613 -0.00205 0.00194 0.00131 116 16 N 1S -0.00003 0.00409 0.00000 0.00301 0.00000 117 2S 0.00007 -0.00926 0.00001 -0.00587 -0.00002 118 2PX 0.00009 -0.12957 0.00028 -0.13269 -0.00021 119 2PY 0.00167 -0.21337 -0.00091 -0.09110 0.00156 120 2PZ 0.28762 0.00151 -0.12760 0.00005 0.22154 121 3S 0.00012 -0.01859 0.00003 -0.02269 0.00003 122 3PX 0.00004 -0.07289 0.00018 -0.06786 -0.00012 123 3PY 0.00113 -0.14040 -0.00061 -0.05764 0.00091 124 3PZ 0.19431 0.00104 -0.08439 0.00003 0.13170 125 4XX 0.00000 -0.00749 0.00001 0.00322 0.00005 126 4YY 0.00007 0.01452 0.00009 -0.01260 -0.00011 127 4ZZ -0.00008 -0.00557 -0.00010 0.01060 0.00006 128 4XY -0.00002 -0.00205 -0.00010 -0.01005 -0.00006 129 4XZ -0.00149 0.00004 -0.01791 0.00003 -0.01083 130 4YZ 0.00865 -0.00013 0.00449 0.00016 -0.01054 131 17 C 1S -0.00012 0.06419 0.00000 0.03733 0.00010 132 2S 0.00026 -0.14038 -0.00001 -0.07652 -0.00023 133 2PX 0.00025 -0.14241 0.00004 -0.06201 -0.00008 134 2PY 0.00053 -0.03907 0.00085 -0.02828 -0.00073 135 2PZ 0.05870 0.00026 0.12864 0.00055 -0.07366 136 3S 0.00017 -0.14283 0.00009 -0.12559 -0.00020 137 3PX -0.00007 -0.02284 0.00010 -0.06852 0.00006 138 3PY 0.00007 0.00001 0.00035 -0.02723 -0.00025 139 3PZ 0.01303 -0.00002 0.05112 0.00036 -0.02461 140 4XX 0.00000 -0.00068 0.00000 0.00177 0.00000 141 4YY 0.00002 0.00574 0.00003 0.00226 -0.00004 142 4ZZ -0.00004 0.00333 -0.00003 0.00280 0.00005 143 4XY 0.00003 0.00138 0.00004 0.00028 -0.00002 144 4XZ 0.00488 -0.00001 0.00620 0.00001 -0.00292 145 4YZ 0.00279 -0.00001 0.00246 0.00001 -0.00390 146 18 N 1S 0.00005 -0.03337 0.00001 -0.02182 -0.00005 147 2S -0.00010 0.06988 -0.00003 0.04975 0.00009 148 2PX 0.00001 -0.02238 0.00002 -0.02597 -0.00001 149 2PY 0.00017 0.00101 0.00042 -0.00954 -0.00043 150 2PZ 0.02173 -0.00002 0.06826 0.00028 -0.04036 151 3S -0.00023 0.11024 0.00002 0.03966 0.00021 152 3PX -0.00001 -0.00600 0.00002 -0.01689 0.00001 153 3PY 0.00007 -0.00009 0.00018 -0.00919 -0.00019 154 3PZ 0.00958 -0.00001 0.02892 0.00016 -0.01812 155 4XX 0.00001 -0.00569 0.00000 -0.00296 0.00000 156 4YY 0.00002 -0.00150 0.00004 -0.00087 -0.00004 157 4ZZ -0.00001 -0.00238 -0.00004 -0.00033 0.00002 158 4XY 0.00002 -0.00056 0.00005 -0.00126 -0.00004 159 4XZ 0.00287 0.00000 0.00710 0.00003 -0.00401 160 4YZ 0.00156 -0.00001 0.00321 0.00001 -0.00236 21 22 23 24 25 O O O O O Eigenvalues -- -0.60036 -0.59333 -0.59178 -0.59115 -0.52555 1 1 C 1S 0.00040 0.00002 0.01365 -0.00019 0.00422 2 2S -0.00009 -0.00004 -0.03277 0.00047 -0.00798 3 2PX 0.08649 -0.00020 0.09815 -0.00123 0.04213 4 2PY -0.17959 0.00187 0.24762 -0.00438 -0.00760 5 2PZ 0.00049 0.32881 -0.00297 -0.06776 0.00010 6 3S -0.00201 -0.00007 -0.04926 0.00068 -0.02586 7 3PX 0.04119 -0.00012 0.02587 -0.00028 0.02510 8 3PY -0.08242 0.00082 0.10293 -0.00184 -0.00578 9 3PZ 0.00026 0.14774 -0.00130 -0.02889 0.00007 10 4XX 0.01172 -0.00001 -0.01382 0.00022 0.00067 11 4YY -0.00128 0.00018 0.00051 -0.00002 0.00024 12 4ZZ -0.01001 -0.00017 0.01478 -0.00022 -0.00028 13 4XY -0.01012 -0.00005 -0.00524 0.00008 -0.00373 14 4XZ 0.00009 0.00313 0.00001 0.00286 0.00002 15 4YZ -0.00011 0.02120 0.00001 -0.00100 -0.00001 16 2 H 1S -0.06999 -0.18165 0.08767 0.02693 -0.00529 17 2S -0.06098 -0.14620 0.08148 0.01097 -0.00110 18 3PX 0.00262 0.00158 0.00060 0.00030 0.00049 19 3PY -0.00094 0.00578 0.00119 -0.00056 0.00008 20 3PZ -0.00265 -0.00186 0.00337 0.00088 -0.00021 21 3 H 1S -0.07068 0.18176 0.08591 -0.02978 -0.00531 22 2S -0.06160 0.14631 0.08040 -0.01360 -0.00112 23 3PX 0.00262 -0.00156 0.00061 -0.00031 0.00049 24 3PY -0.00089 -0.00580 0.00120 0.00053 0.00008 25 3PZ 0.00267 -0.00182 -0.00334 0.00099 0.00021 26 4 H 1S 0.13191 0.00015 -0.06474 0.00119 0.02451 27 2S 0.11515 0.00018 -0.03120 0.00068 0.02444 28 3PX -0.00452 -0.00001 0.00402 -0.00007 -0.00017 29 3PY -0.00039 0.00003 0.00117 -0.00003 0.00038 30 3PZ -0.00001 0.00536 -0.00003 -0.00110 0.00000 31 5 C 1S 0.00766 0.00611 -0.00295 0.00740 -0.00096 32 2S -0.01771 -0.01532 0.00838 -0.01741 0.00074 33 2PX 0.11003 -0.21846 0.25284 0.05194 0.00245 34 2PY -0.20735 -0.04619 0.08430 0.18442 0.00056 35 2PZ 0.00924 0.09716 -0.00667 0.27327 -0.00444 36 3S -0.03198 -0.02086 0.00510 -0.02802 0.01552 37 3PX 0.05201 -0.10234 0.11872 0.02591 -0.00269 38 3PY -0.08684 -0.01369 0.03697 0.09055 -0.00580 39 3PZ -0.00701 0.03432 0.00401 0.11350 -0.00399 40 4XX 0.01033 0.00552 -0.00907 -0.00900 -0.00014 41 4YY 0.00339 -0.00313 0.00140 0.00104 0.00012 42 4ZZ -0.01345 -0.00217 0.00750 0.00876 0.00023 43 4XY -0.00997 0.01031 -0.01561 -0.00043 -0.00121 44 4XZ 0.00092 0.00201 0.00179 0.00168 0.00106 45 4YZ 0.00083 0.00770 -0.00010 0.01755 -0.00027 46 6 H 1S -0.08150 0.02636 0.04554 0.21484 -0.00110 47 2S -0.06257 0.03424 0.03512 0.17593 0.00186 48 3PX 0.00217 -0.00327 0.00450 0.00016 0.00011 49 3PY -0.00182 -0.00064 0.00049 -0.00222 0.00011 50 3PZ 0.00396 0.00020 -0.00215 -0.00549 -0.00011 51 7 H 1S 0.00038 0.12944 -0.17668 -0.09281 -0.00346 52 2S 0.01069 0.09636 -0.14145 -0.06054 -0.02240 53 3PX 0.00171 0.00242 -0.00319 -0.00352 -0.00015 54 3PY -0.00343 0.00328 -0.00365 0.00042 -0.00030 55 3PZ -0.00033 0.00132 0.00168 0.00452 0.00013 56 8 H 1S 0.14671 -0.09304 0.09602 -0.05973 0.00369 57 2S 0.13176 -0.06135 0.07410 -0.03913 0.00280 58 3PX -0.00305 0.00014 0.00064 0.00332 0.00022 59 3PY 0.00202 -0.00409 0.00484 0.00095 0.00016 60 3PZ -0.00182 0.00162 -0.00064 0.00453 -0.00012 61 9 C 1S 0.00771 -0.00606 -0.00314 -0.00729 -0.00095 62 2S -0.01783 0.01521 0.00883 0.01711 0.00071 63 2PX 0.10858 0.21988 0.25065 -0.05954 0.00251 64 2PY -0.20655 0.04626 0.07851 -0.18458 0.00055 65 2PZ -0.00811 0.09723 0.01390 0.27492 0.00437 66 3S -0.03216 0.02070 0.00578 0.02774 0.01551 67 3PX 0.05134 0.10306 0.11770 -0.02942 -0.00269 68 3PY -0.08634 0.01363 0.03409 -0.09069 -0.00572 69 3PZ 0.00752 0.03452 -0.00098 0.11460 0.00402 70 4XX 0.01029 -0.00552 -0.00878 0.00930 -0.00014 71 4YY 0.00338 0.00332 0.00138 -0.00071 0.00013 72 4ZZ -0.01340 0.00198 0.00721 -0.00939 0.00022 73 4XY -0.00990 -0.01041 -0.01559 0.00082 -0.00123 74 4XZ -0.00076 0.00210 -0.00161 0.00178 -0.00105 75 4YZ -0.00117 0.00765 0.00061 0.01743 0.00026 76 10 H 1S 0.00076 -0.13012 -0.17347 0.09793 -0.00349 77 2S 0.01097 -0.09683 -0.13929 0.06471 -0.02236 78 3PX 0.00170 -0.00242 -0.00308 0.00361 -0.00015 79 3PY -0.00340 -0.00330 -0.00367 -0.00028 -0.00031 80 3PZ 0.00035 0.00135 -0.00152 0.00459 -0.00012 81 11 H 1S -0.08038 -0.02672 0.03932 -0.21645 -0.00110 82 2S -0.06163 -0.03448 0.03009 -0.17716 0.00186 83 3PX 0.00216 0.00331 0.00448 -0.00027 0.00012 84 3PY -0.00188 0.00063 0.00057 0.00213 0.00011 85 3PZ -0.00390 0.00018 0.00199 -0.00559 0.00010 86 12 H 1S 0.14560 0.09424 0.09755 0.05758 0.00373 87 2S 0.13097 0.06238 0.07512 0.03756 0.00287 88 3PX -0.00303 -0.00015 0.00055 -0.00336 0.00021 89 3PY 0.00202 0.00414 0.00481 -0.00103 0.00016 90 3PZ 0.00176 0.00158 0.00071 0.00452 0.00012 91 13 C 1S -0.02422 -0.00007 -0.00679 0.00005 0.01438 92 2S 0.05663 0.00016 0.01358 -0.00012 -0.02865 93 2PX 0.14316 0.00042 0.02838 -0.00016 0.10485 94 2PY -0.19252 -0.00098 -0.08007 0.00079 0.05301 95 2PZ 0.00169 -0.04803 0.00047 0.00132 -0.00038 96 3S 0.08471 0.00026 0.04121 -0.00029 -0.15705 97 3PX 0.06298 0.00016 0.00964 -0.00009 0.09465 98 3PY -0.07637 -0.00046 -0.04587 0.00048 0.05453 99 3PZ 0.00066 -0.02448 0.00038 0.00592 -0.00038 100 4XX 0.00475 0.00001 -0.00256 0.00006 0.00336 101 4YY 0.00284 0.00002 0.00506 -0.00004 0.00270 102 4ZZ -0.01003 -0.00004 -0.00340 -0.00001 0.00327 103 4XY -0.00842 -0.00004 -0.00450 0.00004 -0.00312 104 4XZ 0.00006 -0.00261 0.00000 -0.00216 0.00002 105 4YZ -0.00008 0.00047 -0.00002 0.00363 0.00000 106 14 H 1S -0.04495 -0.01741 -0.01697 0.00849 0.01612 107 2S -0.05650 -0.00195 -0.00874 0.01485 0.01575 108 3PX 0.00165 0.00087 0.00101 0.00028 0.00150 109 3PY -0.00131 0.00045 -0.00038 -0.00067 0.00047 110 3PZ 0.00147 0.00045 0.00076 0.00050 -0.00043 111 15 H 1S -0.04536 0.01711 -0.01715 -0.00823 0.01614 112 2S -0.05672 0.00165 -0.00907 -0.01486 0.01578 113 3PX 0.00165 -0.00085 0.00101 -0.00030 0.00150 114 3PY -0.00132 -0.00045 -0.00037 0.00068 0.00048 115 3PZ -0.00146 0.00044 -0.00074 0.00051 0.00042 116 16 N 1S 0.00761 0.00003 0.00004 0.00001 -0.00262 117 2S -0.01853 -0.00007 0.00090 -0.00003 0.00710 118 2PX -0.11420 -0.00047 -0.22168 0.00329 -0.05100 119 2PY 0.25671 -0.00054 -0.12328 0.00141 0.00706 120 2PZ -0.00104 -0.17688 -0.00163 -0.17417 -0.00004 121 3S -0.03634 -0.00018 -0.00778 0.00002 0.01973 122 3PX -0.05614 -0.00025 -0.11583 0.00176 -0.02613 123 3PY 0.12801 -0.00030 -0.07320 0.00085 0.01517 124 3PZ -0.00053 -0.09523 -0.00086 -0.09594 -0.00006 125 4XX 0.01309 0.00001 -0.00969 0.00017 -0.00275 126 4YY 0.00444 0.00013 0.00143 0.00010 0.00249 127 4ZZ -0.01628 -0.00014 0.00871 -0.00027 0.00092 128 4XY -0.01445 -0.00007 -0.01371 0.00017 -0.00199 129 4XZ 0.00012 -0.00020 0.00006 0.00150 0.00001 130 4YZ -0.00019 0.01112 0.00017 0.01134 -0.00002 131 17 C 1S 0.00552 0.00001 0.00398 -0.00006 -0.06918 132 2S -0.01044 0.00000 -0.00039 0.00003 0.14602 133 2PX 0.03768 0.00019 -0.00928 0.00019 -0.23633 134 2PY -0.08338 -0.00028 0.01045 -0.00028 -0.07143 135 2PZ 0.00060 0.00837 -0.00028 -0.00653 0.00056 136 3S -0.02649 -0.00007 -0.04826 0.00062 0.14753 137 3PX 0.02421 0.00002 -0.02075 0.00023 0.07097 138 3PY -0.02963 -0.00010 0.01190 -0.00027 0.05417 139 3PZ 0.00021 0.00873 -0.00022 -0.00665 -0.00034 140 4XX 0.00415 0.00001 0.00416 -0.00005 -0.01700 141 4YY -0.00194 -0.00002 -0.00196 0.00003 -0.00890 142 4ZZ -0.00074 0.00002 0.00018 -0.00001 -0.00432 143 4XY -0.00160 -0.00001 0.00015 -0.00001 -0.00900 144 4XZ 0.00001 -0.00071 0.00000 0.00003 0.00006 145 4YZ 0.00002 -0.00190 0.00003 0.00092 0.00004 146 18 N 1S -0.00580 -0.00001 -0.00886 0.00013 0.11721 147 2S 0.01115 0.00002 0.02018 -0.00029 -0.25549 148 2PX 0.01752 0.00010 -0.01766 0.00028 0.42564 149 2PY -0.05392 -0.00017 0.01637 -0.00032 0.27612 150 2PZ 0.00037 0.01155 -0.00030 -0.00698 -0.00187 151 3S 0.03287 0.00000 0.02984 -0.00046 -0.41566 152 3PX 0.01233 0.00004 -0.00485 0.00008 0.21347 153 3PY -0.02158 -0.00007 0.00912 -0.00017 0.14713 154 3PZ 0.00014 0.00637 -0.00014 -0.00217 -0.00100 155 4XX 0.00294 0.00002 -0.00182 0.00003 0.03252 156 4YY -0.00472 -0.00002 0.00024 -0.00001 0.00794 157 4ZZ -0.00049 0.00000 -0.00025 0.00000 -0.00495 158 4XY -0.00388 -0.00001 0.00092 -0.00002 0.02658 159 4XZ 0.00003 0.00096 -0.00002 -0.00052 -0.00018 160 4YZ 0.00004 -0.00002 -0.00001 0.00000 -0.00010 26 27 28 29 30 O O V V V Eigenvalues -- -0.50892 -0.50048 -0.18184 -0.14118 -0.12382 1 1 C 1S -0.00273 -0.00001 -0.00425 0.00003 -0.04687 2 2S 0.00500 0.00004 0.01141 -0.00009 0.08274 3 2PX 0.02848 -0.00011 0.11289 0.00003 0.12896 4 2PY -0.01392 0.00016 0.08453 -0.00055 0.03624 5 2PZ 0.00020 0.01178 -0.00014 -0.06694 0.00019 6 3S 0.00625 -0.00001 0.07284 -0.00022 0.69672 7 3PX 0.01991 0.00000 0.25341 -0.00018 0.39362 8 3PY -0.00384 0.00010 0.18475 -0.00101 0.11302 9 3PZ 0.00010 0.01368 -0.00029 -0.17298 0.00048 10 4XX 0.00287 0.00000 0.00750 0.00000 -0.00452 11 4YY -0.00272 -0.00001 -0.00772 0.00001 0.00132 12 4ZZ -0.00197 0.00002 -0.00539 -0.00002 -0.00891 13 4XY -0.00302 0.00001 0.00224 -0.00002 0.01193 14 4XZ 0.00003 -0.00038 0.00001 -0.00241 -0.00006 15 4YZ 0.00001 -0.00134 0.00001 0.00084 -0.00006 16 2 H 1S -0.00773 -0.00208 -0.00832 0.00643 -0.00480 17 2S -0.01387 0.01004 -0.15908 -0.15659 -0.33283 18 3PX 0.00088 -0.00056 0.00503 0.00343 0.00597 19 3PY -0.00042 0.00029 0.00014 -0.00079 0.00116 20 3PZ 0.00004 -0.00012 0.00249 0.00045 0.00494 21 3 H 1S -0.00765 0.00217 -0.00841 -0.00648 -0.00493 22 2S -0.01382 -0.00998 -0.15956 0.15703 -0.33347 23 3PX 0.00088 0.00056 0.00504 -0.00344 0.00599 24 3PY -0.00042 -0.00029 0.00011 0.00080 0.00110 25 3PZ -0.00003 -0.00012 -0.00248 0.00044 -0.00494 26 4 H 1S 0.02756 -0.00008 0.01619 0.00006 -0.04483 27 2S 0.02616 -0.00011 -0.03864 0.00037 -0.57566 28 3PX -0.00058 0.00000 0.00289 0.00000 0.00113 29 3PY 0.00080 0.00000 0.00543 -0.00001 0.00650 30 3PZ 0.00000 0.00032 -0.00002 -0.00198 -0.00003 31 5 C 1S -0.00418 0.00068 -0.01332 -0.00412 -0.03666 32 2S 0.00803 -0.00308 0.03554 0.03050 0.05901 33 2PX -0.03663 0.03153 -0.01350 -0.01579 0.04617 34 2PY -0.04262 0.02918 -0.03881 -0.02469 -0.08789 35 2PZ 0.00986 -0.00994 0.07604 -0.02095 0.11789 36 3S 0.03354 0.00407 0.13306 -0.10187 0.52797 37 3PX -0.02441 0.01626 0.02820 0.05366 0.07644 38 3PY -0.03991 0.03687 -0.10988 -0.12798 -0.22699 39 3PZ 0.00748 -0.00736 0.17625 -0.01550 0.34152 40 4XX 0.00079 -0.00101 -0.00856 -0.00369 -0.00699 41 4YY 0.00145 -0.00009 0.00169 0.00038 -0.01002 42 4ZZ -0.00275 0.00115 0.00214 0.00153 0.00206 43 4XY -0.00018 -0.00068 -0.00097 0.00529 0.00335 44 4XZ 0.00171 -0.00023 0.00249 -0.00087 -0.00483 45 4YZ -0.00068 -0.00116 -0.00757 0.00237 -0.00566 46 6 H 1S -0.01274 0.00327 -0.00512 0.01259 -0.00494 47 2S -0.01344 -0.00539 -0.14751 0.11984 -0.33239 48 3PX -0.00045 0.00069 -0.00021 0.00006 -0.00029 49 3PY -0.00050 -0.00030 -0.00478 0.00162 -0.00840 50 3PZ 0.00045 0.00005 0.00110 -0.00122 0.00245 51 7 H 1S 0.02482 -0.02167 -0.00429 0.01844 -0.00635 52 2S -0.01889 0.00869 -0.05416 0.03028 -0.23411 53 3PX 0.00240 -0.00141 0.00442 0.00358 0.00259 54 3PY -0.00107 0.00055 -0.00140 -0.00167 -0.00070 55 3PZ 0.00126 -0.00025 0.00403 -0.00020 0.00499 56 8 H 1S 0.00691 0.00271 0.00261 -0.02236 -0.03079 57 2S 0.00332 0.00935 -0.09843 -0.12868 -0.49095 58 3PX -0.00078 0.00025 -0.00299 -0.00133 -0.00450 59 3PY -0.00048 0.00064 -0.00133 -0.00058 0.00060 60 3PZ 0.00008 -0.00014 0.00435 -0.00077 0.00601 61 9 C 1S -0.00414 -0.00066 -0.01332 0.00419 -0.03668 62 2S 0.00793 0.00301 0.03551 -0.03055 0.05906 63 2PX -0.03622 -0.03141 -0.01344 0.01604 0.04642 64 2PY -0.04266 -0.02938 -0.03972 0.02445 -0.08911 65 2PZ -0.00950 -0.00961 -0.07558 -0.02151 -0.11646 66 3S 0.03334 -0.00409 0.13330 0.10081 0.52832 67 3PX -0.02419 -0.01633 0.02812 -0.05265 0.07704 68 3PY -0.03988 -0.03694 -0.11226 0.12763 -0.23088 69 3PZ -0.00712 -0.00697 -0.17488 -0.01764 -0.33831 70 4XX 0.00080 0.00102 -0.00855 0.00369 -0.00700 71 4YY 0.00146 0.00007 0.00184 -0.00034 -0.00990 72 4ZZ -0.00277 -0.00114 0.00197 -0.00155 0.00197 73 4XY -0.00022 0.00066 -0.00103 -0.00528 0.00339 74 4XZ -0.00170 -0.00022 -0.00252 -0.00083 0.00477 75 4YZ 0.00062 -0.00117 0.00757 0.00235 0.00582 76 10 H 1S 0.02459 0.02162 -0.00433 -0.01840 -0.00631 77 2S -0.01894 -0.00880 -0.05508 -0.02904 -0.23418 78 3PX 0.00238 0.00141 0.00443 -0.00359 0.00259 79 3PY -0.00108 -0.00056 -0.00145 0.00167 -0.00076 80 3PZ -0.00124 -0.00025 -0.00400 -0.00021 -0.00497 81 11 H 1S -0.01271 -0.00337 -0.00509 -0.01245 -0.00486 82 2S -0.01342 0.00533 -0.14738 -0.11984 -0.33215 83 3PX -0.00044 -0.00069 -0.00021 -0.00003 -0.00029 84 3PY -0.00051 0.00030 -0.00478 -0.00165 -0.00841 85 3PZ -0.00045 0.00004 -0.00105 -0.00121 -0.00235 86 12 H 1S 0.00708 -0.00260 0.00269 0.02227 -0.03078 87 2S 0.00350 -0.00918 -0.09828 0.12823 -0.49107 88 3PX -0.00078 -0.00025 -0.00298 0.00133 -0.00448 89 3PY -0.00048 -0.00064 -0.00138 0.00058 0.00054 90 3PZ -0.00008 -0.00013 -0.00434 -0.00079 -0.00602 91 13 C 1S 0.00552 0.00000 0.01215 0.00002 -0.08628 92 2S -0.00939 0.00001 -0.01299 -0.00004 0.17548 93 2PX -0.00945 -0.00003 -0.14481 -0.00010 0.03619 94 2PY -0.06208 -0.00085 0.17974 -0.00064 -0.01482 95 2PZ 0.00035 -0.12702 -0.00104 -0.09868 0.00016 96 3S -0.01169 -0.00002 -0.08232 -0.00018 0.84012 97 3PX -0.04734 0.00006 -0.38205 -0.00070 0.25210 98 3PY -0.02985 -0.00048 0.43631 -0.00284 0.10116 99 3PZ 0.00017 -0.07392 -0.00259 -0.43666 -0.00075 100 4XX 0.01521 -0.00001 0.02419 0.00003 -0.02182 101 4YY -0.00775 -0.00018 -0.01144 0.00040 0.00488 102 4ZZ -0.00689 0.00019 -0.01468 -0.00042 -0.00175 103 4XY -0.01447 -0.00009 -0.02917 0.00020 0.01106 104 4XZ 0.00009 -0.01360 0.00018 0.03234 -0.00005 105 4YZ 0.00000 -0.01614 -0.00003 0.03558 -0.00004 106 14 H 1S -0.04584 -0.09273 -0.04325 0.12906 0.01383 107 2S -0.04276 -0.08985 -0.24774 0.58506 -0.43429 108 3PX -0.00103 -0.00172 -0.00746 0.00791 -0.00186 109 3PY -0.00032 0.00167 0.00267 0.00298 -0.00073 110 3PZ 0.00121 0.00053 -0.00364 0.00033 -0.00453 111 15 H 1S -0.04575 0.09271 -0.04313 -0.12903 0.01371 112 2S -0.04266 0.08981 -0.24727 -0.58472 -0.43470 113 3PX -0.00103 0.00172 -0.00745 -0.00791 -0.00186 114 3PY -0.00034 -0.00166 0.00272 -0.00298 -0.00067 115 3PZ -0.00121 0.00055 0.00360 0.00037 0.00453 116 16 N 1S -0.01505 0.00000 -0.08549 -0.00005 -0.01827 117 2S 0.03473 0.00000 0.16009 0.00008 0.02817 118 2PX -0.09171 0.00001 -0.13382 -0.00023 0.15613 119 2PY 0.09081 0.00015 0.11920 0.00006 -0.14018 120 2PZ -0.00059 0.02298 -0.00077 0.02442 0.00104 121 3S 0.09656 0.00000 1.01980 0.00076 0.31865 122 3PX -0.05719 0.00010 -0.18097 -0.00076 0.23783 123 3PY 0.08026 -0.00006 0.24224 0.00097 -0.31292 124 3PZ -0.00050 -0.01183 -0.00161 0.20671 0.00232 125 4XX -0.00073 0.00000 -0.02178 0.00000 0.00773 126 4YY 0.00053 -0.00004 -0.00835 -0.00004 -0.00402 127 4ZZ -0.00222 0.00004 -0.00617 0.00001 -0.01042 128 4XY -0.00077 0.00002 0.00304 0.00003 -0.01000 129 4XZ 0.00000 0.00365 -0.00002 0.00408 0.00008 130 4YZ -0.00002 -0.00397 0.00002 -0.00276 -0.00003 131 17 C 1S 0.00258 0.00000 -0.00152 0.00002 0.01723 132 2S 0.00106 0.00001 0.01478 -0.00005 -0.00066 133 2PX -0.15528 0.00016 -0.12318 -0.00025 0.04782 134 2PY 0.37888 0.00249 0.24451 -0.00246 -0.19112 135 2PZ -0.00235 0.39292 -0.00150 -0.40373 0.00104 136 3S -0.02702 0.00002 -0.11096 -0.00020 -0.41484 137 3PX -0.12347 0.00016 -0.11136 -0.00058 0.37358 138 3PY 0.19680 0.00154 0.23460 -0.00296 -0.08280 139 3PZ -0.00119 0.23336 -0.00141 -0.44499 0.00025 140 4XX 0.01684 -0.00001 -0.02763 -0.00003 0.02361 141 4YY -0.01562 -0.00015 0.02984 -0.00015 -0.01392 142 4ZZ 0.00059 0.00016 -0.00322 0.00018 -0.00502 143 4XY -0.01085 -0.00014 0.02460 -0.00026 0.00113 144 4XZ 0.00006 -0.02165 -0.00014 -0.04026 -0.00003 145 4YZ 0.00012 -0.01362 -0.00025 -0.01439 0.00006 146 18 N 1S -0.01236 -0.00001 -0.00226 0.00001 -0.02004 147 2S 0.02968 0.00000 0.00235 0.00001 0.03519 148 2PX -0.25196 0.00013 0.18407 0.00021 -0.02188 149 2PY 0.36504 0.00287 -0.33159 0.00266 0.16710 150 2PZ -0.00223 0.45598 0.00200 0.42967 -0.00089 151 3S 0.03707 0.00010 0.05111 -0.00033 0.40845 152 3PX -0.13506 0.00009 0.19444 0.00013 0.05747 153 3PY 0.19501 0.00155 -0.31612 0.00288 0.27408 154 3PZ -0.00119 0.24519 0.00190 0.47526 -0.00157 155 4XX -0.02719 0.00001 0.00076 0.00000 0.00264 156 4YY 0.02350 0.00016 -0.00079 -0.00001 -0.00673 157 4ZZ 0.00158 -0.00018 -0.00152 0.00003 -0.00503 158 4XY 0.01755 0.00020 0.00008 -0.00002 0.00358 159 4XZ -0.00010 0.03035 0.00000 -0.00330 -0.00003 160 4YZ -0.00017 0.01483 -0.00001 -0.00187 0.00001 31 32 33 34 35 V V V V V Eigenvalues -- -0.08298 -0.07810 -0.07107 -0.06115 -0.04147 1 1 C 1S 0.03971 0.00017 -0.11086 0.03476 0.01590 2 2S -0.04725 -0.00024 0.19198 -0.05114 -0.01867 3 2PX 0.10969 0.00007 -0.24741 0.03779 -0.16816 4 2PY -0.10918 0.00051 -0.09700 0.21635 0.05674 5 2PZ -0.00042 0.19584 -0.00021 -0.00083 -0.00004 6 3S -0.61928 -0.00284 1.41181 -0.43645 -0.29811 7 3PX 0.31746 0.00020 -0.57848 0.09717 -0.41503 8 3PY -0.25243 0.00119 -0.20564 0.64333 0.09118 9 3PZ -0.00121 0.48905 -0.00059 -0.00250 0.00054 10 4XX -0.00059 0.00003 -0.01358 0.01282 -0.00360 11 4YY 0.00554 -0.00011 -0.00549 0.00459 0.01097 12 4ZZ 0.00215 0.00010 -0.00311 -0.01247 0.00107 13 4XY 0.01427 0.00003 -0.01341 0.01052 -0.00749 14 4XZ -0.00004 -0.01146 0.00004 0.00001 0.00007 15 4YZ 0.00008 -0.01329 0.00001 -0.00010 -0.00011 16 2 H 1S 0.02832 0.05864 -0.00953 -0.01806 0.01711 17 2S 0.47929 0.62207 -0.43793 -0.24514 0.06168 18 3PX 0.00291 -0.00033 -0.00855 0.00569 -0.00319 19 3PY -0.00006 0.00354 -0.00374 0.00647 0.00094 20 3PZ -0.00287 -0.00172 0.00234 0.00575 0.00063 21 3 H 1S 0.02901 -0.05840 -0.00940 -0.01817 0.01690 22 2S 0.48650 -0.61729 -0.43621 -0.24647 0.05849 23 3PX 0.00287 0.00036 -0.00856 0.00572 -0.00314 24 3PY 0.00002 -0.00357 -0.00375 0.00640 0.00090 25 3PZ 0.00291 -0.00166 -0.00233 -0.00581 -0.00066 26 4 H 1S -0.03605 -0.00015 0.01534 0.01318 0.01387 27 2S -0.31835 -0.00123 -0.20048 0.66059 0.60362 28 3PX 0.00068 0.00000 -0.00772 0.00328 -0.00156 29 3PY 0.00332 0.00003 -0.00397 -0.00075 -0.00959 30 3PZ -0.00005 0.00378 0.00000 0.00003 0.00008 31 5 C 1S 0.07085 0.04951 0.00644 0.03981 0.05601 32 2S -0.10940 -0.08290 -0.01106 -0.05114 -0.07822 33 2PX 0.02150 -0.01035 -0.13756 -0.04868 -0.09669 34 2PY -0.21489 -0.05955 -0.07300 0.10192 -0.01546 35 2PZ 0.10224 0.25932 0.05917 0.14899 -0.00941 36 3S -0.87706 -0.53137 -0.05083 -0.64891 -0.89759 37 3PX 0.04421 0.02945 -0.38291 -0.25292 -0.11724 38 3PY -0.51839 -0.15228 -0.15757 0.28437 -0.15714 39 3PZ 0.23527 0.60456 0.17063 0.48735 -0.03675 40 4XX -0.00515 -0.00066 -0.00437 0.00516 -0.00374 41 4YY 0.00057 0.00931 -0.00337 -0.00008 -0.00610 42 4ZZ 0.01893 0.00227 0.00733 -0.00268 0.02361 43 4XY 0.00314 0.00409 -0.01504 -0.00591 0.00541 44 4XZ -0.00273 -0.00166 0.01054 -0.00318 -0.00290 45 4YZ -0.00850 -0.01224 -0.00233 -0.01482 0.00835 46 6 H 1S 0.02846 -0.03564 0.01240 -0.03927 0.08494 47 2S 0.59752 -0.35197 0.05878 -0.42694 0.61878 48 3PX 0.00040 -0.00041 -0.00367 -0.00376 0.00000 49 3PY -0.00235 -0.00594 -0.00322 -0.00578 -0.00329 50 3PZ 0.00676 0.00377 0.00328 0.00160 0.00680 51 7 H 1S -0.00449 0.01718 -0.07536 0.00599 0.00054 52 2S 0.12306 0.21980 -0.62751 0.20690 0.08965 53 3PX 0.00159 0.00064 0.00158 -0.00512 0.00150 54 3PY -0.00582 -0.00404 0.00270 0.00359 -0.00196 55 3PZ 0.00512 0.00705 0.00145 0.00507 0.00057 56 8 H 1S -0.02293 -0.00672 0.04393 0.04995 -0.05308 57 2S -0.11931 0.12991 0.34398 0.78395 0.32820 58 3PX -0.00318 0.00045 -0.00137 0.00403 0.00392 59 3PY -0.00435 -0.00334 -0.00381 0.00027 -0.00158 60 3PZ 0.00568 0.00685 0.00299 0.00249 -0.00579 61 9 C 1S 0.07133 -0.04869 0.00631 0.03999 0.05620 62 2S -0.11019 0.08164 -0.01089 -0.05133 -0.07852 63 2PX 0.02151 0.01012 -0.13757 -0.04808 -0.09691 64 2PY -0.21644 0.06042 -0.07335 0.09997 -0.01589 65 2PZ -0.10217 0.25767 -0.05836 -0.15042 0.00926 66 3S -0.88207 0.52064 -0.04868 -0.65176 -0.90065 67 3PX 0.04481 -0.03013 -0.38274 -0.25066 -0.11815 68 3PY -0.52200 0.15416 -0.15859 0.27806 -0.15846 69 3PZ -0.23497 0.60064 -0.16915 -0.49167 0.03800 70 4XX -0.00514 0.00061 -0.00433 0.00512 -0.00378 71 4YY 0.00082 -0.00954 -0.00333 0.00026 -0.00623 72 4ZZ 0.01879 -0.00182 0.00725 -0.00294 0.02380 73 4XY 0.00320 -0.00404 -0.01517 -0.00588 0.00543 74 4XZ 0.00266 -0.00160 -0.01040 0.00327 0.00275 75 4YZ 0.00885 -0.01208 0.00242 0.01480 -0.00791 76 10 H 1S -0.00426 -0.01725 -0.07542 0.00611 0.00043 77 2S 0.12554 -0.21737 -0.62826 0.20877 0.08871 78 3PX 0.00160 -0.00065 0.00159 -0.00510 0.00151 79 3PY -0.00592 0.00406 0.00269 0.00352 -0.00198 80 3PZ -0.00512 0.00697 -0.00147 -0.00513 -0.00056 81 11 H 1S 0.02815 0.03599 0.01247 -0.03925 0.08495 82 2S 0.59367 0.35891 0.05811 -0.42599 0.62110 83 3PX 0.00040 0.00041 -0.00367 -0.00375 0.00001 84 3PY -0.00249 0.00596 -0.00325 -0.00579 -0.00336 85 3PZ -0.00676 0.00363 -0.00326 -0.00155 -0.00677 86 12 H 1S -0.02298 0.00645 0.04394 0.04989 -0.05298 87 2S -0.11787 -0.13046 0.34373 0.78354 0.32894 88 3PX -0.00316 -0.00048 -0.00136 0.00403 0.00388 89 3PY -0.00444 0.00338 -0.00383 0.00023 -0.00155 90 3PZ -0.00570 0.00676 -0.00293 -0.00250 0.00579 91 13 C 1S 0.02661 0.00019 0.03515 0.03633 -0.10755 92 2S -0.02459 -0.00020 -0.04816 -0.10617 0.21319 93 2PX -0.03116 -0.00023 -0.17910 -0.06860 0.02866 94 2PY -0.13206 0.00054 -0.00543 0.14298 0.09010 95 2PZ -0.00021 0.20338 -0.00020 -0.00079 -0.00076 96 3S -0.53144 -0.00370 -0.59398 -0.06657 1.35258 97 3PX -0.13498 -0.00064 -0.27914 -0.20035 0.46379 98 3PY -0.33045 0.00112 0.03265 0.18067 0.41763 99 3PZ -0.00005 0.44944 -0.00087 -0.00114 -0.00317 100 4XX -0.00672 -0.00005 -0.01650 -0.00569 0.00254 101 4YY 0.00772 0.00002 0.02293 0.01472 -0.00931 102 4ZZ 0.00390 0.00007 0.00650 -0.00207 -0.01343 103 4XY -0.00534 0.00009 -0.00598 0.00315 0.00410 104 4XZ -0.00007 0.01857 0.00004 -0.00002 -0.00005 105 4YZ -0.00003 -0.00346 -0.00011 -0.00011 0.00002 106 14 H 1S 0.03562 -0.01346 0.03857 0.02123 -0.05920 107 2S 0.50948 -0.51430 0.30143 0.04348 -1.01332 108 3PX -0.00102 0.00181 -0.00618 -0.00278 0.00227 109 3PY -0.00066 -0.00189 0.00357 0.00658 -0.00343 110 3PZ 0.00323 -0.00215 0.00173 -0.00232 -0.00633 111 15 H 1S 0.03567 0.01388 0.03857 0.02106 -0.05950 112 2S 0.50462 0.52060 0.30006 0.04333 -1.01450 113 3PX -0.00100 -0.00182 -0.00620 -0.00278 0.00230 114 3PY -0.00071 0.00186 0.00354 0.00660 -0.00336 115 3PZ -0.00318 -0.00221 -0.00178 0.00222 0.00638 116 16 N 1S -0.10155 -0.00049 0.00724 -0.09087 0.00558 117 2S 0.17191 0.00084 -0.01472 0.14866 -0.01276 118 2PX 0.04444 -0.00023 -0.27819 0.08954 0.01923 119 2PY -0.15570 0.00074 -0.14170 -0.01878 -0.20700 120 2PZ -0.00030 0.27886 0.00078 -0.00018 0.00069 121 3S 1.37395 0.00655 -0.07306 1.27249 -0.04968 122 3PX 0.09564 -0.00062 -0.60470 0.21627 0.06039 123 3PY -0.27697 0.00179 -0.34528 -0.22665 -0.51899 124 3PZ -0.00092 0.59039 0.00215 0.00067 0.00157 125 4XX -0.00068 -0.00002 0.02417 -0.01924 0.00366 126 4YY -0.02002 0.00025 -0.00630 -0.02884 0.01999 127 4ZZ -0.03677 -0.00051 -0.01305 -0.00657 -0.02135 128 4XY -0.00845 -0.00004 0.03128 0.00631 -0.00395 129 4XZ 0.00005 0.00542 -0.00013 -0.00006 0.00010 130 4YZ -0.00028 0.03473 0.00002 0.00013 -0.00032 131 17 C 1S 0.00887 0.00006 0.02453 -0.00850 0.01491 132 2S -0.01836 -0.00016 -0.04677 -0.01207 0.02512 133 2PX -0.01081 -0.00013 -0.03566 0.10088 -0.04764 134 2PY -0.02885 -0.00097 -0.09699 -0.16146 0.06724 135 2PZ 0.00107 -0.12497 0.00078 0.00092 -0.00051 136 3S -0.12497 -0.00067 -0.32974 0.29344 -0.48169 137 3PX -0.07090 -0.00034 0.17424 -0.12008 0.43958 138 3PY 0.00833 -0.00160 -0.02869 -0.37041 0.27268 139 3PZ 0.00177 -0.26837 0.00055 0.00221 -0.00175 140 4XX 0.00297 0.00002 0.00343 0.00058 0.01270 141 4YY -0.00353 -0.00007 -0.00290 -0.00550 0.00601 142 4ZZ 0.00033 0.00005 -0.00464 0.00232 -0.00676 143 4XY -0.00013 -0.00003 0.00339 -0.01306 0.01259 144 4XZ 0.00003 -0.00419 -0.00002 0.00009 -0.00010 145 4YZ 0.00007 -0.00470 -0.00001 0.00006 -0.00010 146 18 N 1S -0.00121 0.00000 -0.01583 0.01385 -0.02289 147 2S 0.00457 -0.00001 0.04879 -0.01965 0.01772 148 2PX 0.01053 0.00007 0.04115 -0.10877 0.06494 149 2PY 0.00971 0.00090 0.01306 0.14185 -0.00547 150 2PZ -0.00091 0.11874 -0.00029 -0.00078 -0.00001 151 3S -0.00855 0.00007 0.21979 -0.34824 0.64680 152 3PX 0.00832 0.00011 0.06214 -0.22424 0.25904 153 3PY -0.00294 0.00118 0.09832 0.12313 0.08044 154 3PZ -0.00122 0.17862 -0.00086 -0.00059 -0.00062 155 4XX 0.00109 0.00000 0.00644 0.00334 -0.00594 156 4YY -0.00111 -0.00003 -0.00135 0.00023 -0.00612 157 4ZZ 0.00034 0.00001 0.00058 0.00494 -0.01207 158 4XY -0.00076 -0.00001 0.00423 -0.00592 0.00605 159 4XZ 0.00001 -0.00033 -0.00003 0.00004 -0.00005 160 4YZ 0.00002 -0.00168 0.00002 0.00003 -0.00005 36 37 38 39 40 V V V V V Eigenvalues -- -0.03694 -0.03557 -0.02098 -0.02024 -0.01672 1 1 C 1S -0.08716 0.00135 0.00330 0.05679 -0.01370 2 2S 0.09796 -0.00154 -0.00597 -0.10158 -0.00470 3 2PX 0.01802 -0.00046 -0.01401 -0.23290 -0.08918 4 2PY -0.05670 0.00164 -0.01142 -0.20016 0.13772 5 2PZ 0.00311 0.17564 0.17909 -0.00977 -0.00129 6 3S 1.53317 -0.02373 -0.04750 -0.83102 0.39426 7 3PX -0.08158 0.00012 -0.04092 -0.66469 -0.51025 8 3PY -0.38326 0.00860 -0.03338 -0.61644 0.56714 9 3PZ 0.00920 0.46660 0.78121 -0.04402 -0.00465 10 4XX -0.01951 0.00034 -0.00029 -0.00551 0.02269 11 4YY -0.00834 0.00010 0.00046 0.01295 -0.00160 12 4ZZ 0.00781 -0.00013 0.00156 0.02137 -0.02112 13 4XY 0.00442 -0.00005 -0.00052 -0.00870 -0.02508 14 4XZ 0.00014 0.01211 -0.00658 0.00042 0.00025 15 4YZ 0.00011 -0.00154 -0.03364 0.00207 -0.00011 16 2 H 1S 0.01106 -0.00892 0.12040 0.04854 -0.07601 17 2S -0.33390 0.46341 0.92231 0.79026 -0.57319 18 3PX 0.00131 -0.00655 0.00165 -0.00771 -0.00730 19 3PY -0.00626 0.00161 0.00697 0.00026 0.00391 20 3PZ -0.00080 -0.00311 0.00049 -0.00808 0.00442 21 3 H 1S 0.01161 0.00818 -0.11392 0.06274 -0.07573 22 2S -0.34775 -0.45316 -0.82266 0.89349 -0.57084 23 3PX 0.00154 0.00648 -0.00258 -0.00746 -0.00726 24 3PY -0.00630 -0.00143 -0.00687 0.00117 0.00390 25 3PZ 0.00077 -0.00311 0.00153 0.00790 -0.00447 26 4 H 1S -0.07311 0.00147 0.00142 0.02245 0.14248 27 2S -0.89604 0.01453 0.02596 0.46231 0.88711 28 3PX -0.00588 0.00010 -0.00016 -0.00236 0.00676 29 3PY 0.00101 0.00004 -0.00053 -0.00999 0.00206 30 3PZ 0.00006 0.00489 0.01008 -0.00054 0.00000 31 5 C 1S 0.04845 -0.10482 0.02733 -0.02598 -0.00609 32 2S -0.08239 0.15174 -0.05544 0.04601 0.01348 33 2PX 0.18223 0.02780 0.13999 0.02627 0.12033 34 2PY 0.08939 0.07853 0.04870 -0.02197 -0.11834 35 2PZ 0.01394 0.03346 -0.07089 0.13886 0.00428 36 3S -0.74041 1.71198 -0.39024 0.39952 0.07485 37 3PX 0.52498 0.14972 0.50984 0.33497 0.27766 38 3PY 0.17540 0.24783 0.22042 0.07657 -0.36915 39 3PZ 0.01493 -0.03412 -0.15255 0.52034 0.03630 40 4XX 0.00921 -0.00144 0.01518 0.00686 -0.01200 41 4YY 0.00005 -0.01469 -0.00348 -0.00803 -0.01004 42 4ZZ 0.00229 -0.00443 -0.00247 -0.01078 0.01592 43 4XY 0.00400 0.00486 0.02479 0.00655 0.00223 44 4XZ 0.01042 -0.00074 -0.00529 0.00719 0.00587 45 4YZ -0.00155 0.00846 0.00118 -0.01512 0.00549 46 6 H 1S 0.01373 0.00265 -0.00896 -0.08171 0.05657 47 2S 0.10305 -0.86095 0.14718 -0.76798 0.28401 48 3PX 0.00733 0.00035 0.00594 0.00703 0.00269 49 3PY -0.00144 -0.00525 0.00286 -0.00481 -0.00471 50 3PZ 0.00084 -0.00364 0.00040 -0.00127 0.00540 51 7 H 1S 0.02738 -0.00812 0.11199 0.04342 -0.03784 52 2S 0.97762 -0.39675 0.92185 0.16074 0.01048 53 3PX -0.00826 0.00198 -0.00516 0.00156 0.00005 54 3PY -0.00123 0.00380 -0.00304 0.00213 -0.00081 55 3PZ -0.00853 -0.00263 0.00080 0.00253 -0.00479 56 8 H 1S 0.00821 -0.05264 -0.05649 -0.01612 -0.04284 57 2S -0.01307 -0.68270 -0.23113 -0.34977 -0.65779 58 3PX 0.00298 -0.00003 0.00436 0.00222 -0.00360 59 3PY 0.00136 0.00609 0.00672 0.00479 0.00312 60 3PZ 0.00502 -0.00388 -0.00274 0.00982 0.00331 61 9 C 1S 0.05213 0.10294 -0.03021 -0.02252 -0.00649 62 2S -0.08767 -0.14859 0.06046 0.03908 0.01417 63 2PX 0.18140 -0.03391 -0.13502 0.04362 0.12137 64 2PY 0.08641 -0.08190 -0.05194 -0.01811 -0.11963 65 2PZ -0.01331 0.03498 -0.08684 -0.12878 -0.00307 66 3S -0.80084 -1.68289 0.43477 0.34924 0.08123 67 3PX 0.52051 -0.16753 -0.46490 0.39681 0.28175 68 3PY 0.16636 -0.25578 -0.21248 0.09415 -0.37380 69 3PZ -0.01667 -0.03040 -0.21263 -0.49765 -0.03182 70 4XX 0.00930 0.00106 -0.01424 0.00862 -0.01207 71 4YY 0.00060 0.01485 0.00256 -0.00809 -0.01018 72 4ZZ 0.00238 0.00421 0.00108 -0.01130 0.01602 73 4XY 0.00375 -0.00505 -0.02391 0.00939 0.00237 74 4XZ -0.01046 -0.00037 -0.00591 -0.00655 -0.00594 75 4YZ 0.00187 0.00824 0.00291 0.01485 -0.00515 76 10 H 1S 0.02779 0.00679 -0.10616 0.05665 -0.03755 77 2S 0.99263 0.36050 -0.89524 0.27096 0.01062 78 3PX -0.00833 -0.00167 0.00528 0.00095 0.00009 79 3PY -0.00128 -0.00379 0.00329 0.00169 -0.00081 80 3PZ 0.00843 -0.00286 0.00049 -0.00262 0.00479 81 11 H 1S 0.01370 -0.00301 -0.00079 -0.08199 0.05679 82 2S 0.13321 0.85807 -0.23752 -0.74191 0.28325 83 3PX 0.00732 -0.00059 -0.00505 0.00770 0.00274 84 3PY -0.00126 0.00525 -0.00342 -0.00442 -0.00481 85 3PZ -0.00094 -0.00368 0.00057 0.00129 -0.00533 86 12 H 1S 0.00985 0.05239 0.05432 -0.02304 -0.04384 87 2S 0.01030 0.67972 0.18641 -0.37842 -0.66841 88 3PX 0.00300 -0.00011 -0.00407 0.00272 -0.00364 89 3PY 0.00109 -0.00618 -0.00613 0.00545 0.00311 90 3PZ -0.00515 -0.00367 -0.00386 -0.00947 -0.00334 91 13 C 1S -0.00457 0.00042 0.00078 0.00881 0.07448 92 2S -0.02217 -0.00012 0.00215 0.04460 -0.13390 93 2PX 0.01136 0.00003 -0.00494 -0.09067 0.18785 94 2PY 0.14143 -0.00168 0.00197 0.05000 0.08793 95 2PZ 0.00145 0.12630 -0.18436 0.01041 -0.00062 96 3S 0.41242 -0.01278 -0.03429 -0.52210 -0.97760 97 3PX -0.45172 0.00943 0.01255 0.19872 0.58477 98 3PY 0.30102 -0.00314 0.03188 0.57991 0.39955 99 3PZ 0.00300 0.24696 -0.53266 0.02740 -0.00217 100 4XX -0.00991 0.00025 -0.00021 -0.00396 0.02755 101 4YY 0.00838 0.00009 0.00129 0.01750 0.00420 102 4ZZ -0.01012 -0.00006 -0.00078 -0.00902 -0.01868 103 4XY -0.00587 0.00008 -0.00003 0.00006 0.01890 104 4XZ -0.00015 -0.00961 -0.00945 0.00055 -0.00006 105 4YZ 0.00017 0.01863 0.01990 -0.00141 -0.00025 106 14 H 1S 0.00247 0.06268 0.06171 -0.01920 -0.02969 107 2S -0.22022 -0.17213 0.60725 -0.24705 0.10600 108 3PX -0.00245 -0.00624 -0.00486 0.00059 0.00795 109 3PY 0.00336 0.00313 0.00476 0.00664 0.00673 110 3PZ -0.00497 -0.00327 0.00181 -0.00394 -0.00287 111 15 H 1S 0.00042 -0.06280 -0.06357 -0.01167 -0.02931 112 2S -0.21291 0.18352 -0.63026 -0.17422 0.10746 113 3PX -0.00222 0.00635 0.00491 0.00000 0.00789 114 3PY 0.00333 -0.00325 -0.00387 0.00720 0.00680 115 3PZ 0.00480 -0.00340 0.00232 0.00361 0.00279 116 16 N 1S 0.00144 -0.00001 -0.00043 -0.00649 -0.01620 117 2S -0.00534 0.00012 0.00014 0.00145 0.02593 118 2PX -0.21968 0.00371 -0.01218 -0.20103 -0.08287 119 2PY -0.04538 -0.00073 -0.00668 -0.10545 -0.06582 120 2PZ -0.00480 -0.27534 -0.07031 0.00448 0.00015 121 3S -0.03774 0.00003 0.00906 0.14366 0.21587 122 3PX -0.71899 0.01191 -0.04333 -0.71098 -0.32327 123 3PY -0.10250 -0.00271 -0.02246 -0.34845 -0.27938 124 3PZ -0.01382 -0.77340 -0.24987 0.01569 0.00077 125 4XX 0.01130 -0.00023 0.00058 0.01100 -0.02327 126 4YY -0.01132 0.00007 -0.00118 -0.01870 0.03155 127 4ZZ -0.00269 0.00022 0.00019 0.00134 -0.01928 128 4XY 0.00144 0.00008 0.00044 0.00307 0.00948 129 4XZ 0.00010 0.00750 0.04093 -0.00249 -0.00018 130 4YZ -0.00024 -0.01716 -0.00444 0.00040 -0.00032 131 17 C 1S 0.01210 -0.00043 -0.00039 -0.00330 -0.08360 132 2S -0.06706 0.00145 0.00042 0.00505 0.10530 133 2PX -0.03219 0.00103 0.00182 0.02297 0.18328 134 2PY 0.00050 -0.00025 -0.00083 -0.01753 0.03245 135 2PZ -0.00042 -0.04511 0.03300 -0.00152 -0.00068 136 3S 0.23214 -0.00046 0.00933 0.08221 1.51934 137 3PX -0.58999 0.01179 0.03725 0.62917 0.23766 138 3PY -0.40251 0.00674 0.00957 0.14518 0.01974 139 3PZ 0.00048 -0.13352 0.20442 -0.01294 -0.00060 140 4XX -0.00194 0.00000 0.00064 0.01137 -0.01383 141 4YY 0.00588 -0.00006 0.00016 0.00253 0.00040 142 4ZZ -0.00358 0.00003 -0.00053 -0.00898 0.00398 143 4XY -0.01425 0.00020 0.00009 0.00277 -0.01758 144 4XZ 0.00005 -0.00286 0.00043 -0.00004 0.00012 145 4YZ 0.00002 0.00350 0.00038 -0.00011 0.00000 146 18 N 1S 0.02242 -0.00034 -0.00047 -0.01043 0.03521 147 2S -0.03605 0.00048 -0.00084 -0.00808 -0.08891 148 2PX -0.05447 0.00069 -0.00092 -0.00620 -0.13979 149 2PY 0.07612 -0.00112 0.00136 0.03114 -0.04034 150 2PZ 0.00067 0.07193 -0.09865 0.00550 0.00052 151 3S -0.67114 0.01168 0.02758 0.49848 -0.39816 152 3PX -0.23096 0.00369 0.00498 0.10335 -0.27234 153 3PY -0.07004 0.00165 0.00750 0.14239 -0.07842 154 3PZ 0.00172 0.08139 -0.10993 0.00531 0.00092 155 4XX -0.00367 0.00006 -0.00043 -0.00687 -0.00552 156 4YY 0.00805 -0.00013 -0.00036 -0.00571 0.00203 157 4ZZ 0.00381 -0.00007 -0.00040 -0.00776 0.00675 158 4XY -0.00722 0.00011 0.00001 0.00089 -0.00875 159 4XZ 0.00004 -0.00136 0.00147 -0.00009 0.00005 160 4YZ 0.00001 0.00166 -0.00401 0.00023 0.00003 41 42 43 44 45 V V V V V Eigenvalues -- 0.00410 0.01291 0.02381 0.03357 0.03897 1 1 C 1S 0.00011 0.03435 0.00000 0.00003 -0.00239 2 2S 0.00004 -0.02319 0.00008 -0.00011 -0.01290 3 2PX 0.00053 -0.01123 0.00053 0.00039 0.17425 4 2PY -0.00053 -0.00784 -0.00007 -0.00148 -0.25360 5 2PZ 0.06472 -0.00073 -0.05654 -0.28867 0.00127 6 3S -0.00224 -0.58778 -0.00026 -0.00039 0.13623 7 3PX 0.00326 0.31161 0.00247 0.00038 0.36657 8 3PY -0.00163 -0.14360 -0.00049 -0.00352 -0.65746 9 3PZ 0.44294 -0.00257 -0.25531 -0.71741 0.00210 10 4XX 0.00002 0.02443 0.00001 -0.00006 0.00109 11 4YY -0.00014 -0.01418 0.00005 0.00009 -0.00545 12 4ZZ 0.00016 0.00430 -0.00008 -0.00004 0.00265 13 4XY 0.00020 0.00444 0.00003 0.00001 0.00366 14 4XZ 0.01501 -0.00007 -0.00290 0.00369 -0.00004 15 4YZ -0.00380 0.00015 0.00552 0.00736 0.00011 16 2 H 1S 0.02309 -0.00779 -0.02658 -0.04427 0.01498 17 2S 0.37187 0.27467 -0.25341 -0.87072 0.46892 18 3PX -0.00488 0.00160 0.00226 -0.00235 0.00412 19 3PY 0.00176 -0.00360 -0.00513 -0.00537 -0.00203 20 3PZ 0.00105 -0.00309 -0.00215 0.00268 -0.00501 21 3 H 1S -0.02268 -0.00740 0.02646 0.04443 0.01550 22 2S -0.36496 0.28160 0.25219 0.87118 0.47280 23 3PX 0.00496 0.00154 -0.00221 0.00234 0.00411 24 3PY -0.00185 -0.00355 0.00512 0.00540 -0.00194 25 3PZ 0.00116 0.00313 -0.00224 0.00264 0.00503 26 4 H 1S -0.00048 0.01073 -0.00019 -0.00006 -0.04336 27 2S -0.00564 0.02696 -0.00118 0.00077 -1.07362 28 3PX 0.00001 0.00980 0.00000 -0.00001 -0.00516 29 3PY 0.00009 0.00490 0.00001 -0.00004 0.00445 30 3PZ 0.01050 -0.00008 -0.00001 -0.00511 -0.00007 31 5 C 1S 0.02176 -0.01110 -0.00475 0.00876 -0.00018 32 2S -0.04732 -0.00145 0.00093 -0.01546 -0.00260 33 2PX -0.14179 0.00645 -0.05659 0.21079 -0.12801 34 2PY 0.19094 -0.04701 0.19339 0.13855 0.00190 35 2PZ -0.14154 -0.10418 0.20390 0.02996 0.01162 36 3S -0.33805 0.26796 0.12068 -0.16072 0.00922 37 3PX -0.37952 0.08711 -0.24558 0.67755 -0.46016 38 3PY 0.70786 -0.23397 0.56048 0.42589 0.00067 39 3PZ -0.37382 -0.49909 0.57631 0.09774 0.05397 40 4XX 0.01837 -0.00708 0.00370 0.01126 -0.00206 41 4YY 0.00118 0.00656 -0.00095 -0.00234 -0.00052 42 4ZZ -0.00602 -0.00134 -0.00651 -0.00538 0.00068 43 4XY -0.01486 0.00123 -0.00697 0.00990 -0.00791 44 4XZ 0.00336 0.01201 -0.00127 0.00109 0.00166 45 4YZ 0.01054 0.01019 -0.00971 0.00097 -0.00065 46 6 H 1S 0.00357 0.05323 -0.07750 -0.02575 0.00199 47 2S 0.05159 0.54603 -1.12693 -0.45021 -0.00871 48 3PX -0.00411 0.00507 -0.00390 0.00842 -0.00048 49 3PY 0.00746 0.00308 -0.00335 0.00110 -0.00080 50 3PZ -0.00153 -0.00011 -0.00508 -0.00347 0.00067 51 7 H 1S 0.00552 -0.01927 -0.00842 0.08892 -0.04897 52 2S 0.08409 -0.22266 0.06144 1.15567 -0.55296 53 3PX -0.00489 0.00128 -0.00391 -0.00570 -0.00217 54 3PY 0.00782 -0.00134 0.00422 -0.00146 0.00684 55 3PZ -0.00551 -0.00986 0.00495 0.00172 -0.00023 56 8 H 1S 0.09638 -0.00174 0.05319 -0.02291 0.04156 57 2S 1.13531 -0.30177 0.72149 -0.26677 0.47611 58 3PX 0.00925 -0.00308 0.00400 0.00365 -0.00219 59 3PY 0.00012 -0.00348 -0.00007 0.00553 -0.00547 60 3PZ -0.00290 -0.00055 0.00596 -0.00029 0.00026 61 9 C 1S -0.02182 -0.01092 0.00475 -0.00873 -0.00025 62 2S 0.04714 -0.00181 -0.00099 0.01551 -0.00253 63 2PX 0.14087 0.00354 0.05594 -0.21105 -0.12828 64 2PY -0.19285 -0.04373 -0.19070 -0.13775 0.00238 65 2PZ -0.13755 0.10632 0.20671 0.03044 -0.01113 66 3S 0.34063 0.26493 -0.12056 0.15986 0.01011 67 3PX 0.37732 0.07875 0.24325 -0.67784 -0.45909 68 3PY -0.71399 -0.22072 -0.55303 -0.42316 0.00304 69 3PZ -0.35823 0.50637 0.58551 0.09806 -0.05184 70 4XX -0.01840 -0.00686 -0.00366 -0.01126 -0.00200 71 4YY -0.00083 0.00639 0.00079 0.00236 -0.00051 72 4ZZ 0.00574 -0.00123 0.00665 0.00536 0.00063 73 4XY 0.01484 0.00092 0.00698 -0.00986 -0.00789 74 4XZ 0.00302 -0.01208 -0.00135 0.00120 -0.00158 75 4YZ 0.01055 -0.01041 -0.00966 0.00106 0.00055 76 10 H 1S -0.00574 -0.01949 0.00852 -0.08875 -0.04856 77 2S -0.08976 -0.22547 -0.06129 -1.15416 -0.55097 78 3PX 0.00491 0.00122 0.00389 0.00570 -0.00216 79 3PY -0.00789 -0.00113 -0.00417 0.00147 0.00685 80 3PZ -0.00532 0.00994 0.00501 0.00167 0.00018 81 11 H 1S -0.00307 0.05338 0.07760 0.02542 0.00225 82 2S -0.04518 0.54717 1.12818 0.44648 -0.00771 83 3PX 0.00413 0.00499 0.00390 -0.00841 -0.00048 84 3PY -0.00740 0.00316 0.00332 -0.00115 -0.00077 85 3PZ -0.00140 0.00011 -0.00509 -0.00346 -0.00064 86 12 H 1S -0.09593 -0.00054 -0.05310 0.02287 0.04160 87 2S -1.13390 -0.28677 -0.72022 0.26799 0.47693 88 3PX -0.00927 -0.00298 -0.00401 -0.00364 -0.00215 89 3PY -0.00023 -0.00349 0.00013 -0.00551 -0.00544 90 3PZ -0.00289 0.00062 0.00598 -0.00026 -0.00017 91 13 C 1S 0.00006 0.02891 -0.00008 -0.00008 0.03651 92 2S 0.00018 0.00191 0.00016 0.00014 -0.10618 93 2PX -0.00208 -0.33940 -0.00034 0.00048 0.29845 94 2PY 0.00237 0.29542 -0.00222 0.00101 0.28642 95 2PZ 0.12248 -0.00229 -0.29230 0.21691 -0.00207 96 3S -0.00280 -0.76022 0.00136 0.00126 -0.18024 97 3PX -0.00460 -0.57142 -0.00201 0.00165 0.72362 98 3PY 0.00736 0.91035 -0.00691 0.00229 0.71996 99 3PZ 0.46127 -0.00781 -0.83399 0.54952 -0.00573 100 4XX -0.00009 -0.00565 -0.00003 0.00002 0.01760 101 4YY 0.00004 0.01752 0.00003 -0.00005 0.00192 102 4ZZ 0.00002 -0.01384 -0.00001 0.00004 -0.02085 103 4XY -0.00004 -0.00903 -0.00005 0.00007 0.01522 104 4XZ 0.00835 0.00003 -0.00152 0.00532 -0.00010 105 4YZ -0.00625 -0.00022 0.00432 -0.00183 -0.00019 106 14 H 1S -0.00719 -0.00729 0.03806 -0.01146 -0.04724 107 2S -0.42810 -0.28261 0.89522 -0.61008 -0.47639 108 3PX 0.00032 -0.01085 -0.00073 0.00420 0.00958 109 3PY -0.00429 0.00763 0.00704 -0.00251 0.00545 110 3PZ 0.00055 -0.00599 0.00087 -0.00347 -0.00816 111 15 H 1S 0.00725 -0.00717 -0.03785 0.01157 -0.04719 112 2S 0.42515 -0.28594 -0.89388 0.61007 -0.47791 113 3PX -0.00049 -0.01085 0.00070 -0.00414 0.00958 114 3PY 0.00437 0.00767 -0.00706 0.00244 0.00555 115 3PZ 0.00056 0.00590 0.00093 -0.00353 0.00808 116 16 N 1S -0.00019 -0.03996 0.00001 0.00003 -0.00932 117 2S 0.00031 0.06356 -0.00004 -0.00005 0.01788 118 2PX -0.00011 -0.09159 0.00044 0.00027 -0.01254 119 2PY 0.00069 0.34626 0.00095 -0.00123 0.00286 120 2PZ -0.27738 -0.00056 0.06584 -0.07891 0.00096 121 3S 0.00285 0.61465 0.00000 -0.00056 0.09866 122 3PX -0.00120 -0.43654 0.00147 0.00092 -0.08603 123 3PY 0.00202 0.93141 0.00271 -0.00308 -0.07260 124 3PZ -0.75513 -0.00133 0.15146 -0.18272 0.00294 125 4XX 0.00001 -0.01531 0.00003 0.00000 -0.00850 126 4YY -0.00013 -0.00474 -0.00001 -0.00001 0.00437 127 4ZZ 0.00000 -0.00399 -0.00002 0.00003 -0.00221 128 4XY 0.00001 0.02686 -0.00002 -0.00005 0.00478 129 4XZ -0.02095 -0.00005 -0.00002 -0.00158 -0.00004 130 4YZ -0.00310 0.00006 0.00277 -0.00079 -0.00006 131 17 C 1S 0.00021 0.00850 0.00016 -0.00002 -0.09638 132 2S -0.00026 0.00451 -0.00019 0.00020 0.11610 133 2PX 0.00031 0.13291 -0.00032 -0.00006 0.17151 134 2PY -0.00304 -0.28100 0.00039 -0.00016 0.03678 135 2PZ -0.21420 0.00278 0.05899 -0.09017 -0.00025 136 3S -0.00447 -0.35959 -0.00297 -0.00046 1.85604 137 3PX 0.00297 0.72299 -0.00137 -0.00013 0.12670 138 3PY -0.00358 -0.27735 0.00149 -0.00048 -0.08364 139 3PZ -0.27835 0.00288 0.27506 -0.23174 0.00074 140 4XX 0.00007 0.01116 0.00002 0.00003 -0.02568 141 4YY -0.00010 0.00535 0.00000 -0.00007 0.00506 142 4ZZ 0.00007 -0.01137 0.00001 0.00009 0.00954 143 4XY 0.00004 0.00546 -0.00001 0.00004 -0.02056 144 4XZ 0.00128 -0.00005 -0.00291 0.01030 0.00014 145 4YZ -0.01174 -0.00007 -0.00077 -0.00815 0.00004 146 18 N 1S -0.00015 -0.01938 -0.00004 0.00002 0.04384 147 2S 0.00030 0.02760 0.00011 -0.00020 -0.09529 148 2PX -0.00011 -0.06232 0.00018 -0.00001 -0.14828 149 2PY 0.00182 0.18587 -0.00044 0.00013 -0.08625 150 2PZ 0.11707 -0.00175 -0.07983 0.01431 0.00059 151 3S 0.00321 0.55699 0.00000 0.00061 -0.65910 152 3PX 0.00050 0.02946 0.00031 0.00042 -0.38158 153 3PY 0.00356 0.40945 -0.00091 0.00056 -0.12657 154 3PZ 0.19374 -0.00353 -0.13133 0.12377 0.00085 155 4XX 0.00006 0.00743 0.00001 -0.00004 -0.00173 156 4YY -0.00014 -0.01258 0.00000 -0.00008 0.00535 157 4ZZ 0.00004 -0.00665 -0.00001 0.00004 0.01165 158 4XY -0.00004 -0.00200 0.00001 0.00000 -0.00692 159 4XZ -0.00600 0.00004 0.00078 0.00177 0.00004 160 4YZ -0.00663 0.00007 0.00012 -0.00770 0.00006 46 47 48 49 50 V V V V V Eigenvalues -- 0.17190 0.27894 0.27957 0.28842 0.29389 1 1 C 1S -0.00633 -0.00228 0.00008 -0.00078 0.00003 2 2S -0.03161 -0.11818 0.00392 0.20571 -0.00352 3 2PX 0.26063 0.21602 -0.00879 -0.25752 0.00450 4 2PY -0.04799 0.21612 -0.00443 -0.44580 0.00688 5 2PZ 0.00064 0.01688 0.39971 0.00167 -0.15814 6 3S 0.55925 0.42105 -0.01366 -0.80327 0.01334 7 3PX 0.12060 -0.46475 0.01915 0.52863 -0.00916 8 3PY -0.11151 -0.30252 0.00476 0.86046 -0.01337 9 3PZ 0.00039 -0.02670 -0.63150 -0.00380 0.24339 10 4XX 0.02566 0.00932 -0.00069 0.03033 -0.00056 11 4YY 0.00083 -0.03142 0.00208 0.00137 -0.00017 12 4ZZ -0.02329 0.00649 -0.00083 -0.02156 0.00059 13 4XY -0.01703 -0.01083 0.00078 -0.04413 0.00096 14 4XZ 0.00023 0.00105 0.02329 0.00088 0.02535 15 4YZ -0.00015 0.00362 0.07782 0.00011 -0.01177 16 2 H 1S -0.08244 0.01533 -0.27038 -0.13620 0.04925 17 2S -0.13779 -0.06515 0.05084 0.05285 -0.00166 18 3PX -0.00717 -0.00181 -0.00203 -0.01270 -0.00949 19 3PY 0.00560 -0.00849 -0.00372 0.01165 -0.00487 20 3PZ 0.00596 0.00084 -0.01761 -0.00277 0.00654 21 3 H 1S -0.08217 0.03902 0.26944 -0.13434 -0.04460 22 2S -0.13716 -0.06996 -0.04579 0.05274 -0.00006 23 3PX -0.00709 -0.00164 0.00241 -0.01239 0.00994 24 3PY 0.00556 -0.00818 0.00414 0.01190 0.00450 25 3PZ -0.00604 -0.00229 -0.01760 0.00260 0.00646 26 4 H 1S 0.08075 0.03212 -0.00273 0.16890 -0.00299 27 2S -0.58767 0.01554 -0.00129 0.09460 -0.00141 28 3PX 0.00040 0.00917 -0.00033 -0.00338 0.00006 29 3PY 0.00855 0.00597 -0.00040 0.00567 -0.00004 30 3PZ -0.00004 -0.00099 -0.02209 -0.00001 0.01084 31 5 C 1S 0.01469 0.00351 0.00322 0.00017 0.00356 32 2S 0.02904 0.12353 0.16934 0.01792 0.12957 33 2PX -0.02998 0.00367 0.23847 0.24916 -0.29228 34 2PY 0.17629 -0.13387 0.30280 0.04426 0.28255 35 2PZ -0.04240 -0.44197 -0.25766 -0.04586 -0.19906 36 3S -0.47977 -0.48468 -0.67974 -0.09276 -0.42438 37 3PX 0.22279 -0.01722 -0.35265 -0.46889 0.43562 38 3PY -0.01790 0.13473 -0.56981 -0.01728 -0.50614 39 3PZ 0.11394 0.75645 0.50322 0.10327 0.38089 40 4XX 0.00199 0.04758 -0.01129 -0.00869 -0.00205 41 4YY 0.01350 0.01629 -0.00540 0.01244 -0.00455 42 4ZZ -0.00587 -0.04722 0.03465 -0.00140 0.02897 43 4XY 0.01379 -0.00596 -0.02813 -0.05635 0.04203 44 4XZ -0.00053 -0.00637 -0.00599 0.02294 0.01214 45 4YZ 0.00308 -0.04120 0.02174 -0.00070 0.00319 46 6 H 1S 0.01863 -0.29818 0.08729 -0.00388 0.05189 47 2S -0.03405 0.11712 0.06955 -0.02290 0.01457 48 3PX 0.00299 0.00009 -0.01134 -0.01334 0.01492 49 3PY 0.00410 0.01673 -0.00236 0.00293 -0.00255 50 3PZ -0.00628 0.00749 0.00422 -0.00242 0.00147 51 7 H 1S 0.05606 0.10910 -0.19197 -0.18034 0.07895 52 2S 0.39541 0.03332 0.09482 0.01230 0.03537 53 3PX 0.00307 -0.00372 -0.01458 -0.01361 0.01360 54 3PY -0.00791 0.01150 -0.00329 0.00334 -0.00420 55 3PZ -0.00043 0.01250 -0.00438 -0.00421 -0.01001 56 8 H 1S -0.03813 0.11593 0.02164 0.17809 -0.23286 57 2S 0.17402 0.01132 0.04544 0.05184 0.06916 58 3PX 0.00527 0.00608 -0.00587 -0.01056 0.01599 59 3PY -0.00553 0.01396 -0.00248 -0.00568 -0.00860 60 3PZ -0.00030 0.00832 -0.01270 0.00461 0.00219 61 9 C 1S 0.01457 0.00320 -0.00350 0.00001 -0.00352 62 2S 0.02879 0.10830 -0.18027 0.01173 -0.13048 63 2PX -0.02967 -0.01882 -0.24009 0.25588 0.28450 64 2PY 0.17626 -0.15485 -0.29447 0.03189 -0.28775 65 2PZ 0.03979 0.41957 -0.29389 0.03650 -0.19634 66 3S -0.47586 -0.42352 0.72201 -0.07065 0.42778 67 3PX 0.22292 0.01644 0.35695 -0.47866 -0.42115 68 3PY -0.01805 0.17558 0.56366 0.00472 0.51268 69 3PZ -0.11243 -0.71155 0.56431 -0.08607 0.37719 70 4XX 0.00207 0.04836 0.00721 -0.00851 0.00234 71 4YY 0.01341 0.01755 0.00407 0.01268 0.00417 72 4ZZ -0.00594 -0.05090 -0.03072 -0.00277 -0.02894 73 4XY 0.01382 -0.00347 0.02902 -0.05755 -0.04011 74 4XZ 0.00042 0.00612 -0.00647 -0.02199 0.01336 75 4YZ -0.00330 0.04201 0.01768 0.00071 0.00273 76 10 H 1S 0.05635 0.12569 0.18370 -0.18074 -0.07300 77 2S 0.39406 0.02491 -0.09764 0.01003 -0.03625 78 3PX 0.00302 -0.00236 0.01501 -0.01386 -0.01313 79 3PY -0.00790 0.01158 0.00221 0.00353 0.00407 80 3PZ 0.00049 -0.01294 -0.00331 0.00377 -0.01019 81 11 H 1S 0.01824 -0.30462 -0.06086 -0.00642 -0.05218 82 2S -0.03542 0.11067 -0.07927 -0.02421 -0.01324 83 3PX 0.00297 0.00114 0.01139 -0.01365 -0.01443 84 3PY 0.00418 0.01678 0.00087 0.00305 0.00247 85 3PZ 0.00628 -0.00729 0.00484 0.00243 0.00126 86 12 H 1S -0.03792 0.11329 -0.03355 0.18507 0.22748 87 2S 0.17281 0.00733 -0.04683 0.04869 -0.07102 88 3PX 0.00526 0.00662 0.00542 -0.01099 -0.01564 89 3PY -0.00550 0.01398 0.00119 -0.00539 0.00889 90 3PZ 0.00038 -0.00956 -0.01186 -0.00463 0.00217 91 13 C 1S 0.06843 -0.00612 0.00032 -0.01412 0.00027 92 2S 0.13884 -0.13879 0.00712 -0.17145 0.00241 93 2PX -0.21860 -0.16138 0.00855 -0.29959 0.00481 94 2PY -0.14821 0.28807 -0.01410 0.25987 -0.00186 95 2PZ 0.00085 -0.00050 0.03534 0.00197 0.20009 96 3S -3.68052 0.78311 -0.03885 0.81687 -0.01376 97 3PX 2.16168 0.28870 -0.01689 0.71660 -0.01079 98 3PY 1.13492 -0.68534 0.03327 -0.71033 0.00924 99 3PZ -0.00810 -0.00428 -0.19211 -0.00045 -0.24672 100 4XX 0.03422 0.02061 -0.00088 -0.01313 0.00023 101 4YY 0.01240 -0.04209 0.00224 -0.01507 0.00102 102 4ZZ -0.01047 0.00799 -0.00067 0.00698 -0.00093 103 4XY 0.01659 -0.01037 0.00034 -0.01627 0.00001 104 4XZ -0.00013 -0.00106 -0.02678 -0.00055 -0.03125 105 4YZ -0.00016 0.00139 0.02490 0.00156 0.07755 106 14 H 1S -0.03427 0.02581 0.05698 0.03625 0.20697 107 2S 0.18147 -0.01896 0.05852 -0.06783 -0.08043 108 3PX 0.00527 -0.00169 -0.01220 -0.00202 0.00021 109 3PY 0.01186 -0.01157 0.00445 -0.00838 0.01554 110 3PZ 0.00177 -0.00094 -0.00169 -0.00032 -0.01103 111 15 H 1S -0.03436 0.02086 -0.05951 0.02899 -0.20783 112 2S 0.18102 -0.02455 -0.05594 -0.06545 0.08185 113 3PX 0.00528 -0.00057 0.01226 -0.00189 -0.00018 114 3PY 0.01181 -0.01187 -0.00334 -0.00892 -0.01550 115 3PZ -0.00191 0.00096 -0.00173 0.00004 -0.01084 116 16 N 1S -0.00759 0.00165 -0.00015 0.01063 -0.00021 117 2S 0.00364 0.02832 -0.00076 -0.06610 0.00160 118 2PX 0.00730 -0.02644 0.00220 -0.16132 0.00276 119 2PY 0.05065 0.11116 -0.00568 -0.02871 0.00038 120 2PZ -0.00001 -0.00615 -0.12928 -0.00141 -0.03467 121 3S 0.24715 -0.18351 0.00687 0.08681 -0.00341 122 3PX -0.33719 0.07519 -0.00948 0.97105 -0.01610 123 3PY -0.18155 -0.66905 0.03542 -0.21950 0.00519 124 3PZ 0.00175 0.03532 0.72413 0.01176 0.31750 125 4XX -0.02533 -0.08392 0.00377 0.01107 -0.00014 126 4YY -0.00663 0.00043 -0.00095 -0.02100 -0.00041 127 4ZZ 0.03270 0.09474 -0.00330 0.00432 0.00078 128 4XY -0.00553 0.00827 -0.00092 0.10325 -0.00148 129 4XZ -0.00010 -0.00085 -0.01347 -0.00051 0.00879 130 4YZ 0.00014 -0.00384 -0.10224 -0.00162 -0.08218 131 17 C 1S -0.03488 -0.00254 0.00010 0.01343 -0.00031 132 2S 0.23719 0.05239 -0.00229 -0.09959 0.00162 133 2PX 0.14728 0.01473 -0.00006 -0.16652 0.00263 134 2PY 0.17968 -0.00163 -0.00218 0.26088 -0.00114 135 2PZ -0.00114 -0.00707 -0.13174 0.00499 0.47283 136 3S -0.87130 -0.09437 0.00563 -0.06755 0.00180 137 3PX 4.26160 -0.35380 0.01451 0.09992 0.00021 138 3PY 2.09709 -0.01935 0.00137 0.03029 -0.00176 139 3PZ -0.01459 0.00949 0.18288 -0.00346 -0.27248 140 4XX 0.04218 -0.01989 0.00094 -0.00588 -0.00007 141 4YY 0.00958 0.00119 -0.00006 -0.00517 0.00032 142 4ZZ -0.00773 0.01435 -0.00068 -0.00136 -0.00020 143 4XY 0.02034 0.01955 -0.00092 0.01683 -0.00037 144 4XZ -0.00017 0.00008 0.00383 -0.00038 -0.02015 145 4YZ -0.00013 0.00005 -0.00017 0.00036 0.02165 146 18 N 1S -0.09628 0.00388 -0.00011 -0.00727 0.00012 147 2S 0.02072 0.01221 -0.00062 -0.00113 0.00010 148 2PX -0.00870 0.00750 -0.00030 -0.00050 -0.00002 149 2PY 0.00754 0.00133 -0.00032 0.05202 -0.00082 150 2PZ -0.00010 -0.00126 -0.02455 -0.00013 0.02959 151 3S 4.30337 -0.24278 0.00893 0.15449 -0.00157 152 3PX 1.39992 -0.05687 0.00144 0.12350 -0.00201 153 3PY 0.73768 -0.06720 0.00294 -0.06391 0.00087 154 3PZ -0.00522 -0.00001 -0.01192 -0.00080 -0.07731 155 4XX -0.01785 0.00306 -0.00005 -0.02394 0.00046 156 4YY -0.03677 0.00258 -0.00025 0.01232 0.00007 157 4ZZ -0.05533 0.00685 -0.00021 -0.00402 -0.00018 158 4XY 0.02681 0.00084 -0.00017 0.01179 0.00007 159 4XZ -0.00018 -0.00041 -0.00735 0.00038 0.03134 160 4YZ -0.00015 -0.00030 -0.00640 0.00017 0.02190 51 52 53 54 55 V V V V V Eigenvalues -- 0.34990 0.36063 0.39365 0.41886 0.44263 1 1 C 1S 0.00842 -0.02457 0.00350 0.00005 0.01999 2 2S -0.00007 0.16594 -0.07272 -0.00009 -0.05556 3 2PX -0.05562 -0.60703 0.12022 0.00095 0.28729 4 2PY 0.21801 -0.09290 -0.18887 -0.00163 0.00060 5 2PZ -0.00114 -0.00066 0.00037 -0.35579 0.00078 6 3S 0.06091 -0.09553 0.61823 -0.00133 -0.34360 7 3PX 0.43247 1.21070 -0.36985 -0.00229 -0.79604 8 3PY -0.27807 0.06512 0.41457 0.00379 -0.03974 9 3PZ 0.00184 0.00173 -0.00152 0.87467 -0.00212 10 4XX -0.00421 -0.01092 0.03594 -0.00021 -0.02378 11 4YY -0.00342 -0.01848 0.02452 -0.00010 0.02256 12 4ZZ 0.02279 0.01888 -0.03401 0.00033 0.00850 13 4XY 0.04159 0.02357 0.03232 0.00014 -0.02308 14 4XZ -0.00032 -0.00012 0.00006 0.03912 0.00003 15 4YZ 0.00015 0.00025 -0.00029 -0.01708 -0.00002 16 2 H 1S 0.03026 -0.06596 -0.09396 0.07224 0.16333 17 2S -0.10041 -0.05003 -0.18445 0.28672 0.11009 18 3PX 0.00547 0.00478 0.00426 -0.01807 -0.00426 19 3PY -0.01305 -0.01303 0.01555 -0.00933 0.01280 20 3PZ 0.00018 -0.00090 0.00128 0.02247 -0.00845 21 3 H 1S 0.02994 -0.06598 -0.09386 -0.07138 0.16399 22 2S -0.10002 -0.04989 -0.18471 -0.28574 0.11069 23 3PX 0.00544 0.00482 0.00441 0.01796 -0.00428 24 3PY -0.01311 -0.01304 0.01559 0.00959 0.01294 25 3PZ -0.00002 0.00108 -0.00131 0.02248 0.00825 26 4 H 1S -0.20863 -0.27136 0.01408 0.00039 0.20743 27 2S -0.13690 -0.22319 0.13445 0.00019 0.36722 28 3PX 0.00791 0.01285 -0.00792 -0.00004 -0.00500 29 3PY -0.00271 -0.00358 0.01464 0.00006 -0.00146 30 3PZ 0.00004 0.00006 -0.00007 0.01978 -0.00006 31 5 C 1S 0.02119 -0.01331 -0.00262 -0.01744 0.00077 32 2S -0.19285 0.04715 0.02245 0.03218 -0.03774 33 2PX -0.02179 -0.03118 -0.03262 -0.08372 0.35526 34 2PY -0.35897 0.08326 -0.26413 -0.04355 -0.01698 35 2PZ 0.28885 -0.29635 -0.09022 -0.29327 -0.00644 36 3S 0.34320 -0.15855 -0.30313 0.50807 0.01222 37 3PX 0.12298 0.22328 -0.03044 0.05689 -0.87619 38 3PY 0.65730 -0.03076 0.61310 0.08622 0.06907 39 3PZ -0.47583 0.40660 0.26367 0.81898 0.04376 40 4XX 0.02652 0.02443 0.03051 -0.00553 0.00410 41 4YY -0.02316 -0.02699 -0.03715 -0.03130 -0.00702 42 4ZZ 0.00616 -0.02094 -0.01251 0.04142 -0.00670 43 4XY -0.00805 -0.00273 -0.00821 0.01050 -0.00116 44 4XZ 0.00816 0.01555 0.00361 0.00283 -0.02770 45 4YZ -0.01375 0.00689 0.02705 -0.03687 0.00480 46 6 H 1S -0.00355 -0.08200 0.03243 -0.20034 -0.00784 47 2S -0.02475 0.01685 -0.15073 -0.43010 -0.00610 48 3PX 0.00162 0.00634 0.00475 0.00864 -0.01275 49 3PY -0.00130 0.00107 0.00363 -0.01035 0.00000 50 3PZ 0.01054 0.00876 0.02545 0.02126 0.00104 51 7 H 1S 0.11750 0.03139 0.06503 -0.11387 -0.06261 52 2S 0.05669 0.15656 0.00826 -0.22088 -0.33273 53 3PX -0.00443 -0.00084 -0.00880 0.00759 -0.02306 54 3PY 0.01197 0.01076 0.03219 0.01959 -0.00761 55 3PZ -0.00159 -0.00643 -0.01840 0.00131 0.00528 56 8 H 1S 0.11667 0.00418 0.13317 -0.18715 0.06065 57 2S -0.01336 -0.04414 0.28534 -0.03334 0.34003 58 3PX 0.00511 0.00882 -0.00007 -0.00373 -0.01842 59 3PY 0.00896 0.00594 0.01266 0.01438 0.01415 60 3PZ 0.00636 0.00666 0.00464 0.00737 -0.00661 61 9 C 1S 0.02114 -0.01330 -0.00263 0.01750 0.00070 62 2S -0.19233 0.04711 0.02285 -0.03291 -0.03777 63 2PX -0.02151 -0.03156 -0.03324 0.08611 0.35491 64 2PY -0.36106 0.08658 -0.26224 0.04062 -0.01743 65 2PZ -0.28378 0.29454 0.09249 -0.29534 0.00882 66 3S 0.34205 -0.15871 -0.30575 -0.50602 0.01463 67 3PX 0.12161 0.22343 -0.02880 -0.06232 -0.87594 68 3PY 0.66054 -0.03534 0.60838 -0.07759 0.06989 69 3PZ 0.46690 -0.40370 -0.26877 0.82337 -0.04977 70 4XX 0.02642 0.02445 0.03038 0.00546 0.00393 71 4YY -0.02290 -0.02703 -0.03750 0.03064 -0.00722 72 4ZZ 0.00594 -0.02095 -0.01214 -0.04063 -0.00633 73 4XY -0.00812 -0.00294 -0.00827 -0.01026 -0.00081 74 4XZ -0.00803 -0.01539 -0.00343 0.00323 0.02774 75 4YZ 0.01406 -0.00688 -0.02689 -0.03780 -0.00474 76 10 H 1S 0.11707 0.03148 0.06480 0.11395 -0.06316 77 2S 0.05623 0.15652 0.01006 0.21897 -0.33357 78 3PX -0.00439 -0.00087 -0.00874 -0.00772 -0.02302 79 3PY 0.01195 0.01079 0.03231 -0.01975 -0.00758 80 3PZ 0.00148 0.00629 0.01805 0.00140 -0.00525 81 11 H 1S -0.00332 -0.08156 0.03306 0.20033 -0.00838 82 2S -0.02498 0.01727 -0.14973 0.43107 -0.00814 83 3PX 0.00168 0.00635 0.00476 -0.00876 -0.01272 84 3PY -0.00142 0.00101 0.00340 0.01058 0.00000 85 3PZ -0.01049 -0.00870 -0.02532 0.02128 -0.00117 86 12 H 1S 0.11605 0.00461 0.13338 0.18686 0.06009 87 2S -0.01252 -0.04381 0.28518 0.03388 0.34009 88 3PX 0.00511 0.00882 -0.00004 0.00365 -0.01845 89 3PY 0.00887 0.00582 0.01252 -0.01424 0.01427 90 3PZ -0.00644 -0.00670 -0.00477 0.00764 0.00640 91 13 C 1S 0.04740 0.01690 -0.01745 0.00001 -0.01025 92 2S -0.09673 0.08514 0.16972 0.00007 0.00646 93 2PX 0.07420 0.46056 -0.09394 -0.00024 0.39453 94 2PY 0.24890 -0.15297 -0.53456 0.00006 0.00644 95 2PZ -0.00174 0.00128 0.00401 0.01107 0.00043 96 3S -1.64960 -2.11101 0.12057 0.00009 -0.92032 97 3PX 0.80917 0.22063 -0.04768 0.00013 -0.37114 98 3PY 0.26138 1.01495 1.69040 -0.00049 0.50793 99 3PZ -0.00205 -0.00780 -0.01202 -0.03656 -0.00498 100 4XX -0.00791 -0.04465 -0.01676 0.00002 0.00836 101 4YY 0.01085 0.01959 0.04986 0.00019 0.00980 102 4ZZ 0.02264 0.00606 -0.03196 -0.00013 -0.02483 103 4XY -0.01447 0.02588 -0.01423 -0.00020 -0.03995 104 4XZ 0.00007 -0.00025 0.00011 -0.01402 0.00030 105 4YZ 0.00002 -0.00003 -0.00061 0.01339 -0.00026 106 14 H 1S 0.10138 0.02865 -0.20036 0.00357 -0.18601 107 2S 0.00213 -0.02027 -0.46596 -0.10670 -0.10874 108 3PX 0.00181 -0.00242 0.00197 -0.02267 -0.01535 109 3PY -0.00406 0.00544 0.02573 -0.00375 -0.00882 110 3PZ 0.00523 -0.00006 -0.00475 0.00272 -0.01701 111 15 H 1S 0.10177 0.02837 -0.20071 -0.00389 -0.18619 112 2S 0.00106 -0.02122 -0.46644 0.10652 -0.11019 113 3PX 0.00193 -0.00227 0.00196 0.02263 -0.01543 114 3PY -0.00410 0.00545 0.02580 0.00375 -0.00858 115 3PZ -0.00516 -0.00005 0.00435 0.00264 0.01704 116 16 N 1S -0.01996 0.02077 -0.00203 -0.00002 -0.00065 117 2S 0.30173 -0.43870 -0.09050 0.00056 -0.02354 118 2PX -0.01607 0.02161 0.29243 -0.00059 0.10478 119 2PY -0.09919 -0.02759 0.14385 0.00004 0.03797 120 2PZ 0.00095 0.00019 0.00008 0.06480 -0.00007 121 3S -1.05856 1.87276 0.51882 -0.00271 0.14928 122 3PX 0.00499 -0.29872 -0.74344 0.00197 0.15051 123 3PY 0.31964 0.23423 -0.62941 -0.00079 -0.06381 124 3PZ -0.00262 -0.00134 0.00176 -0.36260 0.00138 125 4XX 0.09086 0.00864 0.04858 0.00010 -0.00468 126 4YY 0.01772 -0.04142 -0.00960 -0.00074 0.00825 127 4ZZ -0.03353 -0.07107 -0.06789 0.00079 -0.00787 128 4XY 0.01381 0.02849 -0.03389 -0.00013 -0.07561 129 4XZ 0.00008 -0.00004 0.00025 -0.01193 0.00041 130 4YZ -0.00016 -0.00025 -0.00049 -0.07749 -0.00007 131 17 C 1S -0.04257 -0.04809 0.04138 0.00002 -0.01294 132 2S 0.05964 0.01964 -0.30906 -0.00046 -0.39833 133 2PX -0.16249 -0.03572 -0.26778 0.00003 -0.03396 134 2PY 0.39315 0.02954 0.18233 -0.00505 -0.16652 135 2PZ -0.00329 -0.00105 -0.00113 -0.65352 0.00143 136 3S -0.55858 -0.29708 1.68428 0.00069 -1.03074 137 3PX 2.42175 2.35373 -0.26845 0.00010 1.85940 138 3PY 0.76289 0.91170 -0.92741 0.00643 0.97215 139 3PZ -0.00501 -0.00522 0.00636 0.86770 -0.00705 140 4XX -0.04395 -0.03526 0.07979 -0.00008 -0.10670 141 4YY -0.00128 -0.01469 -0.01927 0.00024 -0.01647 142 4ZZ 0.01549 0.00462 -0.06074 -0.00026 -0.00689 143 4XY -0.03618 -0.05418 0.02588 0.00013 -0.06737 144 4XZ 0.00030 0.00039 -0.00020 0.00662 0.00052 145 4YZ 0.00013 0.00020 -0.00032 0.02253 0.00003 146 18 N 1S -0.03939 -0.03164 0.02427 -0.00001 -0.04991 147 2S 0.05564 0.05043 -0.04224 0.00015 0.21658 148 2PX -0.15784 -0.11846 0.11130 0.00014 -0.19859 149 2PY -0.00507 -0.08460 0.12439 -0.00139 -0.11601 150 2PZ 0.00001 0.00044 -0.00084 -0.16389 0.00052 151 3S 2.16181 2.01525 -1.17005 -0.00023 1.89468 152 3PX 0.82536 0.67439 -0.69177 -0.00018 1.04413 153 3PY 0.41746 0.46004 -0.23885 0.00030 0.59102 154 3PZ -0.00280 -0.00325 0.00164 0.01053 -0.00379 155 4XX 0.01365 0.03923 -0.05598 0.00005 0.09192 156 4YY 0.02197 0.00290 0.01303 -0.00025 0.02140 157 4ZZ -0.01756 -0.01467 0.01069 0.00028 0.01180 158 4XY 0.05136 0.03443 -0.02244 -0.00034 0.03331 159 4XZ -0.00040 -0.00030 0.00016 -0.04776 -0.00019 160 4YZ -0.00034 -0.00017 -0.00001 -0.01927 -0.00009 56 57 58 59 60 V V V V V Eigenvalues -- 0.47141 0.49043 0.51999 0.52642 0.54754 1 1 C 1S -0.02510 -0.00010 0.00097 -0.00766 0.00007 2 2S 0.04794 0.00008 0.00631 0.07464 -0.00004 3 2PX -0.06987 0.00059 0.00782 0.09409 -0.00032 4 2PY -0.29883 -0.00338 -0.07148 -0.22395 0.00137 5 2PZ 0.00223 -0.19814 0.00015 0.00154 0.36729 6 3S -0.02175 0.00054 0.15877 -0.38891 0.00134 7 3PX 0.44513 -0.00090 -0.17132 -0.26062 0.00031 8 3PY 0.96082 0.00981 0.18588 0.78162 -0.00455 9 3PZ -0.00690 0.56124 -0.00014 -0.00493 -1.11130 10 4XX -0.02423 -0.00008 0.00534 -0.10281 0.00042 11 4YY 0.00750 0.00004 0.00478 0.04547 -0.00061 12 4ZZ -0.02960 -0.00012 0.00660 0.03483 0.00042 13 4XY -0.01300 -0.00006 0.02015 0.03544 -0.00025 14 4XZ 0.00011 -0.00228 0.00003 -0.00051 -0.06940 15 4YZ -0.00018 -0.01332 0.00013 -0.00018 -0.07834 16 2 H 1S -0.20624 0.12637 0.00288 0.15056 0.21710 17 2S -0.31093 0.21478 -0.08743 -0.29788 -0.72884 18 3PX -0.00863 0.01690 0.00622 0.01907 0.04463 19 3PY 0.00716 0.00482 0.00202 0.02113 0.03202 20 3PZ 0.00725 0.01391 -0.00385 -0.00409 -0.02506 21 3 H 1S -0.20510 -0.12856 0.00378 0.14911 -0.21752 22 2S -0.30891 -0.21894 -0.08895 -0.29615 0.72775 23 3PX -0.00847 -0.01708 0.00645 0.01894 -0.04464 24 3PY 0.00711 -0.00445 0.00217 0.02106 -0.03219 25 3PZ -0.00744 0.01385 0.00388 0.00389 -0.02483 26 4 H 1S -0.08286 0.00015 -0.02849 -0.25805 0.00087 27 2S 0.06107 0.00154 0.14781 0.69321 0.00031 28 3PX -0.02638 -0.00020 -0.00897 -0.07125 0.00006 29 3PY 0.01172 0.00011 0.00114 -0.01873 0.00001 30 3PZ -0.00011 0.00458 0.00002 0.00002 -0.00775 31 5 C 1S 0.02237 -0.02305 -0.01080 -0.01195 -0.02488 32 2S -0.06911 0.00610 0.14425 0.10705 0.13467 33 2PX -0.00977 0.17722 -0.21640 0.13211 -0.18012 34 2PY -0.22826 0.01101 -0.06491 -0.10178 0.14315 35 2PZ 0.06421 -0.21933 -0.04870 -0.09692 0.10174 36 3S -0.15762 0.03184 -0.24741 -0.44955 -0.73323 37 3PX 0.11684 -0.33734 0.40561 -0.51169 0.40313 38 3PY 0.73785 -0.15490 0.07045 0.20887 -0.68687 39 3PZ -0.23385 0.79815 0.11576 0.41085 0.03099 40 4XX 0.02424 0.00741 -0.02874 -0.00246 0.00350 41 4YY 0.00134 -0.00818 0.00469 -0.04298 0.00307 42 4ZZ -0.00445 -0.05178 0.02138 0.01623 -0.07573 43 4XY 0.01856 -0.01690 -0.02649 0.04238 0.01318 44 4XZ -0.01033 -0.01522 0.00894 -0.04250 0.02345 45 4YZ -0.00014 -0.00599 0.00914 0.05384 0.02923 46 6 H 1S 0.03504 -0.31252 0.04154 0.13368 -0.10930 47 2S -0.08576 -0.22981 -0.10019 -0.27835 0.37259 48 3PX 0.00175 -0.01174 -0.00245 -0.01176 0.01568 49 3PY 0.02055 0.01579 -0.00185 -0.00867 0.00377 50 3PZ 0.00608 -0.02245 0.00735 0.02462 -0.04265 51 7 H 1S 0.26727 -0.13074 -0.14934 0.06930 0.04187 52 2S 0.34093 -0.13835 0.36029 -0.18928 0.00637 53 3PX 0.00259 0.00004 0.02634 -0.00334 0.01875 54 3PY -0.01679 -0.00020 0.01887 -0.00556 -0.00080 55 3PZ 0.02572 0.01443 -0.00764 0.01959 -0.01028 56 8 H 1S 0.09276 -0.03017 -0.00369 -0.24095 -0.06865 57 2S 0.25712 -0.08091 -0.10958 0.54234 -0.24703 58 3PX 0.00661 -0.01423 -0.00039 -0.01202 0.00271 59 3PY 0.01038 0.01674 -0.00868 0.04432 -0.01278 60 3PZ -0.00610 0.00029 0.00328 -0.04995 0.00798 61 9 C 1S 0.02214 0.02329 -0.01092 -0.01184 0.02492 62 2S -0.06887 -0.00597 0.14464 0.10615 -0.13452 63 2PX -0.00845 -0.17824 -0.21640 0.13173 0.17725 64 2PY -0.22928 -0.01621 -0.06298 -0.10162 -0.14232 65 2PZ -0.05875 -0.21937 0.04851 0.09893 0.10379 66 3S -0.15642 -0.03581 -0.25180 -0.44580 0.73307 67 3PX 0.11428 0.33987 0.40696 -0.50936 -0.39515 68 3PY 0.73972 0.17214 0.06361 0.20832 0.68837 69 3PZ 0.21589 0.79777 -0.11692 -0.41471 0.02289 70 4XX 0.02440 -0.00711 -0.02854 -0.00246 -0.00362 71 4YY 0.00110 0.00810 0.00464 -0.04419 -0.00242 72 4ZZ -0.00479 0.05184 0.02076 0.01771 0.07532 73 4XY 0.01837 0.01690 -0.02667 0.04292 -0.01337 74 4XZ 0.01030 -0.01569 -0.00881 0.04190 0.02297 75 4YZ 0.00025 -0.00538 -0.00907 -0.05273 0.03024 76 10 H 1S 0.26592 0.13348 -0.14932 0.06983 -0.04239 77 2S 0.33901 0.14381 0.36049 -0.18832 -0.00167 78 3PX 0.00261 0.00008 0.02642 -0.00332 -0.01860 79 3PY -0.01692 0.00031 0.01885 -0.00573 0.00095 80 3PZ -0.02564 0.01432 0.00745 -0.01955 -0.01011 81 11 H 1S 0.03137 0.31329 0.03975 0.13360 0.10975 82 2S -0.08888 0.22803 -0.09752 -0.28021 -0.37297 83 3PX 0.00167 0.01189 -0.00246 -0.01169 -0.01542 84 3PY 0.02060 -0.01578 -0.00184 -0.00897 -0.00424 85 3PZ -0.00618 -0.02236 -0.00694 -0.02473 -0.04269 86 12 H 1S 0.09252 0.03114 -0.00359 -0.24104 0.06997 87 2S 0.25578 0.08324 -0.11234 0.54284 0.24346 88 3PX 0.00651 0.01433 -0.00037 -0.01201 -0.00258 89 3PY 0.01065 -0.01667 -0.00874 0.04496 0.01260 90 3PZ 0.00597 0.00050 -0.00322 0.04934 0.00756 91 13 C 1S -0.00710 -0.00003 -0.00653 0.02827 -0.00004 92 2S -0.01741 -0.00050 -0.02770 -0.11534 0.00041 93 2PX -0.07402 0.00025 -0.02696 0.07091 0.00041 94 2PY 0.00680 -0.00174 -0.01426 -0.05701 0.00259 95 2PZ 0.00148 -0.35907 0.00067 0.00157 0.37550 96 3S 0.13619 0.00086 0.99839 1.47607 -0.00117 97 3PX 0.50266 0.00082 -0.50457 -0.05471 -0.00257 98 3PY -0.12731 0.00367 -0.37617 -0.51811 -0.00547 99 3PZ -0.00347 0.95914 0.00121 -0.00006 -1.01314 100 4XX 0.01942 0.00012 0.03593 0.07744 0.00000 101 4YY 0.00857 -0.00059 -0.01116 0.04758 -0.00125 102 4ZZ -0.02516 0.00050 -0.00972 -0.01088 0.00110 103 4XY -0.01816 0.00010 0.03575 -0.07089 0.00020 104 4XZ 0.00000 0.02491 -0.00030 0.00050 -0.00614 105 4YZ -0.00013 -0.04339 0.00026 -0.00059 -0.09883 106 14 H 1S -0.12909 -0.13496 0.04536 0.08852 -0.32663 107 2S -0.05911 -0.28952 0.07231 0.01090 0.75789 108 3PX -0.00217 0.03498 0.00877 -0.00657 0.01090 109 3PY -0.00933 -0.00535 0.00424 0.02293 -0.04351 110 3PZ -0.00557 0.02421 0.00025 0.01008 -0.02452 111 15 H 1S -0.13003 0.13468 0.04359 0.08932 0.32650 112 2S -0.06210 0.28951 0.07282 0.00695 -0.75808 113 3PX -0.00190 -0.03499 0.00897 -0.00672 -0.01079 114 3PY -0.00930 0.00546 0.00409 0.02293 0.04313 115 3PZ 0.00547 0.02414 -0.00039 -0.01059 -0.02502 116 16 N 1S -0.00076 -0.00001 0.00129 0.00117 -0.00002 117 2S 0.07513 0.00045 0.00288 -0.00884 0.00020 118 2PX -0.33789 -0.00068 0.05630 -0.54349 0.00233 119 2PY -0.24366 -0.00370 0.07437 0.50698 -0.00370 120 2PZ 0.00327 -0.48538 0.00191 -0.00476 -0.56121 121 3S -0.46048 -0.00246 -0.00508 0.16888 0.00022 122 3PX 0.73194 0.00208 -0.21992 1.36154 -0.00650 123 3PY 0.11750 0.00280 -0.21571 -1.24809 0.01061 124 3PZ -0.00232 0.58893 -0.00415 0.01234 1.64502 125 4XX 0.03723 0.00016 -0.01439 0.02586 -0.00006 126 4YY 0.00714 -0.00008 0.01727 0.01474 0.00060 127 4ZZ -0.02778 0.00003 -0.00080 -0.03388 -0.00046 128 4XY 0.00367 0.00002 0.01548 -0.06276 0.00017 129 4XZ 0.00016 -0.01004 -0.00005 0.00051 0.01156 130 4YZ -0.00009 -0.01403 -0.00025 -0.00032 0.04828 131 17 C 1S 0.00492 -0.00002 0.01841 -0.00906 0.00002 132 2S -0.15880 -0.00231 -0.55306 0.29612 -0.00092 133 2PX 0.31286 0.00196 0.54288 0.04249 0.00084 134 2PY -0.48327 0.00072 0.31129 0.13966 -0.00078 135 2PZ 0.00159 0.33825 -0.00256 -0.00110 -0.20242 136 3S -0.07449 -0.00538 -1.22309 -0.59934 -0.00092 137 3PX 0.08108 0.00191 -1.09093 -0.61347 -0.00150 138 3PY 0.91225 0.00038 -0.48961 -0.47112 0.00148 139 3PZ -0.00315 -0.71036 0.00461 0.00408 0.45149 140 4XX -0.03588 -0.00052 -0.02761 -0.01169 0.00003 141 4YY 0.00660 -0.00047 -0.03539 0.00808 0.00040 142 4ZZ -0.01330 0.00035 -0.02242 0.03954 -0.00058 143 4XY 0.03319 -0.00017 -0.01881 0.00642 0.00014 144 4XZ -0.00010 -0.01248 0.00010 0.00006 0.02878 145 4YZ -0.00007 -0.03211 0.00015 0.00025 0.04049 146 18 N 1S -0.01787 -0.00026 -0.05437 0.00717 -0.00007 147 2S 0.05107 0.00079 0.02650 -0.02155 0.00002 148 2PX 0.08154 -0.00063 -0.25591 -0.04696 -0.00026 149 2PY -0.19501 0.00056 0.00105 0.08999 -0.00145 150 2PZ 0.00008 0.27552 -0.00036 -0.00122 -0.19954 151 3S 0.46295 0.00619 0.24731 -0.34942 -0.00019 152 3PX 0.24769 0.00558 1.25086 -0.06450 0.00145 153 3PY 0.24755 0.00243 0.47153 -0.10742 0.00179 154 3PZ -0.00114 -0.10778 -0.00331 0.00119 0.12772 155 4XX 0.03428 0.00029 -0.05678 -0.00198 -0.00013 156 4YY -0.02807 0.00011 0.01925 -0.00202 0.00004 157 4ZZ 0.00769 0.00004 0.03784 0.00055 0.00008 158 4XY -0.03374 0.00004 -0.05588 0.00971 -0.00025 159 4XZ 0.00013 0.02014 0.00038 -0.00007 -0.01905 160 4YZ 0.00022 0.00824 0.00015 0.00001 -0.00034 61 62 63 64 65 V V V V V Eigenvalues -- 0.57853 0.58819 0.60939 0.61913 0.63648 1 1 C 1S -0.00865 -0.00227 0.00005 -0.00004 -0.04331 2 2S 0.21077 -0.05231 -0.00038 0.00007 -0.09899 3 2PX -0.13827 -0.21075 -0.00085 0.00013 -0.00879 4 2PY 0.21970 0.37733 0.00134 0.00169 0.28265 5 2PZ -0.00058 -0.00204 0.15564 0.48612 0.00091 6 3S -1.01511 0.20690 0.00145 -0.00052 0.31975 7 3PX 0.64240 0.63632 0.00192 0.00144 0.54417 8 3PY -0.57997 -1.25147 -0.00626 -0.00487 -0.51659 9 3PZ 0.00113 0.00651 -0.58654 -1.52350 -0.00574 10 4XX -0.02977 0.03872 0.00027 -0.00005 0.01636 11 4YY -0.05521 -0.05696 -0.00058 -0.00020 -0.04452 12 4ZZ 0.05459 0.01163 0.00037 0.00014 -0.07102 13 4XY -0.06301 -0.00206 -0.00003 -0.00013 -0.01884 14 4XZ -0.00009 -0.00008 -0.03321 -0.06642 -0.00023 15 4YZ 0.00055 0.00050 -0.03259 -0.02153 0.00017 16 2 H 1S 0.08469 0.02851 0.08740 -0.02966 -0.36092 17 2S 0.30503 0.36819 -0.43751 -0.77976 0.27265 18 3PX -0.01186 0.00734 0.01192 0.02318 -0.00391 19 3PY -0.03779 -0.02969 0.01778 0.01607 -0.02257 20 3PZ -0.00565 0.00324 -0.01047 -0.03661 0.03423 21 3 H 1S 0.08484 0.02914 -0.08637 0.02962 -0.35786 22 2S 0.30744 0.36852 0.43896 0.77679 0.27881 23 3PX -0.01216 0.00723 -0.01178 -0.02305 -0.00416 24 3PY -0.03778 -0.02968 -0.01812 -0.01645 -0.02301 25 3PZ 0.00588 -0.00295 -0.01016 -0.03647 -0.03429 26 4 H 1S 0.03209 -0.11720 -0.00035 -0.00119 -0.22596 27 2S -0.30642 -0.75026 -0.00140 0.00289 -0.58808 28 3PX 0.02532 0.04146 0.00016 -0.00013 -0.00128 29 3PY -0.00261 -0.01184 -0.00001 -0.00006 0.00158 30 3PZ -0.00005 0.00001 -0.00571 -0.02848 -0.00044 31 5 C 1S 0.00737 -0.00062 0.00136 0.00136 -0.03799 32 2S 0.25798 -0.16165 0.07072 -0.03343 -0.05991 33 2PX 0.17883 0.33373 -0.26015 -0.16184 0.04564 34 2PY -0.02045 0.05155 -0.07449 -0.48300 -0.05434 35 2PZ 0.01253 0.02208 -0.02346 -0.36750 0.11502 36 3S -0.27186 0.32603 -0.33687 0.12543 0.36824 37 3PX -0.82197 -0.87890 0.68677 0.56793 -0.21460 38 3PY 0.08851 -0.11862 0.00026 1.58205 -0.09939 39 3PZ -0.36599 0.06273 0.12501 1.11834 0.01829 40 4XX 0.00019 0.02207 -0.02710 0.00999 -0.03854 41 4YY 0.05123 -0.02791 0.03146 -0.08387 -0.03402 42 4ZZ 0.01165 -0.01594 -0.00383 0.07583 -0.00107 43 4XY 0.00089 0.03286 -0.08089 -0.00624 0.04412 44 4XZ -0.06419 -0.01744 0.01406 0.02061 -0.01880 45 4YZ -0.03212 0.00312 0.02171 0.02089 -0.02893 46 6 H 1S -0.05025 -0.03484 0.02424 -0.00076 -0.27676 47 2S 0.32806 0.01137 -0.07426 -1.23214 0.05119 48 3PX -0.03112 -0.00456 -0.01112 0.01170 0.00579 49 3PY 0.01479 -0.00735 0.01453 0.01299 -0.02002 50 3PZ -0.01823 0.00067 -0.00442 0.06836 -0.02024 51 7 H 1S 0.02560 0.06271 -0.22539 0.05023 -0.18484 52 2S -0.35306 -0.70754 0.74505 0.75960 -0.25539 53 3PX -0.00886 -0.04009 0.03326 0.01778 0.01613 54 3PY -0.01889 -0.00869 0.02147 0.04336 0.00323 55 3PZ 0.03774 0.00027 -0.00392 -0.00289 0.01283 56 8 H 1S 0.13826 -0.03962 0.14906 -0.02569 -0.41366 57 2S 0.41644 0.32017 -0.49894 0.40501 0.24995 58 3PX -0.02126 -0.01008 0.00389 0.00883 -0.02453 59 3PY -0.00416 0.02156 -0.02495 0.04098 0.02526 60 3PZ -0.00888 -0.01049 -0.00304 0.01071 -0.00937 61 9 C 1S 0.00749 -0.00057 -0.00128 -0.00141 -0.03793 62 2S 0.25784 -0.16047 -0.07175 0.03227 -0.05846 63 2PX 0.18057 0.33244 0.26259 0.16314 0.05221 64 2PY -0.02039 0.05003 0.07358 0.47913 -0.06040 65 2PZ -0.01231 -0.02131 -0.02304 -0.37268 -0.11150 66 3S -0.27096 0.32460 0.33798 -0.12289 0.36445 67 3PX -0.82723 -0.87623 -0.69254 -0.57088 -0.23690 68 3PY 0.09354 -0.11689 0.00333 -1.56927 -0.08900 69 3PZ 0.36581 -0.06319 0.12171 1.13465 -0.02333 70 4XX -0.00008 0.02122 0.02721 -0.01006 -0.04046 71 4YY 0.05203 -0.02758 -0.03119 0.08412 -0.03328 72 4ZZ 0.01146 -0.01507 0.00344 -0.07623 0.00032 73 4XY 0.00153 0.03249 0.08116 0.00661 0.04479 74 4XZ 0.06436 0.01718 0.01319 0.02063 0.01926 75 4YZ 0.03158 -0.00324 0.02214 0.01876 0.02794 76 10 H 1S 0.02550 0.05950 0.22621 -0.04973 -0.18958 77 2S -0.35451 -0.70103 -0.74823 -0.76036 -0.25765 78 3PX -0.00892 -0.03976 -0.03354 -0.01781 0.01629 79 3PY -0.01943 -0.00863 -0.02156 -0.04343 0.00262 80 3PZ -0.03759 -0.00020 -0.00365 -0.00238 -0.01294 81 11 H 1S -0.04936 -0.03215 -0.02306 0.00050 -0.26895 82 2S 0.32908 0.00798 0.07176 1.23174 0.03633 83 3PX -0.03128 -0.00474 0.01111 -0.01184 0.00517 84 3PY 0.01500 -0.00724 -0.01447 -0.01224 -0.01942 85 3PZ 0.01794 -0.00077 -0.00435 0.06844 0.01981 86 12 H 1S 0.13899 -0.03941 -0.14843 0.02509 -0.41631 87 2S 0.41793 0.31972 0.50210 -0.40556 0.27026 88 3PX -0.02135 -0.01028 -0.00395 -0.00884 -0.02569 89 3PY -0.00407 0.02142 0.02501 -0.04083 0.02550 90 3PZ 0.00899 0.01037 -0.00335 0.01116 0.00973 91 13 C 1S -0.00299 0.01733 0.00010 0.00001 -0.03036 92 2S 0.31571 -0.09268 -0.00063 0.00058 -0.00336 93 2PX 0.13059 -0.29557 -0.00070 -0.00010 -0.22104 94 2PY -0.16624 -0.24688 -0.00472 0.00225 0.08778 95 2PZ -0.00019 0.00300 -0.57629 0.21287 -0.00537 96 3S 0.12224 0.27165 0.00126 -0.00323 -0.52069 97 3PX -0.85736 1.02213 0.00291 0.00145 0.94644 98 3PY 0.39094 0.95765 0.01372 -0.00645 0.18887 99 3PZ 0.00017 -0.01016 1.51251 -0.63380 0.01307 100 4XX 0.08040 -0.04607 -0.00017 0.00010 -0.00493 101 4YY 0.00133 0.07194 0.00176 -0.00041 -0.01367 102 4ZZ -0.06402 -0.00737 -0.00149 0.00041 -0.04301 103 4XY 0.02859 0.02294 0.00066 -0.00008 -0.04908 104 4XZ -0.00029 -0.00038 0.06536 0.00566 0.00007 105 4YZ -0.00053 -0.00097 0.13161 -0.03415 0.00050 106 14 H 1S -0.21886 0.07137 0.32628 -0.03382 -0.29283 107 2S 0.21553 -0.44221 -1.15684 0.40897 0.05094 108 3PX 0.01753 0.01499 0.03802 0.00346 -0.00944 109 3PY 0.00981 0.03641 0.04106 -0.01006 -0.01374 110 3PZ -0.01836 0.00742 0.03671 -0.01523 -0.02054 111 15 H 1S -0.21844 0.07335 -0.32498 0.03323 -0.29465 112 2S 0.21687 -0.44882 1.15243 -0.40625 0.06959 113 3PX 0.01756 0.01527 -0.03781 -0.00354 -0.00902 114 3PY 0.01002 0.03656 -0.04029 0.00973 -0.01380 115 3PZ 0.01842 -0.00803 0.03715 -0.01527 0.02157 116 16 N 1S -0.00580 -0.00161 -0.00003 0.00001 0.01435 117 2S -0.01098 -0.00313 0.00032 -0.00020 -0.27783 118 2PX -0.24487 0.00884 0.00087 -0.00048 -0.16392 119 2PY -0.42200 0.11518 -0.00048 0.00057 0.00666 120 2PZ 0.00120 -0.00126 -0.15078 0.04557 -0.00058 121 3S 0.58107 -0.07338 -0.00054 -0.00024 0.05413 122 3PX 0.63924 -0.06361 -0.00234 0.00206 0.33954 123 3PY 1.17491 -0.20682 0.00010 -0.00155 -0.01486 124 3PZ -0.00368 0.00341 0.26891 -0.14287 0.00068 125 4XX -0.04968 0.01515 0.00013 0.00000 -0.04963 126 4YY 0.02817 -0.01426 0.00017 -0.00014 -0.01292 127 4ZZ 0.02589 -0.00828 -0.00024 0.00007 -0.03709 128 4XY -0.05149 0.01098 0.00006 -0.00001 -0.01039 129 4XZ 0.00030 0.00006 -0.00932 0.00520 -0.00006 130 4YZ -0.00003 0.00015 0.01764 -0.00659 -0.00005 131 17 C 1S 0.02474 0.01246 0.00003 -0.00001 0.00364 132 2S 0.35641 -0.26102 -0.00014 -0.00031 -0.54083 133 2PX 0.31885 0.13395 0.00086 -0.00042 -0.20592 134 2PY 0.20371 0.19789 0.00168 0.00020 -0.10214 135 2PZ -0.00117 -0.00151 0.16944 0.14524 -0.00134 136 3S -0.62399 1.27477 0.00215 0.00063 1.24520 137 3PX -1.07968 -0.01478 -0.00005 0.00240 0.81345 138 3PY -0.83659 -0.43979 -0.00562 0.00217 0.52636 139 3PZ 0.00491 0.00433 -0.70348 -0.06849 -0.00213 140 4XX 0.08644 0.03762 0.00018 -0.00015 -0.01797 141 4YY 0.00798 0.01439 -0.00004 -0.00020 -0.03290 142 4ZZ 0.00017 -0.04210 0.00000 0.00022 -0.01998 143 4XY 0.05598 0.05409 0.00014 0.00001 0.00023 144 4XZ -0.00046 -0.00044 0.00893 -0.00064 -0.00046 145 4YZ -0.00015 -0.00043 -0.01563 -0.01753 0.00030 146 18 N 1S -0.00483 -0.00653 -0.00003 0.00001 -0.00182 147 2S -0.06956 -0.00961 -0.00027 0.00024 0.01268 148 2PX 0.02403 0.29211 0.00105 0.00011 -0.14895 149 2PY 0.37366 -0.50906 -0.00561 0.00040 0.20307 150 2PZ -0.00129 0.00564 -0.57453 0.10526 0.00086 151 3S -0.54564 -0.40727 -0.00001 0.00149 0.25570 152 3PX -0.09373 -0.36582 -0.00085 0.00000 0.20991 153 3PY -0.35502 0.66836 0.00830 -0.00076 -0.26467 154 3PZ 0.00125 -0.00738 0.86072 -0.14176 -0.00115 155 4XX -0.07035 -0.05256 -0.00019 0.00017 -0.00184 156 4YY -0.02401 0.00110 -0.00019 0.00002 0.00969 157 4ZZ -0.00002 0.02653 0.00015 -0.00002 0.00871 158 4XY -0.04127 -0.04553 -0.00019 0.00020 0.00520 159 4XZ 0.00031 0.00032 0.00221 0.02176 -0.00021 160 4YZ 0.00019 0.00027 -0.01431 -0.00020 0.00001 66 67 68 69 70 V V V V V Eigenvalues -- 0.64203 0.66894 0.68197 0.68242 0.69547 1 1 C 1S 0.00048 0.01612 0.01410 -0.00073 -0.00002 2 2S 0.00022 -0.17148 -0.39623 0.01933 0.00020 3 2PX 0.00105 -0.24178 0.00244 0.00066 -0.00008 4 2PY -0.00388 0.30122 -0.02445 0.00016 0.00026 5 2PZ 0.21104 -0.00096 -0.01757 -0.36924 0.14093 6 3S -0.00076 0.18111 0.75546 -0.03663 0.00131 7 3PX -0.00686 0.58337 0.37704 -0.01790 -0.00086 8 3PY 0.00637 -0.74246 -0.26458 0.01258 -0.00139 9 3PZ -0.86814 0.00060 0.02362 0.42383 -0.38646 10 4XX -0.00048 0.08460 -0.05201 0.00275 0.00008 11 4YY 0.00107 0.01140 -0.08668 0.00577 -0.00066 12 4ZZ 0.00049 -0.08549 0.12983 -0.00815 0.00064 13 4XY 0.00041 -0.13070 0.04730 -0.00277 0.00032 14 4XZ -0.04966 0.00091 -0.00301 -0.05392 -0.00591 15 4YZ 0.06604 -0.00057 0.01027 0.19880 -0.08730 16 2 H 1S -0.22983 -0.11001 0.23289 -0.51254 0.21906 17 2S -0.19156 0.46688 -0.36174 0.89103 -0.54746 18 3PX 0.01562 -0.01781 0.01147 0.03384 -0.00128 19 3PY -0.00515 0.00836 -0.03671 -0.04844 0.01233 20 3PZ -0.01549 0.01842 -0.04705 0.02141 -0.01482 21 3 H 1S 0.23906 -0.10828 0.27733 0.48714 -0.21962 22 2S 0.17777 0.46987 -0.44204 -0.85060 0.54738 23 3PX -0.01534 -0.01777 0.00815 -0.03480 0.00140 24 3PY 0.00551 0.00820 -0.03168 0.05168 -0.01236 25 3PZ -0.01453 -0.01875 0.04927 0.01604 -0.01478 26 4 H 1S -0.00036 0.55363 -0.39916 0.01790 -0.00037 27 2S 0.01222 -1.34375 0.01466 -0.00129 0.00099 28 3PX -0.00022 0.04797 0.00316 -0.00007 -0.00011 29 3PY -0.00016 -0.04480 0.00500 -0.00055 0.00018 30 3PZ -0.05167 0.00016 -0.00265 -0.06077 0.03000 31 5 C 1S 0.00183 0.01006 -0.00989 0.00971 0.00620 32 2S -0.10310 0.00230 -0.28774 0.02317 -0.24653 33 2PX -0.28181 0.07820 -0.08390 0.03864 -0.13396 34 2PY 0.20747 -0.12932 -0.15911 -0.14578 -0.02268 35 2PZ 0.09199 -0.12294 -0.10428 -0.04921 -0.09955 36 3S 0.28986 -0.03709 0.63216 -0.41128 0.53641 37 3PX 1.06820 -0.32424 -0.01151 0.06497 0.51773 38 3PY -0.43351 0.34192 0.34593 0.01514 -0.25004 39 3PZ -0.21098 0.08419 0.17652 0.20909 0.07931 40 4XX 0.08691 -0.02508 -0.08952 -0.02132 -0.12076 41 4YY -0.01718 0.01557 0.01970 0.02343 0.06080 42 4ZZ -0.07155 0.03164 0.02442 0.00068 0.04953 43 4XY -0.00690 0.04838 -0.09132 0.10028 0.00304 44 4XZ 0.05410 -0.01675 -0.03958 0.04491 0.04431 45 4YZ -0.06611 0.02527 0.03536 0.05838 0.09742 46 6 H 1S -0.29862 0.20379 0.13167 0.19628 0.52987 47 2S 0.57789 -0.32762 -0.54818 -0.27874 -0.75231 48 3PX 0.03113 0.01343 -0.05062 0.03722 0.01705 49 3PY -0.01861 0.01743 0.02021 0.02578 0.03163 50 3PZ -0.02031 0.01860 0.02009 -0.00160 0.01631 51 7 H 1S 0.27982 0.10474 -0.43379 0.21850 -0.16225 52 2S 0.06157 -0.11180 0.55528 -0.14694 0.34371 53 3PX -0.00760 0.00106 0.03205 0.01683 0.03022 54 3PY 0.01523 -0.01917 -0.00351 -0.03716 -0.03638 55 3PZ -0.00972 0.01402 0.01458 -0.02999 -0.03921 56 8 H 1S 0.07967 -0.09047 0.14269 -0.32010 -0.17628 57 2S -0.88985 0.52249 -0.21432 0.46434 -0.25272 58 3PX 0.05513 -0.01772 -0.00889 -0.01234 -0.02087 59 3PY -0.00277 0.00103 -0.01746 0.01909 -0.04449 60 3PZ 0.03468 -0.01046 -0.01648 0.00409 -0.01654 61 9 C 1S -0.00123 0.01007 -0.01065 -0.00882 -0.00638 62 2S 0.10383 0.00265 -0.28970 0.00430 0.24792 63 2PX 0.27774 0.08118 -0.08913 -0.03053 0.13587 64 2PY -0.20606 -0.12807 -0.14212 0.15838 0.02111 65 2PZ 0.09747 0.12443 0.10059 -0.06026 -0.10100 66 3S -0.29767 -0.03863 0.67151 0.34857 -0.54089 67 3PX -1.05501 -0.33426 -0.01056 -0.06495 -0.51933 68 3PY 0.43478 0.34041 0.33865 -0.04326 0.25148 69 3PZ -0.22083 -0.08819 -0.15981 0.22284 0.07533 70 4XX -0.08680 -0.02525 -0.08658 0.02902 0.12076 71 4YY 0.01635 0.01517 0.01669 -0.02405 -0.05907 72 4ZZ 0.07327 0.03224 0.02468 -0.00372 -0.05161 73 4XY 0.00602 0.04888 -0.09981 -0.09113 -0.00254 74 4XZ 0.05316 0.01660 0.04394 0.04222 0.04463 75 4YZ -0.06628 -0.02514 -0.02948 0.06123 0.09778 76 10 H 1S -0.27929 0.10425 -0.44990 -0.17850 0.16229 77 2S -0.04771 -0.11716 0.56531 0.09635 -0.34472 78 3PX 0.00769 0.00089 0.03014 -0.01956 -0.03015 79 3PY -0.01520 -0.01949 0.00000 0.03711 0.03602 80 3PZ -0.00920 -0.01393 -0.01714 -0.02894 -0.03956 81 11 H 1S 0.30455 0.20443 0.11111 -0.20693 -0.53227 82 2S -0.58228 -0.32696 -0.51675 0.32603 0.75500 83 3PX -0.03150 0.01319 -0.05355 -0.03245 -0.01699 84 3PY 0.01873 0.01728 0.01737 -0.02753 -0.03162 85 3PZ -0.02110 -0.01871 -0.02050 0.00045 0.01686 86 12 H 1S -0.07101 -0.09064 0.17338 0.30473 0.17414 87 2S 0.87981 0.52787 -0.26335 -0.44055 0.25588 88 3PX -0.05458 -0.01805 -0.00731 0.01303 0.02077 89 3PY 0.00262 0.00120 -0.01897 -0.01723 0.04455 90 3PZ 0.03441 0.01064 0.01673 0.00284 -0.01716 91 13 C 1S 0.00025 0.00696 0.00195 -0.00013 -0.00004 92 2S 0.00022 -0.55218 -0.44760 0.02117 -0.00005 93 2PX 0.00204 -0.13949 -0.22970 0.01071 0.00000 94 2PY -0.00290 -0.39521 -0.16573 0.00691 -0.00247 95 2PZ -0.47171 0.00176 -0.00741 -0.19756 -0.38713 96 3S 0.00296 1.43697 0.33400 -0.01580 0.00071 97 3PX -0.00668 0.50168 1.33840 -0.06137 -0.00047 98 3PY 0.00459 0.65926 0.46054 -0.01893 0.00903 99 3PZ 1.42179 -0.00081 0.01948 0.54366 1.13904 100 4XX 0.00027 -0.10232 -0.03826 0.00181 -0.00019 101 4YY 0.00075 -0.00511 -0.00116 -0.00070 0.00005 102 4ZZ -0.00048 0.10322 -0.00904 0.00111 0.00008 103 4XY 0.00013 -0.01555 0.01979 -0.00085 -0.00020 104 4XZ -0.03759 -0.00006 0.00073 0.01827 -0.03017 105 4YZ 0.06417 0.00071 -0.00381 -0.07262 -0.01911 106 14 H 1S 0.07143 0.35763 -0.00509 -0.19568 -0.09130 107 2S -0.89600 -0.94727 -0.42517 0.08834 -0.50106 108 3PX -0.03006 -0.01259 0.01131 0.00925 -0.01601 109 3PY 0.01506 0.01097 0.01442 -0.01371 0.00707 110 3PZ 0.04086 0.05736 0.01342 0.01758 0.02801 111 15 H 1S -0.06741 0.35866 0.01429 0.19439 0.09095 112 2S 0.89832 -0.94499 -0.43671 -0.04632 0.49928 113 3PX 0.03016 -0.01231 0.01031 -0.01031 0.01611 114 3PY -0.01439 0.01022 0.01556 0.01257 -0.00659 115 3PZ 0.04084 -0.05733 -0.01206 0.01878 0.02822 116 16 N 1S -0.00012 -0.00146 0.00470 -0.00022 0.00001 117 2S 0.00247 0.12948 -0.00066 -0.00024 -0.00064 118 2PX 0.00172 -0.07806 0.00261 0.00009 0.00093 119 2PY 0.00134 -0.05541 -0.00783 -0.00019 0.00055 120 2PZ 0.03168 0.00054 -0.01001 -0.20352 -0.03732 121 3S -0.00143 -0.38494 -0.70686 0.03328 0.00130 122 3PX -0.00343 0.23558 0.10622 -0.00527 -0.00271 123 3PY -0.00481 0.03939 -0.08984 0.00533 -0.00231 124 3PZ -0.12221 -0.00065 0.02631 0.52088 0.02525 125 4XX 0.00059 -0.02821 -0.02495 0.00113 0.00018 126 4YY 0.00006 0.04953 0.00007 0.00053 -0.00016 127 4ZZ 0.00020 0.01968 -0.00039 -0.00060 -0.00027 128 4XY 0.00008 0.00744 0.01809 -0.00100 -0.00003 129 4XZ -0.00645 -0.00035 -0.00130 -0.02744 -0.00466 130 4YZ 0.00103 -0.00018 0.00179 0.03779 0.01704 131 17 C 1S -0.00005 -0.02324 0.00928 -0.00043 -0.00001 132 2S 0.00486 -0.06107 0.02817 -0.00116 -0.00056 133 2PX 0.00187 -0.09668 0.10304 -0.00493 -0.00053 134 2PY -0.00167 -0.19812 -0.33896 0.01643 -0.00118 135 2PZ -0.26599 0.00067 0.00648 0.08184 -0.25664 136 3S -0.01155 0.36039 0.39513 -0.01846 0.00011 137 3PX -0.00546 0.03940 0.66237 -0.03095 0.00062 138 3PY -0.00009 0.39130 1.29154 -0.06309 0.00005 139 3PZ 0.29317 -0.00219 -0.03065 -0.45310 0.22443 140 4XX 0.00000 -0.00583 0.05731 -0.00265 -0.00002 141 4YY 0.00053 -0.03204 -0.00602 0.00060 0.00010 142 4ZZ -0.00011 0.02991 -0.02878 0.00107 -0.00005 143 4XY -0.00025 -0.06872 -0.00605 0.00050 -0.00026 144 4XZ -0.05193 0.00041 0.00193 0.03679 -0.00723 145 4YZ 0.02391 0.00055 0.00094 0.02801 -0.00348 146 18 N 1S -0.00001 0.01176 -0.01024 0.00048 0.00001 147 2S 0.00022 -0.02101 0.04833 -0.00224 -0.00042 148 2PX 0.00160 -0.31551 0.01544 -0.00076 0.00017 149 2PY 0.00045 0.16310 0.16306 -0.00960 0.00165 150 2PZ 0.32953 0.00029 -0.01352 -0.26991 0.37730 151 3S -0.00067 -0.03749 0.67157 -0.03134 0.00049 152 3PX -0.00172 0.32237 0.20933 -0.00973 -0.00023 153 3PY -0.00081 -0.37289 -0.36180 0.02036 -0.00178 154 3PZ -0.46038 0.00081 0.02627 0.51128 -0.49072 155 4XX 0.00015 0.03489 0.00909 -0.00042 -0.00006 156 4YY -0.00006 0.01292 -0.00616 0.00025 -0.00012 157 4ZZ -0.00012 -0.00435 -0.02139 0.00105 0.00005 158 4XY -0.00016 0.03118 -0.00313 0.00005 -0.00009 159 4XZ -0.01952 -0.00025 -0.00088 -0.02077 -0.01232 160 4YZ 0.00325 -0.00017 -0.00039 -0.00411 -0.01132 71 72 73 74 75 V V V V V Eigenvalues -- 0.71478 0.72654 0.73283 0.74515 0.77623 1 1 C 1S -0.00939 0.00002 -0.00693 0.00358 -0.00032 2 2S 0.30162 0.00138 -0.24099 -1.21065 0.01038 3 2PX 0.28363 0.00048 0.11889 -0.20040 0.00493 4 2PY -0.36503 -0.00144 -0.22639 -0.31646 0.00149 5 2PZ 0.00249 -0.35319 -0.00021 0.00090 0.07769 6 3S -0.56016 -0.00183 0.33811 2.84802 -0.02897 7 3PX -0.48647 -0.00117 -0.18096 0.50303 -0.00876 8 3PY 0.39644 0.00177 0.69630 0.64263 -0.00537 9 3PZ -0.00273 0.75664 -0.00164 -0.00178 -0.21030 10 4XX 0.00059 0.00024 -0.08440 -0.09707 -0.00005 11 4YY -0.09986 0.00057 0.01671 -0.03802 -0.00033 12 4ZZ 0.10910 -0.00060 0.02438 0.05504 0.00029 13 4XY 0.08411 0.00015 0.01274 -0.04255 0.00129 14 4XZ -0.00058 0.02380 -0.00032 -0.00018 0.02856 15 4YZ 0.00147 0.09396 0.00066 0.00066 0.03385 16 2 H 1S 0.06767 -0.26303 0.08258 0.31195 -0.09590 17 2S -0.11184 0.79371 -0.47403 -1.18940 0.07212 18 3PX 0.00832 0.00651 -0.00616 -0.01199 -0.00051 19 3PY -0.03098 -0.01918 0.01056 0.02378 0.00060 20 3PZ -0.02971 0.02825 -0.01348 -0.06069 -0.00314 21 3 H 1S 0.06814 0.26317 0.08578 0.31298 0.09012 22 2S -0.11266 -0.79179 -0.48084 -1.19176 -0.05215 23 3PX 0.00831 -0.00652 -0.00634 -0.01236 0.00078 24 3PY -0.03067 0.01922 0.01088 0.02449 -0.00168 25 3PZ 0.03002 0.02808 0.01362 0.06042 -0.00385 26 4 H 1S -0.39987 -0.00063 -0.15413 0.18117 -0.00770 27 2S 0.97167 0.00027 0.54608 -0.70085 0.01812 28 3PX -0.01627 0.00008 -0.02170 0.02879 -0.00038 29 3PY 0.07297 0.00007 0.00991 -0.02364 0.00097 30 3PZ -0.00042 -0.00699 -0.00026 0.00012 0.00724 31 5 C 1S -0.01177 0.00387 -0.00554 -0.00737 -0.01872 32 2S 0.34142 -0.13994 0.05809 -0.53305 0.83284 33 2PX 0.27648 -0.41618 -0.07300 0.03321 -0.10109 34 2PY -0.17975 0.06302 0.27715 0.03745 -0.16355 35 2PZ -0.04227 -0.05465 0.26961 -0.09661 0.29842 36 3S -0.43928 0.39771 -0.11980 1.55552 -2.01565 37 3PX -0.26140 0.87959 -0.03919 0.06655 0.35775 38 3PY 0.26884 -0.09586 -0.56069 -0.16060 0.36517 39 3PZ -0.24695 0.09683 -0.55523 -0.04797 -0.75907 40 4XX -0.06230 -0.02330 0.07429 -0.02178 -0.07070 41 4YY 0.05420 0.02447 0.01636 0.00883 0.01290 42 4ZZ 0.02927 -0.00067 -0.09414 -0.01921 0.07698 43 4XY 0.09761 -0.14468 -0.02826 0.08325 -0.01164 44 4XZ 0.07075 0.00631 -0.04663 0.02730 0.02175 45 4YZ -0.03727 0.00684 -0.08880 -0.01116 -0.05077 46 6 H 1S -0.01856 0.05450 -0.48770 0.01993 -0.20894 47 2S 0.16024 -0.18664 1.20791 -0.23806 0.79933 48 3PX 0.04200 -0.02082 -0.01669 0.03128 0.00353 49 3PY 0.00147 0.00866 -0.03775 0.01330 -0.04061 50 3PZ -0.00807 0.00747 -0.03606 0.00971 -0.03265 51 7 H 1S 0.05020 -0.34800 0.08146 0.21312 -0.42095 52 2S -0.05358 0.92179 -0.37667 -0.70761 1.25476 53 3PX 0.01660 0.02791 -0.01278 -0.01702 0.06139 54 3PY -0.03457 0.02178 0.00889 -0.02159 0.00885 55 3PZ -0.02172 0.01197 0.02248 -0.01302 0.00567 56 8 H 1S -0.37100 0.42586 0.19101 -0.20221 -0.37764 57 2S 0.72209 -1.16513 -0.49981 -0.13118 0.78246 58 3PX -0.05445 0.03502 0.02360 -0.00312 -0.04175 59 3PY 0.01101 -0.03698 -0.00613 -0.01667 0.01826 60 3PZ 0.03869 -0.01678 -0.01100 0.01786 0.01859 61 9 C 1S -0.01171 -0.00385 -0.00555 -0.00743 0.01916 62 2S 0.34025 0.13978 0.05803 -0.53220 -0.85971 63 2PX 0.27508 0.41734 -0.06887 0.03295 0.10290 64 2PY -0.17968 -0.06581 0.27389 0.03841 0.17631 65 2PZ 0.04577 -0.05139 -0.27271 0.09622 0.30386 66 3S -0.43730 -0.39784 -0.11771 1.55408 2.08973 67 3PX -0.25862 -0.87982 -0.04808 0.06620 -0.36325 68 3PY 0.27187 0.10129 -0.55214 -0.15886 -0.39635 69 3PZ 0.24088 0.09027 0.56174 0.04952 -0.76421 70 4XX -0.06214 0.02304 0.07414 -0.02155 0.07095 71 4YY 0.05495 -0.02477 0.01801 0.00887 -0.01338 72 4ZZ 0.02832 0.00118 -0.09557 -0.01950 -0.07712 73 4XY 0.09640 0.14489 -0.02715 0.08274 0.01291 74 4XZ -0.07215 0.00424 0.04768 -0.02805 0.02179 75 4YZ 0.03685 0.00703 0.08740 0.01120 -0.05286 76 10 H 1S 0.04927 0.34753 0.08348 0.21238 0.43235 77 2S -0.05059 -0.91941 -0.38311 -0.70562 -1.29372 78 3PX 0.01663 -0.02788 -0.01298 -0.01700 -0.06301 79 3PY -0.03431 -0.02165 0.00848 -0.02137 -0.00980 80 3PZ 0.02219 0.01239 -0.02265 0.01306 0.00580 81 11 H 1S -0.01726 -0.05186 -0.48784 0.01897 0.21812 82 2S 0.15669 0.17990 1.20705 -0.23773 -0.81945 83 3PX 0.04197 0.02095 -0.01678 0.03124 -0.00299 84 3PY 0.00169 -0.00845 -0.03734 0.01311 0.04140 85 3PZ 0.00806 0.00737 0.03640 -0.00979 -0.03384 86 12 H 1S -0.36996 -0.42732 0.18864 -0.20175 0.38462 87 2S 0.71864 1.16865 -0.49225 -0.13118 -0.80944 88 3PX -0.05430 -0.03508 0.02331 -0.00308 0.04281 89 3PY 0.01049 0.03697 -0.00583 -0.01683 -0.01917 90 3PZ -0.03881 -0.01744 0.01104 -0.01766 0.01913 91 13 C 1S 0.02012 0.00009 -0.01399 -0.00411 -0.00015 92 2S -0.16269 0.00191 -0.59857 -0.01065 0.00233 93 2PX -0.07751 0.00051 -0.08241 -0.02187 -0.00250 94 2PY -0.08922 0.00361 -0.43132 0.13071 -0.00028 95 2PZ 0.00098 0.26791 0.00369 -0.00103 -0.04805 96 3S -0.24390 -0.01008 2.27309 -0.25644 -0.00390 97 3PX -0.55348 0.00122 -0.21921 -0.48853 -0.00062 98 3PY 0.54037 -0.00537 0.70376 -0.16740 0.00058 99 3PZ -0.00462 -0.45341 -0.00706 0.00126 0.33176 100 4XX -0.07158 0.00021 -0.07249 0.03359 -0.00041 101 4YY -0.03034 -0.00127 0.01726 -0.05211 -0.00003 102 4ZZ 0.08933 0.00108 0.03115 -0.00920 0.00045 103 4XY 0.08235 0.00000 -0.02266 0.00249 -0.00051 104 4XZ -0.00057 -0.02674 0.00037 0.00002 -0.02973 105 4YZ 0.00084 -0.10876 -0.00025 0.00024 -0.01874 106 14 H 1S 0.22245 -0.29822 0.20513 -0.15620 -0.03909 107 2S -0.39511 0.72069 -0.94754 0.37223 -0.12874 108 3PX 0.02170 -0.01829 0.00183 -0.00426 -0.00921 109 3PY -0.01329 -0.01226 0.02366 -0.01495 -0.00609 110 3PZ 0.02891 -0.02041 0.03421 -0.00827 0.01122 111 15 H 1S 0.22252 0.29671 0.20672 -0.15575 0.03805 112 2S -0.39625 -0.71338 -0.95289 0.37114 0.13265 113 3PX 0.02169 0.01833 0.00164 -0.00431 0.00919 114 3PY -0.01361 0.01180 0.02335 -0.01485 0.00614 115 3PZ -0.02878 -0.02031 -0.03468 0.00841 0.01140 116 16 N 1S -0.00156 -0.00002 0.00186 0.00455 0.00003 117 2S -0.02632 -0.00006 -0.02226 -0.02023 0.00044 118 2PX 0.26209 0.00104 -0.17476 -0.01231 -0.00083 119 2PY -0.32171 0.00032 -0.03301 -0.20284 -0.00125 120 2PZ 0.00241 0.03437 -0.00061 0.00108 0.08456 121 3S 0.23590 0.00046 -0.06248 -0.35309 -0.00207 122 3PX -0.79590 -0.00245 0.47557 -0.11469 0.00162 123 3PY 0.99804 -0.00101 0.06646 0.74420 0.00513 124 3PZ -0.00723 -0.15122 0.00233 -0.00412 -0.29758 125 4XX -0.03335 0.00012 0.03357 -0.04020 0.00064 126 4YY -0.04274 0.00053 -0.12424 -0.00725 -0.00103 127 4ZZ 0.06866 -0.00072 0.07883 0.03051 0.00058 128 4XY 0.06442 -0.00050 -0.05093 -0.03026 -0.00029 129 4XZ -0.00041 -0.13737 -0.00034 0.00003 -0.04798 130 4YZ 0.00072 0.01252 0.00146 0.00028 -0.05475 131 17 C 1S 0.00290 0.00009 -0.01864 0.00988 -0.00024 132 2S 0.07640 0.00006 -0.08544 -0.23597 -0.00564 133 2PX 0.01040 0.00113 -0.13051 -0.02198 -0.00262 134 2PY 0.00140 0.00059 -0.01757 0.22750 0.00092 135 2PZ 0.00002 0.06787 0.00085 -0.00143 0.02913 136 3S -0.19670 -0.00106 0.06294 0.19602 0.01345 137 3PX -0.14123 0.00328 -0.41260 -0.24332 -0.00433 138 3PY -0.10714 0.00260 -0.52983 -0.68818 -0.00741 139 3PZ 0.00071 -0.09448 0.00291 0.00428 -0.16362 140 4XX 0.03205 0.00024 -0.04338 -0.01522 -0.00045 141 4YY 0.00171 0.00026 -0.00374 -0.01984 -0.00101 142 4ZZ -0.00246 -0.00043 0.01850 0.00752 0.00082 143 4XY -0.03310 0.00031 -0.03898 0.03832 -0.00014 144 4XZ 0.00027 0.01896 0.00023 -0.00021 0.02230 145 4YZ 0.00000 0.01663 0.00022 0.00025 -0.03905 146 18 N 1S 0.00159 -0.00012 0.01428 -0.00294 0.00024 147 2S -0.01146 -0.00021 -0.04474 -0.01984 -0.00169 148 2PX -0.01520 0.00138 -0.18788 0.05848 -0.00372 149 2PY -0.01203 0.00054 -0.00821 0.07652 0.00283 150 2PZ -0.00023 0.08185 -0.00021 -0.00079 0.16300 151 3S -0.05764 0.00480 -0.48288 -0.33883 -0.00814 152 3PX 0.00453 0.00035 0.01941 -0.12642 0.00134 153 3PY -0.01465 0.00030 -0.00314 0.03622 -0.00440 154 3PZ 0.00055 -0.07035 0.00046 0.00033 -0.16557 155 4XX -0.00143 -0.00028 0.02714 -0.04514 -0.00031 156 4YY 0.00530 -0.00016 0.00399 -0.00201 -0.00012 157 4ZZ -0.00734 -0.00004 0.00452 0.02791 0.00065 158 4XY 0.00371 -0.00016 0.01457 -0.01946 0.00031 159 4XZ -0.00005 0.01004 -0.00004 0.00009 0.02162 160 4YZ -0.00009 -0.00744 0.00003 0.00027 -0.02816 76 77 78 79 80 V V V V V Eigenvalues -- 0.77824 0.80150 0.81859 0.82387 0.99769 1 1 C 1S -0.01849 -0.01054 -0.01539 0.00004 0.00954 2 2S 0.59276 -0.01453 0.10225 -0.00119 0.15405 3 2PX 0.32697 0.21810 0.12634 0.00024 0.04698 4 2PY 0.06340 0.01784 0.03344 -0.00170 -0.03931 5 2PZ -0.00143 0.00176 -0.00196 -0.29704 0.00051 6 3S -1.86461 -0.75480 -0.17560 0.00016 -0.63030 7 3PX -0.49620 -0.18628 -0.54564 0.00281 0.21286 8 3PY -0.18212 0.51350 0.02073 0.00240 -0.07787 9 3PZ 0.00424 -0.00460 -0.00013 0.14796 0.00023 10 4XX -0.01084 -0.05602 0.02526 0.00018 0.13554 11 4YY -0.04367 0.03713 0.03539 0.00038 -0.24189 12 4ZZ 0.03760 -0.03936 -0.07758 -0.00076 0.11579 13 4XY 0.05031 -0.06518 0.02182 -0.00138 -0.09060 14 4XZ -0.00085 0.00114 -0.00096 -0.15118 0.00102 15 4YZ -0.00008 -0.00069 -0.00021 0.06381 0.00198 16 2 H 1S -0.17219 -0.19308 -0.22168 -0.16891 0.09056 17 2S 0.59919 0.16358 0.32064 0.26567 0.08625 18 3PX 0.00194 -0.02013 0.00876 0.05374 -0.00330 19 3PY -0.03330 0.01023 0.01561 -0.01457 -0.06913 20 3PZ 0.02038 0.02190 0.02868 0.02453 -0.05318 21 3 H 1S -0.17579 -0.19378 -0.21964 0.16995 0.09022 22 2S 0.60168 0.16558 0.31803 -0.26869 0.08725 23 3PX 0.00203 -0.01956 0.00821 -0.05409 -0.00310 24 3PY -0.03346 0.00981 0.01550 0.01466 -0.06861 25 3PZ -0.01989 -0.02228 -0.02850 0.02442 0.05383 26 4 H 1S -0.42243 0.13476 -0.02547 0.00124 -0.07725 27 2S 1.07255 0.23212 0.30385 -0.00251 0.02016 28 3PX -0.02339 -0.02873 -0.01561 0.00016 0.03275 29 3PY 0.05494 -0.00623 0.00723 -0.00043 0.05924 30 3PZ -0.00044 0.00032 -0.00056 -0.06664 -0.00008 31 5 C 1S 0.00972 -0.02297 -0.00800 0.00681 0.00959 32 2S -0.74068 -0.18576 -0.45244 0.16748 0.23538 33 2PX 0.01431 -0.20032 0.10168 -0.02883 -0.08669 34 2PY 0.22570 -0.17185 0.04252 -0.18345 0.10264 35 2PZ -0.23433 -0.10567 0.03859 0.05809 -0.00465 36 3S 2.18529 0.86793 0.94033 -1.25356 -0.36440 37 3PX -0.16069 0.23673 -0.16265 -0.27527 0.14458 38 3PY -0.58460 0.26756 -0.08045 -0.13654 -0.13470 39 3PZ 0.20263 -0.06687 0.07960 0.24440 -0.05569 40 4XX -0.01755 -0.10797 0.02694 -0.00062 0.07516 41 4YY 0.03867 0.06021 -0.04404 0.03095 -0.20411 42 4ZZ -0.02904 0.01192 -0.02779 -0.04892 0.16036 43 4XY 0.01847 -0.03350 0.00453 0.00263 -0.02853 44 4XZ -0.00970 -0.03854 0.02652 -0.04278 0.00068 45 4YZ 0.03412 -0.00871 0.00468 0.07798 0.01436 46 6 H 1S 0.28270 0.00854 -0.08458 0.07713 0.01191 47 2S -0.61991 -0.34239 -0.14490 0.12748 0.14292 48 3PX 0.00744 -0.01196 0.01218 -0.01176 0.01010 49 3PY 0.04039 0.02741 -0.00297 0.02572 -0.07064 50 3PZ 0.01889 -0.00091 0.00322 -0.01509 0.03624 51 7 H 1S 0.24178 -0.34209 0.06692 -0.08292 0.04882 52 2S -1.00785 0.33982 -0.40050 0.03550 0.05417 53 3PX -0.03514 0.03613 -0.01994 0.00586 -0.03782 54 3PY -0.03212 -0.00460 0.00086 0.02479 0.06754 55 3PZ 0.00245 0.01931 -0.00638 -0.00035 -0.00068 56 8 H 1S 0.19356 -0.10478 -0.00531 0.08209 0.05612 57 2S -0.77992 -0.12378 -0.19630 0.26357 -0.05649 58 3PX 0.02353 -0.02624 0.01410 -0.02180 0.04983 59 3PY -0.04056 -0.02982 0.00958 -0.00792 0.03779 60 3PZ -0.01009 -0.00734 0.00544 -0.02874 -0.00176 61 9 C 1S 0.00910 -0.02285 -0.00819 -0.00689 0.00961 62 2S -0.71018 -0.19007 -0.45200 -0.16219 0.23573 63 2PX 0.01097 -0.19955 0.10141 0.02579 -0.08685 64 2PY 0.22185 -0.17076 0.04403 0.18139 0.10283 65 2PZ 0.22173 0.10836 -0.03925 0.05726 0.00366 66 3S 2.11148 0.87142 0.95060 1.24584 -0.36426 67 3PX -0.14915 0.22959 -0.15678 0.28091 0.14331 68 3PY -0.56957 0.26364 -0.07833 0.14400 -0.13300 69 3PZ -0.17097 0.05812 -0.07251 0.24567 0.05666 70 4XX -0.01980 -0.10775 0.02664 -0.00046 0.07541 71 4YY 0.03822 0.06060 -0.04453 -0.02836 -0.20443 72 4ZZ -0.02551 0.01088 -0.02681 0.04779 0.16045 73 4XY 0.01828 -0.03260 0.00388 -0.00351 -0.02849 74 4XZ 0.00893 0.03923 -0.02696 -0.04238 0.00049 75 4YZ -0.03287 0.00700 -0.00325 0.07911 -0.00937 76 10 H 1S 0.22746 -0.33976 0.06549 0.07905 0.04925 77 2S -0.96196 0.32953 -0.39486 -0.02485 0.05340 78 3PX -0.03300 0.03585 -0.01980 -0.00519 -0.03778 79 3PY -0.03178 -0.00482 0.00069 -0.02486 0.06761 80 3PZ -0.00254 -0.01914 0.00624 -0.00031 -0.00063 81 11 H 1S 0.27422 0.01017 -0.08611 -0.07578 0.01119 82 2S -0.59175 -0.34543 -0.14373 -0.12858 0.14313 83 3PX 0.00748 -0.01212 0.01229 0.01169 0.00979 84 3PY 0.03871 0.02787 -0.00356 -0.02567 -0.07094 85 3PZ -0.01826 0.00051 -0.00328 -0.01469 -0.03538 86 12 H 1S 0.18052 -0.10210 -0.00751 -0.08400 0.05716 87 2S -0.74942 -0.12542 -0.19807 -0.26060 -0.05634 88 3PX 0.02204 -0.02628 0.01425 0.02145 0.05001 89 3PY -0.03963 -0.02991 0.00960 0.00729 0.03788 90 3PZ 0.00989 0.00800 -0.00588 -0.02872 0.00161 91 13 C 1S -0.01381 -0.01864 0.02125 -0.00023 0.01153 92 2S 0.08809 -0.51257 -0.82606 0.00366 -0.04888 93 2PX -0.15281 0.25539 0.48123 -0.00248 0.02118 94 2PY -0.07076 -0.17332 0.09906 0.00010 -0.10023 95 2PZ 0.00111 0.00032 0.00026 0.18234 0.00053 96 3S 0.13512 2.18656 1.70400 -0.00308 -1.05718 97 3PX -0.33358 -2.02133 -0.81383 -0.00271 0.66476 98 3PY 0.00347 0.17831 -0.07653 -0.00934 0.43034 99 3PZ -0.00597 0.00574 -0.01033 -1.65604 -0.00384 100 4XX -0.01983 0.02549 -0.01710 0.00026 0.16695 101 4YY -0.00786 -0.08736 -0.02635 0.00173 -0.32400 102 4ZZ 0.02532 0.03195 0.00323 -0.00190 0.14812 103 4XY -0.02539 -0.03758 0.04625 0.00065 -0.07650 104 4XZ 0.00082 -0.00018 0.00086 0.15049 0.00146 105 4YZ 0.00067 0.00016 0.00150 0.16993 0.00342 106 14 H 1S -0.02195 0.01721 0.17398 0.38469 0.09985 107 2S 0.03254 -0.33926 -0.51530 0.20214 -0.14178 108 3PX -0.00037 -0.01070 0.00326 0.03692 -0.02200 109 3PY -0.00320 -0.00355 0.00486 0.01141 -0.07149 110 3PZ -0.00216 0.02672 0.02717 -0.03473 0.06826 111 15 H 1S -0.02375 0.02022 0.16802 -0.38724 0.09942 112 2S 0.02901 -0.33723 -0.51617 -0.19766 -0.14214 113 3PX -0.00082 -0.01061 0.00257 -0.03699 -0.02248 114 3PY -0.00341 -0.00375 0.00433 -0.01197 -0.07232 115 3PZ 0.00184 -0.02639 -0.02768 -0.03431 -0.06731 116 16 N 1S 0.00235 0.00420 -0.00134 0.00002 0.00455 117 2S 0.02227 -0.14972 -0.07108 0.00023 0.12127 118 2PX -0.10046 -0.20624 0.07309 -0.00024 -0.12251 119 2PY -0.19050 -0.27589 0.09657 -0.00420 -0.07248 120 2PZ -0.00081 0.00360 -0.00352 -0.42130 0.00023 121 3S -0.07781 0.27188 -0.26587 0.00175 0.10710 122 3PX 0.24728 0.67788 -0.18299 0.00017 0.33989 123 3PY 0.70007 1.08599 -0.22019 0.01656 0.23586 124 3PZ 0.00282 -0.01410 0.01366 1.78037 -0.00020 125 4XX 0.01188 -0.06651 -0.00001 -0.00048 -0.18691 126 4YY -0.02409 -0.01019 -0.01028 0.00103 0.39806 127 4ZZ 0.02537 0.02754 -0.04819 -0.00024 -0.13518 128 4XY -0.01760 -0.05750 0.03116 0.00012 0.04701 129 4XZ 0.00088 -0.00053 0.00064 0.09602 -0.00095 130 4YZ 0.00138 -0.00034 0.00046 0.08624 -0.00330 131 17 C 1S -0.01639 0.00528 0.03979 -0.00023 -0.00538 132 2S -0.23789 0.37690 -0.08874 0.00293 -0.60154 133 2PX -0.21806 -0.11554 0.57569 -0.00429 -0.13391 134 2PY 0.05918 0.32720 0.16803 -0.00192 0.04510 135 2PZ -0.00139 -0.00125 -0.00340 -0.27550 -0.00053 136 3S 0.61582 -2.17052 -1.18278 -0.00168 1.60132 137 3PX -0.44698 -0.56151 -0.26206 -0.00131 1.40155 138 3PY -0.68104 -1.59691 0.15840 0.00155 0.24012 139 3PZ 0.00889 0.00617 0.00858 1.29114 -0.00064 140 4XX -0.04834 -0.11218 0.08607 -0.00098 -0.13398 141 4YY -0.02303 0.08800 -0.04022 -0.00026 0.02380 142 4ZZ 0.04391 0.05810 -0.06874 0.00170 0.02356 143 4XY -0.01142 0.02713 0.03884 -0.00129 0.16672 144 4XZ -0.00041 0.00040 -0.00138 -0.15126 -0.00149 145 4YZ 0.00115 -0.00017 -0.00078 -0.08444 -0.00030 146 18 N 1S 0.02046 -0.00027 -0.04837 0.00034 -0.00802 147 2S -0.07210 -0.06424 0.09545 -0.00095 0.17490 148 2PX -0.24760 0.17721 0.49561 -0.00292 0.13423 149 2PY 0.02984 -0.34367 0.42604 -0.00268 0.06822 150 2PZ -0.00259 0.00194 -0.00128 0.23975 -0.00046 151 3S -0.75004 -0.06673 0.65605 -0.00502 0.23271 152 3PX -0.02998 -0.35557 0.09265 -0.00190 -0.23375 153 3PY -0.10262 0.88169 -0.29272 -0.00053 0.16965 154 3PZ 0.00259 -0.00361 -0.00412 -0.85841 -0.00183 155 4XX 0.00879 0.04821 -0.14090 0.00123 0.05099 156 4YY 0.00695 -0.05397 -0.00548 0.00027 -0.05426 157 4ZZ 0.02481 -0.02490 0.02753 -0.00080 0.04743 158 4XY 0.02306 -0.01163 -0.08691 0.00107 -0.05549 159 4XZ -0.00053 -0.00005 0.00106 0.07368 0.00057 160 4YZ 0.00069 -0.00002 0.00059 0.03703 0.00089 81 82 83 84 85 V V V V V Eigenvalues -- 1.02747 1.09791 1.24655 1.25276 1.26105 1 1 C 1S 0.00013 0.01455 0.00108 -0.05358 -0.11769 2 2S 0.00187 0.17482 0.01436 -0.65985 -1.53218 3 2PX 0.00025 -0.06170 -0.00243 -0.03338 0.21202 4 2PY -0.00037 0.13322 -0.00005 0.13637 0.01709 5 2PZ -0.04206 -0.00060 -0.14714 0.00041 0.01086 6 3S -0.00580 -0.72419 -0.03710 2.03817 4.08626 7 3PX 0.00066 0.50872 0.00947 -0.17414 -0.91927 8 3PY -0.00002 -0.34728 -0.00060 -0.66827 -0.15002 9 3PZ -0.07916 0.00107 0.53048 -0.00027 -0.03414 10 4XX 0.00095 -0.10505 -0.00060 -0.23213 0.00450 11 4YY -0.00034 0.12288 0.00269 0.31059 -0.18417 12 4ZZ -0.00032 -0.00863 -0.00053 -0.14751 0.01390 13 4XY -0.00160 0.01671 0.00133 0.11255 -0.06536 14 4XZ -0.26564 -0.00046 0.07737 0.00098 0.02295 15 4YZ -0.03079 -0.00085 0.01591 -0.00241 0.00245 16 2 H 1S -0.04812 0.10205 0.11512 -0.17543 -0.44519 17 2S -0.05386 0.12316 0.22021 -0.07848 -0.48211 18 3PX 0.07648 0.01150 0.00460 0.04091 -0.07126 19 3PY -0.01784 0.00883 0.03079 0.05812 -0.03968 20 3PZ 0.00478 0.01775 0.03003 0.05746 -0.02719 21 3 H 1S 0.04873 0.10247 -0.10608 -0.17443 -0.43998 22 2S 0.05586 0.12495 -0.20885 -0.07567 -0.45322 23 3PX -0.07663 0.01162 -0.00292 0.04297 -0.05114 24 3PY 0.01783 0.00878 -0.02964 0.05818 -0.03370 25 3PZ 0.00441 -0.01785 0.02966 -0.05871 0.02005 26 4 H 1S 0.00018 -0.03373 0.00281 -0.23045 -0.38586 27 2S 0.00090 -0.19235 -0.00026 -0.40484 -0.22738 28 3PX 0.00012 -0.02971 -0.00052 -0.09968 0.01627 29 3PY -0.00039 -0.05532 -0.00052 -0.13872 0.04695 30 3PZ -0.08398 0.00012 0.06839 0.00076 0.00468 31 5 C 1S 0.00056 0.03556 0.10594 0.00833 0.03555 32 2S 0.01716 0.65026 1.40166 0.09184 0.46030 33 2PX -0.06789 -0.15288 0.00016 0.16755 0.06991 34 2PY -0.00838 0.07970 -0.03018 0.02511 0.07882 35 2PZ 0.00324 -0.07177 -0.18290 -0.00730 -0.00356 36 3S -0.00224 -1.44990 -3.92648 -0.26941 -1.23970 37 3PX 0.02812 0.28845 0.02807 -0.58110 -0.30731 38 3PY 0.08501 -0.40962 -0.08977 -0.08413 -0.37416 39 3PZ -0.03198 -0.03374 0.92182 0.05363 0.07054 40 4XX -0.00720 -0.05059 0.03378 -0.00194 0.02332 41 4YY 0.00656 0.20180 0.06463 0.04836 -0.01445 42 4ZZ 0.00467 -0.07923 0.05410 -0.03207 0.03629 43 4XY 0.04620 0.02756 -0.01739 -0.01314 0.03754 44 4XZ -0.27478 -0.00767 -0.01224 0.17011 -0.17359 45 4YZ 0.02204 -0.03886 0.00470 -0.02189 0.00920 46 6 H 1S -0.00735 0.25307 0.30632 0.04874 0.18761 47 2S -0.02483 0.35843 0.14573 0.06247 0.25102 48 3PX -0.09314 0.03050 -0.00681 0.00383 -0.07093 49 3PY 0.01484 0.01430 0.02554 0.00218 -0.03085 50 3PZ -0.00500 -0.00384 -0.00365 -0.00007 0.02570 51 7 H 1S -0.08041 0.06035 0.39683 -0.01921 0.03097 52 2S 0.11226 0.25907 0.58588 -0.31089 -0.09263 53 3PX 0.01306 0.03715 -0.00823 -0.02189 -0.01394 54 3PY -0.00017 -0.03823 -0.00212 0.01997 0.01496 55 3PZ 0.08427 -0.01228 0.05933 -0.09574 0.03196 56 8 H 1S 0.02984 0.06888 0.38984 0.08944 0.17816 57 2S 0.04390 -0.05586 0.51490 0.23177 0.16575 58 3PX 0.00240 -0.03816 -0.00040 -0.04444 -0.01635 59 3PY -0.01161 -0.05520 0.00242 -0.03903 -0.02647 60 3PZ -0.08043 -0.02304 0.03989 0.08852 -0.05878 61 9 C 1S -0.00058 0.03583 -0.10618 0.00880 0.03327 62 2S -0.01744 0.65406 -1.40516 0.09824 0.42670 63 2PX 0.06728 -0.15266 -0.00076 0.17043 0.10849 64 2PY 0.00893 0.08117 0.02784 0.02287 0.04949 65 2PZ 0.00325 0.07148 -0.18321 0.00879 0.00949 66 3S 0.00390 -1.45779 3.93477 -0.28996 -1.18627 67 3PX -0.02660 0.28587 -0.02465 -0.59049 -0.45071 68 3PY -0.08637 -0.40916 0.10219 -0.07863 -0.29169 69 3PZ -0.03100 0.03649 0.91997 -0.06198 -0.11005 70 4XX 0.00853 -0.05015 -0.03382 -0.00242 0.00313 71 4YY -0.00687 0.20214 -0.06395 0.05240 0.04097 72 4ZZ -0.00571 -0.07953 -0.05499 -0.03511 -0.00314 73 4XY -0.04941 0.02794 0.01640 -0.01621 0.02711 74 4XZ -0.27428 0.00773 -0.01594 -0.17687 0.07561 75 4YZ 0.02213 0.03548 0.00503 0.02174 0.00428 76 10 H 1S 0.08089 0.06242 -0.39599 -0.01793 0.01596 77 2S -0.11286 0.25741 -0.58358 -0.30976 -0.14309 78 3PX -0.01337 0.03702 0.00860 -0.02255 -0.01746 79 3PY 0.00131 -0.03801 0.00207 0.02119 0.01621 80 3PZ 0.08428 0.01261 0.06024 0.09754 0.00099 81 11 H 1S 0.00710 0.25333 -0.30767 0.04952 0.17187 82 2S 0.02503 0.35921 -0.14798 0.06044 0.21012 83 3PX 0.09335 0.03037 0.00805 0.00528 -0.04971 84 3PY -0.01527 0.01425 -0.02531 0.00368 -0.00724 85 3PZ -0.00474 0.00357 -0.00300 0.00098 -0.01037 86 12 H 1S -0.03000 0.07082 -0.39241 0.09203 0.18443 87 2S -0.04523 -0.05420 -0.51744 0.24063 0.24026 88 3PX -0.00196 -0.03809 0.00062 -0.04577 -0.03873 89 3PY 0.01087 -0.05476 -0.00154 -0.04119 -0.04389 90 3PZ -0.08055 0.02348 0.03885 -0.09181 0.01099 91 13 C 1S -0.00014 -0.00093 -0.00107 0.03276 0.06763 92 2S -0.00228 -0.32267 -0.01273 0.44934 0.78743 93 2PX -0.00008 0.05920 -0.00252 -0.03793 0.20393 94 2PY -0.00096 0.09951 -0.00258 -0.13057 0.13155 95 2PZ -0.06416 -0.00022 -0.19657 -0.00014 -0.02360 96 3S 0.00542 -1.56238 0.03548 -0.98640 -2.56862 97 3PX 0.00058 1.91982 0.01355 0.19542 -0.81776 98 3PY 0.00463 0.39217 0.00715 0.38989 -0.20687 99 3PZ 0.52887 -0.00517 0.66251 0.00461 0.13008 100 4XX 0.00036 -0.11261 0.00064 0.24151 -0.03001 101 4YY -0.00032 0.04889 -0.00179 -0.32615 0.11200 102 4ZZ -0.00031 0.00140 -0.00011 0.12287 -0.00766 103 4XY -0.00270 0.00635 -0.00086 -0.11384 0.01820 104 4XZ -0.34920 -0.00014 -0.02305 0.00527 0.05797 105 4YZ 0.07526 -0.00018 0.04578 0.00172 -0.01971 106 14 H 1S -0.06462 -0.01304 -0.10790 0.13181 0.28121 107 2S -0.22336 -0.17164 -0.32990 0.00338 0.37226 108 3PX -0.09983 0.01454 0.01238 0.03502 -0.04958 109 3PY 0.00089 0.00755 -0.04664 -0.07056 -0.01339 110 3PZ 0.01205 -0.01424 0.03860 0.06102 0.01192 111 15 H 1S 0.06421 -0.01359 0.09880 0.13434 0.32276 112 2S 0.22017 -0.17336 0.31765 0.00738 0.46139 113 3PX 0.09968 0.01494 -0.01059 0.03154 -0.09461 114 3PY -0.00110 0.00761 0.04654 -0.06954 0.01518 115 3PZ 0.01162 0.01400 0.03777 -0.05908 0.00594 116 16 N 1S 0.00002 0.00099 0.00015 0.00886 -0.01135 117 2S 0.00000 0.19955 0.00057 0.03471 -0.06343 118 2PX -0.00010 -0.19642 0.00084 0.07305 -0.03268 119 2PY 0.00005 -0.03775 0.00000 0.01525 -0.00531 120 2PZ 0.03301 -0.00022 -0.02592 0.00052 0.00693 121 3S 0.00029 0.18264 -0.00403 -0.24471 0.38032 122 3PX 0.00170 0.63186 0.00715 -0.62302 -0.87426 123 3PY -0.00080 -0.13604 0.00442 -0.28425 -0.25704 124 3PZ -0.19955 0.00172 1.16975 -0.00384 -0.02221 125 4XX -0.00113 0.12414 0.00127 0.05916 -0.07798 126 4YY -0.00008 -0.22182 -0.00119 -0.06863 0.01948 127 4ZZ 0.00127 0.19651 0.00050 0.03658 0.01278 128 4XY 0.00245 -0.04693 0.00058 -0.03753 -0.06469 129 4XZ 0.43099 0.00006 -0.03957 0.00110 0.01070 130 4YZ -0.05966 0.00292 -0.04978 0.00068 -0.00407 131 17 C 1S 0.00000 -0.00780 -0.00006 -0.00229 -0.00085 132 2S -0.00110 -1.15788 -0.00016 0.12247 -0.07767 133 2PX -0.00052 -0.16347 -0.00078 0.06136 0.02038 134 2PY 0.00057 0.12120 -0.00108 -0.04218 0.05876 135 2PZ 0.04136 -0.00084 -0.06728 -0.00038 -0.01183 136 3S 0.00069 2.90534 -0.00721 0.80305 0.17971 137 3PX 0.00150 2.78648 0.00391 -0.34915 0.31049 138 3PY -0.00366 1.05113 0.00316 -0.04325 0.01963 139 3PZ -0.36113 -0.00668 0.03508 0.00010 -0.00248 140 4XX -0.00055 -0.00532 -0.00293 -0.19228 0.14842 141 4YY 0.00160 -0.09994 0.00367 0.27137 0.00226 142 4ZZ -0.00115 0.03457 -0.00077 -0.08877 -0.15179 143 4XY 0.00161 0.08137 0.00175 0.20411 -0.15614 144 4XZ 0.16645 -0.00083 -0.09077 -0.00279 -0.02527 145 4YZ 0.11564 0.00115 0.27818 -0.00491 -0.01327 146 18 N 1S -0.00001 -0.02267 -0.00010 0.01036 -0.00203 147 2S 0.00007 0.32321 -0.00300 0.08900 0.05919 148 2PX 0.00016 0.34720 -0.00108 -0.13407 0.08646 149 2PY 0.00039 0.09628 0.00126 0.12921 -0.04608 150 2PZ 0.04336 -0.00080 0.06200 -0.00157 -0.00760 151 3S 0.00035 0.87603 0.01110 -0.72368 0.06876 152 3PX -0.00044 -0.23007 0.00410 -0.16353 -0.06406 153 3PY 0.00220 0.12398 0.00131 -0.20736 0.03627 154 3PZ 0.19259 -0.00106 -0.07632 0.00134 -0.00358 155 4XX 0.00018 -0.02434 0.00062 0.15721 -0.04798 156 4YY -0.00080 -0.00598 -0.00110 -0.09531 0.13252 157 4ZZ 0.00063 0.07735 -0.00045 -0.02042 -0.07346 158 4XY -0.00079 -0.04183 -0.00106 -0.11379 0.00676 159 4XZ -0.08641 0.00040 -0.08620 0.00199 0.01249 160 4YZ -0.04497 0.00079 0.10922 0.00065 0.00650 86 87 88 89 90 V V V V V Eigenvalues -- 1.26322 1.29065 1.30690 1.34488 1.37103 1 1 C 1S 0.01868 -0.00040 -0.01319 -0.04235 0.00005 2 2S 0.24251 -0.00339 -0.26783 -0.58201 0.00037 3 2PX -0.03256 0.00168 -0.02427 0.05107 -0.00003 4 2PY -0.00326 -0.00240 0.11749 0.04705 0.00046 5 2PZ 0.07410 -0.16704 -0.00276 -0.00078 0.06239 6 3S -0.64942 0.00739 0.80205 1.69559 -0.00138 7 3PX 0.14419 -0.00618 0.07538 -0.40696 0.00023 8 3PY 0.02759 0.00923 -0.49410 -0.24681 -0.00098 9 3PZ -0.23859 0.66594 0.01219 0.00340 -0.19121 10 4XX 0.00144 0.00035 0.02960 -0.01440 -0.00020 11 4YY 0.02510 -0.00044 -0.02550 0.01811 0.00074 12 4ZZ -0.00047 -0.00062 -0.01427 -0.03886 -0.00044 13 4XY 0.00975 -0.00220 -0.00768 0.01897 0.00004 14 4XZ 0.12921 -0.37938 -0.00607 -0.00119 -0.03008 15 4YZ 0.00716 -0.03210 -0.00056 -0.00045 0.00425 16 2 H 1S 0.04763 0.06613 -0.01233 -0.16578 -0.01724 17 2S -0.02974 0.26222 0.02757 -0.11474 -0.09521 18 3PX -0.05036 0.17707 0.02424 0.00687 0.00511 19 3PY -0.01466 0.02852 -0.02578 0.00463 -0.01065 20 3PZ -0.02116 0.05015 -0.01387 0.00260 -0.01184 21 3 H 1S 0.09251 -0.07009 -0.01434 -0.16633 0.01734 22 2S 0.17576 -0.26660 0.02081 -0.11686 0.09605 23 3PX 0.06885 -0.17855 0.01863 0.00587 -0.00465 24 3PY 0.02446 -0.02749 -0.02631 0.00437 0.01090 25 3PZ -0.02718 0.04950 0.01564 -0.00222 -0.01220 26 4 H 1S 0.06168 0.00015 -0.14927 -0.16416 0.00014 27 2S 0.03830 0.00349 -0.32426 -0.16398 0.00016 28 3PX -0.00151 0.00021 -0.01167 -0.03590 -0.00032 29 3PY -0.00572 0.00021 -0.02472 -0.03870 -0.00053 30 3PZ 0.02484 -0.04913 -0.00080 0.00005 -0.02078 31 5 C 1S -0.00507 0.01156 0.05004 0.00802 -0.03404 32 2S -0.05363 0.14672 0.57346 0.15051 -0.42379 33 2PX -0.13649 0.07617 0.04156 0.06850 0.02439 34 2PY 0.09113 0.11355 0.07452 0.03101 -0.03793 35 2PZ 0.03558 0.06356 0.03115 -0.01020 0.07891 36 3S 0.27718 -0.39520 -1.94411 -0.28185 1.11895 37 3PX 0.51698 -0.30414 0.07858 -0.25899 0.02774 38 3PY -0.22449 -0.45360 -0.36908 0.01353 0.14013 39 3PZ -0.21921 -0.23687 0.21264 -0.05044 -0.34761 40 4XX 0.06453 0.12998 0.04604 0.00031 0.01027 41 4YY -0.19900 -0.35982 0.00083 -0.01627 -0.04427 42 4ZZ 0.13116 0.24313 0.01308 0.03662 0.01009 43 4XY 0.03006 -0.08319 -0.03639 -0.02751 -0.06179 44 4XZ -0.29024 0.16407 -0.00168 0.09097 0.00034 45 4YZ 0.04578 0.02322 0.02229 -0.00925 0.04065 46 6 H 1S 0.00452 0.09358 0.21942 0.01737 -0.11584 47 2S 0.09241 0.27892 0.25852 0.06956 -0.05675 48 3PX -0.05794 0.01218 -0.02184 -0.01296 -0.02839 49 3PY -0.08173 -0.17286 -0.02638 -0.01637 -0.01113 50 3PZ 0.05089 0.10533 0.01349 0.00640 -0.00558 51 7 H 1S 0.02016 -0.00767 0.16671 -0.03366 -0.18355 52 2S 0.13670 -0.17939 0.35345 0.00838 0.03439 53 3PX 0.01234 -0.07354 0.03322 -0.01611 -0.02659 54 3PY -0.00367 0.09653 -0.06537 -0.00459 0.01371 55 3PZ 0.09732 -0.12139 0.00988 -0.04120 -0.03322 56 8 H 1S -0.07440 0.04308 0.10324 0.05561 -0.21309 57 2S -0.30922 0.01809 0.12303 0.12991 -0.04428 58 3PX 0.07883 0.04615 0.01341 -0.01058 -0.00267 59 3PY 0.06451 0.04905 0.01391 -0.00451 0.02290 60 3PZ -0.15337 0.01637 -0.02295 0.03589 -0.04313 61 9 C 1S -0.00552 -0.01271 0.05038 0.00791 0.03394 62 2S -0.08263 -0.15975 0.57903 0.14901 0.42150 63 2PX 0.10545 -0.07654 0.03801 0.06798 -0.02383 64 2PY -0.11074 -0.11462 0.07072 0.03067 0.03806 65 2PZ 0.03481 0.06550 -0.02914 0.00994 0.07807 66 3S 0.09491 0.44062 -1.95954 -0.27810 -1.11450 67 3PX -0.38730 0.29768 0.09223 -0.25561 -0.02898 68 3PY 0.32528 0.45789 -0.35942 0.01563 -0.14160 69 3PZ -0.19539 -0.23680 -0.22006 0.05001 -0.34584 70 4XX -0.06718 -0.13209 0.04209 0.00043 -0.01022 71 4YY 0.19485 0.36045 0.01173 -0.01531 0.04462 72 4ZZ -0.13756 -0.24325 0.00655 0.03546 -0.01046 73 4XY -0.04326 0.08685 -0.03347 -0.02829 0.06111 74 4XZ -0.32485 0.16462 0.00845 -0.08885 -0.00149 75 4YZ 0.04150 0.01590 -0.02187 0.00972 0.04007 76 10 H 1S -0.02643 0.00282 0.16891 -0.03367 0.18332 77 2S -0.09271 0.16666 0.36504 0.00973 -0.03490 78 3PX -0.00717 0.07264 0.03547 -0.01596 0.02630 79 3PY -0.00071 -0.09576 -0.06848 -0.00444 -0.01398 80 3PZ 0.10016 -0.11984 -0.01371 0.04030 -0.03270 81 11 H 1S -0.06008 -0.09815 0.21888 0.01693 0.11492 82 2S -0.16401 -0.28446 0.25227 0.06865 0.05547 83 3PX 0.07650 -0.01234 -0.02209 -0.01328 0.02824 84 3PY 0.08811 0.17468 -0.02116 -0.01598 0.01118 85 3PZ 0.05565 0.10342 -0.01011 -0.00596 -0.00555 86 12 H 1S 0.01697 -0.04406 0.10449 0.05438 0.21266 87 2S 0.24245 -0.01949 0.12406 0.12914 0.04537 88 3PX -0.06902 -0.04712 0.01207 -0.01044 0.00277 89 3PY -0.05447 -0.04983 0.01259 -0.00480 -0.02320 90 3PZ -0.16169 0.01648 0.02361 -0.03505 -0.04346 91 13 C 1S -0.01099 0.00191 -0.08742 -0.02643 -0.00018 92 2S -0.12863 0.02368 -1.17221 -0.12148 -0.00149 93 2PX -0.03095 0.00175 -0.06274 0.10810 -0.00023 94 2PY -0.01952 -0.00246 0.18686 -0.08648 -0.00036 95 2PZ -0.13592 -0.06460 -0.00113 0.00072 0.03632 96 3S 0.41251 -0.05106 1.74294 1.50295 0.01514 97 3PX 0.12448 -0.01057 0.64899 -0.69604 -0.00601 98 3PY 0.03181 0.00846 -0.35817 -0.18930 -0.00132 99 3PZ 0.79254 0.22325 0.00233 -0.00004 0.01326 100 4XX 0.00178 0.00039 -0.02052 -0.02801 0.00031 101 4YY -0.01493 0.00109 -0.08373 -0.01392 0.00043 102 4ZZ 0.00116 0.00008 0.03725 0.04079 -0.00081 103 4XY 0.00119 0.00154 -0.11119 0.08893 0.00064 104 4XZ 0.38118 0.01929 0.00074 -0.00127 0.00745 105 4YZ -0.13047 -0.03502 0.00065 0.00034 0.07759 106 14 H 1S -0.17451 0.00223 -0.33841 -0.09903 -0.02794 107 2S -0.32983 -0.09286 -0.16350 -0.08886 0.00111 108 3PX 0.15600 0.02918 -0.03429 -0.03665 -0.01502 109 3PY -0.08848 -0.00763 -0.05485 0.01075 0.00617 110 3PZ 0.05582 0.01165 0.02934 -0.01664 -0.01445 111 15 H 1S 0.07688 0.01277 -0.33883 -0.09973 0.02665 112 2S 0.20035 0.10239 -0.16348 -0.08964 -0.00278 113 3PX -0.13451 -0.02866 -0.03466 -0.03649 0.01509 114 3PY 0.09056 0.00904 -0.05544 0.01049 -0.00624 115 3PZ 0.05710 0.01214 -0.02870 0.01622 -0.01431 116 16 N 1S 0.00167 -0.00008 -0.00661 0.02501 -0.00001 117 2S 0.00933 0.00228 -0.26586 0.30893 -0.00049 118 2PX 0.00422 -0.00249 0.15432 -0.00673 0.00008 119 2PY 0.00106 -0.00048 0.02637 0.04149 0.00033 120 2PZ 0.04564 0.00063 0.00009 -0.00029 0.03690 121 3S -0.05623 -0.00024 0.49832 -1.14007 -0.00062 122 3PX 0.14210 -0.00463 -0.08512 -0.15958 0.00096 123 3PY 0.03901 0.01400 -0.94838 -0.28037 -0.00238 124 3PZ -0.22161 0.09652 0.00261 0.00190 -0.46133 125 4XX 0.01134 -0.00060 0.00694 0.00640 -0.00039 126 4YY -0.00240 -0.00011 -0.02570 0.09068 0.00103 127 4ZZ -0.00213 0.00098 -0.05664 0.04726 -0.00078 128 4XY 0.01105 -0.00087 0.01991 0.08357 0.00013 129 4XZ 0.06615 -0.00462 -0.00027 -0.00039 -0.05425 130 4YZ -0.02229 -0.01863 -0.00016 -0.00030 0.05086 131 17 C 1S 0.00014 0.00013 -0.01077 0.00484 0.00010 132 2S 0.01042 -0.00319 0.09013 0.31344 0.00315 133 2PX -0.00415 0.00165 -0.09482 0.02875 0.00049 134 2PY -0.00906 0.00121 -0.04568 -0.05609 -0.00001 135 2PZ -0.06704 0.03351 0.00108 0.00043 0.06349 136 3S -0.04279 0.07690 -4.49924 -1.30579 -0.00390 137 3PX -0.04109 -0.03570 2.79769 -0.81906 -0.01488 138 3PY -0.00138 -0.02243 1.61417 -0.33722 -0.00757 139 3PZ -0.02514 -0.09751 -0.01250 0.00283 -0.16826 140 4XX -0.02103 0.00363 -0.17923 -0.05288 -0.00025 141 4YY -0.00559 -0.00094 0.15017 -0.53711 0.00420 142 4ZZ 0.02690 -0.00336 0.07826 0.55959 -0.00423 143 4XY 0.02073 0.00193 -0.16851 0.17510 -0.00114 144 4XZ -0.15940 0.06953 0.00216 0.00105 -0.34692 145 4YZ -0.10796 -0.01484 -0.00100 0.00628 0.54767 146 18 N 1S 0.00012 0.00096 -0.06408 0.00124 0.00014 147 2S -0.01179 0.02078 -1.30339 -0.10772 0.00151 148 2PX -0.01180 0.00084 -0.00970 -0.03617 -0.00062 149 2PY 0.00514 0.00037 -0.00828 -0.07599 -0.00063 150 2PZ -0.05708 0.01118 -0.00005 0.00092 -0.03717 151 3S 0.00481 -0.09322 6.20663 -0.05953 -0.01364 152 3PX 0.01408 -0.03055 1.95607 0.11062 -0.00278 153 3PY -0.00203 -0.01529 1.01497 0.04217 -0.00139 154 3PZ -0.01179 0.04614 -0.00612 -0.00058 0.07744 155 4XX 0.00518 0.00238 -0.14654 -0.15217 -0.00028 156 4YY -0.01947 0.00253 -0.10850 -0.28840 0.00474 157 4ZZ 0.01161 0.00188 -0.17126 0.41925 -0.00389 158 4XY 0.00120 0.00022 -0.07566 0.27655 -0.00017 159 4XZ 0.09029 -0.03485 0.00008 -0.00117 -0.23859 160 4YZ 0.03915 -0.04234 -0.00108 0.00311 0.51099 91 92 93 94 95 V V V V V Eigenvalues -- 1.45173 1.52361 1.55027 1.60009 1.60939 1 1 C 1S 0.00347 -0.00009 0.01803 0.00574 -0.00016 2 2S 0.05433 0.00100 -0.04065 -0.18684 0.00429 3 2PX 0.06924 -0.00139 0.19248 0.12822 -0.00344 4 2PY 0.08426 -0.00073 0.11322 0.07652 -0.00185 5 2PZ -0.00041 -0.02156 -0.00043 -0.00017 -0.00847 6 3S -0.82544 0.00309 -0.84088 0.14716 -0.00004 7 3PX 0.31744 0.00036 0.09612 -0.28077 0.00309 8 3PY -0.12404 -0.00239 0.23047 0.04802 0.00340 9 3PZ 0.00224 -0.24704 -0.00189 -0.00030 0.10056 10 4XX -0.16123 -0.00099 0.04446 0.09533 -0.00313 11 4YY 0.23005 0.00070 -0.10303 -0.05335 -0.00039 12 4ZZ -0.07397 0.00023 0.06111 -0.02029 0.00296 13 4XY -0.05291 0.00138 -0.05856 0.18010 -0.00330 14 4XZ -0.00022 0.21016 0.00147 -0.00082 0.04349 15 4YZ -0.00180 0.01217 0.00130 0.00066 0.03080 16 2 H 1S 0.04136 -0.05086 0.03801 0.00470 0.04594 17 2S 0.20626 -0.05649 0.10787 -0.01310 -0.00154 18 3PX 0.07123 -0.13256 -0.02683 0.05065 -0.08582 19 3PY 0.04371 -0.01591 -0.02935 0.04562 -0.02602 20 3PZ 0.03592 -0.01769 -0.03218 -0.00160 -0.00471 21 3 H 1S 0.04087 0.05057 0.03821 0.00429 -0.05000 22 2S 0.20553 0.05573 0.10793 -0.01307 0.00204 23 3PX 0.07077 0.13326 -0.02569 0.05061 0.08265 24 3PY 0.04321 0.01591 -0.02878 0.04566 0.02390 25 3PZ -0.03609 -0.01778 0.03186 0.00129 -0.00505 26 4 H 1S -0.10275 -0.00032 0.08703 0.15597 -0.00064 27 2S 0.03924 -0.00092 0.15570 0.00271 -0.00033 28 3PX -0.17480 -0.00058 0.06398 0.02290 -0.00026 29 3PY -0.17140 -0.00032 0.05454 -0.01992 0.00102 30 3PZ 0.00058 0.03102 -0.00003 0.00015 0.04773 31 5 C 1S 0.02647 -0.00427 0.04568 0.01268 -0.00186 32 2S 0.16620 0.03081 0.25288 -0.11813 0.37848 33 2PX -0.02602 -0.02037 -0.02475 0.00793 0.02224 34 2PY 0.01467 -0.03468 -0.09374 -0.08632 0.11796 35 2PZ 0.06787 0.02558 0.19255 0.11659 -0.18632 36 3S -0.63805 -0.49357 -1.86888 -0.20128 -0.56738 37 3PX -0.09947 -0.03509 0.09174 -0.05112 0.01102 38 3PY -0.31140 -0.24500 -0.46621 0.02273 -0.21925 39 3PZ 0.01585 0.11308 0.44107 -0.00699 0.40965 40 4XX -0.03076 0.10782 0.02832 -0.02511 0.16178 41 4YY -0.06231 -0.08815 0.02179 -0.02621 -0.05533 42 4ZZ 0.10985 -0.04016 -0.02507 0.08026 -0.14401 43 4XY -0.02435 0.00979 -0.00791 0.04030 -0.05483 44 4XZ 0.12202 -0.02810 -0.03992 -0.08860 0.01421 45 4YZ -0.04552 0.08887 0.03385 -0.11455 0.31179 46 6 H 1S 0.09455 -0.00088 0.18040 0.09656 -0.09794 47 2S 0.18736 0.14594 0.20224 -0.01736 0.03621 48 3PX 0.03504 0.02723 0.00518 -0.03639 -0.02592 49 3PY -0.05670 -0.03035 -0.01874 -0.08217 -0.04084 50 3PZ 0.04468 0.02499 0.02001 0.11280 -0.02940 51 7 H 1S 0.15304 -0.05913 0.19729 0.04605 -0.02863 52 2S -0.17086 -0.00589 0.08253 -0.03517 0.06761 53 3PX -0.03479 -0.00878 -0.01250 -0.01411 0.01283 54 3PY 0.01322 0.07138 -0.01409 -0.02291 0.06752 55 3PZ -0.04943 -0.01140 -0.00584 0.09157 -0.07696 56 8 H 1S 0.12433 -0.02878 0.10047 0.06803 -0.10025 57 2S -0.04065 0.02992 0.09432 0.02622 0.08300 58 3PX 0.00647 0.02308 -0.00081 0.03962 0.00716 59 3PY -0.01854 0.04988 -0.01869 0.03804 0.10742 60 3PZ 0.06467 -0.07645 -0.03391 -0.12951 -0.10112 61 9 C 1S 0.02638 0.00378 0.04581 0.01271 0.00172 62 2S 0.16520 -0.03294 0.25271 -0.11878 -0.38299 63 2PX -0.02560 0.02002 -0.02398 0.00815 -0.02184 64 2PY 0.01362 0.03641 -0.09589 -0.08815 -0.12136 65 2PZ -0.06850 0.02744 -0.19159 -0.11627 -0.18580 66 3S -0.63826 0.51451 -1.86643 -0.20202 0.57809 67 3PX -0.09991 0.03485 0.09297 -0.05105 -0.00992 68 3PY -0.31209 0.25156 -0.46840 0.02327 0.22899 69 3PZ -0.01152 0.11631 -0.43364 0.00784 0.41139 70 4XX -0.02950 -0.10846 0.02708 -0.02579 -0.16247 71 4YY -0.06217 0.08970 0.02184 -0.02405 0.05988 72 4ZZ 0.10841 0.03899 -0.02344 0.07885 0.14045 73 4XY -0.02604 -0.01005 -0.00764 0.04078 0.05340 74 4XZ -0.12177 -0.02960 0.03992 0.08786 0.01263 75 4YZ 0.04742 0.08890 -0.03292 0.11687 0.31650 76 10 H 1S 0.15259 0.05708 0.19822 0.04637 0.02900 77 2S -0.17056 0.00548 0.08362 -0.03474 -0.06706 78 3PX -0.03487 0.00900 -0.01232 -0.01404 -0.01341 79 3PY 0.01398 -0.07158 -0.01516 -0.02414 -0.06742 80 3PZ 0.04936 -0.01041 0.00586 -0.09149 -0.07374 81 11 H 1S 0.09435 -0.00115 0.18104 0.09698 0.09941 82 2S 0.18838 -0.14752 0.20101 -0.01705 -0.03933 83 3PX 0.03497 -0.02670 0.00451 -0.03642 0.02563 84 3PY -0.05759 0.03049 -0.01879 -0.08343 0.03726 85 3PZ -0.04423 0.02460 -0.01986 -0.11208 -0.03320 86 12 H 1S 0.12349 0.02793 0.10100 0.06816 0.09932 87 2S -0.04005 -0.03173 0.09447 0.02646 -0.08316 88 3PX 0.00687 -0.02288 -0.00095 0.03935 -0.00639 89 3PY -0.01884 -0.05064 -0.01882 0.03929 -0.10831 90 3PZ -0.06403 -0.07649 0.03283 0.12870 -0.10083 91 13 C 1S -0.06325 -0.00024 0.00162 -0.01000 -0.00011 92 2S -0.80796 0.00016 -0.47370 0.37591 -0.00144 93 2PX -0.14185 0.00135 -0.23979 0.18584 0.00001 94 2PY 0.02218 -0.00152 0.27262 -0.15966 -0.00005 95 2PZ -0.00020 0.01221 -0.00152 0.00095 -0.04855 96 3S 4.09398 0.00112 2.02577 -0.37226 0.00986 97 3PX -1.55405 0.00532 -1.23776 -0.63663 0.00362 98 3PY -0.48009 -0.00401 -0.67559 0.40646 0.00114 99 3PZ 0.00463 -0.95323 -0.00120 -0.00186 0.35724 100 4XX 0.09190 -0.00031 0.04144 -0.16593 -0.00155 101 4YY -0.11278 -0.00112 0.10093 -0.16131 0.00067 102 4ZZ -0.01753 0.00129 -0.12227 0.26909 0.00078 103 4XY 0.17726 0.00104 -0.05701 0.34984 -0.00295 104 4XZ -0.00113 0.09299 0.00123 -0.00232 -0.14476 105 4YZ 0.00062 -0.04108 -0.00165 0.00325 0.04482 106 14 H 1S -0.22320 0.22476 0.06524 -0.14576 -0.06563 107 2S -0.17481 0.23282 0.08431 0.09479 -0.10661 108 3PX -0.01857 0.15076 0.02270 0.06620 -0.21749 109 3PY -0.00835 0.13156 0.04797 -0.10552 0.01999 110 3PZ 0.01348 -0.08331 0.01522 -0.02246 0.03165 111 15 H 1S -0.22287 -0.22768 0.06272 -0.14551 0.06283 112 2S -0.17411 -0.23512 0.08163 0.09534 0.10572 113 3PX -0.01832 -0.15091 0.02024 0.06661 0.21759 114 3PY -0.00817 -0.13337 0.04627 -0.10522 -0.01969 115 3PZ -0.01313 -0.08138 -0.01707 0.02377 0.03200 116 16 N 1S -0.04387 0.00066 -0.10061 -0.01995 0.00027 117 2S -0.54435 0.01139 -1.77774 -0.40492 0.00476 118 2PX -0.08697 -0.00087 0.14251 -0.17362 0.00256 119 2PY -0.04348 -0.00043 -0.02047 0.19061 0.00395 120 2PZ 0.00057 -0.12983 0.00009 -0.00072 0.25432 121 3S 1.65504 -0.03183 4.87635 1.09004 -0.01496 122 3PX 0.53214 0.00210 -0.16019 -0.12046 -0.00173 123 3PY 0.23756 0.00761 -0.42315 -0.20435 -0.00335 124 3PZ -0.00255 1.00437 0.00657 0.00007 0.01086 125 4XX -0.40142 0.00014 -0.06766 -0.09982 -0.00139 126 4YY 0.19534 0.00370 -0.24287 -0.29478 0.00217 127 4ZZ -0.02374 -0.00054 -0.18684 0.29613 0.00035 128 4XY 0.02928 0.00001 -0.09328 0.43991 -0.00489 129 4XZ -0.00044 -0.05468 0.00023 -0.00314 -0.02304 130 4YZ -0.00192 0.19255 0.00170 0.00508 0.50494 131 17 C 1S 0.02273 -0.00007 0.01973 0.00204 0.00002 132 2S 0.27039 -0.00120 0.34685 0.07273 0.00282 133 2PX -0.04538 -0.00055 0.10554 -0.06391 0.00199 134 2PY -0.02141 -0.00006 0.11858 0.06176 -0.00016 135 2PZ -0.00005 0.08434 -0.00035 -0.00049 -0.02625 136 3S 0.01540 -0.00677 0.92252 -0.17171 0.00001 137 3PX -3.41338 0.01355 -3.51764 -0.24996 -0.00648 138 3PY -2.13055 0.00968 -1.72041 -0.28890 -0.00190 139 3PZ 0.01462 0.55190 0.01627 0.00182 -0.19947 140 4XX 0.28003 0.00083 -0.05663 -0.02344 -0.00021 141 4YY -0.17773 0.00225 0.05694 0.02052 -0.00022 142 4ZZ -0.16672 -0.00307 -0.02439 -0.01381 0.00060 143 4XY -0.19876 0.00164 0.17054 0.05360 -0.00054 144 4XZ 0.00099 0.44575 0.00189 -0.00048 -0.12473 145 4YZ -0.00057 0.22863 0.00051 -0.00035 -0.03871 146 18 N 1S 0.03978 -0.00017 0.03918 0.00258 0.00003 147 2S 0.54782 -0.00330 0.73170 -0.03132 0.00137 148 2PX -0.02364 0.00047 -0.07740 -0.06326 0.00015 149 2PY -0.18362 0.00110 0.04866 0.00307 -0.00014 150 2PZ 0.00098 0.24812 0.00131 -0.00009 -0.07495 151 3S -3.97592 0.01870 -4.42267 -0.20190 -0.00604 152 3PX -1.06528 0.00488 -1.15148 -0.02011 -0.00128 153 3PY -0.36490 0.00123 -0.70132 -0.00295 -0.00088 154 3PZ 0.00276 -0.33290 0.00240 0.00014 0.12688 155 4XX -0.05521 -0.00100 0.15731 0.14002 -0.00021 156 4YY 0.35793 0.00015 -0.26928 -0.08041 -0.00066 157 4ZZ -0.12435 0.00006 0.27933 -0.06333 0.00105 158 4XY 0.14131 -0.00333 0.07471 -0.11038 0.00146 159 4XZ -0.00027 -0.43405 -0.00296 0.00100 0.22545 160 4YZ -0.00401 -0.18729 0.00209 -0.00006 -0.09433 96 97 98 99 100 V V V V V Eigenvalues -- 1.61386 1.63374 1.65759 1.66706 1.68704 1 1 C 1S 0.00571 -0.00019 0.03544 -0.02921 -0.00086 2 2S -0.38880 -0.00057 -0.08899 -0.37728 -0.01491 3 2PX 0.24897 -0.00133 0.34375 0.03235 0.00201 4 2PY 0.11256 -0.00121 0.22293 -0.01881 0.00263 5 2PZ -0.00019 -0.05037 -0.00074 0.00054 -0.04925 6 3S 0.35980 0.01200 -1.76787 1.28637 0.03678 7 3PX -0.38303 -0.00290 0.33083 -0.34230 -0.02078 8 3PY -0.23753 -0.00366 0.16283 -0.55569 0.00312 9 3PZ 0.00362 -0.17771 0.00114 0.00666 -0.66805 10 4XX 0.28273 -0.00030 0.09570 0.06479 0.00617 11 4YY 0.02647 -0.00090 -0.04681 0.18587 -0.01119 12 4ZZ -0.26354 0.00107 0.01332 -0.23431 0.00619 13 4XY 0.23870 0.00159 0.17137 0.09417 0.00267 14 4XZ -0.00060 0.16552 -0.00128 -0.00184 0.33806 15 4YZ -0.00033 -0.17804 -0.00002 -0.00080 -0.16253 16 2 H 1S 0.15260 -0.19789 0.10501 -0.02691 -0.18648 17 2S -0.06656 0.07387 0.19166 -0.00217 -0.16803 18 3PX 0.12177 -0.21358 -0.02888 0.02597 -0.13789 19 3PY 0.08656 -0.08483 -0.00603 0.07697 -0.02374 20 3PZ -0.01813 -0.01190 -0.03864 0.01184 0.03424 21 3 H 1S 0.15016 0.19750 0.10590 -0.03025 0.17529 22 2S -0.06743 -0.07587 0.18987 -0.00376 0.16293 23 3PX 0.12214 0.21474 -0.02798 0.02335 0.13366 24 3PY 0.08689 0.08542 -0.00486 0.07641 0.01837 25 3PZ 0.01751 -0.01244 0.03860 -0.01317 0.03923 26 4 H 1S -0.02105 -0.00096 0.22923 -0.18156 0.00065 27 2S 0.05631 -0.00113 0.10139 -0.17548 0.00253 28 3PX 0.00512 -0.00053 0.14587 -0.04441 0.00400 29 3PY -0.04873 -0.00006 0.05327 -0.02762 0.00407 30 3PZ 0.00053 0.05096 -0.00007 -0.00044 0.12033 31 5 C 1S 0.00478 0.00193 -0.00106 -0.01321 0.01896 32 2S 0.18974 0.04545 0.05651 0.20663 -0.13050 33 2PX 0.00426 -0.04323 -0.03189 0.03117 -0.01282 34 2PY 0.07293 -0.00828 -0.02840 0.18484 -0.18764 35 2PZ -0.02961 -0.00188 -0.04853 -0.27057 0.22707 36 3S -0.46224 -0.21259 -0.04960 0.82105 -1.15283 37 3PX -0.09571 -0.10387 -0.52423 0.21747 -0.02128 38 3PY -0.16140 -0.02969 -0.17617 -0.42428 -0.46709 39 3PZ 0.24164 0.05307 -0.07727 -0.33906 -0.04850 40 4XX -0.03126 0.05658 0.24047 0.18818 0.10045 41 4YY 0.12957 -0.05523 -0.19207 -0.23532 -0.18623 42 4ZZ -0.11279 -0.00417 -0.07233 0.01840 0.14306 43 4XY 0.05565 0.10641 0.04061 -0.10298 -0.04621 44 4XZ -0.00517 0.14863 0.26667 -0.14026 -0.03231 45 4YZ 0.16180 0.02058 0.00687 0.04291 -0.14944 46 6 H 1S -0.11878 0.00273 0.13776 0.11307 0.21186 47 2S 0.13204 0.01703 0.01393 0.01871 0.23026 48 3PX 0.01339 0.00847 0.07105 -0.05657 0.00137 49 3PY 0.16166 -0.01235 -0.06263 -0.13791 -0.05695 50 3PZ -0.18472 0.00359 0.07319 0.09402 0.11877 51 7 H 1S 0.01777 -0.18136 -0.27382 -0.00343 0.05339 52 2S -0.05710 0.15579 -0.04388 -0.23767 0.01833 53 3PX 0.03841 -0.01662 0.00630 -0.01846 -0.04620 54 3PY -0.06431 0.10083 0.13080 0.04739 0.04236 55 3PZ 0.09980 -0.19981 -0.16350 0.02889 0.01626 56 8 H 1S 0.06716 0.15450 0.03830 -0.22244 -0.01234 57 2S 0.01066 -0.05483 0.14472 -0.24896 0.07759 58 3PX -0.04336 -0.01695 0.03219 0.00771 0.06260 59 3PY -0.04049 -0.06647 0.04583 0.10656 0.05054 60 3PZ -0.01040 0.17624 0.08467 -0.14450 -0.04460 61 9 C 1S 0.00487 -0.00198 -0.00096 -0.01297 -0.01840 62 2S 0.18074 -0.04458 0.05323 0.20624 0.14310 63 2PX 0.00373 0.04371 -0.03179 0.03035 0.01109 64 2PY 0.06994 0.00949 -0.02954 0.18590 0.19771 65 2PZ 0.02386 -0.00097 0.04640 0.26629 0.22805 66 3S -0.45299 0.21512 -0.05159 0.80655 1.12776 67 3PX -0.09603 0.11097 -0.52346 0.21622 0.00301 68 3PY -0.15973 0.02909 -0.17750 -0.42421 0.45753 69 3PZ -0.23068 0.05229 0.08142 0.34449 -0.06765 70 4XX -0.03479 -0.05841 0.24119 0.18858 -0.10357 71 4YY 0.12666 0.05709 -0.19310 -0.23752 0.18728 72 4ZZ -0.10536 0.00419 -0.07129 0.02064 -0.14041 73 4XY 0.05755 -0.10577 0.03598 -0.10120 0.04657 74 4XZ 0.00460 0.15369 -0.26438 0.14156 -0.04754 75 4YZ -0.15747 0.01878 -0.00245 -0.03781 -0.15735 76 10 H 1S 0.01842 0.18426 -0.27154 -0.00373 -0.04903 77 2S -0.05821 -0.15635 -0.04603 -0.23523 -0.03182 78 3PX 0.03808 0.01701 0.00547 -0.01861 0.04739 79 3PY -0.06667 -0.10433 0.13182 0.04776 -0.04682 80 3PZ -0.09996 -0.20092 0.15958 -0.02894 0.02526 81 11 H 1S -0.11637 -0.00367 0.13954 0.11554 -0.21357 82 2S 0.13198 -0.01703 0.01540 0.02115 -0.22819 83 3PX 0.01344 -0.00973 0.07114 -0.05617 0.00002 84 3PY 0.16428 0.01325 -0.06379 -0.13938 0.05548 85 3PZ 0.18170 0.00437 -0.07323 -0.09376 0.12045 86 12 H 1S 0.07012 -0.15657 0.03679 -0.22133 0.01736 87 2S 0.00907 0.05222 0.14503 -0.24819 -0.07408 88 3PX -0.04350 0.01612 0.03301 0.00796 -0.06381 89 3PY -0.04308 0.06863 0.04553 0.10804 -0.05389 90 3PZ 0.00800 0.17732 -0.08325 0.14265 -0.04741 91 13 C 1S -0.00150 -0.00040 0.03852 -0.06284 -0.00373 92 2S 0.00635 -0.00514 0.39467 -0.89058 -0.03714 93 2PX 0.01984 -0.00038 -0.01543 -0.08545 0.00538 94 2PY -0.03090 0.00074 -0.04375 0.12036 -0.00342 95 2PZ -0.00018 0.00915 0.00038 -0.00060 -0.05372 96 3S 0.14333 0.02795 -2.53098 4.35925 0.26795 97 3PX -0.41998 -0.00802 0.43876 -1.67574 -0.06052 98 3PY -0.06860 -0.00350 0.39645 -1.21388 -0.06245 99 3PZ 0.00484 0.21561 -0.00023 0.01108 -0.62718 100 4XX 0.12491 0.00080 -0.04708 0.03416 -0.00335 101 4YY -0.01479 0.00010 0.08559 0.18851 0.00408 102 4ZZ -0.10443 -0.00081 -0.04401 -0.17949 -0.00114 103 4XY 0.12562 0.00033 0.01598 0.01933 -0.00033 104 4XZ -0.00201 0.04192 0.00104 0.00117 -0.37773 105 4YZ 0.00026 0.08240 -0.00073 -0.00258 -0.03006 106 14 H 1S 0.07843 -0.15620 0.13522 -0.15100 0.14650 107 2S -0.01996 0.04904 0.08635 -0.01426 0.12257 108 3PX -0.02090 0.09457 -0.00038 0.03411 -0.22761 109 3PY 0.00929 -0.14103 0.01616 0.02830 0.07359 110 3PZ 0.00886 0.06660 -0.01548 0.00804 0.00896 111 15 H 1S 0.08057 0.15338 0.13717 -0.15006 -0.17115 112 2S -0.01774 -0.05024 0.08652 -0.01219 -0.14090 113 3PX -0.01637 -0.09448 -0.00224 0.03277 0.22617 114 3PY 0.00827 0.14143 0.01831 0.02828 -0.07389 115 3PZ -0.00885 0.06432 0.01628 -0.00886 0.01129 116 16 N 1S -0.01148 0.00031 -0.04460 0.05780 0.00124 117 2S -0.24886 0.00402 -0.58307 0.79528 0.01717 118 2PX -0.20254 0.00252 -0.45482 0.15494 -0.00446 119 2PY -0.14168 -0.00003 -0.27675 -0.43199 0.00172 120 2PZ 0.00443 -0.01243 0.00362 0.00561 -0.58744 121 3S 0.71497 -0.01452 2.04459 -2.77135 -0.06893 122 3PX 0.09815 -0.01040 1.52404 -0.56817 0.03381 123 3PY -0.07774 -0.00196 1.04351 1.17582 -0.03284 124 3PZ -0.00294 0.19105 -0.01050 -0.01932 2.27270 125 4XX 0.08107 -0.00102 0.22791 0.29761 0.00682 126 4YY 0.34916 0.00111 -0.32017 -0.08092 -0.00245 127 4ZZ -0.48396 0.00102 -0.07482 -0.00331 -0.00007 128 4XY 0.32402 0.00433 -0.01416 0.04766 0.00185 129 4XZ -0.00222 0.67154 0.00417 -0.00151 -0.10019 130 4YZ 0.00084 -0.02126 0.00283 0.00141 -0.10166 131 17 C 1S 0.00137 0.00020 -0.02314 0.01965 0.00079 132 2S -0.14461 0.00234 -0.19825 0.38025 0.02399 133 2PX -0.13196 0.00021 -0.01775 0.00650 0.00264 134 2PY 0.01428 0.00109 -0.10526 0.11698 0.00466 135 2PZ -0.00015 0.04872 0.00116 -0.00055 -0.08566 136 3S 0.08046 0.00232 -0.30505 -0.24711 -0.02703 137 3PX -0.20037 -0.02667 2.33142 -4.06665 -0.19446 138 3PY -0.32364 -0.01548 1.12595 -2.11302 -0.09456 139 3PZ 0.00021 -0.20991 -0.00932 0.01479 0.12051 140 4XX 0.02232 0.00013 0.02280 -0.02153 -0.00271 141 4YY -0.02665 -0.00006 -0.09460 -0.00166 -0.00400 142 4ZZ -0.02041 -0.00027 0.04884 -0.07136 0.00125 143 4XY -0.01375 0.00019 -0.06674 0.08996 0.00643 144 4XZ -0.00099 -0.05248 0.00028 -0.00043 -0.01523 145 4YZ -0.00013 -0.01016 0.00109 -0.00042 -0.01683 146 18 N 1S 0.00422 0.00024 -0.02076 0.03426 0.00148 147 2S 0.02213 0.00470 -0.41286 0.60409 0.02657 148 2PX -0.01986 -0.00044 0.04861 -0.08848 -0.00435 149 2PY -0.03323 -0.00037 -0.02056 -0.00731 -0.00038 150 2PZ -0.00040 -0.02446 0.00013 0.00018 -0.02815 151 3S -0.35019 -0.03065 2.66754 -4.29572 -0.19343 152 3PX -0.11336 -0.00792 0.66702 -1.04277 -0.04481 153 3PY 0.02426 -0.00349 0.41635 -0.58881 -0.02716 154 3PZ 0.00102 0.07832 -0.00255 0.00394 0.01257 155 4XX 0.03701 0.00079 -0.11340 0.17358 0.01062 156 4YY 0.00881 0.00028 0.16301 -0.01295 0.00731 157 4ZZ -0.03306 -0.00027 -0.11531 -0.05342 -0.01372 158 4XY 0.00093 0.00047 -0.01875 -0.00748 -0.00447 159 4XZ 0.00222 -0.01173 -0.00052 -0.00035 0.15875 160 4YZ -0.00221 0.06491 -0.00160 -0.00137 0.08495 101 102 103 104 105 V V V V V Eigenvalues -- 1.68961 1.76400 1.77189 1.81552 1.82010 1 1 C 1S -0.02596 -0.00010 0.00513 -0.00003 -0.01554 2 2S -0.33212 -0.00148 -0.04569 0.00018 -0.05514 3 2PX -0.01846 -0.00009 0.08229 -0.00013 -0.04488 4 2PY 0.04968 -0.00008 0.04416 -0.00023 0.02050 5 2PZ 0.00150 -0.00695 -0.00010 -0.00109 -0.00045 6 3S 1.12232 0.00587 -0.49863 0.00072 0.33607 7 3PX -0.63396 -0.00219 0.32734 -0.00101 -0.15973 8 3PY 0.26065 -0.00010 0.05601 0.00089 -0.15125 9 3PZ 0.02016 0.12922 -0.00011 0.06386 0.00242 10 4XX 0.16824 0.00066 0.00844 -0.00018 0.04948 11 4YY -0.31627 -0.00031 0.06533 -0.00043 -0.02603 12 4ZZ 0.16553 -0.00021 -0.07764 0.00050 -0.04458 13 4XY -0.01740 -0.00001 -0.21491 0.00016 0.01831 14 4XZ -0.01132 -0.05976 0.00129 -0.03261 0.00016 15 4YZ 0.00858 -0.01731 -0.00218 -0.01186 0.00130 16 2 H 1S -0.17824 0.01122 0.05819 0.00493 -0.02168 17 2S -0.08738 0.03472 0.00328 0.01582 0.03822 18 3PX -0.05560 -0.02390 -0.01772 0.23373 0.00048 19 3PY -0.10525 0.07435 0.05362 -0.39749 0.01207 20 3PZ -0.06640 0.06662 0.00138 -0.24828 -0.01000 21 3 H 1S -0.19067 -0.01171 0.05960 -0.00558 -0.02398 22 2S -0.09843 -0.03589 0.00257 -0.01578 0.03798 23 3PX -0.06552 0.02356 -0.01743 -0.23259 0.00097 24 3PY -0.10565 -0.07368 0.05384 0.39454 0.01204 25 3PZ 0.06424 0.06759 -0.00130 -0.25325 0.00861 26 4 H 1S 0.03402 -0.00032 -0.18393 0.00044 -0.03378 27 2S 0.07470 -0.00031 0.07126 0.00024 -0.02578 28 3PX 0.11909 0.00040 -0.17654 -0.00074 0.03004 29 3PY 0.10050 -0.00022 -0.05144 0.00259 0.04921 30 3PZ -0.00423 -0.08344 0.00032 0.52800 -0.00086 31 5 C 1S 0.00763 -0.00141 0.00463 -0.00229 -0.00521 32 2S 0.13810 0.19826 -0.02406 0.06402 0.03274 33 2PX -0.01826 0.01400 -0.00703 -0.01524 0.04684 34 2PY 0.09243 0.04628 -0.00474 0.06784 0.03846 35 2PZ -0.01806 -0.07248 -0.01160 0.00599 -0.05568 36 3S -0.36236 -0.22673 0.23591 -0.03171 0.17327 37 3PX -0.22880 -0.14706 -0.12389 0.05460 -0.34937 38 3PY -0.00567 0.04556 0.08275 -0.22037 0.02578 39 3PZ 0.24208 0.11884 -0.26579 -0.14442 0.02360 40 4XX -0.10529 0.00648 -0.02603 0.11949 0.00364 41 4YY 0.11905 0.00504 -0.06631 -0.01398 -0.02887 42 4ZZ 0.00047 -0.06770 0.13567 -0.13211 0.00471 43 4XY 0.00701 0.11809 0.00531 -0.04911 0.26772 44 4XZ 0.20411 0.01652 0.10460 -0.01475 0.03392 45 4YZ 0.04671 0.04676 -0.12615 -0.07374 0.02230 46 6 H 1S -0.06527 -0.01725 0.04208 0.13340 -0.03558 47 2S -0.00131 0.02076 0.01121 0.08473 -0.02024 48 3PX 0.01496 0.12327 -0.07792 -0.03059 -0.15259 49 3PY -0.02018 -0.02141 0.00401 0.07525 -0.03043 50 3PZ -0.05388 -0.00301 0.03619 0.04257 -0.00194 51 7 H 1S 0.09062 -0.06951 -0.02547 -0.05256 -0.17763 52 2S -0.15163 0.02754 0.02316 0.01441 -0.13769 53 3PX 0.02087 0.04426 0.05208 0.02119 0.22590 54 3PY -0.09327 0.03332 -0.10312 0.02071 -0.19719 55 3PZ -0.11584 0.06191 -0.02766 0.03079 -0.13917 56 8 H 1S 0.08589 0.12313 0.06071 -0.08377 0.20151 57 2S 0.06603 0.04656 -0.01575 -0.05979 0.00322 58 3PX -0.02301 0.00349 0.10097 -0.01169 0.24894 59 3PY -0.05832 -0.04176 0.07115 0.07871 0.12545 60 3PZ 0.06398 -0.03868 0.14270 0.06509 0.07968 61 9 C 1S 0.00899 0.00147 0.00466 0.00227 -0.00528 62 2S 0.13278 -0.19591 -0.02472 -0.06388 0.03291 63 2PX -0.01902 -0.01388 -0.00714 0.01506 0.04657 64 2PY 0.08003 -0.04656 -0.00500 -0.06751 0.03932 65 2PZ 0.00250 -0.07166 0.01126 0.00681 0.05523 66 3S -0.44929 0.22156 0.23635 0.03182 0.17272 67 3PX -0.22924 0.14754 -0.12382 -0.05406 -0.34767 68 3PY -0.04139 -0.04499 0.08588 0.21855 0.02479 69 3PZ -0.24071 0.11793 0.26509 -0.14706 -0.02387 70 4XX -0.09613 -0.00785 -0.02628 -0.11934 0.00508 71 4YY 0.10572 -0.00352 -0.06356 0.01251 -0.02948 72 4ZZ 0.00800 0.06718 0.13345 0.13336 0.00349 73 4XY 0.00228 -0.11780 0.00321 0.04963 0.26641 74 4XZ -0.20153 0.01813 -0.10454 -0.01600 -0.03658 75 4YZ -0.03849 0.04632 0.12905 -0.07194 -0.02093 76 10 H 1S 0.09342 0.07059 -0.02465 0.05226 -0.17751 77 2S -0.14793 -0.02749 0.02238 -0.01441 -0.13692 78 3PX 0.01798 -0.04446 0.05083 -0.02117 0.22545 79 3PY -0.08851 -0.03330 -0.10173 -0.02019 -0.19545 80 3PZ 0.11504 0.06213 0.02758 0.03067 0.14170 81 11 H 1S -0.04993 0.01646 0.04197 -0.13346 -0.03466 82 2S 0.01553 -0.01972 0.01131 -0.08451 -0.01970 83 3PX 0.01560 -0.12293 -0.07601 0.03099 -0.15318 84 3PY -0.02326 0.02058 0.00332 -0.07470 -0.02973 85 3PZ 0.04587 -0.00323 -0.03630 0.04354 0.00156 86 12 H 1S 0.08511 -0.12231 0.06008 0.08411 0.19996 87 2S 0.07231 -0.04664 -0.01544 0.05929 0.00344 88 3PX -0.01862 -0.00374 0.10031 0.01152 0.24881 89 3PY -0.05504 0.04055 0.06834 -0.07806 0.12488 90 3PZ -0.05995 -0.03815 -0.14162 0.06615 -0.08100 91 13 C 1S -0.10575 -0.00012 -0.00135 -0.00008 -0.02635 92 2S -1.00707 -0.00191 0.11997 -0.00101 -0.27749 93 2PX 0.17746 0.00004 0.05376 0.00013 0.04787 94 2PY -0.10861 0.00073 0.00030 -0.00045 -0.06731 95 2PZ 0.00252 0.07061 0.00011 -0.03247 0.00030 96 3S 7.51848 0.01200 -1.05229 0.00583 2.14337 97 3PX -1.51934 -0.00298 0.26841 -0.00102 -0.39692 98 3PY -1.60339 -0.00360 -0.72220 0.00094 -0.23909 99 3PZ 0.03378 -0.28895 0.00415 0.19997 0.00270 100 4XX -0.10268 -0.00037 -0.05628 0.00013 0.01225 101 4YY 0.09785 -0.00388 0.47657 -0.00003 -0.03202 102 4ZZ -0.01362 0.00433 -0.38774 -0.00007 0.03272 103 4XY 0.04695 -0.00113 0.21782 0.00011 -0.03476 104 4XZ 0.01228 -0.06038 -0.00127 0.03215 0.00005 105 4YZ 0.00105 -0.33086 -0.00670 0.01457 0.00119 106 14 H 1S -0.36600 0.22340 0.19526 -0.02406 -0.12411 107 2S -0.28035 0.00731 0.18865 -0.08383 -0.13529 108 3PX -0.01836 -0.04712 0.02019 0.00406 0.00981 109 3PY -0.01233 0.03130 0.20837 0.01484 -0.07415 110 3PZ -0.02480 0.11603 -0.08056 -0.03795 0.02013 111 15 H 1S -0.35383 -0.22501 0.19513 0.02359 -0.12299 112 2S -0.27044 -0.00801 0.18800 0.08242 -0.13505 113 3PX -0.03417 0.04665 0.02023 -0.00395 0.00978 114 3PY -0.00679 -0.03045 0.20922 -0.01573 -0.07441 115 3PZ 0.02348 0.11613 0.07785 -0.03777 -0.01983 116 16 N 1S 0.03923 0.00008 0.02635 0.00004 0.01704 117 2S 0.54475 0.00050 -0.00475 0.00093 0.39266 118 2PX -0.10648 0.00032 -0.04632 -0.00006 -0.08496 119 2PY 0.25014 0.00051 -0.02210 0.00045 0.01382 120 2PZ 0.01791 0.07613 0.00037 0.03810 -0.00022 121 3S -2.12970 -0.00266 -0.52889 -0.00254 -1.11751 122 3PX 0.95506 -0.00203 0.80922 0.00024 0.31453 123 3PY -1.65480 -0.00354 0.57257 -0.00187 -0.27047 124 3PZ -0.06878 -0.10583 -0.00283 -0.08963 0.00119 125 4XX 0.13936 0.00058 -0.18456 0.00001 0.02155 126 4YY -0.01114 0.00087 0.26227 0.00020 -0.02669 127 4ZZ 0.01127 -0.00122 0.03851 -0.00017 0.02553 128 4XY 0.04085 -0.00005 0.10519 0.00002 0.01519 129 4XZ 0.00342 0.00203 0.00027 0.00990 0.00001 130 4YZ 0.00249 0.08794 -0.00123 0.02664 0.00021 131 17 C 1S 0.02261 0.00006 -0.00066 0.00001 0.01050 132 2S 0.67026 0.00154 -0.31526 0.00021 0.12910 133 2PX 0.08267 0.00073 -0.28877 0.00005 0.04027 134 2PY 0.14317 0.00019 0.02808 -0.00007 0.06193 135 2PZ 0.00191 -0.05439 -0.00008 -0.01282 -0.00040 136 3S -0.78844 0.00149 -1.05094 -0.00008 0.06427 137 3PX -5.28313 -0.01136 1.55568 -0.00324 -1.51475 138 3PY -2.54737 -0.00586 1.19120 -0.00213 -0.90366 139 3PZ 0.01324 0.05757 -0.00803 -0.00753 0.00569 140 4XX -0.08446 0.00016 -0.12013 0.00024 0.10411 141 4YY -0.10953 -0.00539 0.04779 -0.00130 0.25490 142 4ZZ 0.05242 0.00512 0.11106 0.00099 -0.36935 143 4XY 0.18833 0.00165 0.06939 0.00011 -0.15904 144 4XZ -0.00094 0.24828 0.00020 0.07336 0.00079 145 4YZ 0.00163 -0.45721 -0.00055 -0.15343 -0.00478 146 18 N 1S 0.03935 0.00009 -0.01717 0.00002 0.00911 147 2S 0.71835 0.00238 -0.44977 0.00055 0.28290 148 2PX -0.11500 0.00009 -0.05220 0.00000 0.00138 149 2PY -0.00060 -0.00005 0.06377 -0.00007 -0.02331 150 2PZ 0.00084 -0.00327 -0.00034 0.00146 0.00006 151 3S -5.20679 -0.01348 2.41472 -0.00363 -1.71672 152 3PX -1.19761 -0.00369 0.79269 -0.00100 -0.46867 153 3PY -0.74381 -0.00170 0.16460 -0.00030 -0.17882 154 3PZ 0.00501 0.00247 -0.00137 -0.00212 0.00154 155 4XX 0.29484 0.00010 0.26744 -0.00029 -0.06572 156 4YY 0.19136 0.00786 -0.21656 0.00140 -0.26910 157 4ZZ -0.37512 -0.00772 -0.09469 -0.00106 0.34018 158 4XY -0.16991 -0.00122 -0.29372 0.00002 0.22823 159 4XZ -0.00416 -0.22808 0.00095 -0.08572 -0.00133 160 4YZ -0.00720 0.67024 0.00238 0.15877 0.00467 106 107 108 109 110 V V V V V Eigenvalues -- 1.82643 1.83822 1.86022 1.86798 1.89066 1 1 C 1S -0.00006 -0.00138 -0.00004 0.00120 -0.00281 2 2S -0.00040 -0.09291 -0.00041 -0.03408 -0.01202 3 2PX 0.00005 0.08922 0.00018 -0.03194 0.00671 4 2PY -0.00016 -0.05960 0.00046 0.11488 0.00774 5 2PZ 0.05557 0.00010 -0.15316 0.00098 -0.12549 6 3S 0.00203 -0.06626 -0.00188 -0.11637 -0.00294 7 3PX -0.00257 -0.22586 0.00115 0.10755 0.03983 8 3PY 0.00125 0.54165 0.00132 -0.10175 0.02085 9 3PZ -0.23731 -0.00208 0.50629 -0.00415 0.64837 10 4XX -0.00065 -0.18250 0.00131 0.27137 -0.05852 11 4YY -0.00228 -0.08879 0.00337 -0.09379 0.00154 12 4ZZ 0.00299 0.28557 -0.00496 -0.15739 0.03045 13 4XY 0.00211 0.19106 -0.00373 -0.22980 -0.08111 14 4XZ -0.01245 -0.00179 0.10380 0.00085 -0.06873 15 4YZ -0.17473 0.00351 0.46625 -0.00546 0.32668 16 2 H 1S -0.12561 -0.17883 0.35115 0.11048 0.28282 17 2S -0.04360 -0.05280 0.02889 -0.00259 0.07724 18 3PX -0.01176 0.06723 -0.07628 -0.10487 -0.10770 19 3PY 0.06926 -0.12646 -0.03956 0.05905 0.10169 20 3PZ 0.13927 0.01990 -0.26963 -0.05704 -0.08979 21 3 H 1S 0.12331 -0.17986 -0.34944 0.11758 -0.32129 22 2S 0.04308 -0.05355 -0.02784 -0.00236 -0.04599 23 3PX 0.01230 0.06743 0.07499 -0.10674 0.08221 24 3PY -0.06926 -0.12628 0.03759 0.05870 -0.13069 25 3PZ 0.13991 -0.01975 -0.26878 0.06167 -0.09478 26 4 H 1S 0.00207 0.29463 -0.00305 -0.24023 -0.03656 27 2S 0.00050 0.11115 0.00075 0.04707 0.02264 28 3PX 0.00076 0.02351 -0.00061 -0.02621 -0.02626 29 3PY -0.00103 -0.21074 0.00131 0.20424 -0.00751 30 3PZ -0.02803 0.00115 -0.07767 -0.00044 -0.27188 31 5 C 1S -0.00253 -0.00850 0.02056 0.00774 0.00285 32 2S 0.04873 0.03146 0.05524 0.01897 0.01893 33 2PX -0.02886 -0.02583 0.02389 -0.07910 0.06710 34 2PY 0.01980 0.01369 -0.06879 0.07020 0.11359 35 2PZ -0.01792 -0.08786 -0.00791 0.03056 0.09750 36 3S -0.03279 0.27264 -0.43917 -0.14944 -0.13021 37 3PX 0.14684 -0.06637 -0.19512 0.04241 -0.33765 38 3PY -0.00535 0.18526 0.04815 -0.20671 -0.62133 39 3PZ 0.00578 -0.06328 0.22984 0.02648 -0.34921 40 4XX -0.01242 -0.09570 -0.12184 0.09009 0.39480 41 4YY 0.02149 -0.07469 -0.04756 0.09309 -0.11375 42 4ZZ -0.03191 0.14458 0.24213 -0.15956 -0.28879 43 4XY -0.05516 0.01883 0.12758 -0.23002 0.09501 44 4XZ -0.01664 0.10812 0.04131 0.11821 0.00153 45 4YZ 0.00159 0.08383 0.04466 -0.11279 -0.18263 46 6 H 1S 0.00655 -0.13587 -0.10666 0.16555 0.42767 47 2S 0.01204 -0.01583 -0.01287 -0.02694 0.07549 48 3PX -0.38646 0.23332 -0.03590 0.02531 0.04838 49 3PY 0.03682 -0.13461 -0.10997 0.11757 0.21587 50 3PZ 0.01175 -0.02347 -0.02603 0.01602 0.07543 51 7 H 1S 0.05072 0.00615 0.03032 0.08137 -0.36762 52 2S 0.04522 0.04004 -0.01976 -0.06324 -0.03260 53 3PX 0.14460 -0.08465 0.04756 -0.10589 0.12507 54 3PY -0.29071 0.09395 -0.10808 0.10510 0.12118 55 3PZ -0.16769 0.05864 -0.09870 -0.01722 0.09887 56 8 H 1S -0.04517 0.08175 0.25921 -0.19439 -0.09020 57 2S -0.03283 -0.00787 -0.02476 -0.00436 0.01067 58 3PX 0.18524 -0.09110 0.13178 -0.17341 0.05516 59 3PY 0.26146 -0.17728 -0.00611 0.01814 0.13988 60 3PZ 0.18852 -0.10320 -0.03798 0.09459 0.10382 61 9 C 1S 0.00240 -0.00851 -0.02022 0.00818 0.00552 62 2S -0.04787 0.03212 -0.05485 0.02019 0.00778 63 2PX 0.02866 -0.02634 -0.02466 -0.07839 -0.02570 64 2PY -0.01964 0.01517 0.06995 0.06836 -0.10630 65 2PZ -0.01646 0.08736 -0.01064 -0.03174 0.05446 66 3S 0.03521 0.27112 0.43090 -0.16084 -0.18656 67 3PX -0.14711 -0.06523 0.19240 0.03780 0.18347 68 3PY 0.00746 0.18355 -0.05260 -0.20710 0.45189 69 3PZ 0.00497 0.06263 0.23003 -0.02800 -0.45822 70 4XX 0.01094 -0.09450 0.12628 0.08848 -0.26318 71 4YY -0.02201 -0.07620 0.05016 0.09446 0.09549 72 4ZZ 0.03336 0.14466 -0.24824 -0.15769 0.17936 73 4XY 0.05601 0.01748 -0.13026 -0.22914 0.00718 74 4XZ -0.01786 -0.10865 0.04170 -0.11564 -0.00321 75 4YZ 0.00131 -0.07980 0.04377 0.10864 -0.21010 76 10 H 1S -0.05046 0.00578 -0.03168 0.08159 0.24519 77 2S -0.04543 0.04029 0.01954 -0.06335 0.04308 78 3PX -0.14521 -0.08205 -0.04910 -0.10474 -0.06262 79 3PY 0.29043 0.08955 0.11183 0.10297 -0.05690 80 3PZ -0.17241 -0.05837 -0.10255 0.01803 0.02925 81 11 H 1S -0.00828 -0.13423 0.11245 0.16418 -0.35393 82 2S -0.01240 -0.01481 0.01250 -0.02654 -0.05324 83 3PX 0.38998 0.22864 0.04049 0.02436 0.05863 84 3PY -0.03910 -0.13354 0.11398 0.11513 -0.14636 85 3PZ 0.01334 0.02502 -0.02763 -0.01734 0.09714 86 12 H 1S 0.04662 0.08094 -0.26232 -0.18935 0.14432 87 2S 0.03243 -0.00853 0.02519 -0.00423 0.01419 88 3PX -0.18735 -0.08848 -0.13568 -0.17040 -0.03080 89 3PY -0.26216 -0.17199 0.00551 0.01744 -0.12941 90 3PZ 0.19335 0.10272 -0.03887 -0.09457 0.15389 91 13 C 1S -0.00024 -0.02872 -0.00046 -0.05162 -0.00398 92 2S -0.00259 -0.28419 -0.00257 -0.27652 -0.07506 93 2PX 0.00049 0.10146 0.00073 0.10194 -0.00666 94 2PY -0.00025 -0.02511 -0.00093 -0.07516 0.01365 95 2PZ -0.00832 0.00032 -0.09113 0.00139 -0.01161 96 3S 0.01797 1.46937 0.01519 2.07784 0.31004 97 3PX -0.00488 -0.39514 -0.00303 -0.26652 -0.18400 98 3PY -0.00407 -0.82800 -0.00269 -0.46049 -0.04725 99 3PZ 0.03056 0.00491 0.18521 0.00191 0.19647 100 4XX 0.00049 0.01746 0.00098 -0.04931 0.02435 101 4YY 0.00036 0.27753 0.00191 -0.05224 -0.02096 102 4ZZ -0.00060 -0.23627 -0.00364 -0.00091 0.00499 103 4XY 0.00023 0.11662 0.00269 0.22810 0.06777 104 4XZ 0.05069 -0.00149 -0.09614 -0.00017 -0.02550 105 4YZ -0.00079 -0.00404 0.26760 -0.00222 -0.02906 106 14 H 1S -0.00506 -0.00433 -0.16468 -0.16057 -0.03930 107 2S -0.01588 0.00042 -0.00838 -0.01834 -0.06428 108 3PX 0.01138 0.04502 -0.05658 -0.00275 0.03892 109 3PY 0.05485 0.03664 0.04200 -0.05267 -0.01551 110 3PZ -0.05880 -0.01074 -0.16822 -0.00283 0.02758 111 15 H 1S 0.00366 -0.00474 0.16252 -0.16354 0.00874 112 2S 0.01463 0.00028 0.00850 -0.01820 0.05942 113 3PX -0.01095 0.04509 0.05753 -0.00398 -0.01588 114 3PY -0.05627 0.03813 -0.04451 -0.05154 0.00456 115 3PZ -0.05847 0.01177 -0.16783 0.00677 0.02155 116 16 N 1S 0.00021 0.02164 -0.00044 -0.01354 -0.02315 117 2S 0.00268 0.41317 0.00090 0.26194 -0.03278 118 2PX -0.00057 -0.11202 -0.00102 -0.18828 0.02968 119 2PY 0.00014 -0.01248 0.00076 0.12493 0.01847 120 2PZ 0.01063 0.00014 -0.11328 0.00071 0.02965 121 3S -0.00945 -1.31793 0.00442 -0.38535 0.41919 122 3PX 0.00270 0.85374 0.00594 0.73898 -0.01139 123 3PY -0.00216 0.02696 -0.00297 -0.51999 -0.07514 124 3PZ -0.01623 -0.00013 0.35940 -0.00173 -0.07052 125 4XX 0.00048 -0.02984 -0.00089 -0.03360 -0.02404 126 4YY 0.00012 0.06648 -0.00032 -0.03153 -0.02137 127 4ZZ -0.00011 0.01182 -0.00053 -0.02040 -0.03555 128 4XY 0.00005 0.07403 0.00046 0.01684 0.01131 129 4XZ -0.02104 0.00012 0.02965 -0.00029 0.02997 130 4YZ 0.02839 -0.00045 0.01034 -0.00014 -0.01426 131 17 C 1S 0.00003 0.00009 -0.00006 -0.00544 0.00005 132 2S 0.00137 0.03432 0.00013 0.06238 0.04545 133 2PX -0.00005 -0.15678 -0.00182 -0.09680 -0.01906 134 2PY -0.00010 -0.01288 -0.00070 0.00921 -0.00290 135 2PZ -0.03410 0.00033 0.00176 0.00006 -0.03130 136 3S -0.00369 -1.44000 -0.01088 -0.58617 -0.20547 137 3PX -0.01168 -0.12202 -0.00206 -0.76480 -0.25432 138 3PY -0.00564 0.14706 -0.00101 -0.40674 -0.11372 139 3PZ 0.10535 -0.00173 -0.08447 0.00366 -0.07634 140 4XX 0.00066 0.02119 0.00057 0.08288 0.00066 141 4YY 0.00047 0.24431 -0.00056 0.22937 -0.02937 142 4ZZ -0.00168 -0.32484 -0.00111 -0.40654 -0.00021 143 4XY -0.00052 -0.13413 -0.00025 -0.14145 0.02582 144 4XZ 0.08725 0.00009 0.05908 0.00046 -0.04318 145 4YZ -0.12076 -0.00317 -0.16638 -0.00371 0.06130 146 18 N 1S 0.00007 -0.00541 -0.00004 0.00266 0.00001 147 2S 0.00115 -0.23792 -0.00265 -0.03794 -0.01763 148 2PX -0.00034 -0.05916 -0.00114 -0.06560 -0.02745 149 2PY -0.00011 -0.00664 -0.00057 -0.02879 -0.01161 150 2PZ 0.01930 -0.00006 -0.00954 0.00030 -0.00892 151 3S -0.01046 0.76561 0.00526 -0.42991 -0.12131 152 3PX -0.00233 0.35919 0.00290 -0.02363 0.00489 153 3PY -0.00138 0.08021 0.00137 -0.03340 -0.01020 154 3PZ -0.05480 -0.00020 0.03350 -0.00015 0.04308 155 4XX -0.00049 0.04780 0.00011 0.00720 0.02869 156 4YY -0.00063 -0.35205 -0.00046 -0.29786 -0.00936 157 4ZZ 0.00118 0.28930 0.00007 0.28526 -0.02807 158 4XY 0.00111 0.05798 0.00057 0.12652 -0.00579 159 4XZ -0.08417 0.00050 -0.06463 -0.00058 0.08384 160 4YZ 0.12169 0.00393 0.15153 0.00322 -0.01350 111 112 113 114 115 V V V V V Eigenvalues -- 1.89084 1.90511 1.90873 1.92022 1.94659 1 1 C 1S -0.01143 -0.02859 0.01851 0.00018 0.00007 2 2S -0.04788 -0.10163 0.06904 0.00034 0.00101 3 2PX 0.02762 -0.04584 0.14705 0.00048 -0.00008 4 2PY 0.03718 -0.13840 -0.05343 0.00033 0.00019 5 2PZ 0.03015 0.00100 0.00045 -0.06701 0.05539 6 3S -0.02669 1.05560 -0.82886 -0.00502 -0.00286 7 3PX 0.18551 -0.78868 0.13452 0.00283 0.00171 8 3PY 0.06809 0.25554 0.65165 -0.00106 -0.00117 9 3PZ -0.15494 -0.00470 -0.00395 0.08094 -0.21971 10 4XX -0.24844 0.00619 -0.30818 0.00107 -0.00072 11 4YY -0.00199 -0.20784 -0.06082 0.00256 -0.00077 12 4ZZ 0.13816 0.17951 0.35669 -0.00305 0.00138 13 4XY -0.34269 0.29675 -0.00285 -0.00059 0.00049 14 4XZ 0.01662 -0.00199 -0.00095 -0.01003 0.06071 15 4YZ -0.07878 0.00207 0.00256 0.16937 -0.11668 16 2 H 1S -0.15032 -0.21054 -0.14868 0.10359 -0.11605 17 2S 0.05139 -0.05659 0.05758 -0.02390 0.00986 18 3PX -0.03401 0.14649 0.03825 -0.14104 -0.00835 19 3PY -0.08423 -0.10131 -0.13640 -0.01810 0.12096 20 3PZ 0.03704 0.00486 0.03728 -0.13885 0.15492 21 3 H 1S -0.00478 -0.20888 -0.14861 -0.10095 0.11635 22 2S 0.08049 -0.05583 0.05820 0.02391 -0.00927 23 3PX -0.07850 0.14700 0.03875 0.14062 0.00791 24 3PY -0.02985 -0.10141 -0.13693 0.01821 -0.11956 25 3PZ 0.00899 -0.00269 -0.03569 -0.13831 0.15602 26 4 H 1S -0.15914 0.28450 0.31886 -0.00093 0.00009 27 2S 0.09533 0.00493 0.09313 -0.00019 0.00001 28 3PX -0.11563 0.12335 -0.03776 0.00001 -0.00002 29 3PY -0.02377 -0.13485 -0.21597 -0.00020 -0.00052 30 3PZ 0.06371 0.00075 0.00111 -0.16797 -0.04036 31 5 C 1S 0.01786 -0.00313 0.01094 0.00184 0.00340 32 2S 0.05332 0.00757 0.01609 0.03176 0.04114 33 2PX 0.07741 0.00056 -0.07589 -0.14498 -0.05152 34 2PY -0.01348 0.13218 -0.04057 0.01828 0.05817 35 2PZ 0.07611 -0.00354 0.07926 -0.00583 0.00901 36 3S -0.67510 0.34617 -0.59005 -0.10598 -0.03968 37 3PX -0.26555 0.08892 0.34904 0.51455 0.27936 38 3PY -0.21775 -0.05139 -0.32503 -0.06959 -0.24777 39 3PZ 0.31738 -0.34786 0.34897 0.00495 -0.10639 40 4XX 0.20048 0.06880 0.12609 -0.08830 0.09243 41 4YY -0.00406 0.02153 0.01795 0.06251 -0.04863 42 4ZZ -0.18685 -0.03419 -0.19215 0.03240 -0.04935 43 4XY 0.20432 -0.04020 -0.19998 -0.35227 -0.13815 44 4XZ 0.00561 -0.04925 -0.04656 -0.10076 -0.02272 45 4YZ 0.11061 -0.37233 0.27867 -0.01623 -0.03801 46 6 H 1S 0.06098 0.25740 -0.03288 0.01140 0.13785 47 2S 0.03232 -0.07377 0.08187 0.01557 -0.00864 48 3PX 0.22752 -0.03288 -0.26154 -0.18294 0.10889 49 3PY 0.10099 0.18321 0.06927 -0.01582 0.05241 50 3PZ -0.06300 0.09087 -0.07623 0.02840 0.00870 51 7 H 1S -0.18648 -0.01887 0.15744 0.33021 0.05747 52 2S 0.03245 -0.06146 0.03966 -0.00685 0.05171 53 3PX 0.10981 0.04733 -0.00366 -0.25002 -0.05726 54 3PY 0.11463 -0.03334 -0.04986 0.06621 0.08234 55 3PZ 0.13233 0.15792 -0.18256 -0.10541 0.11152 56 8 H 1S 0.14166 -0.11232 -0.22235 -0.26870 -0.18227 57 2S 0.05381 -0.05501 0.02400 -0.02689 -0.05133 58 3PX 0.04154 0.01477 -0.00788 -0.25497 -0.08572 59 3PY -0.01431 0.08229 0.19701 -0.03693 0.01470 60 3PZ -0.13508 0.17030 0.04197 0.10229 -0.03724 61 9 C 1S 0.01748 -0.00313 0.01084 -0.00187 -0.00351 62 2S 0.05669 0.00725 0.01420 -0.03225 -0.04160 63 2PX 0.10037 0.00208 -0.07563 0.14422 0.05173 64 2PY 0.03630 0.13245 -0.04142 -0.01988 -0.05811 65 2PZ -0.11200 0.00157 -0.07923 -0.00518 0.01022 66 3S -0.66805 0.34670 -0.58427 0.10555 0.04304 67 3PX -0.39180 0.08186 0.34879 -0.51231 -0.27941 68 3PY -0.47303 -0.04861 -0.32858 0.07176 0.24715 69 3PZ -0.12559 0.35065 -0.34309 0.00113 -0.10881 70 4XX 0.35548 0.07055 0.12599 0.08701 -0.09200 71 4YY -0.05586 0.02821 0.01277 -0.06300 0.04671 72 4ZZ -0.29369 -0.04253 -0.18671 -0.03107 0.05066 73 4XY 0.22819 -0.03677 -0.19918 0.35017 0.13892 74 4XZ -0.00709 0.04922 0.04932 -0.10432 -0.02459 75 4YZ -0.02038 0.37251 -0.28160 -0.01768 -0.03740 76 10 H 1S -0.33262 -0.02353 0.15670 -0.32843 -0.05829 77 2S 0.01562 -0.06096 0.03899 0.00765 -0.05161 78 3PX 0.15642 0.05058 -0.00477 0.24924 0.05694 79 3PY 0.15338 -0.03565 -0.04685 -0.06826 -0.08033 80 3PZ -0.16370 -0.15791 0.18286 -0.10151 0.11215 81 11 H 1S 0.24480 0.25912 -0.03289 -0.01430 -0.13785 82 2S 0.06270 -0.07368 0.08107 -0.01476 0.00812 83 3PX 0.22592 -0.03142 -0.26099 0.18106 -0.10841 84 3PY 0.18588 0.18305 0.07109 0.01386 -0.05233 85 3PZ 0.02120 -0.09335 0.07510 0.02913 0.00908 86 12 H 1S 0.09041 -0.10980 -0.22308 0.26882 0.18266 87 2S 0.05260 -0.05487 0.02390 0.02668 0.05092 88 3PX 0.06434 0.01774 -0.00839 0.25462 0.08602 89 3PY 0.05045 0.08115 0.19597 0.03750 -0.01558 90 3PZ 0.07515 -0.17150 -0.04436 0.10322 -0.03692 91 13 C 1S -0.01560 -0.04553 0.02056 0.00036 0.00003 92 2S -0.30555 -0.43988 0.11727 0.00431 -0.00029 93 2PX -0.03073 0.13685 -0.03791 -0.00053 -0.00041 94 2PY 0.05870 -0.00690 0.07395 0.00020 -0.00156 95 2PZ 0.00314 0.00038 -0.00073 0.04721 -0.24303 96 3S 1.23613 2.93789 -1.38325 -0.02469 -0.00106 97 3PX -0.76151 -0.62308 -0.48211 0.00589 0.00091 98 3PY -0.18464 -0.91273 0.32061 0.00551 0.00689 99 3PZ -0.04681 0.00513 -0.00205 -0.13988 0.99809 100 4XX 0.10039 0.36724 -0.00579 -0.00178 -0.00047 101 4YY -0.08917 -0.02384 -0.07922 -0.00092 0.00607 102 4ZZ 0.02367 -0.27646 0.06514 0.00216 -0.00547 103 4XY 0.28720 -0.07376 0.33157 -0.00043 0.00088 104 4XZ 0.00445 -0.00021 -0.00257 -0.01930 0.15252 105 4YZ 0.00568 -0.00283 0.00130 -0.09808 0.50926 106 14 H 1S -0.05545 0.01674 0.07428 0.06336 -0.48261 107 2S 0.00748 -0.15670 0.09092 0.01570 -0.03276 108 3PX 0.04230 -0.02840 0.03073 0.02744 -0.08609 109 3PY -0.02226 0.05915 -0.02542 -0.03519 -0.04258 110 3PZ 0.00798 0.05930 -0.01484 0.09333 -0.27476 111 15 H 1S -0.06959 0.01526 0.07449 -0.06218 0.48229 112 2S -0.02168 -0.15590 0.09123 -0.01387 0.03294 113 3PX 0.05436 -0.02868 0.03142 -0.02718 0.08636 114 3PY -0.02596 0.05846 -0.02638 0.03622 0.03882 115 3PZ -0.01617 -0.05886 0.01396 0.09352 -0.27513 116 16 N 1S -0.09928 0.11372 -0.13601 -0.00027 -0.00001 117 2S -0.14749 0.42697 -0.40560 -0.00275 0.00021 118 2PX 0.12676 0.04259 -0.01700 -0.00068 0.00006 119 2PY 0.07543 0.10285 -0.06291 -0.00109 0.00018 120 2PZ -0.00650 -0.00071 0.00004 -0.05616 0.05048 121 3S 1.81713 -2.87197 3.19027 0.01146 -0.00036 122 3PX -0.05825 0.02421 -0.11535 -0.00099 0.00041 123 3PY -0.30408 -0.52877 0.18857 0.00469 0.00126 124 3PZ 0.01587 0.00349 0.00091 0.12230 -0.11634 125 4XX -0.10308 0.15902 -0.19466 -0.00064 0.00018 126 4YY -0.09080 0.12825 -0.13151 0.00011 -0.00015 127 4ZZ -0.15282 0.09724 -0.14115 -0.00023 -0.00010 128 4XY 0.04718 0.01754 0.01023 0.00018 -0.00004 129 4XZ -0.00738 -0.00039 -0.00032 0.05506 0.01777 130 4YZ 0.00299 -0.00002 0.00045 0.03843 0.00145 131 17 C 1S 0.00005 0.00379 -0.00415 -0.00007 0.00000 132 2S 0.19016 0.06146 -0.27530 -0.00175 0.00015 133 2PX -0.07884 -0.07702 -0.17085 0.00032 0.00029 134 2PY -0.01157 -0.06964 0.02326 -0.00026 0.00081 135 2PZ 0.00726 -0.00009 -0.00028 -0.05344 0.11700 136 3S -0.85129 -0.81613 0.20952 0.00802 0.00088 137 3PX -1.03501 -1.55684 0.62984 0.01515 0.00039 138 3PY -0.45843 -0.74806 0.02603 0.00786 -0.00167 139 3PZ 0.02273 0.00661 0.00006 0.17435 -0.30737 140 4XX 0.00263 -0.01646 0.08362 0.00016 -0.00007 141 4YY -0.12782 -0.00776 -0.04928 -0.00130 -0.00386 142 4ZZ 0.00429 -0.06935 -0.01431 0.00197 0.00401 143 4XY 0.11015 0.08032 -0.03864 0.00011 -0.00017 144 4XZ 0.00970 0.00046 0.00075 0.12925 0.01265 145 4YZ -0.01318 -0.00151 -0.00053 -0.14317 -0.35333 146 18 N 1S -0.00014 0.00298 -0.00108 -0.00003 0.00001 147 2S -0.07779 0.05219 -0.11101 -0.00070 0.00024 148 2PX -0.11481 -0.08501 -0.02101 0.00073 0.00015 149 2PY -0.04819 -0.04621 -0.03226 0.00045 -0.00019 150 2PZ 0.00262 0.00042 0.00022 0.01723 -0.04545 151 3S -0.48027 -1.10425 0.44606 0.01061 -0.00014 152 3PX 0.02721 -0.18604 0.08621 0.00163 -0.00015 153 3PY -0.04085 -0.07176 0.11363 0.00073 0.00037 154 3PZ -0.01038 0.00019 -0.00082 -0.05630 0.07967 155 4XX 0.12037 -0.03831 0.07776 -0.00037 -0.00017 156 4YY -0.03763 0.06263 -0.07541 0.00140 0.00128 157 4ZZ -0.11957 -0.05484 0.00058 -0.00075 -0.00103 158 4XY -0.02840 0.13753 -0.06121 -0.00077 -0.00180 159 4XZ -0.01955 -0.00088 0.00021 -0.02972 -0.26998 160 4YZ 0.00237 0.00005 0.00124 0.11485 0.11583 116 117 118 119 120 V V V V V Eigenvalues -- 1.97166 2.07532 2.10275 2.11233 2.16827 1 1 C 1S -0.01358 -0.00001 -0.00307 0.00003 0.04114 2 2S 0.06222 0.00060 0.03182 0.00015 -0.17955 3 2PX -0.09149 -0.00033 0.03448 0.00003 0.22598 4 2PY 0.02520 0.00015 -0.07501 -0.00022 0.14790 5 2PZ -0.00029 0.01154 -0.00006 -0.08858 -0.00039 6 3S 0.29162 -0.00019 -0.00231 -0.00168 -0.99564 7 3PX -0.20869 0.00008 0.10837 0.00108 0.90064 8 3PY -0.07026 -0.00089 -0.29483 -0.00063 0.05524 9 3PZ -0.00023 0.03422 -0.00023 -0.41343 -0.00076 10 4XX 0.00905 0.00015 -0.25528 0.00001 -0.33171 11 4YY -0.02420 -0.00014 0.26737 0.00026 0.22614 12 4ZZ -0.04275 -0.00017 -0.02985 -0.00033 0.15793 13 4XY -0.03406 -0.00014 0.15469 0.00077 -0.05771 14 4XZ 0.00031 -0.02505 0.00043 0.33593 0.00043 15 4YZ -0.00037 -0.04430 -0.00056 0.14925 0.00022 16 2 H 1S -0.02889 -0.04354 -0.01017 0.00515 0.00591 17 2S 0.04938 0.06181 0.10733 -0.19255 0.11054 18 3PX -0.09782 -0.01437 -0.19014 0.21258 -0.37896 19 3PY 0.05435 0.01152 0.04742 0.18739 -0.06375 20 3PZ -0.01144 0.02371 0.06404 0.04564 0.02344 21 3 H 1S -0.02838 0.04399 -0.01046 -0.00458 0.00558 22 2S 0.04917 -0.06125 0.10932 0.19148 0.11291 23 3PX -0.09802 0.01448 -0.19229 -0.21086 -0.38049 24 3PY 0.05426 -0.01113 0.04482 -0.18727 -0.06541 25 3PZ 0.01092 0.02405 -0.06489 0.04718 -0.02350 26 4 H 1S -0.00830 -0.00035 0.01241 0.00005 0.04099 27 2S -0.00507 -0.00002 -0.14808 0.00071 -0.28161 28 3PX 0.12884 0.00004 0.27643 -0.00170 0.01826 29 3PY 0.24196 0.00027 0.19038 -0.00003 0.05412 30 3PZ -0.00083 0.00140 0.00048 0.17495 0.00034 31 5 C 1S 0.00709 0.00768 -0.01425 0.03413 -0.01361 32 2S -0.04572 0.18594 0.11033 -0.18302 0.07332 33 2PX 0.00237 -0.04144 0.05453 -0.03707 -0.06812 34 2PY -0.06617 0.05481 0.02358 -0.17391 0.01775 35 2PZ 0.01405 -0.03425 -0.12672 0.16382 -0.08803 36 3S -0.17949 -0.17994 0.32845 -0.82539 0.25865 37 3PX 0.06071 0.20848 0.24508 0.02365 -0.32484 38 3PY 0.18766 -0.06896 -0.00779 -0.57739 -0.03022 39 3PZ 0.20269 -0.02338 -0.39436 0.51330 -0.24848 40 4XX -0.08647 0.01939 -0.04291 0.15351 -0.08335 41 4YY 0.13388 -0.04863 -0.19298 -0.12866 -0.08729 42 4ZZ -0.00986 -0.01076 0.22606 0.00717 0.12853 43 4XY -0.00927 -0.03635 0.08910 -0.03689 -0.18764 44 4XZ -0.00449 -0.02425 -0.20448 -0.00890 0.23550 45 4YZ 0.03892 0.05739 -0.03994 0.28903 -0.01787 46 6 H 1S -0.08027 -0.00243 0.00677 -0.01916 -0.01328 47 2S -0.06399 0.07674 0.12673 0.08242 0.13267 48 3PX -0.02569 0.05132 -0.11410 -0.02540 0.10193 49 3PY -0.15470 0.00888 0.05554 0.20944 0.02098 50 3PZ 0.03523 -0.02340 -0.05979 -0.27973 -0.05874 51 7 H 1S 0.06865 0.04908 0.02438 0.03805 0.05728 52 2S 0.06820 0.11723 0.04541 -0.09810 -0.31707 53 3PX 0.00591 -0.02338 -0.05405 -0.04869 0.00539 54 3PY -0.09084 0.02107 0.07871 0.13205 -0.23694 55 3PZ -0.11661 0.02338 0.07844 -0.10284 0.31257 56 8 H 1S 0.01598 -0.01992 0.00221 -0.01329 -0.03434 57 2S 0.06101 -0.06618 -0.13477 -0.09881 0.14988 58 3PX 0.00333 -0.06428 -0.01661 0.03184 0.10576 59 3PY -0.03175 -0.04239 -0.18108 0.10967 0.19931 60 3PZ -0.16908 0.05604 0.31377 -0.03558 -0.03619 61 9 C 1S 0.00703 -0.00769 -0.01453 -0.03402 -0.01365 62 2S -0.04571 -0.18587 0.11231 0.18210 0.07210 63 2PX 0.00236 0.04189 0.05444 0.03616 -0.06778 64 2PY -0.06631 -0.05519 0.02673 0.17534 0.01881 65 2PZ -0.01299 -0.03336 0.12792 0.16055 0.08746 66 3S -0.17800 0.18019 0.33509 0.82193 0.26152 67 3PX 0.06114 -0.20853 0.24447 -0.02592 -0.32980 68 3PY 0.18692 0.06864 0.00051 0.58320 -0.02695 69 3PZ -0.20444 -0.02467 0.40010 0.50317 0.24886 70 4XX -0.08739 -0.01905 -0.04487 -0.15326 -0.08270 71 4YY 0.13341 0.04916 -0.19164 0.13595 -0.08664 72 4ZZ -0.00850 0.00984 0.22628 -0.01491 0.12760 73 4XY -0.00857 0.03660 0.09124 0.03553 -0.19162 74 4XZ 0.00455 -0.02435 0.20248 -0.01090 -0.23558 75 4YZ -0.04059 0.05698 0.04792 0.28657 0.02073 76 10 H 1S 0.06880 -0.04941 0.02405 -0.03809 0.05737 77 2S 0.06803 -0.11699 0.04659 0.09803 -0.32009 78 3PX 0.00551 0.02331 -0.05352 0.04932 0.00655 79 3PY -0.08981 -0.02013 0.07680 -0.13376 -0.24168 80 3PZ 0.11809 0.02356 -0.08095 -0.10000 -0.31141 81 11 H 1S -0.08083 0.00242 0.00709 0.01893 -0.01361 82 2S -0.06403 -0.07690 0.12675 -0.08296 0.13294 83 3PX -0.02639 -0.05101 -0.11368 0.02650 0.10304 84 3PY -0.15550 -0.00910 0.05529 -0.21287 0.02199 85 3PZ -0.03362 -0.02331 0.05710 -0.27741 0.05900 86 12 H 1S 0.01659 0.02028 0.00222 0.01325 -0.03467 87 2S 0.06093 0.06585 -0.13443 0.09998 0.15175 88 3PX 0.00298 0.06406 -0.01637 -0.03161 0.10664 89 3PY -0.03020 0.04224 -0.18534 -0.10815 0.20092 90 3PZ 0.16892 0.05555 -0.31237 -0.03192 0.03585 91 13 C 1S -0.02028 0.00001 0.03108 -0.00002 0.00301 92 2S -0.15901 -0.00062 -0.35106 0.00307 0.25208 93 2PX 0.15621 -0.00025 -0.18546 0.00044 -0.02190 94 2PY 0.06786 -0.00071 0.15530 -0.00111 -0.13439 95 2PZ -0.00067 -0.14622 -0.00083 -0.03869 0.00046 96 3S 0.42255 -0.00019 -0.57570 -0.00600 -0.62627 97 3PX -0.42887 0.00009 -0.83405 0.00517 0.12601 98 3PY -0.15935 0.00904 0.44776 -0.00256 0.38234 99 3PZ 0.00191 1.39216 -0.00751 -0.55965 -0.00021 100 4XX 0.69569 -0.00018 -0.05237 -0.00042 -0.01085 101 4YY -0.25475 -0.00203 0.01149 0.00085 -0.06822 102 4ZZ -0.37112 0.00234 0.13965 -0.00119 -0.00386 103 4XY 0.26879 -0.00071 0.39190 -0.00387 -0.12732 104 4XZ -0.00202 -0.17071 -0.00371 -0.30102 0.00163 105 4YZ -0.00065 -0.18973 0.00121 0.10132 -0.00006 106 14 H 1S 0.15840 -0.13139 -0.02050 0.08911 0.04463 107 2S -0.16052 -0.53826 -0.03584 0.14743 -0.04249 108 3PX 0.12325 0.27432 0.19437 0.17259 0.03337 109 3PY 0.08529 0.44067 -0.13584 -0.17872 0.01859 110 3PZ 0.10407 -0.34546 -0.00197 0.06703 -0.04075 111 15 H 1S 0.15885 0.13116 -0.02217 -0.08841 0.04488 112 2S -0.16007 0.53839 -0.03840 -0.14713 -0.04067 113 3PX 0.12295 -0.27392 0.19330 -0.17334 0.03472 114 3PY 0.08429 -0.44524 -0.13383 0.18062 0.01745 115 3PZ -0.10543 -0.33956 0.00487 0.06522 0.03947 116 16 N 1S 0.00593 0.00000 -0.00220 -0.00016 -0.02457 117 2S 0.06031 0.00009 -0.03226 -0.00049 -0.14673 118 2PX 0.02910 -0.00007 -0.01345 0.00006 -0.01825 119 2PY 0.07933 0.00074 0.03022 -0.00019 -0.03441 120 2PZ -0.00026 0.11910 -0.00034 -0.00421 0.00028 121 3S -0.17324 -0.00042 0.11864 0.00423 0.89677 122 3PX -0.17231 -0.00071 -0.79795 0.00086 0.92206 123 3PY -0.51989 -0.00247 1.22822 0.00595 0.92819 124 3PZ 0.00353 -0.45323 0.00002 1.70801 -0.00355 125 4XX 0.05037 -0.00014 0.24698 -0.00150 0.24377 126 4YY -0.13640 -0.00061 0.06736 -0.00460 -0.11183 127 4ZZ 0.10902 0.00079 -0.30652 0.00539 -0.22549 128 4XY -0.00748 0.00049 -0.28753 0.00129 0.29965 129 4XZ -0.00011 0.17223 0.00193 -0.06007 -0.00096 130 4YZ 0.00133 -0.05681 -0.00462 -0.44713 -0.00033 131 17 C 1S -0.01427 -0.00001 -0.00213 0.00006 0.01001 132 2S -0.25524 -0.00010 -0.02784 -0.00054 -0.22085 133 2PX -0.32166 -0.00031 -0.12586 0.00053 0.03753 134 2PY -0.27919 -0.00152 0.01613 -0.00101 0.01648 135 2PZ 0.00189 -0.22533 -0.00050 -0.12330 0.00014 136 3S -1.42511 -0.00111 -0.62330 0.00610 1.05568 137 3PX 0.84667 0.00078 0.21766 0.00397 0.16867 138 3PY 0.35407 -0.00275 -0.05257 0.00374 -0.30990 139 3PZ -0.00255 -0.51384 0.00237 0.25492 0.00112 140 4XX 0.02391 0.00015 0.09942 -0.00045 -0.01372 141 4YY -0.06832 0.00111 -0.15015 0.00080 0.13364 142 4ZZ -0.08484 -0.00129 0.00322 0.00056 0.03112 143 4XY 0.18679 0.00059 -0.02927 0.00114 -0.05816 144 4XZ -0.00120 0.09340 0.00105 0.20372 -0.00011 145 4YZ -0.00034 0.10938 0.00110 -0.00982 -0.00075 146 18 N 1S -0.01470 -0.00001 -0.00290 0.00004 0.00531 147 2S -0.62545 -0.00041 -0.18490 0.00083 0.22704 148 2PX -0.20537 -0.00008 -0.03819 0.00049 0.07667 149 2PY -0.11977 -0.00021 -0.05471 0.00071 0.02701 150 2PZ 0.00084 -0.02323 0.00062 0.04479 -0.00031 151 3S 1.88030 0.00161 0.54179 0.00008 -0.63560 152 3PX 0.65912 0.00064 0.20739 -0.00091 -0.36488 153 3PY 0.45921 0.00239 0.12529 -0.00067 -0.00138 154 3PZ -0.00317 0.33721 -0.00155 -0.04910 0.00032 155 4XX -0.12669 0.00038 0.13252 -0.00089 -0.15064 156 4YY 0.16380 0.00240 -0.10168 0.00217 0.12117 157 4ZZ -0.09126 -0.00275 -0.02645 -0.00098 0.03505 158 4XY 0.18108 0.00311 -0.08140 0.00099 0.08945 159 4XZ -0.00129 0.49651 0.00071 0.14304 -0.00077 160 4YZ -0.00187 0.22981 0.00087 0.11826 -0.00090 121 122 123 124 125 V V V V V Eigenvalues -- 2.20422 2.21353 2.31456 2.38779 2.40798 1 1 C 1S 0.00010 0.00014 -0.02969 -0.00605 0.00008 2 2S 0.00013 -0.00083 0.01718 -0.03719 -0.00011 3 2PX 0.00017 0.00098 -0.15942 0.05065 0.00026 4 2PY 0.00050 0.00011 -0.08346 -0.09164 -0.00014 5 2PZ 0.00418 -0.05312 -0.00001 0.00041 -0.10863 6 3S -0.00326 -0.00333 0.79573 0.17574 -0.00154 7 3PX 0.00221 0.00265 -0.15141 0.00871 0.00052 8 3PY 0.00038 0.00327 -0.88704 -0.18484 -0.00032 9 3PZ -0.07916 0.60133 0.00469 -0.00037 -0.40408 10 4XX -0.00025 -0.00044 -0.16681 -0.12416 0.00051 11 4YY 0.00023 -0.00103 0.24116 -0.09336 0.00248 12 4ZZ -0.00007 0.00150 -0.06041 0.20333 -0.00285 13 4XY -0.00050 -0.00130 0.29490 0.14638 -0.00157 14 4XZ 0.03911 -0.28953 -0.00186 -0.00149 0.00369 15 4YZ 0.02671 -0.21509 -0.00082 0.00291 0.30188 16 2 H 1S -0.00097 -0.04259 -0.02152 -0.04972 0.03916 17 2S -0.04138 0.37661 0.18944 0.12445 -0.31006 18 3PX 0.03556 -0.28447 -0.00930 -0.18934 0.03475 19 3PY 0.04074 -0.21962 0.11221 0.18062 0.26336 20 3PZ 0.02019 -0.10957 0.07976 0.18018 0.04422 21 3 H 1S 0.00153 0.04292 -0.02232 -0.04968 -0.03888 22 2S 0.04129 -0.37628 0.19012 0.12613 0.30892 23 3PX -0.03604 0.28212 -0.00888 -0.18901 -0.03330 24 3PY -0.04093 0.21800 0.11087 0.17694 -0.26386 25 3PZ 0.02072 -0.11126 -0.08083 -0.18201 0.04780 26 4 H 1S 0.00002 0.00011 -0.02858 0.04882 -0.00002 27 2S -0.00008 -0.00120 -0.45730 -0.22747 0.00138 28 3PX -0.00074 0.00027 0.42826 0.15507 -0.00167 29 3PY 0.00003 -0.00095 0.28274 0.01350 0.00202 30 3PZ 0.02352 -0.19119 -0.00031 0.00156 0.42220 31 5 C 1S 0.00189 0.00498 0.01303 0.00436 -0.01733 32 2S 0.04434 -0.00291 0.06419 -0.00118 -0.12967 33 2PX 0.00048 0.02714 0.07197 0.01171 -0.10641 34 2PY -0.01745 -0.00134 0.00724 0.10313 0.02437 35 2PZ -0.02948 0.02729 0.05225 0.08941 -0.01603 36 3S -0.05765 -0.13762 -0.30667 -0.12701 0.48771 37 3PX -0.14033 -0.46999 -0.27628 0.04208 -0.31633 38 3PY 0.44739 -0.27731 -0.06218 0.17983 0.07354 39 3PZ 0.31330 -0.09219 0.16062 0.19622 -0.18365 40 4XX 0.01913 -0.03397 0.02066 0.18125 -0.13001 41 4YY 0.26520 -0.11137 0.02755 0.02018 0.07096 42 4ZZ -0.29634 0.14757 -0.05216 -0.19643 0.11304 43 4XY -0.08131 -0.19538 -0.10288 0.01811 -0.22060 44 4XZ 0.08320 0.21111 0.04856 0.00023 0.00821 45 4YZ -0.12220 0.07721 -0.00978 -0.11228 -0.08636 46 6 H 1S 0.04384 -0.02228 0.04000 0.05508 -0.02720 47 2S -0.36651 0.23006 -0.05504 -0.26104 0.00573 48 3PX 0.06128 0.14834 0.13322 -0.03990 0.31723 49 3PY -0.29247 0.15069 0.02832 -0.01956 0.02076 50 3PZ 0.27422 -0.17107 -0.00210 0.18443 -0.00813 51 7 H 1S 0.01570 0.06427 -0.00134 -0.02788 0.01336 52 2S 0.05916 -0.41659 -0.08374 0.16347 -0.32985 53 3PX 0.07786 0.03458 0.08117 0.15150 -0.05304 54 3PY -0.12708 -0.16584 -0.05974 -0.10572 -0.19377 55 3PZ -0.13296 0.30865 -0.01951 -0.18180 0.03930 56 8 H 1S -0.04366 -0.01720 -0.00225 -0.01104 -0.05608 57 2S 0.32827 0.16555 0.18113 0.11535 0.18531 58 3PX -0.01373 0.12138 0.06047 -0.20890 0.10291 59 3PY 0.07853 0.19588 0.09182 -0.12993 0.24053 60 3PZ -0.32720 -0.07964 -0.16894 -0.17027 0.00628 61 9 C 1S -0.00197 -0.00510 0.01294 0.00460 0.01732 62 2S -0.04446 0.00351 0.06388 0.00016 0.12986 63 2PX -0.00085 -0.02780 0.07234 0.01266 0.10626 64 2PY 0.01706 0.00172 0.00682 0.10159 -0.02530 65 2PZ -0.02926 0.02808 -0.05204 -0.09089 -0.01490 66 3S 0.05997 0.14066 -0.30379 -0.13489 -0.48784 67 3PX 0.13820 0.46936 -0.27397 0.04470 0.31737 68 3PY -0.44381 0.27563 -0.06318 0.17495 -0.07780 69 3PZ 0.32007 -0.09114 -0.15900 -0.20071 -0.18062 70 4XX -0.01984 0.03269 0.02078 0.18240 0.12926 71 4YY -0.26794 0.11163 0.02766 0.02130 -0.07343 72 4ZZ 0.29966 -0.14674 -0.05253 -0.19913 -0.10994 73 4XY 0.08169 0.19666 -0.10233 0.01912 0.22098 74 4XZ 0.08038 0.20823 -0.04649 0.00105 0.00589 75 4YZ -0.11459 0.07403 0.00837 0.10816 -0.08744 76 10 H 1S -0.01557 -0.06381 -0.00187 -0.02757 -0.01318 77 2S -0.06040 0.41459 -0.08242 0.16536 0.32928 78 3PX -0.07776 -0.03573 0.08121 0.15135 0.05185 79 3PY 0.12508 0.16804 -0.05892 -0.10227 0.19523 80 3PZ -0.13555 0.30458 0.02036 0.18373 0.03557 81 11 H 1S -0.04416 0.02190 0.03975 0.05553 0.02703 82 2S 0.36716 -0.22821 -0.05476 -0.26021 -0.00364 83 3PX -0.06130 -0.14803 0.13246 -0.04153 -0.31766 84 3PY 0.29579 -0.15253 0.02823 -0.02150 -0.02038 85 3PZ 0.27094 -0.16918 0.00192 -0.18368 -0.00719 86 12 H 1S 0.04353 0.01693 -0.00214 -0.01037 0.05621 87 2S -0.32804 -0.16530 0.17948 0.11393 -0.18680 88 3PX 0.01473 -0.12090 0.05999 -0.20999 -0.10187 89 3PY -0.08152 -0.19586 0.09258 -0.12927 -0.23974 90 3PZ -0.32645 -0.07824 0.16690 0.17097 0.00724 91 13 C 1S -0.00004 0.00005 0.02045 -0.02972 0.00000 92 2S 0.00007 0.00113 -0.03856 -0.12267 -0.00020 93 2PX 0.00002 -0.00041 -0.11156 -0.04932 0.00042 94 2PY -0.00016 -0.00008 0.04164 -0.07703 0.00135 95 2PZ 0.01864 0.04318 -0.00036 0.00114 0.18251 96 3S 0.00143 -0.00420 -0.72548 1.58402 -0.00082 97 3PX -0.00004 -0.00102 1.07395 -0.74382 0.00105 98 3PY -0.00232 -0.00097 0.12250 -0.49825 -0.00069 99 3PZ -0.30180 -0.42531 -0.00101 0.00380 -0.14217 100 4XX -0.00026 -0.00043 0.02669 -0.12340 0.00042 101 4YY 0.00231 0.00111 -0.13182 0.04549 -0.00124 102 4ZZ -0.00207 -0.00103 0.14672 0.06566 0.00098 103 4XY -0.00237 -0.00134 0.18821 -0.17879 0.00092 104 4XZ -0.30170 -0.17343 -0.00140 0.00169 0.10646 105 4YZ 0.19369 0.10669 0.00224 -0.00020 -0.12154 106 14 H 1S -0.04139 0.01852 -0.00533 -0.06127 0.05578 107 2S 0.21730 0.19712 -0.01532 0.05769 -0.05626 108 3PX 0.28343 0.15190 -0.43476 0.30365 -0.06238 109 3PY -0.17814 -0.12552 0.10844 0.07614 0.12593 110 3PZ 0.04731 0.06262 -0.05510 -0.10339 0.07860 111 15 H 1S 0.04112 -0.01821 -0.00510 -0.06150 -0.05572 112 2S -0.21708 -0.19657 -0.01561 0.05866 0.05580 113 3PX -0.28297 -0.15098 -0.43507 0.30390 0.06108 114 3PY 0.17887 0.12615 0.10935 0.07658 -0.12528 115 3PZ 0.04524 0.06144 0.05376 0.10283 0.07942 116 16 N 1S -0.00005 -0.00010 0.01925 -0.00397 -0.00005 117 2S 0.00019 -0.00087 0.07543 0.03980 -0.00009 118 2PX -0.00013 -0.00013 0.00299 0.01216 0.00020 119 2PY 0.00004 -0.00044 -0.01381 0.01465 -0.00034 120 2PZ 0.02326 -0.00897 -0.00009 -0.00005 -0.05333 121 3S 0.00064 0.00412 -0.64325 -0.09517 0.00100 122 3PX 0.00338 0.00204 -0.60649 0.06890 0.00120 123 3PY 0.00158 0.00717 -0.43888 -0.28157 -0.00055 124 3PZ -0.06465 0.22812 0.00344 -0.00188 -0.17927 125 4XX 0.00030 0.00105 -0.27002 -0.31683 0.00028 126 4YY -0.00065 -0.00066 0.24826 0.47615 -0.00069 127 4ZZ 0.00000 -0.00068 0.14142 -0.21476 0.00030 128 4XY 0.00074 0.00100 -0.29501 0.17590 0.00289 129 4XZ 0.02838 -0.02351 0.00157 0.00098 0.52944 130 4YZ -0.00698 -0.04617 -0.00117 -0.00349 0.16917 131 17 C 1S 0.00002 0.00007 -0.01425 0.04753 -0.00011 132 2S 0.00003 -0.00043 -0.05614 0.24539 -0.00047 133 2PX 0.00017 0.00002 -0.01626 -0.01617 0.00008 134 2PY -0.00057 -0.00034 0.11929 -0.04486 0.00046 135 2PZ -0.08647 -0.06764 -0.00084 0.00041 0.06236 136 3S 0.00062 0.00347 0.63976 -0.53229 -0.00026 137 3PX -0.00099 0.00009 0.50309 -1.36240 0.00213 138 3PY -0.00109 -0.00074 0.64885 -0.66209 0.00156 139 3PZ -0.03567 0.12498 -0.00451 0.00455 0.08825 140 4XX -0.00009 -0.00001 0.17933 -0.10966 -0.00006 141 4YY 0.00096 0.00068 -0.20376 0.15146 -0.00051 142 4ZZ -0.00071 -0.00001 -0.04954 0.14138 0.00009 143 4XY 0.00111 0.00046 -0.14080 -0.07048 -0.00087 144 4XZ 0.17631 0.11924 0.00099 0.00004 -0.20213 145 4YZ 0.05056 0.01874 0.00120 0.00002 -0.03628 146 18 N 1S 0.00001 0.00005 -0.00278 0.01065 -0.00002 147 2S 0.00048 0.00079 -0.07040 0.32924 -0.00096 148 2PX 0.00012 0.00026 0.01130 0.04766 -0.00023 149 2PY 0.00026 0.00027 -0.01198 0.03685 -0.00028 150 2PZ 0.02910 0.01746 0.00007 -0.00035 -0.03717 151 3S -0.00169 -0.00293 0.46369 -1.39063 0.00309 152 3PX -0.00067 -0.00150 0.23850 -0.45769 0.00115 153 3PY 0.00042 -0.00026 -0.17083 -0.21416 0.00008 154 3PZ 0.07692 0.00363 0.00121 0.00147 -0.07725 155 4XX -0.00027 -0.00047 0.32570 -0.17076 0.00016 156 4YY 0.00178 0.00113 -0.30362 0.07283 -0.00130 157 4ZZ -0.00153 -0.00041 -0.01162 0.06998 0.00126 158 4XY 0.00167 0.00068 -0.20046 -0.05980 -0.00076 159 4XZ 0.20997 0.10415 0.00139 0.00019 -0.17092 160 4YZ 0.13558 0.05572 0.00234 -0.00026 -0.12519 126 127 128 129 130 V V V V V Eigenvalues -- 2.43291 2.43644 2.45525 2.46546 2.47906 1 1 C 1S -0.00884 0.00029 0.02390 0.00354 -0.08247 2 2S -0.12838 0.00273 0.44798 0.43883 -0.32934 3 2PX -0.03892 0.00103 0.03128 -0.09943 -0.11598 4 2PY 0.05222 -0.00050 0.00176 -0.01666 -0.07287 5 2PZ -0.00021 -0.03452 0.00008 -0.00080 0.00081 6 3S 0.32037 -0.00950 -0.93817 -0.28684 2.08633 7 3PX -0.02647 0.00409 0.86590 0.44710 -0.61498 8 3PY -0.51709 0.00803 0.23924 0.00719 -0.25292 9 3PZ 0.00683 0.51971 -0.00331 0.00172 0.00173 10 4XX -0.14158 0.00041 0.00793 0.08786 0.43610 11 4YY -0.04550 -0.00046 0.03312 -0.12593 -0.11951 12 4ZZ 0.20912 -0.00106 -0.21497 -0.09179 -0.22806 13 4XY 0.06118 -0.00086 0.18420 0.23327 0.45612 14 4XZ -0.00227 -0.09236 0.00049 0.00023 -0.00224 15 4YZ 0.00063 -0.13716 -0.00024 0.00001 0.00010 16 2 H 1S -0.03119 0.04727 0.12101 0.06399 -0.11072 17 2S 0.16702 0.21997 -0.01826 -0.01669 -0.20264 18 3PX -0.06479 -0.06797 -0.40511 -0.28858 -0.17527 19 3PY 0.20465 -0.12693 -0.18432 0.01054 0.05418 20 3PZ 0.14100 -0.06269 -0.11461 -0.04633 -0.14178 21 3 H 1S -0.03184 -0.04567 0.12136 0.06359 -0.11076 22 2S 0.16324 -0.22153 -0.01482 -0.01711 -0.20421 23 3PX -0.06296 0.06610 -0.40660 -0.28915 -0.17516 24 3PY 0.20515 0.12087 -0.18474 0.01165 0.05590 25 3PZ -0.14355 -0.06118 0.11553 0.04370 0.14163 26 4 H 1S -0.04868 0.00078 0.06830 0.05002 -0.08136 27 2S -0.23345 0.00119 -0.15898 -0.19604 -0.17211 28 3PX 0.16994 -0.00189 -0.23161 -0.12679 -0.03490 29 3PY 0.19735 -0.00361 -0.30474 -0.17779 -0.23800 30 3PZ -0.00191 -0.19212 0.00224 -0.00067 0.00154 31 5 C 1S 0.03241 0.03820 -0.02155 0.01924 0.02246 32 2S 0.27604 0.49233 -0.04378 -0.07482 0.11299 33 2PX -0.02025 -0.01903 0.00487 0.01066 0.05966 34 2PY -0.00937 -0.04417 -0.01077 -0.01206 -0.00297 35 2PZ 0.07037 0.03716 -0.01154 0.05260 0.07066 36 3S -0.98149 -1.23710 0.43373 -0.37802 -0.63068 37 3PX 0.15581 -0.09360 0.34722 0.32986 -0.33097 38 3PY -0.68483 -0.17557 0.05564 0.15508 -0.37111 39 3PZ 0.27022 0.92648 0.12591 -0.10799 0.20390 40 4XX -0.07952 -0.02306 -0.06738 0.12947 -0.10350 41 4YY -0.06786 0.00519 -0.05781 0.10130 0.05609 42 4ZZ 0.05327 -0.14982 0.11815 -0.18725 0.00046 43 4XY 0.14148 -0.03665 0.09029 0.08171 -0.13467 44 4XZ 0.08064 0.00767 -0.10590 -0.06709 -0.11225 45 4YZ 0.13595 -0.10404 -0.27290 0.29316 0.11807 46 6 H 1S 0.09064 0.07566 -0.00006 -0.03316 0.04853 47 2S 0.24152 -0.21282 -0.18898 0.07446 0.14721 48 3PX -0.18128 0.06796 -0.08204 -0.09344 0.27712 49 3PY 0.23040 0.18764 0.19521 -0.24153 0.09150 50 3PZ -0.22616 -0.14539 -0.08034 0.16574 -0.11775 51 7 H 1S 0.05022 0.10645 0.01278 0.00182 0.05250 52 2S 0.04512 0.06704 0.14495 0.33300 -0.21583 53 3PX -0.15178 -0.00404 -0.06617 0.07809 0.03477 54 3PY 0.33441 0.06079 0.10587 0.05157 0.05657 55 3PZ -0.00419 -0.40957 -0.30996 0.20690 -0.03998 56 8 H 1S 0.06311 0.11010 -0.03068 -0.02876 0.04205 57 2S -0.22131 0.15866 -0.19483 -0.01678 0.11005 58 3PX 0.05039 0.02083 0.02380 -0.11390 0.17098 59 3PY 0.09462 0.13097 -0.08841 -0.11662 0.23330 60 3PZ -0.00724 -0.42111 -0.22601 0.30908 0.03322 61 9 C 1S 0.03201 -0.03905 -0.02116 0.01856 0.02265 62 2S 0.26860 -0.49618 -0.03812 -0.07590 0.11090 63 2PX -0.02013 0.01899 0.00452 0.01119 0.05965 64 2PY -0.00995 0.04485 -0.01108 -0.01108 -0.00482 65 2PZ -0.07022 0.03850 0.01141 -0.05117 -0.07118 66 3S -0.96802 1.25908 0.42135 -0.36076 -0.63582 67 3PX 0.15637 0.09263 0.34729 0.33193 -0.33072 68 3PY -0.68597 0.19676 0.05174 0.15743 -0.37361 69 3PZ -0.24969 0.92718 -0.13592 0.11394 -0.19970 70 4XX -0.07778 0.02322 -0.06857 0.12536 -0.10192 71 4YY -0.07094 -0.00764 -0.05226 0.09667 0.05346 72 4ZZ 0.05704 0.15314 0.11193 -0.17790 0.00234 73 4XY 0.14058 0.03595 0.09081 0.08455 -0.13349 74 4XZ -0.08258 0.00859 0.10462 0.06730 0.11392 75 4YZ -0.13662 -0.09505 0.27706 -0.29354 -0.12189 76 10 H 1S 0.04890 -0.10702 0.01391 0.00128 0.05234 77 2S 0.04381 -0.06705 0.14570 0.33157 -0.21491 78 3PX -0.15093 0.00593 -0.06744 0.07651 0.03571 79 3PY 0.33243 -0.06940 0.11064 0.05128 0.05581 80 3PZ -0.00625 -0.40454 0.31349 -0.20788 0.03790 81 11 H 1S 0.08961 -0.07669 0.00055 -0.03398 0.04860 82 2S 0.24514 0.20652 -0.19129 0.07483 0.14850 83 3PX -0.18185 -0.06656 -0.08166 -0.09418 0.27715 84 3PY 0.22969 -0.18968 0.19872 -0.24153 0.09047 85 3PZ 0.22092 -0.14525 0.07967 -0.16364 0.11674 86 12 H 1S 0.06151 -0.11124 -0.02946 -0.02929 0.04176 87 2S -0.22236 -0.15775 -0.19390 -0.02079 0.11101 88 3PX 0.04977 -0.02076 0.02359 -0.11121 0.17035 89 3PY 0.09316 -0.13829 -0.08444 -0.12010 0.23208 90 3PZ -0.00014 -0.41564 0.23187 -0.30883 -0.03785 91 13 C 1S -0.08596 0.00061 0.00071 -0.01428 -0.00244 92 2S -0.66522 0.00444 -0.19598 -0.20783 -0.18634 93 2PX 0.11989 -0.00117 -0.05602 0.04510 0.02961 94 2PY -0.03479 0.00010 0.01719 0.00109 0.08836 95 2PZ 0.00032 -0.00217 0.00001 0.00006 -0.00053 96 3S 3.39829 -0.02815 -0.46001 0.22833 0.98977 97 3PX 0.05783 0.00414 0.94997 1.06015 -1.18100 98 3PY -1.03952 0.01264 0.15360 -0.28613 -0.35869 99 3PZ 0.01114 0.51316 -0.00465 0.00157 0.00496 100 4XX 0.13216 -0.00069 0.06757 0.09154 -0.06089 101 4YY 0.21845 -0.00312 -0.01588 -0.15134 -0.02222 102 4ZZ -0.17178 0.00235 0.00712 0.16725 0.13820 103 4XY -0.27590 0.00295 0.04608 0.00306 0.00099 104 4XZ 0.00294 0.15824 -0.00095 0.00048 0.00034 105 4YZ -0.00412 -0.18769 0.00109 0.00130 0.00095 106 14 H 1S -0.14472 -0.04381 -0.01879 -0.06226 -0.01772 107 2S -0.14023 -0.22620 -0.04182 -0.00594 0.07458 108 3PX -0.02405 -0.11740 -0.23229 -0.25918 0.32966 109 3PY 0.08760 0.16715 0.01187 0.25029 0.04769 110 3PZ 0.08653 -0.05392 0.00528 -0.09462 -0.06252 111 15 H 1S -0.14397 0.04603 -0.01955 -0.06282 -0.01737 112 2S -0.13642 0.22732 -0.04483 -0.00519 0.07662 113 3PX -0.02301 0.11544 -0.23375 -0.25811 0.32973 114 3PY 0.08409 -0.17052 0.01362 0.25019 0.04817 115 3PZ -0.08824 -0.05135 -0.00469 0.09084 0.06184 116 16 N 1S 0.00017 -0.00001 -0.00112 0.01354 -0.00591 117 2S 0.06957 -0.00051 -0.04409 0.06697 0.01323 118 2PX 0.05164 -0.00015 0.04086 0.02974 -0.05882 119 2PY -0.04306 0.00071 0.02094 -0.01266 -0.02673 120 2PZ 0.00087 0.06482 -0.00037 0.00022 0.00042 121 3S -0.22885 0.00355 0.33885 -0.57107 0.14442 122 3PX 0.44447 -0.00153 0.14634 0.01393 -0.78072 123 3PY -0.98088 0.01354 0.26304 -0.56418 -0.61310 124 3PZ 0.00640 0.47431 -0.00280 0.01064 -0.00238 125 4XX -0.40345 0.00498 0.14977 -0.17233 -0.51136 126 4YY -0.15374 -0.00400 -0.03434 0.02821 0.03796 127 4ZZ 0.49895 -0.00159 -0.24997 0.29684 0.33572 128 4XY 0.43875 -0.00085 0.12936 0.11476 -0.48442 129 4XZ -0.00379 0.04645 -0.00013 -0.00070 0.00169 130 4YZ 0.00244 -0.46436 0.00102 -0.00266 0.00259 131 17 C 1S 0.02811 -0.00034 -0.02577 -0.01442 0.01587 132 2S 0.05049 -0.00075 -0.06685 -0.15432 0.17667 133 2PX -0.04253 0.00036 0.03372 0.09033 -0.04735 134 2PY -0.04823 0.00091 -0.00430 -0.02078 -0.02170 135 2PZ 0.00063 0.07293 -0.00040 0.00061 0.00014 136 3S -0.44889 0.00723 0.43371 0.08109 -1.03307 137 3PX -1.40434 0.01454 0.77608 0.54850 -0.99842 138 3PY -0.59428 0.00629 0.56547 0.56021 -0.55381 139 3PZ 0.00392 -0.04983 -0.00333 -0.00296 0.00331 140 4XX -0.15106 0.00130 -0.00039 -0.12660 0.01273 141 4YY 0.20836 -0.00354 -0.04065 0.15283 0.00489 142 4ZZ 0.06649 0.00071 -0.08060 -0.05254 0.00807 143 4XY 0.04943 -0.00245 0.01920 0.13309 0.07824 144 4XZ -0.00125 -0.23901 0.00115 -0.00260 -0.00055 145 4YZ -0.00201 -0.13032 0.00049 -0.00237 -0.00015 146 18 N 1S 0.00443 -0.00002 -0.00209 -0.01275 0.00184 147 2S 0.23211 -0.00196 -0.14407 -0.11423 -0.02662 148 2PX -0.00677 0.00020 -0.00907 -0.01145 -0.06748 149 2PY 0.03892 -0.00066 0.00387 0.03906 -0.02098 150 2PZ -0.00048 -0.05142 0.00029 -0.00055 0.00011 151 3S -1.25730 0.01175 0.74866 0.79114 -0.52227 152 3PX -0.34689 0.00309 0.24736 0.28542 -0.07437 153 3PY -0.17245 0.00102 0.05521 0.11394 -0.03378 154 3PZ 0.00094 -0.05101 -0.00027 -0.00171 0.00046 155 4XX -0.16219 0.00161 0.07528 -0.02296 -0.04362 156 4YY 0.09741 -0.00236 -0.02948 0.04828 0.03123 157 4ZZ 0.01035 0.00140 -0.00353 -0.05682 -0.00455 158 4XY 0.05148 -0.00212 0.01557 0.17386 -0.00723 159 4XZ -0.00136 -0.21443 0.00101 -0.00289 0.00010 160 4YZ -0.00112 -0.11244 0.00076 -0.00176 -0.00023 131 132 133 134 135 V V V V V Eigenvalues -- 2.49419 2.53353 2.61614 2.65556 2.67036 1 1 C 1S -0.00031 0.00456 0.02098 -0.00008 0.00001 2 2S -0.00345 -0.27666 0.06046 -0.00013 0.00034 3 2PX 0.00016 0.07847 0.00803 -0.00022 0.00009 4 2PY -0.00053 -0.01932 0.01619 -0.00020 -0.00013 5 2PZ -0.11849 -0.00019 -0.00017 -0.02041 -0.04024 6 3S 0.00912 0.13665 -0.56836 0.00201 -0.00076 7 3PX -0.00453 -0.25417 0.46685 -0.00112 0.00003 8 3PY -0.00191 -0.00419 -0.25355 0.00201 -0.00012 9 3PZ 0.05887 0.00061 0.00225 0.67849 -0.23277 10 4XX 0.00011 -0.02743 0.01987 -0.00078 -0.00018 11 4YY -0.00099 0.08249 -0.17480 -0.00276 0.00076 12 4ZZ 0.00197 0.07081 0.16260 0.00332 -0.00053 13 4XY 0.00194 -0.15236 0.00558 0.00253 0.00018 14 4XZ 0.22648 0.00138 -0.00053 0.36950 0.04971 15 4YZ -0.10727 -0.00088 0.00204 -0.19326 0.03809 16 2 H 1S -0.01206 -0.02605 0.07982 0.04425 -0.01316 17 2S 0.02016 -0.00871 0.09765 0.32501 -0.14337 18 3PX 0.07708 0.18158 -0.05710 0.23635 0.01553 19 3PY -0.02704 0.00171 0.16144 -0.15512 0.06800 20 3PZ -0.11495 0.05155 0.16118 -0.05561 -0.01827 21 3 H 1S 0.01027 -0.02606 0.07970 -0.04439 0.01304 22 2S -0.02026 -0.00975 0.09760 -0.32442 0.14274 23 3PX -0.07528 0.18120 -0.05629 -0.23664 -0.01497 24 3PY 0.02730 0.00161 0.15981 0.15578 -0.06883 25 3PZ -0.11555 -0.05179 -0.16313 -0.05900 -0.01667 26 4 H 1S -0.00053 -0.06015 0.00736 -0.00016 0.00018 27 2S -0.00038 0.14339 -0.21306 -0.00092 0.00069 28 3PX 0.00128 0.07964 -0.07462 0.00067 -0.00009 29 3PY -0.00051 0.07475 -0.06178 -0.00296 0.00047 30 3PZ -0.20764 -0.00128 0.00028 -0.49966 0.06551 31 5 C 1S 0.04808 -0.00307 -0.00260 -0.00335 0.00973 32 2S -0.08398 0.19198 -0.02515 0.02734 -0.05880 33 2PX -0.03985 -0.01200 -0.02565 0.02125 -0.04787 34 2PY -0.12451 0.00814 0.00006 0.02905 -0.01391 35 2PZ 0.09838 -0.05773 0.00458 0.00523 0.02725 36 3S -1.09604 -0.05266 0.07826 0.06052 -0.14966 37 3PX -0.21099 0.02775 -0.06789 -0.36308 0.33553 38 3PY -0.01776 -0.20202 0.07426 -0.41248 -0.34100 39 3PZ 0.22078 -0.00728 -0.02499 -0.32469 -0.18367 40 4XX 0.35888 0.01802 -0.02120 -0.28234 -0.11018 41 4YY -0.08782 -0.21807 0.00268 0.32975 0.23341 42 4ZZ -0.24081 0.13266 0.00114 -0.05962 -0.09501 43 4XY -0.12919 -0.05171 -0.01421 -0.01046 0.12857 44 4XZ 0.03088 -0.10821 0.05052 -0.19388 0.45257 45 4YZ 0.36100 -0.06996 -0.00420 0.07378 0.04729 46 6 H 1S 0.03396 0.04735 -0.02170 0.03965 0.03458 47 2S 0.09687 0.05372 -0.00745 0.29107 0.22249 48 3PX 0.08834 0.08361 -0.00571 0.23789 -0.41155 49 3PY -0.27299 0.11839 -0.00219 -0.13424 -0.09784 50 3PZ 0.02861 -0.12805 0.00809 0.06566 0.03988 51 7 H 1S 0.01948 0.02045 -0.00666 -0.04390 0.01218 52 2S 0.05067 -0.05863 0.00775 -0.30524 0.08426 53 3PX 0.19379 -0.00649 -0.00595 -0.16415 -0.16181 54 3PY -0.24820 -0.07207 -0.01843 0.23483 0.26994 55 3PZ 0.12595 -0.12016 0.00017 -0.01694 0.35987 56 8 H 1S 0.01733 -0.00475 0.01567 -0.00065 -0.03777 57 2S 0.32772 -0.07860 0.05272 -0.01162 -0.22108 58 3PX -0.19443 0.00928 -0.02406 0.28396 0.07652 59 3PY -0.04076 -0.04917 0.03075 0.31336 0.13728 60 3PZ 0.13382 -0.01231 -0.02808 0.23826 -0.18493 61 9 C 1S -0.04795 -0.00339 -0.00264 0.00338 -0.00970 62 2S 0.08518 0.19206 -0.02549 -0.02673 0.05838 63 2PX 0.03983 -0.01201 -0.02575 -0.02116 0.04791 64 2PY 0.12581 0.00947 0.00019 -0.02923 0.01398 65 2PZ 0.09639 0.05824 -0.00468 0.00562 0.02716 66 3S 1.09201 -0.04522 0.08000 -0.06208 0.14954 67 3PX 0.20486 0.02927 -0.06742 0.36307 -0.33285 68 3PY 0.01511 -0.20191 0.07450 0.40797 0.33909 69 3PZ 0.21759 0.01120 0.02505 -0.32849 -0.18850 70 4XX -0.36097 0.01519 -0.02098 0.28313 0.10898 71 4YY 0.09532 -0.21565 0.00303 -0.32805 -0.23321 72 4ZZ 0.23467 0.13282 0.00047 0.05714 0.09614 73 4XY 0.12806 -0.05005 -0.01443 0.00753 -0.12369 74 4XZ 0.02686 0.10881 -0.05182 -0.19307 0.45227 75 4YZ 0.36445 0.07646 0.00417 0.07899 0.05122 76 10 H 1S -0.01921 0.02042 -0.00702 0.04375 -0.01206 77 2S -0.05506 -0.05918 0.00781 0.30488 -0.08287 78 3PX -0.19469 -0.00815 -0.00614 0.16371 0.16116 79 3PY 0.25079 -0.06904 -0.01808 -0.23513 -0.26588 80 3PZ 0.12404 0.12154 -0.00105 -0.01378 0.36227 81 11 H 1S -0.03325 0.04706 -0.02162 -0.03952 -0.03452 82 2S -0.09620 0.05326 -0.00744 -0.29040 -0.22259 83 3PX -0.08672 0.08280 -0.00681 -0.23749 0.40975 84 3PY 0.27615 0.12120 -0.00264 0.13481 0.09838 85 3PZ 0.02732 0.12703 -0.00850 0.06369 0.04011 86 12 H 1S -0.01647 -0.00502 0.01546 0.00077 0.03764 87 2S -0.32665 -0.08082 0.05245 0.01187 0.22001 88 3PX 0.19592 0.01050 -0.02419 -0.28431 -0.07663 89 3PY 0.04541 -0.04859 0.03127 -0.31033 -0.14019 90 3PZ 0.13646 0.01352 0.02826 0.24082 -0.18231 91 13 C 1S -0.00018 0.02909 0.06585 0.00001 0.00009 92 2S 0.00006 -0.28360 0.09167 -0.00067 0.00040 93 2PX 0.00006 0.03435 0.14975 -0.00009 0.00041 94 2PY 0.00052 -0.01067 -0.00231 -0.00012 0.00014 95 2PZ 0.06315 0.00042 -0.00031 -0.01550 0.01554 96 3S 0.01079 -0.37970 -3.71129 0.00113 -0.00684 97 3PX -0.00835 -0.37282 1.53636 0.00075 0.00153 98 3PY -0.00193 -0.56891 0.91198 0.00046 0.00405 99 3PZ -0.34951 0.00232 -0.00715 0.10815 0.49025 100 4XX -0.00013 -0.13561 -0.13046 0.00022 -0.00013 101 4YY 0.00045 -0.12975 0.23115 0.00009 -0.00143 102 4ZZ -0.00078 0.41015 0.02112 -0.00006 0.00162 103 4XY -0.00161 0.22118 -0.32200 0.00022 -0.00145 104 4XZ -0.01714 -0.00138 0.00230 -0.02293 -0.09051 105 4YZ -0.11694 0.00357 -0.00121 -0.00299 -0.10336 106 14 H 1S 0.07959 0.01372 0.10862 -0.01188 -0.03513 107 2S 0.03758 0.29899 0.04817 -0.03276 -0.25847 108 3PX -0.07539 -0.04535 0.03710 0.01000 0.06221 109 3PY 0.06929 0.29040 -0.17381 0.00065 0.11193 110 3PZ -0.00701 -0.35701 -0.01899 -0.00901 -0.02502 111 15 H 1S -0.07982 0.01313 0.10868 0.01188 0.03580 112 2S -0.03961 0.29886 0.04667 0.03242 0.25897 113 3PX 0.08024 -0.04453 0.03710 -0.01070 -0.06120 114 3PY -0.07365 0.29432 -0.17294 -0.00091 -0.11173 115 3PZ -0.00926 0.35343 0.02099 -0.00892 -0.02266 116 16 N 1S -0.00003 -0.00188 0.00347 0.00001 -0.00002 117 2S -0.00033 -0.01996 -0.10581 0.00040 -0.00015 118 2PX -0.00010 -0.03270 -0.00904 0.00013 0.00003 119 2PY 0.00003 -0.01690 -0.05209 0.00010 -0.00008 120 2PZ 0.01210 0.00012 0.00019 0.00995 -0.00900 121 3S 0.00215 0.01941 0.44787 -0.00153 0.00113 122 3PX -0.00298 -0.00306 0.17147 -0.00083 -0.00027 123 3PY 0.00376 0.40607 0.29536 -0.00144 0.00108 124 3PZ 1.10713 0.00074 -0.00053 -0.10973 0.18488 125 4XX -0.00209 0.16179 -0.02914 -0.00016 -0.00061 126 4YY -0.00617 -0.03148 0.06252 0.00035 -0.00175 127 4ZZ 0.00731 -0.08362 0.00929 -0.00027 0.00231 128 4XY 0.00030 -0.07324 0.04747 -0.00043 0.00117 129 4XZ 0.08795 0.00099 -0.00059 -0.00121 0.20218 130 4YZ -0.62956 -0.00231 -0.00017 0.04010 -0.14971 131 17 C 1S 0.00024 -0.02974 -0.15831 0.00004 -0.00024 132 2S 0.00208 -0.14331 -1.11817 0.00083 -0.00303 133 2PX -0.00082 0.17122 0.83810 -0.00059 0.00157 134 2PY 0.00095 -0.07272 0.44987 -0.00036 0.00130 135 2PZ 0.07600 0.00064 -0.00326 0.00943 0.04686 136 3S -0.00199 -0.73964 -0.80897 0.00031 -0.00258 137 3PX -0.01111 0.25993 4.23223 -0.00049 0.00805 138 3PY -0.00548 0.02076 2.13482 -0.00012 0.00379 139 3PZ 0.21244 0.00079 -0.01522 -0.07213 0.01034 140 4XX 0.00154 -0.44111 0.02071 -0.00013 0.00031 141 4YY -0.00309 0.47165 -0.28697 0.00005 -0.00270 142 4ZZ 0.00213 -0.16142 -0.20314 -0.00003 0.00224 143 4XY -0.00336 0.41309 0.03442 0.00020 -0.00285 144 4XZ -0.28161 -0.00355 0.00055 -0.02188 -0.33917 145 4YZ -0.10282 -0.00525 0.00105 -0.00405 -0.18761 146 18 N 1S 0.00010 -0.01224 -0.05216 0.00006 -0.00010 147 2S 0.00194 -0.22310 -1.07118 -0.00018 -0.00185 148 2PX 0.00004 -0.06640 0.22549 -0.00031 0.00070 149 2PY -0.00072 0.10038 0.08593 -0.00014 -0.00031 150 2PZ -0.04043 -0.00076 -0.00046 -0.01479 -0.06893 151 3S -0.01220 0.82634 5.89887 -0.00096 0.01138 152 3PX -0.00353 0.28906 2.19739 -0.00044 0.00420 153 3PY -0.00343 0.37760 1.14462 -0.00022 0.00167 154 3PZ -0.17496 -0.00324 -0.00761 0.04330 -0.09335 155 4XX 0.00058 -0.27824 0.92380 -0.00047 0.00204 156 4YY -0.00301 0.36685 -0.15914 0.00025 -0.00210 157 4ZZ 0.00217 -0.07702 -0.47507 0.00047 0.00072 158 4XY -0.00396 0.49965 0.74950 -0.00045 -0.00041 159 4XZ -0.27868 -0.00417 -0.00454 0.00800 -0.26292 160 4YZ -0.15912 -0.00400 -0.00217 -0.00514 -0.13487 136 137 138 139 140 V V V V V Eigenvalues -- 2.67449 2.71157 2.71240 2.73174 2.76834 1 1 C 1S 0.02368 -0.00101 0.02064 0.00080 -0.00017 2 2S -0.01799 0.00601 -0.12920 0.05366 0.00066 3 2PX 0.01385 -0.00336 0.06904 -0.03928 0.00006 4 2PY 0.05741 0.00126 -0.02502 0.05946 -0.00041 5 2PZ -0.00047 -0.01917 -0.00081 -0.00047 -0.05453 6 3S -0.43280 0.01317 -0.25361 -0.08362 0.00252 7 3PX 0.47620 -0.00395 0.07174 -0.04150 -0.00078 8 3PY -0.52549 0.00063 -0.01103 0.17304 -0.00006 9 3PZ 0.00197 0.19142 0.01001 0.00004 -0.08024 10 4XX 0.07946 0.01230 -0.25673 -0.15992 0.00107 11 4YY -0.44848 -0.02759 0.48015 0.34089 -0.00057 12 4ZZ 0.37809 0.01240 -0.15963 -0.19550 -0.00072 13 4XY -0.06683 0.00278 0.00316 0.05359 -0.00094 14 4XZ -0.00101 0.61179 0.03183 0.00227 -0.18161 15 4YZ 0.00524 -0.09004 -0.00838 -0.00351 0.01914 16 2 H 1S 0.06034 0.01702 0.01998 0.00311 -0.00426 17 2S 0.22076 0.05312 0.07838 -0.07283 -0.07423 18 3PX -0.08661 0.36940 0.01432 0.00888 -0.10480 19 3PY 0.33977 -0.03657 -0.24370 -0.18911 0.05858 20 3PZ 0.30926 -0.02678 -0.05755 -0.18754 -0.03806 21 3 H 1S 0.06038 -0.01916 0.01795 0.00302 0.00357 22 2S 0.22265 -0.05996 0.07291 -0.07354 0.07306 23 3PX -0.08442 -0.36867 -0.02448 0.00519 0.10525 24 3PY 0.33564 0.06355 -0.23810 -0.18665 -0.05803 25 3PZ -0.31302 -0.03649 0.05673 0.18923 -0.03626 26 4 H 1S -0.03261 -0.00040 0.00694 0.01950 -0.00019 27 2S -0.30596 0.00095 -0.02625 0.13374 -0.00003 28 3PX -0.17566 -0.01000 0.19350 0.06852 -0.00008 29 3PY -0.13387 -0.01345 0.20286 0.19404 -0.00006 30 3PZ 0.00151 -0.42150 -0.02262 -0.00265 0.13666 31 5 C 1S -0.00902 -0.02660 -0.00294 0.02428 0.02811 32 2S 0.02489 0.14572 0.03098 -0.19372 -0.21501 33 2PX -0.00317 -0.03408 -0.01436 -0.03329 -0.01939 34 2PY -0.02124 0.05491 0.04947 -0.00793 -0.04466 35 2PZ -0.03530 -0.04695 0.02772 0.07101 0.03407 36 3S 0.14969 0.37595 0.02271 -0.26234 -0.23178 37 3PX -0.36743 -0.09184 -0.11353 -0.14420 -0.10402 38 3PY 0.05241 0.20540 0.01170 0.14671 -0.03706 39 3PZ -0.05625 0.03019 -0.00253 0.14224 -0.01790 40 4XX -0.01811 0.04119 -0.21079 0.27617 -0.00259 41 4YY -0.01831 -0.23806 0.39441 -0.34098 0.20629 42 4ZZ 0.03005 0.13244 -0.19333 0.14768 -0.11767 43 4XY -0.08598 -0.05254 0.04214 -0.08891 0.01007 44 4XZ -0.31377 0.28144 -0.18089 -0.22658 0.09398 45 4YZ 0.00090 -0.14691 0.00030 0.10813 0.07823 46 6 H 1S -0.00927 -0.03463 0.00787 -0.00826 0.02291 47 2S 0.01509 -0.16771 -0.07251 -0.04945 0.10358 48 3PX 0.33071 -0.10362 0.14173 0.20291 -0.02286 49 3PY -0.03545 0.19043 -0.15223 0.11216 -0.16865 50 3PZ -0.01496 -0.00623 0.19710 -0.13595 -0.02448 51 7 H 1S -0.03696 -0.01199 -0.01435 0.01451 0.00306 52 2S -0.22521 -0.11109 -0.03126 0.02127 -0.00321 53 3PX -0.01427 -0.00315 -0.10429 0.20435 0.00859 54 3PY -0.11742 -0.21932 0.17759 -0.24162 0.10327 55 3PZ -0.18575 0.10924 -0.12532 -0.15483 0.07200 56 8 H 1S 0.00947 -0.00896 -0.00062 0.03264 0.02411 57 2S 0.15489 0.08121 0.09150 0.20867 0.11028 58 3PX 0.06095 -0.08550 0.12844 -0.26629 -0.00389 59 3PY 0.04004 -0.11281 0.21841 -0.10811 0.15938 60 3PZ 0.19763 -0.21457 0.09816 0.14485 -0.01384 61 9 C 1S -0.00914 0.02658 -0.00019 0.02452 -0.02807 62 2S 0.02532 -0.14669 0.01599 -0.19466 0.21462 63 2PX -0.00275 0.03578 -0.01039 -0.03273 0.01957 64 2PY -0.02052 -0.06023 0.04348 -0.00945 0.04471 65 2PZ 0.03574 -0.04239 -0.03310 -0.07118 0.03375 66 3S 0.15231 -0.37432 -0.01659 -0.26601 0.23182 67 3PX -0.36992 0.10334 -0.10296 -0.14231 0.10497 68 3PY 0.05451 -0.20648 -0.00905 0.14403 0.03649 69 3PZ 0.05489 0.03374 0.00494 -0.14463 -0.01815 70 4XX -0.01959 -0.02228 -0.21464 0.27562 0.00304 71 4YY -0.01883 0.19534 0.41566 -0.34178 -0.20595 72 4ZZ 0.03183 -0.10854 -0.20406 0.14962 0.11704 73 4XY -0.08324 0.05177 0.05017 -0.08619 -0.00965 74 4XZ 0.31674 0.25925 0.20984 0.22961 0.09208 75 4YZ -0.00024 -0.14959 -0.02387 -0.10301 0.08264 76 10 H 1S -0.03707 0.01336 -0.01282 0.01472 -0.00290 77 2S -0.22638 0.11300 -0.01909 0.02277 0.00332 78 3PX -0.01418 0.01230 -0.10292 0.20416 -0.00827 79 3PY -0.11618 0.20243 0.20066 -0.23864 -0.10293 80 3PZ 0.18857 0.09204 0.13430 0.15878 0.07198 81 11 H 1S -0.00941 0.03369 0.01120 -0.00797 -0.02287 82 2S 0.01428 0.17504 -0.05528 -0.04839 -0.10315 83 3PX 0.33301 0.08700 0.15265 0.20291 0.02169 84 3PY -0.03499 -0.17433 -0.17286 0.11212 0.16887 85 3PZ 0.01611 0.01563 -0.19448 0.13534 -0.02546 86 12 H 1S 0.00945 0.00875 0.00046 0.03273 -0.02425 87 2S 0.15584 -0.09169 0.08235 0.20772 -0.11089 88 3PX 0.06181 0.07438 0.13666 -0.26563 0.00355 89 3PY 0.03749 0.08802 0.22680 -0.10953 -0.16030 90 3PZ -0.19888 -0.20339 -0.12274 -0.14534 -0.01085 91 13 C 1S -0.00096 -0.00020 0.00637 -0.04364 0.00005 92 2S 0.16586 -0.00027 -0.01520 0.37243 -0.00014 93 2PX -0.07818 -0.00137 0.01900 0.11620 -0.00016 94 2PY -0.07148 0.00523 -0.09319 -0.03947 -0.00102 95 2PZ 0.00015 0.04706 0.00294 0.00034 -0.15504 96 3S -0.28268 0.01556 -0.31291 0.20107 0.00032 97 3PX 0.64814 -0.00872 0.14940 0.29845 -0.00170 98 3PY 0.52605 0.00002 -0.01041 0.20062 -0.00117 99 3PZ -0.00192 -0.05714 -0.00220 -0.00168 -0.18975 100 4XX 0.02466 0.01062 -0.19239 -0.07339 0.00006 101 4YY 0.07651 -0.02005 0.37077 0.11167 -0.00081 102 4ZZ -0.21867 0.00998 -0.18022 -0.22952 0.00071 103 4XY 0.15812 0.00105 0.01974 -0.15623 0.00466 104 4XZ -0.00119 0.25444 0.01398 0.00217 0.62699 105 4YZ -0.00250 -0.00447 -0.00449 -0.00248 -0.10446 106 14 H 1S -0.00024 0.01859 0.01854 -0.03299 0.04909 107 2S -0.15184 -0.02337 0.07209 -0.17313 0.14997 108 3PX -0.23196 -0.11522 -0.04093 -0.00173 -0.37029 109 3PY -0.17781 0.03486 -0.18135 -0.04324 -0.06827 110 3PZ 0.13710 0.05163 0.03076 0.22565 -0.07918 111 15 H 1S 0.00012 -0.02002 0.01674 -0.03308 -0.04890 112 2S -0.15099 0.01628 0.07474 -0.17342 -0.14957 113 3PX -0.23245 0.11873 -0.02785 -0.00076 0.37033 114 3PY -0.17991 -0.01487 -0.18464 -0.04607 0.06642 115 3PZ -0.13531 0.05608 -0.02284 -0.22470 -0.08012 116 16 N 1S -0.00114 0.00001 -0.00115 -0.00373 0.00003 117 2S -0.03406 0.00248 -0.04115 -0.03800 -0.00004 118 2PX -0.00074 0.00084 -0.01307 -0.02491 0.00011 119 2PY -0.00180 0.00032 -0.00602 0.03953 -0.00006 120 2PZ -0.00014 0.02522 0.00138 -0.00019 -0.00679 121 3S 0.08853 -0.00610 0.11134 0.16799 -0.00020 122 3PX 0.11693 -0.01003 0.18724 0.22871 -0.00174 123 3PY 0.21283 -0.00460 0.07770 -0.44725 0.00108 124 3PZ 0.00056 -0.40443 -0.02155 0.00110 0.20016 125 4XX 0.24708 0.00749 -0.12853 -0.30509 -0.00025 126 4YY -0.12951 -0.01715 0.38280 -0.12577 -0.00444 127 4ZZ -0.08970 0.00841 -0.23877 0.42826 0.00491 128 4XY 0.09710 -0.01278 0.26196 0.30986 -0.00028 129 4XZ 0.00006 0.37287 0.01909 -0.00122 0.11182 130 4YZ -0.00032 0.31554 0.01218 0.00530 -0.40532 131 17 C 1S 0.01333 0.00133 -0.02536 0.00123 0.00006 132 2S 0.24979 -0.00192 0.05561 -0.31039 0.00091 133 2PX -0.17105 -0.00814 0.13998 0.20710 -0.00063 134 2PY -0.12850 0.00019 -0.01642 0.11386 -0.00095 135 2PZ 0.00098 -0.05421 -0.00287 -0.00103 -0.08551 136 3S 1.23965 0.01303 -0.23441 -0.09777 0.00068 137 3PX -0.09807 -0.02028 0.36950 0.30776 -0.00215 138 3PY -0.05542 -0.01061 0.19346 0.11621 -0.00264 139 3PZ -0.00015 -0.02387 -0.00304 -0.00114 -0.16146 140 4XX -0.07931 0.01865 -0.34130 -0.06748 -0.00012 141 4YY 0.06602 -0.00916 0.19824 0.05732 0.00497 142 4ZZ 0.00022 -0.00021 -0.04128 0.13637 -0.00485 143 4XY 0.10141 -0.01037 0.23342 -0.08306 0.00530 144 4XZ -0.00127 0.27293 0.01348 0.00197 0.69126 145 4YZ -0.00076 0.15775 0.00681 0.00142 0.39703 146 18 N 1S 0.01678 -0.00006 0.00241 -0.01354 0.00001 147 2S 0.16183 0.00674 -0.13290 0.03237 0.00048 148 2PX -0.07864 -0.00019 -0.00416 0.12217 -0.00036 149 2PY -0.00270 -0.00410 0.07966 0.06053 0.00081 150 2PZ -0.00011 0.05530 0.00250 -0.00017 0.13413 151 3S -0.94733 -0.03249 0.58477 0.52310 -0.00326 152 3PX -0.45452 -0.01066 0.19106 0.21081 -0.00136 153 3PY -0.22980 -0.01026 0.19358 0.13774 0.00128 154 3PZ 0.00168 0.08293 0.00338 -0.00042 0.24466 155 4XX -0.25708 0.00557 -0.10757 0.13716 -0.00090 156 4YY 0.11981 -0.01094 0.22939 -0.03128 0.00351 157 4ZZ 0.13012 0.00031 -0.02063 -0.13042 -0.00304 158 4XY -0.15131 -0.01151 0.23084 0.16936 0.00343 159 4XZ 0.00075 0.21684 0.01045 -0.00006 0.53890 160 4YZ -0.00008 0.10537 0.00386 -0.00024 0.26875 141 142 143 144 145 V V V V V Eigenvalues -- 2.80021 2.94405 2.99814 3.03125 3.03360 1 1 C 1S 0.04053 0.04991 -0.04968 -0.08840 0.00239 2 2S -0.38719 -0.32916 0.46109 0.71715 -0.01947 3 2PX 0.03885 -0.18650 0.10379 0.34601 -0.00897 4 2PY 0.05233 -0.05924 0.20783 0.14173 -0.00461 5 2PZ -0.00023 -0.00010 -0.00079 -0.00461 -0.17026 6 3S -0.22495 -0.39233 0.21885 0.59396 -0.01600 7 3PX -0.15715 -0.02434 0.25041 0.45276 -0.01237 8 3PY 0.11578 -0.02588 0.10874 0.19792 -0.00588 9 3PZ -0.00079 -0.00010 -0.00026 -0.00227 -0.07618 10 4XX -0.01852 0.14586 -0.35399 -0.44339 0.01233 11 4YY 0.07384 0.01038 0.02862 -0.05222 0.00011 12 4ZZ 0.11666 -0.09562 0.13310 0.17132 -0.00337 13 4XY -0.09067 0.20784 -0.13571 -0.47156 0.01255 14 4XZ -0.00035 -0.00074 -0.00013 -0.00086 -0.08097 15 4YZ 0.00010 -0.00025 0.00058 -0.00337 -0.14994 16 2 H 1S 0.00415 0.15397 -0.15425 -0.23075 -0.07202 17 2S 0.07225 0.10154 -0.20920 -0.34886 -0.08994 18 3PX 0.04197 -0.02531 0.01512 0.02745 -0.03779 19 3PY -0.10048 -0.18792 0.18665 0.32188 0.08999 20 3PZ 0.09527 0.23631 -0.33690 -0.42635 -0.12170 21 3 H 1S 0.00423 0.15395 -0.15434 -0.22662 0.08412 22 2S 0.07213 0.10179 -0.20929 -0.34386 0.10892 23 3PX 0.04286 -0.02429 0.01400 0.02809 0.03683 24 3PY -0.10158 -0.19051 0.19016 0.32105 -0.10854 25 3PZ -0.09409 -0.23455 0.33530 0.41621 -0.14306 26 4 H 1S 0.04828 0.17391 -0.08048 -0.27473 0.00735 27 2S 0.19398 0.12429 -0.12873 -0.42160 0.01155 28 3PX -0.08714 -0.26754 0.16176 0.45933 -0.01243 29 3PY 0.17057 0.24337 -0.08989 -0.41313 0.01133 30 3PZ -0.00077 -0.00162 0.00078 0.00433 0.05122 31 5 C 1S -0.00996 0.05314 -0.04573 0.04671 -0.08138 32 2S 0.12731 -0.35991 0.37268 -0.36412 0.62950 33 2PX -0.02519 -0.04320 -0.14281 -0.08861 -0.00885 34 2PY 0.02662 0.08605 -0.04581 0.03029 -0.25663 35 2PZ -0.01921 -0.12194 0.17980 -0.21378 0.23678 36 3S 0.02506 -0.41966 0.28570 -0.33470 0.54547 37 3PX -0.12757 0.04477 -0.01242 -0.02654 -0.02394 38 3PY -0.09319 0.03738 -0.07690 0.12638 -0.26489 39 3PZ -0.02260 -0.04141 0.14381 -0.20765 0.34277 40 4XX -0.12074 -0.02951 0.09824 -0.04206 0.19822 41 4YY 0.09182 -0.00876 -0.12138 0.09665 -0.04904 42 4ZZ -0.03183 0.14415 -0.12942 0.10472 -0.42064 43 4XY 0.03782 0.04885 0.09959 0.10299 -0.04318 44 4XZ -0.24740 -0.01701 -0.02180 -0.08037 0.03222 45 4YZ -0.00594 -0.15692 0.26004 -0.29984 0.39708 46 6 H 1S 0.00616 0.15126 -0.15624 0.18371 -0.19744 47 2S 0.02502 0.11811 -0.17471 0.24192 -0.27736 48 3PX 0.17773 -0.03053 0.04351 0.00919 0.02433 49 3PY -0.02665 -0.16395 0.22188 -0.27180 0.23453 50 3PZ 0.03746 -0.26237 0.26058 -0.30767 0.36718 51 7 H 1S -0.01249 0.11043 -0.17406 0.05481 -0.22715 52 2S -0.09895 0.14789 -0.18935 0.13096 -0.36914 53 3PX -0.11992 0.24493 -0.30259 0.10543 -0.47921 54 3PY 0.06823 0.10310 -0.23220 0.11195 -0.25255 55 3PZ -0.17150 0.00654 -0.01671 -0.04084 0.00686 56 8 H 1S 0.01628 0.15962 -0.06269 0.14658 -0.25274 57 2S -0.01442 0.11838 -0.07536 0.20913 -0.35722 58 3PX 0.07452 -0.28100 0.07259 -0.22067 0.44723 59 3PY 0.07178 0.19618 -0.11520 0.23666 -0.35012 60 3PZ 0.16787 0.01134 0.03676 0.03610 -0.00100 61 9 C 1S -0.01011 0.05327 -0.04575 0.05110 0.07859 62 2S 0.12925 -0.36096 0.37235 -0.39781 -0.60757 63 2PX -0.02533 -0.04339 -0.14219 -0.08869 0.01360 64 2PY 0.02683 0.08824 -0.04769 0.04739 0.25744 65 2PZ 0.01890 0.12130 -0.17987 0.22568 0.22156 66 3S 0.02443 -0.42031 0.28671 -0.36441 -0.52589 67 3PX -0.12677 0.04424 -0.01251 -0.02553 0.02454 68 3PY -0.09278 0.03833 -0.07843 0.14329 0.26117 69 3PZ 0.02230 0.04159 -0.14294 0.22429 0.32786 70 4XX -0.12166 -0.02999 0.09801 -0.05328 -0.19590 71 4YY 0.09073 -0.00571 -0.12650 0.10538 0.05103 72 4ZZ -0.03058 0.14173 -0.12402 0.12153 0.40663 73 4XY 0.04073 0.04867 0.10014 0.10573 0.03676 74 4XZ 0.24669 0.01622 0.02110 0.08053 0.02595 75 4YZ 0.00460 0.15943 -0.26002 0.32133 0.38418 76 10 H 1S -0.01258 0.11102 -0.17387 0.06721 0.22392 77 2S -0.09856 0.14801 -0.18971 0.15102 0.36103 78 3PX -0.12052 0.24601 -0.30254 0.13160 0.47275 79 3PY 0.06936 0.10340 -0.23165 0.12603 0.24582 80 3PZ 0.17067 -0.00707 0.01856 0.04003 0.00306 81 11 H 1S 0.00610 0.15144 -0.15658 0.19417 0.18656 82 2S 0.02432 0.11855 -0.17488 0.25651 0.26352 83 3PX 0.17756 -0.03111 0.04435 0.00680 -0.02564 84 3PY -0.02606 -0.16117 0.21880 -0.28025 -0.21454 85 3PZ -0.03686 0.26474 -0.26342 0.33043 0.35155 86 12 H 1S 0.01624 0.16016 -0.06270 0.16050 0.24412 87 2S -0.01496 0.11927 -0.07537 0.22839 0.34501 88 3PX 0.07504 -0.28174 0.07264 -0.24497 -0.43369 89 3PY 0.06891 0.19708 -0.11562 0.25557 0.33669 90 3PZ -0.16806 -0.01421 -0.03533 -0.03954 -0.00378 91 13 C 1S -0.05076 0.08122 0.07550 -0.00250 -0.00004 92 2S -0.13266 -0.47668 -0.40287 0.00106 0.00039 93 2PX 0.11405 0.11934 0.16944 -0.06516 0.00182 94 2PY 0.10523 -0.21730 -0.20340 -0.07762 0.00183 95 2PZ -0.00088 0.00131 0.00109 -0.00263 -0.13054 96 3S 1.80555 -1.06617 -1.17407 -0.05397 0.00368 97 3PX -0.30059 0.47003 0.73052 0.13759 -0.00422 98 3PY -0.74861 -0.07334 -0.12451 -0.07056 0.00101 99 3PZ 0.00518 0.00016 0.00070 -0.00398 -0.16515 100 4XX 0.15170 0.26800 0.23791 0.09795 -0.00330 101 4YY -0.44297 0.11405 0.15678 -0.09042 0.00061 102 4ZZ 0.34197 -0.14002 -0.12140 -0.03818 0.00340 103 4XY -0.37428 -0.31479 -0.44105 -0.02239 0.00088 104 4XZ 0.00375 0.00202 0.00263 0.00079 0.02495 105 4YZ 0.00570 -0.00192 -0.00217 -0.00320 -0.14898 106 14 H 1S -0.12228 0.24681 0.20178 0.02812 0.07929 107 2S -0.05534 0.20458 0.27845 0.05627 0.11767 108 3PX 0.16001 -0.03368 -0.03187 -0.01325 -0.04859 109 3PY 0.42675 -0.24102 -0.21258 0.00712 -0.08552 110 3PZ -0.07677 -0.38530 -0.33225 -0.09269 -0.10425 111 15 H 1S -0.12233 0.24676 0.20167 0.02432 -0.08181 112 2S -0.05517 0.20427 0.27814 0.04966 -0.12158 113 3PX 0.16154 -0.03344 -0.03189 -0.01088 0.04938 114 3PY 0.42768 -0.23590 -0.20802 0.01247 0.08473 115 3PZ 0.07098 0.38822 0.33468 0.08742 -0.11159 116 16 N 1S 0.01385 0.04170 -0.00966 0.00482 -0.00015 117 2S 0.13866 -0.15573 0.05698 0.00902 -0.00024 118 2PX -0.01958 0.00971 0.07262 0.08558 -0.00250 119 2PY -0.00261 -0.01469 -0.06894 0.09654 -0.00198 120 2PZ 0.00003 0.00015 0.00043 0.00264 0.11245 121 3S -0.66713 -0.13276 0.07018 -0.11452 0.00323 122 3PX 0.55570 0.06628 0.29092 0.27069 -0.00785 123 3PY -0.23032 -0.11165 -0.18612 0.22104 -0.00367 124 3PZ 0.00142 0.00115 0.00167 0.01085 0.43262 125 4XX 0.21764 -0.01010 -0.13020 0.27997 -0.00746 126 4YY -0.12073 0.04137 -0.06162 -0.01419 -0.00299 127 4ZZ -0.10512 0.16382 0.17913 -0.24850 0.01000 128 4XY 0.41026 0.05927 0.28490 0.19828 -0.00534 129 4XZ -0.00186 -0.00058 -0.00197 -0.00170 -0.04539 130 4YZ -0.00036 0.00064 0.00202 -0.01046 -0.33743 131 17 C 1S -0.00826 -0.04929 -0.06389 0.00172 -0.00009 132 2S 0.13447 0.64166 0.56528 -0.06785 0.00213 133 2PX 0.06699 -0.44432 -0.37821 0.09957 -0.00239 134 2PY 0.10318 -0.20689 -0.15266 0.03649 -0.00094 135 2PZ -0.00080 0.00142 0.00111 -0.00054 -0.01051 136 3S -0.93014 1.11839 1.44783 -0.24237 0.00620 137 3PX -0.81100 0.48084 0.55059 0.12782 -0.00470 138 3PY -0.07438 0.28225 0.29253 0.17188 -0.00476 139 3PZ 0.00025 -0.00179 -0.00212 0.00078 0.07478 140 4XX 0.39931 0.34667 0.37968 -0.06064 0.00153 141 4YY -0.41288 -0.34019 -0.35972 -0.02463 0.00062 142 4ZZ -0.08848 -0.44491 -0.49301 0.06929 -0.00210 143 4XY -0.37024 0.39331 0.40822 -0.16243 0.00455 144 4XZ 0.00332 -0.00270 -0.00303 0.00208 0.03626 145 4YZ 0.00323 -0.00090 -0.00118 0.00077 0.00146 146 18 N 1S -0.00398 0.00864 0.01461 0.00448 -0.00008 147 2S -0.01847 -0.23936 -0.29022 0.01665 -0.00056 148 2PX 0.05172 -0.35724 -0.35949 0.10607 -0.00284 149 2PY -0.07368 -0.21638 -0.20340 0.03763 -0.00093 150 2PZ 0.00068 0.00151 0.00137 -0.00034 -0.00224 151 3S -0.12841 -0.29757 -0.32469 0.29849 -0.00892 152 3PX 0.19469 -0.28340 -0.25517 0.14208 -0.00381 153 3PY -0.19855 -0.15889 -0.17948 0.03076 -0.00106 154 3PZ 0.00170 0.00105 0.00124 -0.00018 0.00057 155 4XX 0.39397 -0.30887 -0.23213 0.13825 -0.00345 156 4YY -0.37154 0.01788 0.02455 -0.03076 0.00088 157 4ZZ -0.03145 0.21608 0.21255 -0.01407 0.00041 158 4XY -0.20643 -0.38458 -0.35594 0.03917 -0.00089 159 4XZ 0.00211 0.00265 0.00237 0.00017 0.01694 160 4YZ 0.00301 0.00160 0.00145 0.00010 -0.00147 146 147 148 149 150 V V V V V Eigenvalues -- 3.15006 3.19415 3.20222 3.21976 3.22344 1 1 C 1S 0.01173 0.00000 0.00005 -0.00019 -0.00731 2 2S 0.12908 -0.00043 0.00030 -0.00118 -0.04169 3 2PX 0.22471 -0.00099 0.00101 0.00363 0.27310 4 2PY -0.31896 0.00209 -0.00248 -0.00826 -0.54703 5 2PZ 0.00225 0.46994 -0.43920 0.36076 -0.00298 6 3S -0.45960 0.00057 -0.00109 0.00521 0.20860 7 3PX 0.49937 -0.00165 0.00126 0.00052 0.10077 8 3PY -0.42244 0.00274 -0.00242 -0.00747 -0.41154 9 3PZ 0.00304 0.51936 -0.44393 0.18240 -0.00098 10 4XX 0.23183 0.00036 0.00039 0.00931 0.50743 11 4YY 0.10558 0.00521 -0.00498 0.00549 0.08696 12 4ZZ -0.32851 -0.00564 0.00486 -0.01607 -0.62879 13 4XY -0.32045 -0.00077 0.00045 -0.00875 -0.49877 14 4XZ 0.00298 0.03138 -0.03902 0.03345 0.00430 15 4YZ -0.00280 0.60758 -0.58004 0.48487 -0.01370 16 2 H 1S 0.20531 0.37846 -0.35597 0.29434 0.27394 17 2S 0.20627 0.35025 -0.30924 0.14883 0.19252 18 3PX -0.03505 -0.02831 0.03321 -0.04190 -0.02948 19 3PY -0.10104 -0.31647 0.29095 -0.23474 -0.25103 20 3PZ 0.20872 0.43469 -0.41290 0.34070 0.33457 21 3 H 1S 0.20474 -0.37813 0.35630 -0.28404 0.28415 22 2S 0.20666 -0.35003 0.30960 -0.14079 0.19767 23 3PX -0.03461 0.02677 -0.03188 0.03948 -0.02976 24 3PY -0.10285 0.32034 -0.29523 0.22848 -0.26273 25 3PZ -0.20743 0.43089 -0.41026 0.32533 -0.34371 26 4 H 1S -0.34639 -0.00002 -0.00035 -0.00987 -0.56732 27 2S -0.41865 0.00047 -0.00015 -0.00651 -0.36543 28 3PX 0.39863 -0.00017 0.00042 0.01023 0.60715 29 3PY -0.35905 -0.00008 -0.00027 -0.00843 -0.49474 30 3PZ 0.00254 -0.01757 0.01584 0.01635 0.00342 31 5 C 1S -0.00091 0.00036 -0.00635 0.02289 0.01504 32 2S -0.01622 0.02349 0.00880 0.04120 0.01837 33 2PX -0.17565 -0.15354 0.40035 0.12873 0.11595 34 2PY 0.02470 -0.40150 -0.18852 0.16056 -0.35633 35 2PZ -0.02728 -0.25762 -0.17297 0.29175 -0.11949 36 3S 0.05816 -0.02725 0.11756 -0.40083 -0.27268 37 3PX -0.16145 -0.17678 0.48624 0.16423 0.01985 38 3PY 0.06084 -0.48290 -0.17353 0.01736 -0.30831 39 3PZ -0.07534 -0.29281 -0.19736 0.32656 0.02003 40 4XX 0.01435 0.49924 0.06172 -0.15636 0.42490 41 4YY -0.06093 -0.04940 0.05129 0.11601 0.07159 42 4ZZ 0.01268 -0.43612 -0.19635 0.24111 -0.34306 43 4XY 0.18659 0.08029 -0.54844 -0.11442 -0.24181 44 4XZ 0.05074 -0.03137 -0.04981 0.04012 -0.03818 45 4YZ -0.03254 -0.33172 -0.21542 0.39589 -0.16338 46 6 H 1S -0.00022 0.44011 0.22416 -0.31576 0.30555 47 2S 0.05873 0.43116 0.18221 -0.22212 0.17281 48 3PX -0.03226 -0.03382 -0.04479 0.01939 -0.00578 49 3PY -0.01671 -0.36125 -0.18655 0.27352 -0.21851 50 3PZ -0.03207 -0.49991 -0.27418 0.42905 -0.31821 51 7 H 1S -0.11262 -0.32324 0.24389 0.19587 -0.07269 52 2S -0.12560 -0.32505 0.27859 0.18113 -0.08170 53 3PX -0.10602 -0.42316 0.31384 0.18935 -0.12409 54 3PY -0.11525 -0.21958 0.20501 0.12703 -0.07905 55 3PZ 0.03319 0.01485 -0.00127 0.00899 -0.00868 56 8 H 1S 0.13436 -0.14699 -0.42390 0.01321 -0.30956 57 2S 0.14634 -0.15085 -0.40983 -0.04062 -0.18241 58 3PX -0.16910 0.18221 0.44454 0.02813 0.35641 59 3PY 0.13962 -0.12606 -0.38111 -0.02189 -0.32098 60 3PZ -0.01630 0.01058 -0.00858 0.00487 0.02384 61 9 C 1S -0.00102 -0.00034 0.00632 -0.02238 0.01588 62 2S -0.01621 -0.02354 -0.00860 -0.04067 0.01969 63 2PX -0.17464 0.15450 -0.39807 -0.13037 0.12020 64 2PY 0.02573 0.39735 0.18631 -0.16931 -0.35038 65 2PZ 0.02590 -0.26166 -0.17616 0.29716 0.11459 66 3S 0.06101 0.02722 -0.11750 0.39219 -0.28794 67 3PX -0.16180 0.17795 -0.48464 -0.16867 0.02602 68 3PY 0.06311 0.47848 0.17139 -0.02402 -0.30951 69 3PZ 0.07363 -0.29807 -0.20085 0.32527 -0.02660 70 4XX 0.01394 -0.49747 -0.06077 0.17270 0.41952 71 4YY -0.06028 0.04250 -0.05622 -0.10628 0.07909 72 4ZZ 0.01234 0.44201 0.20019 -0.26113 -0.33847 73 4XY 0.18491 -0.07994 0.54601 0.11170 -0.24657 74 4XZ -0.05262 -0.03324 -0.05658 0.04143 0.04177 75 4YZ 0.03275 -0.32648 -0.21106 0.39927 0.14493 76 10 H 1S -0.11183 0.32275 -0.24267 -0.20270 -0.06588 77 2S -0.12567 0.32467 -0.27802 -0.18739 -0.07508 78 3PX -0.10504 0.42251 -0.31232 -0.19919 -0.11753 79 3PY -0.11507 0.21896 -0.20440 -0.13268 -0.07415 80 3PZ -0.03200 0.01353 0.00030 0.01010 0.00884 81 11 H 1S -0.00166 -0.43951 -0.22414 0.32607 0.29607 82 2S 0.05735 -0.43091 -0.18252 0.22742 0.16690 83 3PX -0.03184 0.03522 0.04583 -0.02060 -0.00623 84 3PY -0.01549 0.35497 0.18327 -0.27569 -0.20652 85 3PZ 0.03061 -0.50345 -0.27629 0.44276 0.30762 86 12 H 1S 0.13395 0.14621 0.42235 -0.02035 -0.30968 87 2S 0.14621 0.14994 0.40900 0.03696 -0.18460 88 3PX -0.16847 -0.18135 -0.44254 -0.01941 0.35792 89 3PY 0.13949 0.12514 0.37991 0.01412 -0.32261 90 3PZ 0.01423 0.00883 -0.01380 0.00381 -0.01958 91 13 C 1S -0.00448 -0.00006 -0.00005 -0.00045 -0.03141 92 2S 0.52584 -0.00031 0.00057 -0.00325 -0.15124 93 2PX 0.27120 -0.00031 0.00046 -0.00016 0.01496 94 2PY 0.46423 0.00097 0.00206 -0.00059 -0.23599 95 2PZ -0.00317 0.22937 0.32453 0.56035 -0.00819 96 3S -1.74706 0.00331 -0.00136 0.02061 1.12328 97 3PX 1.14109 -0.00186 0.00163 -0.00311 -0.09706 98 3PY 1.07947 0.00042 0.00509 -0.00365 -0.45730 99 3PZ -0.00711 0.26669 0.64649 0.63367 -0.00835 100 4XX -0.79201 0.00085 -0.00053 0.00504 0.23620 101 4YY 0.08768 0.00316 0.00509 0.00747 -0.09676 102 4ZZ 0.55225 -0.00432 -0.00536 -0.01517 -0.34971 103 4XY -0.14789 0.00090 0.00052 0.00015 -0.12087 104 4XZ 0.00119 0.08267 0.13475 0.19904 -0.00284 105 4YZ 0.00366 0.31325 0.46205 0.81041 -0.01611 106 14 H 1S -0.27710 -0.19685 -0.31422 -0.50937 0.11716 107 2S -0.37156 -0.17028 -0.36683 -0.39038 0.09591 108 3PX 0.02654 0.02188 0.03821 0.03380 0.00029 109 3PY 0.27107 0.16900 0.25895 0.42159 -0.14812 110 3PZ 0.49686 0.21410 0.31696 0.53651 -0.22071 111 15 H 1S -0.27698 0.19743 0.31423 0.51339 0.09912 112 2S -0.37165 0.17088 0.36615 0.39337 0.08196 113 3PX 0.02592 -0.02175 -0.03812 -0.03370 0.00150 114 3PY 0.26459 -0.16672 -0.25490 -0.41972 -0.13060 115 3PZ -0.50035 0.21727 0.32007 0.54952 0.20347 116 16 N 1S -0.00552 0.00001 -0.00003 0.00005 -0.00041 117 2S -0.05838 -0.00007 -0.00001 0.00034 0.02842 118 2PX -0.04587 0.00003 -0.00015 0.00010 -0.00113 119 2PY -0.00509 0.00003 0.00013 0.00035 0.02901 120 2PZ -0.00015 0.00218 0.01776 -0.00986 0.00009 121 3S 0.38087 -0.00037 0.00073 -0.00276 -0.11348 122 3PX 0.01415 -0.00051 0.00065 0.00083 0.17945 123 3PY 0.36924 -0.00045 -0.00178 -0.00807 -0.57020 124 3PZ -0.00107 0.05621 -0.22039 0.38346 -0.00355 125 4XX 0.03333 -0.00011 -0.00029 -0.00337 -0.18746 126 4YY 0.06261 -0.00063 0.00040 -0.00341 -0.05315 127 4ZZ -0.05132 0.00090 -0.00029 0.00679 0.21221 128 4XY -0.06289 -0.00010 0.00029 0.00198 0.15734 129 4XZ 0.00057 0.00227 0.01657 -0.00616 -0.00134 130 4YZ -0.00064 -0.04316 0.06254 -0.26969 0.00650 131 17 C 1S -0.11251 0.00014 -0.00012 0.00058 0.02381 132 2S 0.74690 -0.00101 0.00053 -0.00350 -0.14740 133 2PX -0.28002 0.00050 -0.00046 0.00068 0.01415 134 2PY -0.15666 0.00018 -0.00032 0.00056 0.02883 135 2PZ 0.00109 -0.01928 -0.01915 -0.02279 0.00023 136 3S 2.17948 -0.00269 0.00280 -0.00926 -0.45255 137 3PX 1.50177 -0.00293 0.00179 -0.01220 -0.55137 138 3PY 0.61724 -0.00158 -0.00026 -0.00597 -0.22860 139 3PZ -0.00452 -0.02350 -0.10850 -0.11750 0.00374 140 4XX 0.36655 -0.00049 0.00058 -0.00052 -0.00404 141 4YY -0.36271 0.00035 -0.00062 0.00129 0.03768 142 4ZZ -0.73100 0.00101 -0.00056 0.00326 0.13672 143 4XY 0.70746 -0.00071 0.00097 -0.00255 -0.14449 144 4XZ -0.00507 0.05011 0.04989 0.10685 -0.00078 145 4YZ -0.00302 -0.00832 -0.01551 0.00476 0.00070 146 18 N 1S 0.01532 0.00003 -0.00010 -0.00025 -0.01561 147 2S -0.48195 0.00056 0.00000 0.00310 0.14416 148 2PX -0.45670 0.00064 -0.00050 0.00156 0.06169 149 2PY -0.22409 0.00037 -0.00027 0.00091 0.02468 150 2PZ 0.00153 -0.00018 0.00927 0.02043 -0.00053 151 3S 0.24984 -0.00137 0.00044 -0.00560 -0.22408 152 3PX -0.17168 0.00009 -0.00034 -0.00028 -0.00851 153 3PY -0.02429 0.00004 0.00033 -0.00079 -0.04961 154 3PZ 0.00023 0.03419 0.03728 0.05232 -0.00057 155 4XX -0.33812 0.00072 -0.00075 0.00105 0.03186 156 4YY 0.14795 0.00010 0.00009 -0.00118 -0.09922 157 4ZZ 0.25816 -0.00046 -0.00046 -0.00242 -0.09247 158 4XY -0.29442 0.00061 -0.00014 0.00117 0.02198 159 4XZ 0.00201 0.03074 0.02824 0.06111 -0.00120 160 4YZ 0.00086 0.01631 0.03179 0.05031 -0.00082 151 152 153 154 155 V V V V V Eigenvalues -- 3.23271 3.29889 3.31090 3.90476 3.97325 1 1 C 1S 0.03086 -0.00664 0.00011 0.05583 -0.08042 2 2S 0.11673 0.00091 -0.00068 -0.30105 0.67800 3 2PX 0.09735 -0.26011 0.00025 0.03424 -0.01587 4 2PY 0.17677 0.37329 0.00123 0.03357 0.01378 5 2PZ 0.00130 -0.00152 0.42843 -0.00021 -0.00010 6 3S -0.72180 0.06344 -0.00087 0.41742 -0.74555 7 3PX 0.34503 -0.25111 0.00047 -0.00118 0.50105 8 3PY 0.26221 0.29747 0.00081 -0.17123 0.04070 9 3PZ 0.00056 -0.00144 0.32478 0.00103 0.00093 10 4XX -0.16186 -0.40906 0.00107 0.08530 -0.33214 11 4YY 0.08950 -0.06931 0.00632 0.24641 -0.37443 12 4ZZ 0.28237 0.40673 -0.00621 0.30331 -0.43829 13 4XY -0.07977 0.48821 -0.00217 -0.13417 0.10849 14 4XZ -0.00021 -0.00397 0.10833 0.00038 -0.00038 15 4YZ 0.00392 0.00506 0.64455 0.00006 0.00004 16 2 H 1S -0.05732 -0.19604 0.34573 -0.07519 0.15024 17 2S -0.08347 -0.16569 0.29428 -0.04686 0.00058 18 3PX 0.01659 0.00925 -0.01385 -0.01337 0.00579 19 3PY 0.10971 0.14349 -0.28396 0.04566 -0.02162 20 3PZ -0.15140 -0.23059 0.41758 -0.06211 0.06831 21 3 H 1S -0.06085 -0.19745 -0.34454 -0.07514 0.14974 22 2S -0.08555 -0.16669 -0.29344 -0.04675 0.00039 23 3PX 0.01655 0.00851 0.01251 -0.01386 0.00619 24 3PY 0.11421 0.14699 0.28753 0.04614 -0.02202 25 3PZ 0.15418 0.23086 0.41336 0.06147 -0.06793 26 4 H 1S 0.06112 0.43782 -0.00140 -0.10539 0.11697 27 2S 0.04508 0.39511 -0.00107 -0.11497 -0.10300 28 3PX -0.00320 -0.48236 0.00148 0.03396 -0.05956 29 3PY 0.01463 0.43440 -0.00135 -0.06967 0.05909 30 3PZ -0.00009 -0.00307 -0.00656 0.00039 -0.00044 31 5 C 1S -0.00423 0.00183 0.00378 0.07799 -0.04614 32 2S -0.00897 0.01438 -0.03342 -0.60906 0.29502 33 2PX 0.55106 -0.07208 0.42053 0.00969 0.00301 34 2PY 0.01734 -0.39994 -0.04373 -0.02881 0.00589 35 2PZ 0.00040 -0.26058 0.01250 0.02541 -0.01505 36 3S 0.08035 -0.02532 -0.05411 0.58491 -0.53721 37 3PX 0.48340 -0.01982 0.29864 -0.06423 -0.03640 38 3PY 0.05280 -0.34417 -0.03851 0.30036 -0.00359 39 3PZ -0.05420 -0.18877 0.02216 -0.24890 0.13207 40 4XX -0.22249 0.51327 -0.08402 0.40366 -0.29606 41 4YY 0.09084 0.02247 0.10885 0.36404 -0.18632 42 4ZZ 0.06996 -0.51466 0.02603 0.28343 -0.08512 43 4XY -0.73165 -0.02102 -0.62128 -0.00870 0.01440 44 4XZ -0.00387 -0.03803 0.03687 0.01298 -0.00944 45 4YZ 0.02157 -0.38422 0.02020 0.11964 -0.10916 46 6 H 1S -0.05794 0.43495 -0.01420 -0.14575 0.05703 47 2S 0.00135 0.37622 0.00167 -0.04625 0.02098 48 3PX -0.01101 -0.05346 -0.00422 0.02420 0.00282 49 3PY 0.02951 -0.37198 0.01243 0.05066 -0.04694 50 3PZ 0.03911 -0.50311 0.01301 0.07271 -0.01369 51 7 H 1S 0.49538 -0.24275 0.34021 -0.14014 0.07596 52 2S 0.37411 -0.22673 0.26145 0.07325 0.14917 53 3PX 0.63291 -0.32253 0.43269 -0.07822 0.04247 54 3PY 0.34583 -0.18942 0.22693 -0.02296 0.03617 55 3PZ -0.00248 0.01316 0.01515 -0.03106 0.00115 56 8 H 1S -0.41050 -0.21069 -0.33213 -0.09922 0.11115 57 2S -0.29007 -0.19944 -0.27026 0.07555 0.09643 58 3PX 0.41325 0.23924 0.37302 0.05699 -0.06379 59 3PY -0.37050 -0.19677 -0.31480 -0.03141 0.04838 60 3PZ -0.00098 -0.01450 -0.01630 -0.01855 0.01508 61 9 C 1S -0.00454 0.00183 -0.00377 0.07807 -0.04646 62 2S -0.00937 0.01389 0.03332 -0.60955 0.29664 63 2PX 0.55157 -0.07515 -0.41973 0.00988 0.00315 64 2PY 0.01534 -0.39674 0.04597 -0.02915 0.00640 65 2PZ 0.00339 0.26512 0.00981 -0.02525 0.01521 66 3S 0.08681 -0.02436 0.05424 0.58451 -0.53425 67 3PX 0.48306 -0.02242 -0.29796 -0.06377 -0.03531 68 3PY 0.05323 -0.34152 0.04051 0.30338 -0.00440 69 3PZ 0.05796 0.19319 0.02045 0.24545 -0.13120 70 4XX -0.22212 0.51356 0.08195 0.40400 -0.29748 71 4YY 0.09056 0.03019 -0.10916 0.36192 -0.18539 72 4ZZ 0.06784 -0.52236 -0.02369 0.28612 -0.08844 73 4XY -0.73264 -0.01853 0.62090 -0.00893 0.01398 74 4XZ 0.01138 0.04143 0.03017 -0.01257 0.00883 75 4YZ -0.02010 0.37720 0.02088 -0.12078 0.11086 76 10 H 1S 0.49474 -0.24471 -0.33854 -0.14011 0.07599 77 2S 0.37292 -0.22808 -0.26015 0.07403 0.14966 78 3PX 0.63267 -0.32501 -0.43068 -0.07781 0.04328 79 3PY 0.34536 -0.19047 -0.22550 -0.02257 0.03633 80 3PZ 0.00013 -0.01181 0.01669 0.03109 -0.00140 81 11 H 1S -0.05531 0.43509 0.01206 -0.14576 0.05737 82 2S 0.00287 0.37622 -0.00296 -0.04641 0.02037 83 3PX -0.01128 -0.05487 0.00445 0.02432 0.00271 84 3PY 0.02663 -0.36628 -0.01050 0.04971 -0.04696 85 3PZ -0.03581 0.50753 0.01088 -0.07351 0.01445 86 12 H 1S -0.41224 -0.20903 0.33271 -0.09950 0.11104 87 2S -0.29112 -0.19784 0.27081 0.07524 0.09592 88 3PX 0.41433 0.23727 -0.37346 0.05703 -0.06381 89 3PY -0.37224 -0.19503 0.31553 -0.03157 0.04828 90 3PZ 0.00621 0.01698 -0.02079 0.01887 -0.01570 91 13 C 1S -0.00780 -0.00392 -0.00003 0.16047 -0.03082 92 2S 0.28010 0.11137 0.00067 -0.62447 0.77570 93 2PX 0.17052 0.06725 -0.00009 0.19429 0.14395 94 2PY 0.09486 0.13640 -0.00266 0.14001 0.06227 95 2PZ 0.00152 -0.00196 -0.38238 -0.00102 -0.00043 96 3S -1.19946 -0.19109 -0.00155 -2.39122 -4.51755 97 3PX 0.76857 0.09302 0.00033 1.19747 1.28174 98 3PY 0.35921 0.22756 -0.00328 0.44417 0.98829 99 3PZ -0.00102 -0.00301 -0.54578 -0.00313 -0.00764 100 4XX -0.34259 -0.29680 0.00001 0.23290 -0.41668 101 4YY 0.01402 0.08028 -0.00738 0.53172 -0.25713 102 4ZZ 0.08043 0.20052 0.00660 0.71965 -0.32828 103 4XY -0.20160 -0.04532 -0.00079 -0.00683 -0.18157 104 4XZ 0.00196 0.00001 -0.09668 0.00009 0.00118 105 4YZ 0.00386 -0.00077 -0.63592 0.00146 -0.00040 106 14 H 1S -0.04479 -0.09275 0.36457 -0.11299 0.18333 107 2S -0.05455 -0.12621 0.35696 0.06322 0.07000 108 3PX 0.00628 0.02682 -0.05097 0.01434 -0.02778 109 3PY 0.05374 0.08246 -0.29417 0.04649 -0.04019 110 3PZ 0.10348 0.15745 -0.38594 0.12045 -0.05567 111 15 H 1S -0.04091 -0.09475 -0.36423 -0.11296 0.18337 112 2S -0.05237 -0.12793 -0.35655 0.06291 0.06902 113 3PX 0.00576 0.02707 0.05073 0.01413 -0.02779 114 3PY 0.04922 0.08193 0.28888 0.04511 -0.03951 115 3PZ -0.09989 -0.16058 -0.38938 -0.12107 0.05618 116 16 N 1S -0.00162 -0.00397 0.00004 0.36042 -0.33465 117 2S -0.05094 -0.01456 -0.00027 -0.26579 0.16058 118 2PX -0.04523 -0.00941 -0.00004 -0.00540 -0.02048 119 2PY -0.01073 0.00057 -0.00014 -0.00407 -0.01175 120 2PZ -0.00020 -0.00007 -0.01737 0.00009 -0.00015 121 3S 0.27345 0.13072 0.00026 -3.48626 3.74216 122 3PX 0.43232 -0.11390 0.00054 0.02072 0.00975 123 3PY 0.29184 0.00364 0.00151 0.20165 0.34620 124 3PZ 0.00181 0.00060 0.14143 -0.00126 -0.00028 125 4XX 0.10951 -0.13117 0.00032 1.12722 -0.97108 126 4YY 0.00006 0.17352 -0.00045 1.10899 -0.98084 127 4ZZ -0.06399 -0.04707 0.00062 1.05211 -1.05997 128 4XY 0.19171 -0.03954 0.00125 0.02406 -0.02588 129 4XZ -0.00108 0.00042 0.15726 0.00002 0.00033 130 4YZ -0.00131 -0.00156 -0.01455 -0.00029 -0.00051 131 17 C 1S -0.06370 -0.03604 0.00002 0.11507 -0.01710 132 2S 0.28395 0.21909 -0.00032 -1.08038 -0.37071 133 2PX -0.16800 -0.04980 -0.00006 -0.29822 -0.23848 134 2PY -0.08230 -0.01749 0.00003 -0.18494 -0.16463 135 2PZ 0.00047 0.00016 0.00998 0.00134 0.00112 136 3S 1.11047 0.56727 0.00019 -1.69533 -2.35365 137 3PX 1.24868 0.12471 0.00135 3.45734 5.30498 138 3PY 0.52496 -0.02756 0.00147 1.84293 2.77882 139 3PZ -0.00382 0.00061 0.15333 -0.01323 -0.01918 140 4XX 0.21907 0.05541 0.00006 0.87777 0.42998 141 4YY -0.20501 -0.09523 -0.00001 0.54794 0.05719 142 4ZZ -0.37714 -0.21136 0.00024 0.39809 0.00225 143 4XY 0.32897 0.20630 -0.00052 0.21052 0.31019 144 4XZ -0.00190 -0.00159 -0.06133 -0.00154 -0.00212 145 4YZ -0.00144 -0.00103 -0.00616 -0.00113 -0.00049 146 18 N 1S -0.00216 -0.00009 -0.00008 -0.34149 -0.46657 147 2S -0.24853 -0.08049 0.00024 0.00208 -0.02836 148 2PX -0.20762 -0.12292 0.00006 -0.34041 -0.33849 149 2PY -0.13334 -0.04462 -0.00005 -0.18799 -0.17715 150 2PZ 0.00099 0.00029 0.00023 0.00128 0.00124 151 3S 0.57997 -0.17189 0.00131 5.81082 8.69385 152 3PX -0.00605 -0.09859 0.00015 1.44625 2.26546 153 3PY 0.09092 -0.03422 -0.00025 0.74597 1.17513 154 3PZ -0.00052 0.00003 -0.08665 -0.00501 -0.00826 155 4XX -0.18512 -0.10412 -0.00028 -1.03792 -1.33698 156 4YY 0.04363 0.03272 -0.00062 -1.01591 -1.34715 157 4ZZ 0.11298 0.03729 0.00015 -0.97221 -1.36555 158 4XY -0.14601 -0.05396 -0.00033 -0.04200 0.00780 159 4XZ 0.00118 0.00022 -0.05545 0.00034 -0.00008 160 4YZ 0.00073 -0.00006 -0.03226 0.00036 -0.00015 156 157 158 159 160 V V V V V Eigenvalues -- 4.09729 4.30691 4.32287 4.33550 4.54454 1 1 C 1S 0.01980 0.23814 -0.00108 -0.42899 -0.06835 2 2S -0.00643 -1.42035 0.00692 2.04100 0.30465 3 2PX -0.02014 0.01422 -0.00013 -0.00924 -0.03652 4 2PY 0.02047 0.04901 0.00005 0.00204 0.01209 5 2PZ -0.00023 0.00011 0.06363 -0.00006 -0.00010 6 3S 0.13687 -1.37307 0.00545 2.29046 0.71542 7 3PX 0.04287 0.24976 -0.00035 -0.33745 -0.18839 8 3PY -0.17385 -0.10161 -0.00086 -0.18450 -0.16079 9 3PZ 0.00100 -0.00114 -0.35373 0.00099 0.00048 10 4XX -0.02901 0.98859 -0.00460 -1.64356 -0.30864 11 4YY 0.05930 1.04587 -0.00394 -1.73310 -0.27291 12 4ZZ 0.10687 1.07185 -0.00604 -1.77149 -0.22865 13 4XY -0.01697 0.03884 -0.00028 0.11260 0.05508 14 4XZ -0.00009 -0.00027 0.03888 -0.00032 -0.00048 15 4YZ 0.00018 0.00068 0.10882 0.00012 0.00023 16 2 H 1S -0.02292 -0.10486 -0.00127 0.16989 -0.01062 17 2S 0.03224 0.24004 -0.13540 -0.29247 -0.01981 18 3PX -0.02315 -0.00422 -0.01009 0.02656 -0.00724 19 3PY 0.02399 0.11645 -0.00311 -0.14318 -0.00442 20 3PZ -0.01470 -0.12855 0.04875 0.24930 0.03002 21 3 H 1S -0.02291 -0.10476 0.00248 0.16964 -0.01046 22 2S 0.03260 0.24168 0.13283 -0.29303 -0.01969 23 3PX -0.02340 -0.00443 0.01009 0.02739 -0.00715 24 3PY 0.02401 0.11772 0.00251 -0.14565 -0.00486 25 3PZ 0.01425 0.12776 0.04748 -0.24756 -0.03004 26 4 H 1S -0.02444 -0.11209 0.00054 0.18566 0.02700 27 2S -0.08743 0.10293 -0.00028 -0.28979 -0.07149 28 3PX -0.01233 0.10160 -0.00049 -0.19447 -0.04886 29 3PY -0.00956 -0.08783 0.00063 0.23534 0.06192 30 3PZ 0.00000 0.00096 0.05267 -0.00161 -0.00039 31 5 C 1S 0.02792 0.26018 -0.36538 0.19508 0.04059 32 2S -0.02338 -1.56193 1.79895 -0.95660 -0.02218 33 2PX -0.03879 -0.02737 0.00257 0.04107 -0.01348 34 2PY 0.02141 -0.00396 0.03444 0.02665 0.04079 35 2PZ 0.01083 0.03984 0.01239 0.02419 0.00244 36 3S 0.16775 -1.42697 1.88672 -0.98783 -0.26544 37 3PX 0.19358 0.14747 -0.00951 -0.25662 0.08165 38 3PY -0.08394 -0.16925 -0.02460 -0.29624 -0.21744 39 3PZ -0.10383 0.05498 -0.32911 -0.00279 -0.00254 40 4XX 0.10141 1.12488 -1.56461 0.77954 0.12754 41 4YY 0.06078 1.11794 -1.49166 0.78015 0.10223 42 4ZZ 0.06261 1.15649 -1.37094 0.80820 0.10855 43 4XY 0.03500 0.04029 0.00219 -0.07429 0.06244 44 4XZ 0.00836 -0.00834 -0.00251 0.02747 -0.01011 45 4YZ 0.10124 0.02611 -0.05337 0.08657 0.04524 46 6 H 1S -0.03512 -0.12391 0.16046 -0.07544 0.02071 47 2S 0.04187 0.26256 -0.16923 0.25653 0.06962 48 3PX -0.03111 -0.01301 -0.01706 0.04162 -0.00539 49 3PY 0.05419 0.11475 -0.15703 0.11164 0.03437 50 3PZ 0.02058 0.14950 -0.15831 0.10805 0.01928 51 7 H 1S -0.01969 -0.12013 0.16260 -0.08019 -0.02236 52 2S 0.03577 0.26376 -0.33264 -0.06551 0.02732 53 3PX -0.05367 -0.16507 0.22301 -0.09066 -0.05850 54 3PY 0.00366 -0.07184 0.12718 -0.03941 0.02827 55 3PZ 0.00241 0.01218 0.04865 -0.00251 -0.01103 56 8 H 1S -0.04035 -0.12826 0.15502 -0.09263 0.00187 57 2S -0.12327 0.13389 -0.31191 0.15655 -0.07143 58 3PX 0.01197 0.11606 -0.19180 0.14897 0.01203 59 3PY 0.00099 -0.09980 0.16840 -0.05786 0.01664 60 3PZ -0.01530 -0.00007 0.04893 0.00075 -0.00617 61 9 C 1S 0.02785 0.26414 0.36218 0.19543 0.04098 62 2S -0.02349 -1.58185 -1.78048 -0.95884 -0.02322 63 2PX -0.03865 -0.02730 -0.00238 0.04108 -0.01356 64 2PY 0.02115 -0.00483 -0.03438 0.02629 0.04070 65 2PZ -0.01123 -0.03974 0.01315 -0.02436 -0.00301 66 3S 0.16874 -1.44645 -1.86969 -0.98856 -0.26994 67 3PX 0.19329 0.14762 0.00920 -0.25678 0.08266 68 3PY -0.08258 -0.16936 0.02382 -0.29551 -0.21846 69 3PZ 0.10545 -0.05580 -0.32857 0.00546 0.00454 70 4XX 0.10137 1.14181 1.55061 0.78124 0.12887 71 4YY 0.05867 1.13368 1.47704 0.78016 0.10264 72 4ZZ 0.06426 1.17212 1.35828 0.81127 0.11076 73 4XY 0.03475 0.04028 -0.00246 -0.07407 0.06259 74 4XZ -0.00873 0.00765 -0.00211 -0.02663 0.00942 75 4YZ -0.10115 -0.02591 -0.05425 -0.08624 -0.04511 76 10 H 1S -0.01960 -0.12185 -0.16106 -0.08054 -0.02219 77 2S 0.03551 0.26724 0.33047 -0.06515 0.02826 78 3PX -0.05345 -0.16745 -0.22106 -0.09116 -0.05869 79 3PY 0.00362 -0.07325 -0.12556 -0.03948 0.02841 80 3PZ -0.00262 -0.01130 0.04973 0.00281 0.01054 81 11 H 1S -0.03528 -0.12574 -0.15905 -0.07565 0.02075 82 2S 0.04208 0.26446 0.16589 0.25643 0.07055 83 3PX -0.03110 -0.01242 0.01758 0.04203 -0.00553 84 3PY 0.05386 0.11468 0.15368 0.11050 0.03444 85 3PZ -0.02124 -0.15257 -0.15830 -0.10937 -0.01964 86 12 H 1S -0.04059 -0.13004 -0.15331 -0.09274 0.00176 87 2S -0.12340 0.13722 0.31033 0.15699 -0.07168 88 3PX 0.01207 0.11808 0.18993 0.14907 0.01225 89 3PY 0.00094 -0.10176 -0.16676 -0.05798 0.01654 90 3PZ 0.01523 0.00205 0.05118 0.00032 0.00608 91 13 C 1S -0.26199 -0.06706 0.00046 0.05108 -0.42530 92 2S 1.39471 0.12513 -0.00094 -0.36922 1.79491 93 2PX -0.19990 -0.03105 0.00014 -0.00588 0.15372 94 2PY -0.12556 0.01611 0.00032 0.01842 0.03276 95 2PZ 0.00084 0.00027 0.06354 -0.00007 -0.00017 96 3S 0.11286 -0.07518 -0.00270 0.37615 5.03557 97 3PX 0.70071 0.24744 -0.00025 -0.71442 -0.96819 98 3PY -0.05135 0.02370 -0.00264 -0.33805 -0.89651 99 3PZ 0.00052 -0.00292 -0.46440 0.00129 0.00584 100 4XX -0.73215 -0.17651 0.00141 0.21575 -1.77366 101 4YY -1.04992 -0.19528 0.00210 0.27162 -1.65964 102 4ZZ -1.18073 -0.25356 0.00083 0.29562 -1.66352 103 4XY 0.21000 -0.07900 0.00027 0.02899 -0.18333 104 4XZ -0.00159 0.00043 -0.01760 -0.00034 0.00126 105 4YZ -0.00096 -0.00003 0.07246 -0.00004 -0.00003 106 14 H 1S 0.16919 0.03264 0.03491 -0.03154 0.07767 107 2S -0.19646 -0.02761 0.17458 0.10581 -0.31109 108 3PX 0.00601 -0.03482 -0.00875 0.05556 -0.02012 109 3PY -0.07804 -0.01013 -0.01110 0.05849 -0.11395 110 3PZ -0.17172 -0.04753 0.03371 0.02762 -0.23864 111 15 H 1S 0.16929 0.03223 -0.03514 -0.03202 0.07753 112 2S -0.19611 -0.02962 -0.17395 0.10551 -0.31113 113 3PX 0.00592 -0.03482 0.00910 0.05592 -0.01991 114 3PY -0.07585 -0.00946 0.01163 0.05817 -0.11080 115 3PZ 0.17273 0.04798 0.03307 -0.02846 0.24011 116 16 N 1S 0.20599 -0.18771 0.00083 -0.00354 0.08674 117 2S -0.19676 0.35844 -0.00180 0.00314 -0.11934 118 2PX -0.01873 0.00099 0.00002 -0.02012 0.03748 119 2PY -0.00627 -0.00861 -0.00005 -0.01760 -0.00032 120 2PZ 0.00005 -0.00011 -0.02395 0.00006 0.00015 121 3S -2.09904 2.07494 -0.00958 0.07671 -1.33440 122 3PX 0.03082 -0.03705 0.00027 0.08165 -0.04155 123 3PY 0.07586 0.07579 0.00085 0.10767 -0.20538 124 3PZ -0.00049 0.00101 0.17377 -0.00007 -0.00009 125 4XX 0.67262 -0.65552 0.00294 0.13639 0.36173 126 4YY 0.69053 -0.69157 0.00115 -0.03448 0.34813 127 4ZZ 0.67301 -0.76552 0.00555 -0.13266 0.21730 128 4XY -0.09999 -0.09012 0.00060 0.11167 -0.08309 129 4XZ 0.00059 0.00037 -0.01609 -0.00016 0.00057 130 4YZ -0.00006 -0.00179 -0.20037 -0.00069 -0.00103 131 17 C 1S -0.35936 -0.02684 0.00005 -0.04168 0.28137 132 2S 1.90614 0.08596 0.00023 0.33382 -1.42409 133 2PX 0.09884 -0.01566 0.00008 0.02242 -0.08480 134 2PY 0.08292 0.00505 -0.00003 0.04803 -0.03235 135 2PZ -0.00059 0.00000 0.01085 -0.00036 0.00023 136 3S -1.10441 0.22371 -0.00347 0.14808 -0.84289 137 3PX 2.40491 0.30830 0.00169 -0.84376 -2.98963 138 3PY 1.21415 0.14275 0.00207 -0.59335 -1.43398 139 3PZ -0.00844 -0.00033 0.07276 0.00464 0.01022 140 4XX -1.63320 -0.05209 -0.00020 -0.31326 1.65273 141 4YY -1.28771 -0.07894 0.00045 -0.17424 1.08156 142 4ZZ -1.21588 -0.09568 -0.00019 -0.16767 0.85247 143 4XY -0.27029 0.06465 -0.00019 -0.09244 0.47234 144 4XZ 0.00186 -0.00023 0.02459 0.00068 -0.00327 145 4YZ 0.00053 -0.00001 0.03965 0.00004 -0.00183 146 18 N 1S -0.15681 0.00102 -0.00028 0.05786 0.08502 147 2S 0.19221 -0.03508 0.00012 0.08725 -0.25283 148 2PX 0.30604 -0.00997 0.00004 0.09796 -0.41352 149 2PY 0.15250 -0.01031 0.00012 0.04433 -0.21324 150 2PZ -0.00107 0.00009 0.00348 -0.00028 0.00149 151 3S 3.98680 0.17782 0.00528 -1.24483 -3.23584 152 3PX 1.22155 0.02367 0.00176 -0.33341 -0.89474 153 3PY 0.66675 0.04545 0.00036 -0.10125 -0.50670 154 3PZ -0.00465 -0.00044 -0.00738 0.00050 0.00347 155 4XX -0.23804 -0.01344 -0.00052 0.16288 0.03776 156 4YY -0.45924 0.02266 -0.00097 0.17337 0.25230 157 4ZZ -0.54435 0.01528 -0.00092 0.15038 0.35012 158 4XY 0.19972 -0.00200 0.00014 0.03486 -0.19742 159 4XZ -0.00141 0.00007 0.01500 -0.00029 0.00137 160 4YZ -0.00069 -0.00007 -0.00243 -0.00022 0.00077 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05267 2 2S -0.05894 0.31601 3 2PX -0.01596 0.02601 0.33368 4 2PY -0.00857 0.01401 -0.06177 0.40532 5 2PZ 0.00002 -0.00004 0.00014 0.00006 0.43937 6 3S -0.17834 0.28702 0.07212 0.03850 -0.00008 7 3PX -0.00059 0.00625 0.11054 -0.05326 0.00013 8 3PY -0.00147 0.00419 -0.05267 0.17301 0.00006 9 3PZ -0.00001 -0.00001 0.00015 0.00005 0.20097 10 4XX -0.01393 -0.00828 -0.00954 -0.01737 0.00008 11 4YY -0.01397 -0.00784 0.00396 -0.00442 0.00021 12 4ZZ -0.01396 -0.00775 0.00072 0.01934 -0.00029 13 4XY 0.00014 -0.00059 -0.02147 0.00192 -0.00009 14 4XZ 0.00000 0.00000 0.00010 -0.00009 -0.00190 15 4YZ 0.00000 0.00000 -0.00009 0.00026 0.02086 16 2 H 1S -0.05839 0.11416 0.00181 0.14990 -0.22767 17 2S -0.01056 0.03006 -0.00038 0.10786 -0.16560 18 3PX -0.00011 -0.00008 0.00529 -0.00276 0.00214 19 3PY 0.00310 -0.00576 -0.00162 0.00171 0.00762 20 3PZ -0.00483 0.00884 0.00034 0.00678 -0.00260 21 3 H 1S -0.05838 0.11413 0.00107 0.15226 0.22612 22 2S -0.01054 0.03003 -0.00092 0.10963 0.16450 23 3PX -0.00012 -0.00005 0.00529 -0.00276 -0.00209 24 3PY 0.00315 -0.00585 -0.00160 0.00156 -0.00767 25 3PZ 0.00480 -0.00878 -0.00030 -0.00684 -0.00246 26 4 H 1S -0.05885 0.11493 0.19606 -0.18952 0.00132 27 2S -0.01164 0.03140 0.13893 -0.13624 0.00093 28 3PX 0.00401 -0.00756 -0.00415 0.00733 -0.00006 29 3PY -0.00414 0.00740 0.00526 0.00074 0.00005 30 3PZ 0.00003 -0.00005 -0.00005 0.00005 0.00753 31 5 C 1S -0.00328 0.00534 -0.00383 -0.00767 0.00827 32 2S 0.00535 -0.01290 0.00907 0.01788 -0.01895 33 2PX 0.00937 -0.02166 0.00932 0.02600 -0.01042 34 2PY 0.00738 -0.01762 0.03128 0.00971 -0.02445 35 2PZ -0.00329 0.00742 -0.01800 -0.02883 0.00359 36 3S 0.01039 -0.01430 0.00485 0.03636 -0.05309 37 3PX 0.00973 -0.01540 0.00970 0.01814 0.00214 38 3PY 0.00615 -0.00923 0.02095 0.00051 -0.01774 39 3PZ 0.00000 -0.00076 -0.00217 -0.02058 0.00546 40 4XX -0.00132 0.00244 -0.00195 -0.00336 0.00227 41 4YY -0.00044 0.00056 -0.00238 -0.00128 0.00051 42 4ZZ 0.00046 -0.00162 0.00278 0.00273 -0.00123 43 4XY -0.00106 0.00255 -0.00497 -0.00427 0.00295 44 4XZ 0.00035 -0.00095 0.00437 0.00315 -0.00050 45 4YZ -0.00018 0.00028 0.00064 0.00077 0.00004 46 6 H 1S 0.00377 -0.00903 0.01022 0.00339 -0.01309 47 2S 0.00068 -0.00394 0.00587 0.00846 0.00224 48 3PX -0.00013 -0.00010 0.00033 0.00077 0.00046 49 3PY -0.00016 0.00016 0.00029 0.00064 0.00078 50 3PZ -0.00020 0.00055 -0.00063 -0.00058 0.00042 51 7 H 1S -0.00770 0.01765 -0.02429 -0.02250 0.01293 52 2S -0.00581 0.01649 -0.02981 -0.03291 0.02608 53 3PX 0.00006 0.00005 -0.00040 0.00002 -0.00001 54 3PY -0.00007 0.00019 -0.00002 -0.00015 -0.00030 55 3PZ 0.00015 -0.00029 0.00002 -0.00030 0.00014 56 8 H 1S 0.00388 -0.00872 0.00286 0.01589 -0.00456 57 2S 0.00123 -0.00438 0.01035 0.00144 -0.00207 58 3PX -0.00030 0.00028 0.00094 -0.00075 0.00004 59 3PY 0.00009 -0.00050 0.00090 0.00039 -0.00042 60 3PZ -0.00005 0.00011 -0.00059 -0.00006 0.00008 61 9 C 1S -0.00327 0.00534 -0.00381 -0.00775 -0.00818 62 2S 0.00534 -0.01288 0.00904 0.01808 0.01875 63 2PX 0.00935 -0.02162 0.00931 0.02603 0.01016 64 2PY 0.00742 -0.01770 0.03142 0.01035 0.02444 65 2PZ 0.00323 -0.00729 0.01767 0.02880 0.00313 66 3S 0.01037 -0.01426 0.00465 0.03692 0.05269 67 3PX 0.00973 -0.01540 0.00975 0.01805 -0.00230 68 3PY 0.00614 -0.00922 0.02092 0.00096 0.01785 69 3PZ -0.00005 0.00084 0.00191 0.02067 0.00507 70 4XX -0.00132 0.00243 -0.00193 -0.00338 -0.00224 71 4YY -0.00043 0.00055 -0.00238 -0.00129 -0.00050 72 4ZZ 0.00045 -0.00161 0.00278 0.00275 0.00120 73 4XY -0.00106 0.00256 -0.00501 -0.00434 -0.00292 74 4XZ -0.00034 0.00093 -0.00433 -0.00312 -0.00045 75 4YZ 0.00019 -0.00031 -0.00058 -0.00072 0.00006 76 10 H 1S -0.00769 0.01764 -0.02427 -0.02265 -0.01274 77 2S -0.00580 0.01646 -0.02974 -0.03321 -0.02578 78 3PX 0.00006 0.00005 -0.00040 0.00002 0.00000 79 3PY -0.00007 0.00019 -0.00002 -0.00015 0.00030 80 3PZ -0.00015 0.00029 -0.00002 0.00030 0.00013 81 11 H 1S 0.00376 -0.00902 0.01019 0.00355 0.01304 82 2S 0.00067 -0.00393 0.00589 0.00846 -0.00234 83 3PX -0.00013 -0.00010 0.00033 0.00076 -0.00047 84 3PY -0.00016 0.00015 0.00030 0.00063 -0.00078 85 3PZ 0.00020 -0.00055 0.00062 0.00058 0.00042 86 12 H 1S 0.00387 -0.00869 0.00285 0.01591 0.00438 87 2S 0.00123 -0.00436 0.01034 0.00146 0.00207 88 3PX -0.00030 0.00028 0.00094 -0.00074 -0.00003 89 3PY 0.00009 -0.00050 0.00091 0.00040 0.00042 90 3PZ 0.00005 -0.00011 0.00058 0.00005 0.00007 91 13 C 1S -0.00373 0.00745 -0.01401 0.00520 -0.00004 92 2S 0.00649 -0.01431 0.02767 -0.01000 0.00007 93 2PX 0.01020 -0.02340 0.04607 -0.00352 0.00008 94 2PY 0.00100 -0.00214 -0.01900 -0.00909 -0.00017 95 2PZ 0.00002 -0.00006 0.00021 -0.00013 -0.02548 96 3S 0.01304 -0.03414 0.09101 -0.05856 0.00046 97 3PX 0.01078 -0.00856 0.01067 0.01159 -0.00012 98 3PY 0.00205 0.00097 -0.02494 0.01009 -0.00033 99 3PZ 0.00002 -0.00007 0.00026 -0.00024 -0.02575 100 4XX -0.00156 0.00332 -0.01085 -0.00132 -0.00001 101 4YY 0.00049 -0.00139 0.00604 0.00246 0.00000 102 4ZZ -0.00001 -0.00020 0.00094 -0.00051 0.00000 103 4XY -0.00108 0.00220 -0.00331 0.00072 -0.00001 104 4XZ 0.00001 -0.00001 0.00001 0.00000 0.00078 105 4YZ 0.00000 0.00000 -0.00003 -0.00002 0.00064 106 14 H 1S 0.00388 -0.00861 0.01403 -0.00418 -0.00801 107 2S 0.00086 -0.00374 0.00778 0.00514 0.00716 108 3PX -0.00025 -0.00005 0.00077 0.00067 0.00105 109 3PY -0.00022 0.00033 -0.00049 0.00019 0.00031 110 3PZ -0.00019 0.00055 -0.00068 0.00037 0.00028 111 15 H 1S 0.00386 -0.00853 0.01393 -0.00408 0.00810 112 2S 0.00086 -0.00371 0.00774 0.00505 -0.00713 113 3PX -0.00025 -0.00005 0.00078 0.00065 -0.00105 114 3PY -0.00022 0.00032 -0.00048 0.00018 -0.00031 115 3PZ 0.00019 -0.00056 0.00069 -0.00037 0.00029 116 16 N 1S 0.00669 -0.01117 0.04524 0.02553 -0.00006 117 2S -0.00944 0.01485 -0.09943 -0.05632 0.00014 118 2PX -0.04874 0.09951 -0.25408 -0.14907 0.00039 119 2PY -0.02862 0.05871 -0.15074 -0.08349 0.00022 120 2PZ 0.00010 -0.00021 0.00053 0.00030 0.00166 121 3S 0.00301 -0.00868 -0.13913 -0.07474 0.00012 122 3PX -0.01792 0.03911 -0.14667 -0.09583 0.00025 123 3PY -0.01234 0.02675 -0.09899 -0.04081 0.00018 124 3PZ 0.00004 -0.00009 0.00033 0.00022 0.01517 125 4XX -0.00450 0.00788 0.00333 -0.01094 0.00004 126 4YY 0.00017 -0.00065 -0.00235 0.00912 0.00003 127 4ZZ 0.00285 -0.00558 0.00509 0.00497 -0.00008 128 4XY -0.00494 0.00906 -0.01005 0.00330 0.00002 129 4XZ 0.00001 -0.00003 0.00003 0.00002 0.01096 130 4YZ 0.00001 -0.00002 0.00002 0.00002 0.00873 131 17 C 1S 0.00211 -0.00675 0.01183 0.00004 0.00002 132 2S -0.00459 0.01131 -0.02362 -0.00041 -0.00002 133 2PX -0.00739 0.01499 -0.03515 -0.00479 -0.00003 134 2PY -0.00367 0.00639 -0.01133 0.00411 -0.00002 135 2PZ 0.00003 -0.00004 0.00009 -0.00001 0.00163 136 3S -0.00754 0.02404 -0.06502 0.01175 -0.00018 137 3PX -0.00053 0.01531 -0.04031 0.01695 -0.00026 138 3PY 0.00300 0.00213 -0.01118 0.01322 -0.00011 139 3PZ -0.00002 -0.00001 0.00009 -0.00008 0.00190 140 4XX 0.00013 -0.00032 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 -0.00001 144 4XZ 0.00000 0.00000 0.00001 -0.00001 -0.00114 145 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00062 146 18 N 1S -0.00062 0.00052 -0.00222 -0.00064 0.00000 147 2S 0.00102 -0.00185 0.00696 0.00037 0.00001 148 2PX 0.00302 -0.00393 0.00197 -0.00192 0.00001 149 2PY 0.00197 -0.00365 0.02398 0.00687 0.00007 150 2PZ -0.00002 0.00005 -0.00019 0.00003 0.00912 151 3S 0.00385 0.00432 -0.01065 0.01431 -0.00019 152 3PX 0.00299 -0.00229 -0.00155 0.00209 -0.00004 153 3PY 0.00062 -0.00010 0.01295 0.00509 0.00002 154 3PZ -0.00001 0.00002 -0.00011 0.00002 0.00633 155 4XX 0.00003 -0.00022 0.00001 -0.00065 0.00001 156 4YY -0.00025 0.00000 0.00089 0.00008 0.00001 157 4ZZ -0.00025 0.00007 -0.00017 -0.00037 0.00000 158 4XY 0.00013 -0.00024 0.00137 0.00051 0.00000 159 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00050 160 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00018 6 7 8 9 10 6 3S 0.29873 7 3PX 0.01225 0.04223 8 3PY 0.00714 -0.03030 0.07769 9 3PZ 0.00000 0.00008 0.00003 0.09331 10 4XX -0.01040 -0.00097 -0.00647 0.00003 0.00182 11 4YY -0.00598 0.00148 -0.00188 0.00010 0.00018 12 4ZZ -0.00395 -0.00153 0.00786 -0.00013 -0.00076 13 4XY -0.00468 -0.00669 0.00293 -0.00005 0.00059 14 4XZ 0.00001 0.00004 -0.00005 -0.00053 0.00000 15 4YZ 0.00000 -0.00005 0.00012 0.00970 -0.00001 16 2 H 1S 0.11684 -0.01239 0.06241 -0.10453 -0.00967 17 2S 0.03309 -0.00856 0.04537 -0.07586 -0.00616 18 3PX 0.00056 0.00191 -0.00157 0.00096 -0.00004 19 3PY -0.00531 -0.00066 0.00084 0.00349 0.00008 20 3PZ 0.00868 -0.00047 0.00283 -0.00120 -0.00049 21 3 H 1S 0.11683 -0.01273 0.06350 0.10385 -0.00967 22 2S 0.03309 -0.00881 0.04618 0.07537 -0.00616 23 3PX 0.00059 0.00191 -0.00157 -0.00093 -0.00005 24 3PY -0.00540 -0.00064 0.00077 -0.00352 0.00008 25 3PZ -0.00862 0.00048 -0.00285 -0.00113 0.00049 26 4 H 1S 0.11927 0.07781 -0.09473 0.00065 0.00043 27 2S 0.03592 0.05632 -0.06758 0.00045 0.00190 28 3PX -0.00683 -0.00191 0.00335 -0.00003 -0.00007 29 3PY 0.00768 0.00161 -0.00012 0.00002 -0.00036 30 3PZ -0.00005 -0.00002 0.00002 0.00348 0.00000 31 5 C 1S 0.01102 -0.00042 -0.00604 0.00893 0.00045 32 2S -0.01534 -0.00012 0.00934 -0.01405 -0.00158 33 2PX -0.05716 0.00815 0.01740 0.00396 -0.00139 34 2PY -0.03374 0.01942 0.00051 -0.01830 -0.00273 35 2PZ 0.00318 -0.00376 -0.02126 0.00595 0.00242 36 3S -0.00899 -0.00532 0.01378 -0.02706 -0.00273 37 3PX -0.02895 0.00489 0.00949 0.00566 -0.00086 38 3PY -0.01288 0.00934 -0.00329 -0.00981 -0.00176 39 3PZ -0.00614 0.00286 -0.01110 0.00348 0.00139 40 4XX 0.00372 -0.00104 -0.00158 0.00143 0.00025 41 4YY -0.00064 -0.00023 -0.00055 0.00016 0.00031 42 4ZZ -0.00273 0.00144 0.00157 -0.00061 -0.00031 43 4XY 0.00293 -0.00165 -0.00162 0.00096 0.00019 44 4XZ 0.00054 0.00122 0.00069 -0.00026 -0.00015 45 4YZ 0.00153 -0.00046 -0.00045 0.00053 -0.00018 46 6 H 1S -0.01801 0.00598 -0.00344 -0.00750 -0.00110 47 2S -0.00972 0.00356 0.00048 0.00092 -0.00106 48 3PX -0.00061 0.00016 0.00043 0.00038 -0.00004 49 3PY 0.00024 0.00012 0.00031 0.00034 -0.00005 50 3PZ 0.00102 -0.00030 -0.00016 0.00041 0.00008 51 7 H 1S 0.03864 -0.01425 -0.01054 0.00158 0.00176 52 2S 0.02961 -0.01357 -0.01430 0.01036 0.00226 53 3PX 0.00040 -0.00035 0.00010 -0.00015 0.00003 54 3PY 0.00062 -0.00011 -0.00018 -0.00040 -0.00002 55 3PZ -0.00065 0.00016 -0.00023 0.00012 0.00003 56 8 H 1S -0.01878 -0.00112 0.01067 0.00277 0.00007 57 2S -0.01110 0.00343 0.00221 0.00298 0.00076 58 3PX 0.00022 0.00054 -0.00049 0.00002 -0.00002 59 3PY -0.00121 0.00037 0.00027 -0.00014 -0.00005 60 3PZ 0.00008 -0.00016 -0.00017 0.00008 0.00002 61 9 C 1S 0.01100 -0.00039 -0.00613 -0.00885 0.00045 62 2S -0.01531 -0.00017 0.00949 0.01393 -0.00159 63 2PX -0.05716 0.00820 0.01732 -0.00412 -0.00139 64 2PY -0.03371 0.01940 0.00098 0.01839 -0.00278 65 2PZ -0.00293 0.00353 0.02134 0.00554 -0.00242 66 3S -0.00894 -0.00544 0.01408 0.02688 -0.00273 67 3PX -0.02898 0.00494 0.00940 -0.00574 -0.00086 68 3PY -0.01279 0.00927 -0.00304 0.00990 -0.00178 69 3PZ 0.00623 -0.00298 0.01119 0.00324 -0.00138 70 4XX 0.00373 -0.00103 -0.00160 -0.00141 0.00025 71 4YY -0.00067 -0.00022 -0.00054 -0.00015 0.00031 72 4ZZ -0.00270 0.00142 0.00157 0.00058 -0.00031 73 4XY 0.00292 -0.00167 -0.00164 -0.00095 0.00019 74 4XZ -0.00055 -0.00120 -0.00068 -0.00025 0.00015 75 4YZ -0.00155 0.00047 0.00048 0.00054 0.00017 76 10 H 1S 0.03863 -0.01427 -0.01057 -0.00151 0.00176 77 2S 0.02960 -0.01355 -0.01442 -0.01024 0.00226 78 3PX 0.00040 -0.00035 0.00010 0.00015 0.00003 79 3PY 0.00063 -0.00011 -0.00017 0.00040 -0.00003 80 3PZ 0.00065 -0.00016 0.00023 0.00011 -0.00003 81 11 H 1S -0.01798 0.00596 -0.00334 0.00753 -0.00110 82 2S -0.00970 0.00358 0.00049 -0.00093 -0.00105 83 3PX -0.00061 0.00016 0.00042 -0.00039 -0.00004 84 3PY 0.00023 0.00013 0.00031 -0.00033 -0.00006 85 3PZ -0.00102 0.00030 0.00016 0.00041 -0.00008 86 12 H 1S -0.01877 -0.00110 0.01064 -0.00288 0.00008 87 2S -0.01110 0.00345 0.00218 -0.00298 0.00077 88 3PX 0.00022 0.00054 -0.00049 -0.00001 -0.00002 89 3PY -0.00121 0.00037 0.00028 0.00014 -0.00005 90 3PZ -0.00007 0.00016 0.00017 0.00007 -0.00002 91 13 C 1S 0.01145 -0.00677 0.00604 -0.00004 -0.00117 92 2S -0.01960 0.01272 -0.00990 0.00006 0.00242 93 2PX -0.04743 0.02845 -0.00252 0.00006 0.00709 94 2PY -0.01917 -0.01100 0.00636 -0.00020 -0.00366 95 2PZ 0.00006 0.00008 -0.00016 -0.02265 0.00003 96 3S -0.02348 0.02857 -0.03326 0.00023 0.00044 97 3PX -0.01806 0.00617 0.00468 -0.00004 0.00151 98 3PY -0.00844 -0.00927 0.00983 -0.00021 -0.00075 99 3PZ 0.00000 0.00008 -0.00016 -0.01682 0.00001 100 4XX 0.00153 -0.00279 0.00012 0.00000 0.00056 101 4YY -0.00047 0.00203 0.00064 0.00000 -0.00018 102 4ZZ -0.00046 -0.00012 0.00012 0.00000 -0.00032 103 4XY 0.00433 -0.00271 0.00016 -0.00001 -0.00068 104 4XZ -0.00003 0.00001 0.00000 -0.00018 0.00001 105 4YZ 0.00000 -0.00002 0.00000 0.00021 0.00000 106 14 H 1S -0.01638 0.00438 -0.00095 -0.00862 -0.00064 107 2S -0.00769 0.00151 0.00309 0.00049 -0.00137 108 3PX -0.00031 0.00036 0.00025 0.00046 0.00005 109 3PY 0.00045 -0.00027 0.00021 0.00033 -0.00007 110 3PZ 0.00105 -0.00029 0.00013 0.00018 -0.00002 111 15 H 1S -0.01633 0.00438 -0.00088 0.00865 -0.00064 112 2S -0.00769 0.00154 0.00306 -0.00049 -0.00137 113 3PX -0.00031 0.00037 0.00024 -0.00046 0.00005 114 3PY 0.00043 -0.00026 0.00020 -0.00033 -0.00007 115 3PZ -0.00105 0.00029 -0.00013 0.00019 0.00002 116 16 N 1S 0.02291 0.00121 0.00070 0.00001 -0.00495 117 2S -0.05726 -0.00300 -0.00168 -0.00001 0.01170 118 2PX 0.04353 -0.07947 -0.03701 0.00008 0.00692 119 2PY 0.02611 -0.03523 -0.03732 0.00006 0.01686 120 2PZ -0.00012 0.00014 0.00008 -0.01675 -0.00006 121 3S -0.09577 -0.00661 -0.00220 -0.00004 0.01595 122 3PX 0.00296 -0.04433 -0.02482 0.00006 0.00479 123 3PY 0.00616 -0.02371 -0.01759 0.00005 0.01002 124 3PZ -0.00004 0.00008 0.00007 -0.00386 -0.00003 125 4XX 0.00908 0.00133 -0.00561 0.00002 0.00029 126 4YY 0.00037 -0.00202 0.00422 0.00001 -0.00029 127 4ZZ -0.00466 0.00119 0.00155 -0.00004 -0.00067 128 4XY 0.00933 -0.00421 0.00209 0.00001 -0.00027 129 4XZ -0.00003 0.00001 0.00001 0.00572 0.00000 130 4YZ -0.00002 0.00001 0.00001 0.00421 0.00000 131 17 C 1S -0.00178 0.00001 0.00234 -0.00001 0.00068 132 2S 0.00919 -0.00413 -0.00380 0.00002 -0.00129 133 2PX 0.04442 -0.02650 -0.00716 -0.00001 -0.00175 134 2PY 0.01101 -0.00201 0.00591 0.00001 -0.00045 135 2PZ -0.00011 0.00006 -0.00002 0.00467 0.00000 136 3S 0.02743 -0.02371 0.00480 -0.00007 -0.00089 137 3PX 0.00931 -0.01426 0.00759 -0.00011 -0.00010 138 3PY -0.00663 0.00151 0.00889 -0.00003 0.00045 139 3PZ 0.00003 0.00002 -0.00005 0.00381 0.00000 140 4XX 0.00000 0.00097 -0.00006 0.00000 0.00014 141 4YY -0.00013 -0.00100 0.00003 -0.00001 -0.00009 142 4ZZ -0.00049 -0.00011 0.00012 0.00001 0.00005 143 4XY -0.00040 -0.00070 -0.00010 -0.00001 -0.00011 144 4XZ 0.00000 0.00000 -0.00001 -0.00110 0.00000 145 4YZ 0.00000 0.00001 0.00000 -0.00053 0.00000 146 18 N 1S 0.00374 -0.00252 -0.00083 0.00000 -0.00002 147 2S -0.00756 0.00570 0.00133 0.00000 0.00003 148 2PX -0.02350 0.00744 -0.00386 0.00003 -0.00001 149 2PY -0.01987 0.02225 0.00556 0.00009 0.00119 150 2PZ 0.00012 -0.00012 0.00002 0.01068 -0.00001 151 3S -0.00323 -0.00178 0.00920 -0.00010 0.00019 152 3PX -0.01329 0.00260 -0.00037 0.00000 -0.00003 153 3PY -0.00818 0.01176 0.00334 0.00004 0.00070 154 3PZ 0.00005 -0.00007 0.00002 0.00655 -0.00001 155 4XX -0.00090 0.00013 -0.00071 0.00000 -0.00004 156 4YY 0.00011 0.00062 0.00023 0.00000 0.00002 157 4ZZ 0.00103 -0.00050 -0.00018 0.00000 -0.00002 158 4XY -0.00181 0.00153 0.00035 0.00000 0.00004 159 4XZ 0.00001 -0.00001 0.00000 0.00060 0.00000 160 4YZ 0.00001 -0.00001 0.00000 0.00028 0.00000 11 12 13 14 15 11 4YY 0.00056 12 4ZZ 0.00020 0.00136 13 4XY -0.00011 -0.00015 0.00163 14 4XZ 0.00000 0.00000 -0.00001 0.00025 15 4YZ 0.00001 0.00000 0.00000 0.00012 0.00121 16 2 H 1S -0.00374 0.00495 -0.00020 0.00047 -0.01121 17 2S -0.00135 0.00493 0.00010 -0.00006 -0.00865 18 3PX 0.00009 -0.00007 -0.00033 -0.00001 0.00011 19 3PY 0.00011 0.00020 0.00007 -0.00003 0.00037 20 3PZ -0.00025 0.00012 -0.00002 0.00001 -0.00012 21 3 H 1S -0.00354 0.00475 -0.00025 -0.00052 0.01132 22 2S -0.00120 0.00478 0.00007 0.00002 0.00873 23 3PX 0.00008 -0.00007 -0.00033 0.00001 -0.00011 24 3PY 0.00010 0.00021 0.00007 0.00003 -0.00037 25 3PZ 0.00025 -0.00012 0.00002 0.00001 -0.00012 26 4 H 1S 0.00089 -0.01005 -0.01185 0.00009 -0.00009 27 2S 0.00147 -0.00619 -0.00890 0.00006 -0.00006 28 3PX 0.00006 0.00051 0.00021 0.00000 0.00000 29 3PY -0.00011 -0.00008 -0.00031 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00036 31 5 C 1S -0.00061 -0.00110 0.00003 0.00043 0.00106 32 2S 0.00092 0.00198 0.00007 -0.00116 -0.00256 33 2PX 0.00128 0.00213 0.00040 -0.00116 -0.00356 34 2PY 0.00191 0.00265 0.00173 -0.00385 -0.00426 35 2PZ -0.00287 -0.00101 -0.00151 0.00446 0.00414 36 3S -0.00014 0.00313 -0.00120 0.00022 -0.00323 37 3PX 0.00058 0.00147 -0.00036 -0.00050 -0.00137 38 3PY 0.00095 0.00136 -0.00002 -0.00100 -0.00173 39 3PZ -0.00054 -0.00075 0.00000 0.00131 0.00150 40 4XX -0.00017 -0.00031 -0.00013 0.00024 0.00034 41 4YY -0.00016 -0.00014 0.00007 -0.00011 -0.00007 42 4ZZ 0.00030 0.00024 0.00022 -0.00008 -0.00011 43 4XY -0.00003 -0.00031 0.00040 -0.00001 0.00021 44 4XZ -0.00006 0.00022 -0.00039 0.00005 0.00004 45 4YZ -0.00013 0.00012 -0.00030 0.00042 0.00037 46 6 H 1S -0.00012 0.00171 -0.00022 0.00079 -0.00007 47 2S -0.00008 0.00131 -0.00002 0.00103 0.00111 48 3PX 0.00001 0.00004 -0.00001 -0.00002 -0.00003 49 3PY 0.00003 0.00002 0.00002 -0.00006 0.00001 50 3PZ -0.00003 -0.00010 -0.00002 0.00005 0.00008 51 7 H 1S -0.00109 -0.00209 0.00010 0.00133 0.00256 52 2S -0.00078 -0.00260 0.00092 0.00097 0.00266 53 3PX -0.00002 -0.00001 -0.00002 0.00004 0.00003 54 3PY 0.00001 0.00001 0.00002 -0.00002 0.00000 55 3PZ -0.00003 0.00001 -0.00002 0.00006 0.00006 56 8 H 1S -0.00009 0.00072 -0.00134 0.00054 -0.00103 57 2S -0.00028 -0.00013 -0.00177 0.00054 -0.00038 58 3PX 0.00001 -0.00002 -0.00002 -0.00003 0.00000 59 3PY 0.00005 0.00006 -0.00003 -0.00004 -0.00011 60 3PZ -0.00005 0.00001 0.00001 0.00006 0.00006 61 9 C 1S -0.00063 -0.00109 0.00003 -0.00043 -0.00106 62 2S 0.00097 0.00194 0.00007 0.00115 0.00257 63 2PX 0.00134 0.00207 0.00040 0.00113 0.00356 64 2PY 0.00202 0.00260 0.00177 0.00386 0.00431 65 2PZ 0.00292 0.00093 0.00152 0.00439 0.00408 66 3S -0.00008 0.00307 -0.00121 -0.00023 0.00326 67 3PX 0.00061 0.00144 -0.00036 0.00050 0.00137 68 3PY 0.00098 0.00134 -0.00002 0.00100 0.00175 69 3PZ 0.00055 0.00072 0.00001 0.00129 0.00148 70 4XX -0.00017 -0.00030 -0.00013 -0.00023 -0.00034 71 4YY -0.00016 -0.00014 0.00008 0.00012 0.00007 72 4ZZ 0.00030 0.00024 0.00022 0.00007 0.00011 73 4XY -0.00003 -0.00031 0.00040 0.00001 -0.00021 74 4XZ 0.00006 -0.00022 0.00039 0.00004 0.00003 75 4YZ 0.00014 -0.00012 0.00030 0.00041 0.00036 76 10 H 1S -0.00113 -0.00204 0.00010 -0.00132 -0.00257 77 2S -0.00083 -0.00256 0.00092 -0.00096 -0.00267 78 3PX -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 79 3PY 0.00001 0.00001 0.00002 0.00002 0.00000 80 3PZ 0.00003 -0.00001 0.00002 0.00006 0.00006 81 11 H 1S -0.00011 0.00171 -0.00022 -0.00080 0.00009 82 2S -0.00010 0.00132 -0.00002 -0.00104 -0.00109 83 3PX 0.00001 0.00004 -0.00001 0.00002 0.00003 84 3PY 0.00003 0.00002 0.00002 0.00006 -0.00001 85 3PZ 0.00003 0.00010 0.00002 0.00005 0.00008 86 12 H 1S -0.00007 0.00070 -0.00135 -0.00053 0.00103 87 2S -0.00028 -0.00014 -0.00178 -0.00051 0.00038 88 3PX 0.00001 -0.00002 -0.00002 0.00003 0.00000 89 3PY 0.00005 0.00006 -0.00003 0.00004 0.00011 90 3PZ 0.00005 -0.00001 -0.00001 0.00006 0.00006 91 13 C 1S 0.00009 0.00019 0.00156 -0.00001 0.00000 92 2S -0.00038 -0.00066 -0.00356 0.00002 -0.00001 93 2PX -0.00271 -0.00135 -0.00659 0.00005 0.00000 94 2PY 0.00333 -0.00006 0.00225 -0.00002 -0.00001 95 2PZ -0.00002 -0.00002 -0.00003 -0.00053 0.00066 96 3S 0.00217 -0.00120 -0.00711 0.00004 -0.00003 97 3PX -0.00084 0.00014 -0.00261 0.00002 0.00000 98 3PY 0.00080 0.00009 0.00193 -0.00001 0.00000 99 3PZ 0.00000 0.00000 -0.00002 0.00010 0.00002 100 4XX -0.00036 -0.00033 0.00070 0.00000 0.00000 101 4YY 0.00010 0.00022 -0.00031 0.00000 0.00000 102 4ZZ 0.00022 0.00006 0.00001 0.00000 0.00000 103 4XY 0.00023 0.00015 0.00033 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00021 -0.00010 105 4YZ 0.00000 0.00000 0.00000 0.00021 0.00031 106 14 H 1S 0.00120 0.00004 -0.00123 0.00016 0.00093 107 2S 0.00102 0.00061 -0.00019 0.00044 0.00155 108 3PX -0.00004 0.00002 -0.00010 -0.00001 0.00005 109 3PY 0.00002 0.00001 0.00007 0.00000 -0.00002 110 3PZ -0.00005 0.00002 0.00008 0.00000 0.00000 111 15 H 1S 0.00118 0.00006 -0.00121 -0.00015 -0.00095 112 2S 0.00099 0.00064 -0.00018 -0.00045 -0.00155 113 3PX -0.00004 0.00002 -0.00010 0.00001 -0.00005 114 3PY 0.00002 0.00001 0.00007 0.00000 0.00002 115 3PZ 0.00005 -0.00002 -0.00008 0.00000 0.00000 116 16 N 1S 0.00030 0.00307 -0.00548 0.00002 0.00001 117 2S -0.00016 -0.00638 0.01235 -0.00004 -0.00002 118 2PX -0.00009 -0.01162 0.02021 -0.00006 -0.00003 119 2PY -0.01023 -0.00952 0.00239 -0.00003 -0.00004 120 2PZ -0.00003 0.00010 -0.00003 -0.01117 -0.00971 121 3S 0.00014 -0.00793 0.01656 -0.00005 -0.00003 122 3PX 0.00051 -0.00675 0.01161 -0.00003 -0.00002 123 3PY -0.00615 -0.00506 0.00211 -0.00002 -0.00001 124 3PZ -0.00001 0.00005 -0.00002 -0.00677 -0.00498 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 0.00000 128 4XY -0.00022 -0.00012 0.00078 -0.00001 0.00000 129 4XZ 0.00000 0.00000 -0.00001 -0.00003 0.00040 130 4YZ 0.00001 0.00000 0.00000 0.00022 0.00074 131 17 C 1S -0.00034 -0.00028 -0.00095 0.00001 0.00000 132 2S 0.00035 0.00030 0.00211 -0.00001 0.00000 133 2PX 0.00037 0.00010 0.00351 -0.00002 0.00000 134 2PY -0.00104 -0.00048 0.00149 -0.00001 0.00001 135 2PZ 0.00001 0.00001 -0.00001 0.00022 -0.00021 136 3S -0.00060 -0.00010 0.00478 -0.00002 0.00001 137 3PX -0.00051 0.00018 0.00214 -0.00001 0.00000 138 3PY -0.00107 -0.00002 0.00037 0.00000 0.00000 139 3PZ 0.00001 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 0.00000 0.00000 148 2PX 0.00111 0.00037 -0.00074 0.00000 -0.00001 149 2PY -0.00143 -0.00036 -0.00231 0.00002 0.00000 150 2PZ 0.00001 0.00001 0.00002 0.00013 -0.00049 151 3S -0.00042 0.00055 0.00023 0.00000 0.00000 152 3PX 0.00051 0.00028 -0.00031 0.00000 0.00000 153 3PY -0.00093 -0.00023 -0.00136 0.00001 0.00000 154 3PZ 0.00000 0.00001 0.00001 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 16 17 18 19 20 16 2 H 1S 0.21386 17 2S 0.13819 0.09939 18 3PX -0.00193 -0.00141 0.00011 19 3PY -0.00541 -0.00297 0.00001 0.00025 20 3PZ 0.00691 0.00352 -0.00005 -0.00018 0.00037 21 3 H 1S -0.02273 -0.03609 0.00029 0.00249 0.00426 22 2S -0.03609 -0.03172 0.00028 0.00280 0.00162 23 3PX 0.00031 0.00029 0.00008 -0.00006 -0.00002 24 3PY 0.00245 0.00278 -0.00006 -0.00001 -0.00009 25 3PZ -0.00429 -0.00165 0.00003 0.00009 -0.00034 26 4 H 1S -0.02165 -0.03525 0.00368 -0.00346 0.00048 27 2S -0.03404 -0.03037 0.00270 -0.00153 -0.00107 28 3PX -0.00010 0.00122 -0.00009 0.00018 -0.00010 29 3PY 0.00307 0.00102 0.00007 -0.00015 0.00023 30 3PZ -0.00391 -0.00283 0.00004 0.00013 -0.00005 31 5 C 1S -0.00742 -0.00682 0.00017 0.00007 0.00004 32 2S 0.01689 0.01755 -0.00032 -0.00019 0.00001 33 2PX 0.01547 0.03150 0.00018 0.00033 0.00000 34 2PY 0.02350 0.03521 0.00032 -0.00017 0.00001 35 2PZ -0.02216 -0.02696 0.00006 -0.00001 -0.00035 36 3S 0.03763 0.03078 -0.00075 -0.00067 0.00032 37 3PX 0.00401 0.01342 0.00017 0.00040 -0.00009 38 3PY 0.01145 0.01633 0.00017 -0.00019 -0.00009 39 3PZ -0.01392 -0.01231 0.00021 0.00007 -0.00035 40 4XX -0.00245 -0.00320 -0.00001 -0.00001 -0.00002 41 4YY -0.00059 -0.00036 -0.00001 -0.00001 -0.00001 42 4ZZ 0.00175 0.00234 0.00003 0.00002 0.00004 43 4XY -0.00247 -0.00268 -0.00006 0.00000 -0.00003 44 4XZ 0.00100 0.00061 0.00006 0.00001 0.00004 45 4YZ -0.00058 -0.00138 0.00001 0.00002 0.00002 46 6 H 1S 0.00524 0.00719 0.00010 -0.00003 -0.00006 47 2S -0.00063 0.00014 0.00016 0.00023 0.00011 48 3PX 0.00014 0.00040 0.00001 0.00001 0.00001 49 3PY 0.00002 0.00012 0.00001 0.00001 0.00001 50 3PZ -0.00048 -0.00070 0.00000 0.00000 0.00000 51 7 H 1S -0.01585 -0.02694 -0.00045 -0.00019 -0.00013 52 2S -0.02534 -0.02942 -0.00035 0.00009 -0.00038 53 3PX -0.00013 -0.00042 -0.00001 0.00000 0.00000 54 3PY 0.00019 -0.00001 -0.00001 -0.00001 0.00000 55 3PZ -0.00043 -0.00032 0.00001 0.00001 -0.00001 56 8 H 1S 0.00523 0.00775 -0.00003 0.00010 0.00002 57 2S -0.00067 0.00112 0.00024 0.00000 -0.00007 58 3PX -0.00009 0.00003 0.00002 -0.00001 0.00000 59 3PY 0.00045 0.00078 0.00001 0.00000 0.00000 60 3PZ -0.00020 -0.00029 -0.00001 0.00000 0.00000 61 9 C 1S 0.00374 0.00079 -0.00006 -0.00005 0.00028 62 2S -0.00846 -0.00366 0.00017 0.00042 -0.00032 63 2PX -0.00628 -0.00336 0.00015 0.00047 -0.00019 64 2PY -0.01566 -0.00124 0.00015 0.00032 -0.00069 65 2PZ -0.00134 -0.01064 0.00065 0.00089 0.00092 66 3S -0.01874 -0.01096 0.00022 0.00111 -0.00034 67 3PX 0.00101 0.00179 0.00010 0.00021 -0.00010 68 3PY -0.01070 -0.00230 0.00022 0.00023 -0.00048 69 3PZ 0.00211 -0.00349 0.00015 0.00042 0.00055 70 4XX 0.00085 -0.00014 -0.00001 -0.00007 0.00003 71 4YY -0.00052 -0.00072 -0.00003 -0.00002 -0.00001 72 4ZZ 0.00024 0.00107 0.00002 0.00005 0.00001 73 4XY 0.00078 0.00026 -0.00008 -0.00010 0.00000 74 4XZ -0.00076 -0.00075 -0.00006 -0.00002 -0.00003 75 4YZ -0.00124 -0.00158 0.00003 0.00004 0.00002 76 10 H 1S 0.00529 -0.00034 -0.00025 -0.00042 0.00016 77 2S 0.00710 0.00080 -0.00038 -0.00067 0.00003 78 3PX 0.00002 -0.00006 0.00000 0.00000 0.00000 79 3PY -0.00009 0.00002 0.00000 0.00000 0.00000 80 3PZ 0.00001 -0.00028 0.00001 0.00001 0.00002 81 11 H 1S -0.00395 0.00788 -0.00021 -0.00017 -0.00074 82 2S 0.00743 0.01372 -0.00031 -0.00032 -0.00028 83 3PX 0.00043 0.00025 0.00000 -0.00001 0.00002 84 3PY 0.00062 0.00037 0.00000 0.00000 0.00003 85 3PZ -0.00014 0.00026 0.00000 0.00000 -0.00002 86 12 H 1S -0.00128 -0.00384 0.00022 0.00030 0.00006 87 2S -0.00309 -0.00475 0.00034 0.00012 -0.00001 88 3PX -0.00010 0.00001 0.00001 -0.00001 0.00000 89 3PY -0.00029 -0.00015 0.00002 0.00001 -0.00001 90 3PZ -0.00017 -0.00031 0.00002 0.00001 0.00001 91 13 C 1S 0.00474 0.00124 -0.00009 -0.00018 0.00020 92 2S -0.00915 -0.00436 0.00031 0.00028 -0.00044 93 2PX -0.01355 -0.00853 0.00074 0.00024 -0.00056 94 2PY 0.00015 0.00498 -0.00091 0.00024 -0.00024 95 2PZ 0.00901 -0.00330 0.00080 -0.00059 0.00032 96 3S -0.02908 -0.01416 0.00153 0.00025 -0.00167 97 3PX -0.00045 0.00007 0.00004 0.00025 -0.00003 98 3PY 0.00433 0.00389 -0.00067 0.00019 0.00018 99 3PZ 0.01054 0.00215 0.00034 -0.00052 0.00023 100 4XX -0.00011 -0.00106 -0.00013 -0.00005 0.00005 101 4YY 0.00069 0.00088 0.00009 0.00002 0.00002 102 4ZZ 0.00011 0.00044 -0.00002 0.00001 -0.00002 103 4XY 0.00140 0.00087 -0.00008 -0.00001 0.00005 104 4XZ -0.00008 -0.00002 0.00002 0.00001 0.00000 105 4YZ -0.00099 -0.00160 0.00005 0.00001 0.00001 106 14 H 1S -0.00154 -0.00361 0.00037 0.00002 -0.00012 107 2S -0.00408 -0.00508 0.00029 0.00022 0.00002 108 3PX -0.00035 -0.00029 0.00001 0.00002 0.00001 109 3PY 0.00014 0.00025 -0.00002 0.00000 0.00000 110 3PZ 0.00014 -0.00002 0.00000 -0.00001 0.00002 111 15 H 1S -0.00386 0.00662 -0.00053 0.00042 -0.00039 112 2S 0.00893 0.01419 -0.00051 0.00002 -0.00004 113 3PX 0.00074 0.00055 0.00000 -0.00002 0.00002 114 3PY 0.00028 -0.00003 0.00001 -0.00001 0.00002 115 3PZ -0.00040 -0.00007 -0.00001 0.00002 -0.00002 116 16 N 1S 0.00727 0.00502 0.00056 0.00033 -0.00002 117 2S -0.01924 -0.01207 -0.00102 -0.00040 -0.00028 118 2PX -0.02534 -0.03330 -0.00360 -0.00175 -0.00018 119 2PY -0.02807 -0.04187 -0.00173 -0.00121 -0.00022 120 2PZ 0.02209 0.03449 -0.00020 -0.00027 -0.00012 121 3S -0.03636 -0.02061 -0.00134 0.00004 -0.00115 122 3PX -0.02440 -0.02256 -0.00204 -0.00071 -0.00077 123 3PY -0.01668 -0.02332 -0.00121 -0.00054 -0.00025 124 3PZ 0.00564 0.01442 0.00001 0.00009 -0.00014 125 4XX -0.00137 -0.00281 0.00010 -0.00020 0.00004 126 4YY 0.00275 0.00163 -0.00008 0.00008 0.00013 127 4ZZ 0.00062 0.00219 0.00003 0.00009 -0.00008 128 4XY 0.00407 0.00121 -0.00019 -0.00012 0.00028 129 4XZ -0.00547 -0.00345 0.00004 0.00020 -0.00007 130 4YZ -0.00524 -0.00459 0.00009 0.00016 -0.00004 131 17 C 1S -0.00217 -0.00098 0.00026 -0.00001 -0.00013 132 2S 0.00355 0.00145 -0.00040 -0.00004 0.00023 133 2PX 0.00455 0.00108 -0.00036 -0.00018 0.00024 134 2PY 0.00206 -0.00263 0.00005 -0.00021 0.00029 135 2PZ -0.00041 0.00495 -0.00024 0.00005 -0.00001 136 3S 0.01045 0.00262 -0.00104 -0.00013 0.00071 137 3PX 0.00983 0.00444 -0.00079 0.00002 0.00059 138 3PY 0.00339 0.00025 -0.00016 0.00001 0.00027 139 3PZ -0.00042 0.00341 -0.00020 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 0.00008 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 -0.00011 0.00000 -0.00002 -0.00002 0.00003 147 2S -0.00023 -0.00018 0.00009 0.00002 -0.00010 148 2PX -0.00120 0.00353 -0.00031 0.00025 -0.00016 149 2PY -0.00139 -0.00318 0.00043 -0.00005 0.00013 150 2PZ -0.00287 0.00615 -0.00041 0.00021 -0.00008 151 3S 0.00576 0.00199 -0.00022 0.00003 0.00024 152 3PX 0.00029 0.00258 -0.00022 0.00016 -0.00005 153 3PY 0.00020 -0.00161 0.00024 -0.00005 0.00014 154 3PZ -0.00215 0.00307 -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 -0.00003 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 21 22 23 24 25 21 3 H 1S 0.21387 22 2S 0.13823 0.09944 23 3PX -0.00191 -0.00140 0.00011 24 3PY -0.00548 -0.00301 0.00001 0.00026 25 3PZ -0.00685 -0.00349 0.00005 0.00018 0.00037 26 4 H 1S -0.02164 -0.03526 0.00368 -0.00347 -0.00043 27 2S -0.03404 -0.03038 0.00270 -0.00152 0.00109 28 3PX -0.00012 0.00121 -0.00009 0.00018 0.00010 29 3PY 0.00311 0.00105 0.00007 -0.00015 -0.00022 30 3PZ 0.00388 0.00283 -0.00004 -0.00013 -0.00004 31 5 C 1S 0.00375 0.00080 -0.00006 -0.00005 -0.00028 32 2S -0.00849 -0.00368 0.00017 0.00042 0.00032 33 2PX -0.00629 -0.00341 0.00015 0.00047 0.00019 34 2PY -0.01568 -0.00114 0.00014 0.00032 0.00070 35 2PZ 0.00150 0.01065 -0.00065 -0.00089 0.00092 36 3S -0.01877 -0.01097 0.00022 0.00112 0.00033 37 3PX 0.00103 0.00179 0.00010 0.00021 0.00010 38 3PY -0.01074 -0.00227 0.00022 0.00023 0.00049 39 3PZ -0.00199 0.00351 -0.00015 -0.00042 0.00055 40 4XX 0.00085 -0.00014 -0.00001 -0.00007 -0.00003 41 4YY -0.00049 -0.00068 -0.00003 -0.00002 0.00001 42 4ZZ 0.00021 0.00104 0.00002 0.00005 -0.00001 43 4XY 0.00079 0.00027 -0.00008 -0.00010 0.00000 44 4XZ 0.00075 0.00075 0.00006 0.00002 -0.00003 45 4YZ 0.00125 0.00161 -0.00003 -0.00004 0.00002 46 6 H 1S -0.00397 0.00788 -0.00022 -0.00016 0.00074 47 2S 0.00742 0.01372 -0.00032 -0.00031 0.00028 48 3PX 0.00043 0.00025 0.00000 -0.00001 -0.00002 49 3PY 0.00063 0.00036 0.00000 0.00000 -0.00003 50 3PZ 0.00013 -0.00026 0.00000 0.00000 -0.00002 51 7 H 1S 0.00532 -0.00032 -0.00025 -0.00043 -0.00015 52 2S 0.00714 0.00083 -0.00038 -0.00067 -0.00003 53 3PX 0.00002 -0.00006 0.00000 0.00000 0.00000 54 3PY -0.00009 0.00002 0.00000 0.00000 0.00001 55 3PZ 0.00000 0.00028 -0.00001 -0.00001 0.00002 56 8 H 1S -0.00129 -0.00386 0.00022 0.00030 -0.00007 57 2S -0.00311 -0.00477 0.00034 0.00012 0.00001 58 3PX -0.00010 0.00001 0.00001 -0.00001 0.00000 59 3PY -0.00029 -0.00015 0.00002 0.00001 0.00001 60 3PZ 0.00018 0.00031 -0.00002 -0.00001 0.00001 61 9 C 1S -0.00742 -0.00682 0.00017 0.00007 -0.00004 62 2S 0.01688 0.01754 -0.00032 -0.00019 -0.00001 63 2PX 0.01541 0.03143 0.00018 0.00033 -0.00001 64 2PY 0.02375 0.03550 0.00032 -0.00017 -0.00001 65 2PZ 0.02194 0.02666 -0.00006 0.00000 -0.00035 66 3S 0.03765 0.03079 -0.00075 -0.00067 -0.00032 67 3PX 0.00397 0.01339 0.00017 0.00040 0.00009 68 3PY 0.01161 0.01646 0.00017 -0.00019 0.00009 69 3PZ 0.01382 0.01217 -0.00021 -0.00007 -0.00035 70 4XX -0.00244 -0.00320 -0.00001 -0.00001 0.00002 71 4YY -0.00057 -0.00033 -0.00001 -0.00001 0.00001 72 4ZZ 0.00173 0.00231 0.00003 0.00002 -0.00004 73 4XY -0.00247 -0.00268 -0.00006 0.00000 0.00003 74 4XZ -0.00098 -0.00060 -0.00006 -0.00001 0.00003 75 4YZ 0.00060 0.00141 -0.00001 -0.00002 0.00001 76 10 H 1S -0.01584 -0.02693 -0.00045 -0.00018 0.00013 77 2S -0.02533 -0.02941 -0.00035 0.00010 0.00038 78 3PX -0.00013 -0.00042 -0.00001 0.00000 0.00000 79 3PY 0.00019 0.00000 -0.00001 -0.00001 0.00000 80 3PZ 0.00042 0.00032 -0.00001 -0.00001 -0.00001 81 11 H 1S 0.00522 0.00717 0.00010 -0.00003 0.00006 82 2S -0.00063 0.00013 0.00016 0.00023 -0.00011 83 3PX 0.00014 0.00040 0.00001 0.00001 -0.00001 84 3PY 0.00003 0.00013 0.00001 0.00001 -0.00001 85 3PZ 0.00048 0.00070 0.00000 0.00000 0.00000 86 12 H 1S 0.00521 0.00773 -0.00003 0.00010 -0.00002 87 2S -0.00068 0.00111 0.00024 0.00001 0.00007 88 3PX -0.00009 0.00003 0.00002 -0.00001 0.00000 89 3PY 0.00045 0.00078 0.00001 0.00000 0.00000 90 3PZ 0.00019 0.00028 0.00001 0.00000 0.00000 91 13 C 1S 0.00475 0.00124 -0.00008 -0.00018 -0.00020 92 2S -0.00917 -0.00438 0.00031 0.00029 0.00044 93 2PX -0.01357 -0.00853 0.00074 0.00024 0.00057 94 2PY 0.00002 0.00500 -0.00092 0.00025 0.00023 95 2PZ -0.00909 0.00317 -0.00079 0.00059 0.00031 96 3S -0.02907 -0.01416 0.00152 0.00026 0.00168 97 3PX -0.00052 0.00001 0.00004 0.00025 0.00003 98 3PY 0.00413 0.00381 -0.00067 0.00020 -0.00018 99 3PZ -0.01066 -0.00223 -0.00033 0.00052 0.00023 100 4XX -0.00010 -0.00106 -0.00013 -0.00005 -0.00005 101 4YY 0.00071 0.00091 0.00009 0.00002 -0.00002 102 4ZZ 0.00009 0.00041 -0.00002 0.00001 0.00002 103 4XY 0.00140 0.00087 -0.00008 -0.00001 -0.00005 104 4XZ 0.00006 0.00001 -0.00002 -0.00001 0.00000 105 4YZ 0.00098 0.00159 -0.00006 -0.00001 0.00001 106 14 H 1S -0.00388 0.00660 -0.00053 0.00043 0.00039 107 2S 0.00896 0.01421 -0.00051 0.00002 0.00003 108 3PX 0.00074 0.00056 0.00000 -0.00002 -0.00002 109 3PY 0.00028 -0.00003 0.00001 -0.00001 -0.00002 110 3PZ 0.00040 0.00008 0.00001 -0.00002 -0.00002 111 15 H 1S -0.00151 -0.00359 0.00037 0.00002 0.00012 112 2S -0.00405 -0.00506 0.00029 0.00022 -0.00002 113 3PX -0.00035 -0.00029 0.00002 0.00002 -0.00001 114 3PY 0.00014 0.00024 -0.00002 0.00000 0.00000 115 3PZ -0.00015 0.00001 0.00000 0.00001 0.00002 116 16 N 1S 0.00727 0.00503 0.00056 0.00033 0.00002 117 2S -0.01926 -0.01209 -0.00102 -0.00040 0.00028 118 2PX -0.02527 -0.03325 -0.00360 -0.00175 0.00019 119 2PY -0.02829 -0.04224 -0.00173 -0.00120 0.00023 120 2PZ -0.02185 -0.03411 0.00021 0.00028 -0.00012 121 3S -0.03643 -0.02068 -0.00134 0.00006 0.00115 122 3PX -0.02439 -0.02256 -0.00204 -0.00071 0.00077 123 3PY -0.01669 -0.02344 -0.00121 -0.00054 0.00025 124 3PZ -0.00549 -0.01421 0.00000 -0.00008 -0.00014 125 4XX -0.00139 -0.00282 0.00010 -0.00020 -0.00004 126 4YY 0.00285 0.00172 -0.00008 0.00007 -0.00013 127 4ZZ 0.00054 0.00212 0.00003 0.00009 0.00008 128 4XY 0.00412 0.00124 -0.00019 -0.00013 -0.00028 129 4XZ 0.00543 0.00343 -0.00004 -0.00020 -0.00006 130 4YZ 0.00523 0.00461 -0.00008 -0.00016 -0.00004 131 17 C 1S -0.00217 -0.00099 0.00026 0.00000 0.00014 132 2S 0.00356 0.00147 -0.00040 -0.00005 -0.00023 133 2PX 0.00456 0.00109 -0.00036 -0.00018 -0.00024 134 2PY 0.00207 -0.00269 0.00005 -0.00021 -0.00029 135 2PZ 0.00039 -0.00492 0.00024 -0.00005 0.00000 136 3S 0.01045 0.00263 -0.00104 -0.00014 -0.00071 137 3PX 0.00971 0.00436 -0.00079 0.00002 -0.00059 138 3PY 0.00335 0.00017 -0.00015 0.00001 -0.00027 139 3PZ 0.00038 -0.00342 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 -0.00020 0.00021 -0.00002 0.00001 0.00001 146 18 N 1S -0.00010 0.00000 -0.00002 -0.00002 -0.00003 147 2S -0.00023 -0.00017 0.00009 0.00002 0.00010 148 2PX -0.00121 0.00352 -0.00031 0.00026 0.00016 149 2PY -0.00135 -0.00326 0.00044 -0.00006 -0.00012 150 2PZ 0.00293 -0.00609 0.00040 -0.00021 -0.00008 151 3S 0.00565 0.00191 -0.00021 0.00003 -0.00024 152 3PX 0.00026 0.00256 -0.00022 0.00016 0.00004 153 3PY 0.00022 -0.00166 0.00024 -0.00006 -0.00014 154 3PZ 0.00217 -0.00304 0.00022 -0.00014 -0.00005 155 4XX -0.00017 0.00025 -0.00002 0.00002 0.00002 156 4YY -0.00007 -0.00026 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 26 27 28 29 30 26 4 H 1S 0.21330 27 2S 0.13582 0.09540 28 3PX -0.00763 -0.00425 0.00035 29 3PY 0.00480 0.00222 -0.00020 0.00025 30 3PZ -0.00004 -0.00002 0.00000 0.00000 0.00013 31 5 C 1S 0.00373 0.00088 -0.00020 0.00018 -0.00013 32 2S -0.00855 -0.00383 0.00053 -0.00019 -0.00009 33 2PX -0.01345 0.00194 0.00044 -0.00083 0.00032 34 2PY -0.00322 -0.00909 0.00066 0.00078 -0.00077 35 2PZ 0.00983 0.00563 -0.00054 -0.00015 0.00023 36 3S -0.01746 -0.01003 0.00098 -0.00024 -0.00062 37 3PX -0.00764 0.00083 0.00041 -0.00040 0.00029 38 3PY 0.00285 -0.00128 0.00021 0.00036 -0.00042 39 3PZ 0.00762 0.00483 -0.00032 -0.00003 0.00013 40 4XX 0.00174 0.00114 -0.00011 -0.00001 0.00005 41 4YY -0.00011 0.00009 -0.00003 -0.00003 0.00000 42 4ZZ -0.00109 -0.00104 0.00008 0.00005 -0.00004 43 4XY -0.00013 -0.00126 -0.00007 0.00000 0.00003 44 4XZ 0.00078 0.00087 0.00005 0.00006 -0.00001 45 4YZ 0.00030 0.00013 0.00000 0.00001 0.00002 46 6 H 1S -0.00142 -0.00307 0.00029 0.00017 -0.00015 47 2S -0.00341 -0.00437 0.00027 0.00019 0.00006 48 3PX -0.00017 0.00005 0.00000 0.00000 0.00002 49 3PY -0.00015 -0.00021 0.00001 0.00002 0.00000 50 3PZ 0.00026 0.00025 -0.00002 -0.00001 0.00000 51 7 H 1S 0.00541 -0.00085 -0.00049 0.00002 0.00015 52 2S 0.00576 -0.00066 -0.00065 -0.00015 0.00037 53 3PX -0.00007 0.00006 0.00000 -0.00001 0.00001 54 3PY 0.00002 -0.00025 0.00000 0.00001 -0.00001 55 3PZ 0.00008 0.00014 0.00000 -0.00001 0.00001 56 8 H 1S -0.00402 0.00739 0.00009 -0.00070 0.00038 57 2S 0.00695 0.01306 -0.00024 -0.00039 0.00024 58 3PX 0.00074 0.00030 -0.00002 0.00003 -0.00001 59 3PY 0.00009 0.00031 0.00000 -0.00001 0.00001 60 3PZ -0.00021 -0.00027 0.00000 0.00000 0.00000 61 9 C 1S 0.00373 0.00088 -0.00020 0.00018 0.00013 62 2S -0.00853 -0.00382 0.00053 -0.00019 0.00009 63 2PX -0.01339 0.00198 0.00044 -0.00083 -0.00030 64 2PY -0.00333 -0.00914 0.00066 0.00078 0.00077 65 2PZ -0.00981 -0.00551 0.00054 0.00014 0.00023 66 3S -0.01745 -0.01003 0.00098 -0.00023 0.00062 67 3PX -0.00760 0.00086 0.00041 -0.00040 -0.00028 68 3PY 0.00276 -0.00133 0.00022 0.00036 0.00042 69 3PZ -0.00768 -0.00481 0.00032 0.00002 0.00012 70 4XX 0.00174 0.00114 -0.00011 -0.00001 -0.00005 71 4YY -0.00011 0.00009 -0.00003 -0.00003 0.00000 72 4ZZ -0.00108 -0.00104 0.00008 0.00005 0.00004 73 4XY -0.00014 -0.00127 -0.00007 0.00000 -0.00003 74 4XZ -0.00077 -0.00085 -0.00005 -0.00006 -0.00001 75 4YZ -0.00031 -0.00015 0.00000 0.00000 0.00002 76 10 H 1S 0.00540 -0.00086 -0.00049 0.00002 -0.00015 77 2S 0.00575 -0.00066 -0.00065 -0.00016 -0.00037 78 3PX -0.00007 0.00006 0.00000 -0.00001 -0.00001 79 3PY 0.00002 -0.00025 0.00000 0.00001 0.00001 80 3PZ -0.00008 -0.00013 0.00000 0.00001 0.00001 81 11 H 1S -0.00142 -0.00306 0.00029 0.00017 0.00015 82 2S -0.00341 -0.00438 0.00027 0.00019 -0.00006 83 3PX -0.00017 0.00005 0.00000 -0.00001 -0.00002 84 3PY -0.00015 -0.00022 0.00001 0.00002 0.00000 85 3PZ -0.00026 -0.00024 0.00002 0.00001 0.00000 86 12 H 1S -0.00400 0.00740 0.00009 -0.00070 -0.00037 87 2S 0.00696 0.01305 -0.00024 -0.00039 -0.00023 88 3PX 0.00074 0.00030 -0.00002 0.00003 0.00001 89 3PY 0.00010 0.00031 0.00000 -0.00001 -0.00001 90 3PZ 0.00021 0.00026 0.00000 0.00000 0.00000 91 13 C 1S -0.00902 -0.01025 0.00011 0.00001 0.00000 92 2S 0.01837 0.02142 -0.00030 -0.00014 0.00000 93 2PX 0.03082 0.04425 0.00006 0.00011 0.00000 94 2PY -0.01333 -0.01249 0.00029 -0.00027 0.00000 95 2PZ 0.00013 0.00018 0.00000 0.00000 -0.00043 96 3S 0.05894 0.05277 -0.00120 0.00009 0.00000 97 3PX 0.00301 0.01074 0.00028 -0.00019 0.00000 98 3PY -0.01780 -0.01361 0.00046 -0.00026 0.00000 99 3PZ 0.00014 0.00014 0.00000 0.00000 -0.00045 100 4XX -0.00331 -0.00289 -0.00003 -0.00009 0.00000 101 4YY 0.00145 0.00134 0.00004 0.00007 0.00000 102 4ZZ 0.00010 -0.00022 0.00001 0.00001 0.00000 103 4XY -0.00220 -0.00324 -0.00001 -0.00002 0.00000 104 4XZ 0.00001 0.00002 0.00000 0.00000 0.00000 105 4YZ -0.00001 -0.00001 0.00000 0.00000 0.00002 106 14 H 1S 0.00541 0.00679 0.00004 -0.00003 -0.00011 107 2S -0.00127 -0.00114 0.00019 0.00010 0.00017 108 3PX 0.00028 0.00044 0.00001 0.00001 0.00002 109 3PY -0.00034 -0.00043 0.00000 0.00000 0.00001 110 3PZ -0.00036 -0.00050 0.00000 0.00001 0.00000 111 15 H 1S 0.00536 0.00668 0.00004 -0.00003 0.00011 112 2S -0.00131 -0.00121 0.00019 0.00010 -0.00017 113 3PX 0.00028 0.00044 0.00001 0.00001 -0.00002 114 3PY -0.00033 -0.00042 0.00000 0.00000 -0.00001 115 3PZ 0.00036 0.00051 0.00000 -0.00001 0.00000 116 16 N 1S 0.00787 0.00571 0.00057 0.00031 0.00000 117 2S -0.02047 -0.01358 -0.00076 -0.00082 0.00000 118 2PX -0.04041 -0.05886 -0.00312 -0.00207 0.00001 119 2PY 0.00274 0.00738 -0.00212 -0.00143 0.00000 120 2PZ -0.00007 -0.00013 0.00001 0.00000 -0.00037 121 3S -0.04090 -0.02429 -0.00019 -0.00177 0.00001 122 3PX -0.02551 -0.03163 -0.00157 -0.00169 0.00001 123 3PY -0.00966 -0.00287 -0.00080 -0.00108 0.00000 124 3PZ 0.00000 -0.00004 0.00000 0.00000 -0.00002 125 4XX 0.00914 0.00521 -0.00042 0.00017 0.00000 126 4YY -0.00460 -0.00247 0.00018 -0.00006 0.00000 127 4ZZ -0.00222 -0.00141 0.00021 -0.00001 0.00000 128 4XY -0.00367 -0.00511 -0.00006 0.00010 0.00000 129 4XZ 0.00004 0.00004 0.00000 0.00000 0.00021 130 4YZ 0.00001 0.00000 0.00000 0.00000 0.00014 131 17 C 1S 0.00513 0.00858 0.00010 0.00019 0.00000 132 2S -0.01073 -0.01620 -0.00016 -0.00030 0.00000 133 2PX -0.01540 -0.02266 -0.00037 -0.00034 0.00000 134 2PY -0.00615 -0.00612 0.00000 0.00031 0.00000 135 2PZ 0.00004 0.00002 0.00000 0.00000 0.00014 136 3S -0.03173 -0.03399 0.00012 -0.00048 0.00000 137 3PX -0.02132 -0.01931 0.00020 -0.00043 0.00000 138 3PY -0.00848 -0.00403 0.00028 0.00000 0.00000 139 3PZ 0.00006 0.00002 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 0.00040 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 0.00001 0.00001 0.00000 0.00000 -0.00001 146 18 N 1S -0.00067 -0.00031 -0.00001 0.00002 0.00000 147 2S 0.00255 0.00159 -0.00001 -0.00002 0.00000 148 2PX 0.00086 0.00140 0.00012 -0.00035 0.00000 149 2PY 0.01190 0.01520 0.00012 0.00053 0.00000 150 2PZ -0.00010 -0.00015 0.00000 0.00000 0.00028 151 3S -0.00863 -0.00639 0.00016 -0.00020 0.00000 152 3PX -0.00195 -0.00050 0.00012 -0.00024 0.00000 153 3PY 0.00686 0.00852 0.00003 0.00032 0.00000 154 3PZ -0.00006 -0.00009 0.00000 0.00000 0.00017 155 4XX 0.00011 -0.00007 0.00000 -0.00003 0.00000 156 4YY 0.00050 0.00055 0.00000 0.00004 0.00000 157 4ZZ 0.00001 -0.00009 -0.00001 0.00001 0.00000 158 4XY 0.00059 0.00077 0.00001 0.00002 0.00000 159 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00002 160 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00001 31 32 33 34 35 31 5 C 1S 2.05267 32 2S -0.05908 0.31530 33 2PX 0.00177 -0.00188 0.44341 34 2PY 0.01110 -0.01876 -0.00140 0.39330 35 2PZ -0.01493 0.02479 0.00499 0.06741 0.34143 36 3S -0.17876 0.28915 -0.01444 -0.05141 0.06709 37 3PX 0.00122 -0.00208 0.20961 -0.00137 0.00506 38 3PY 0.00116 -0.00471 0.00182 0.16515 0.05668 39 3PZ -0.00143 0.00602 0.00487 0.05545 0.11802 40 4XX -0.01417 -0.00749 -0.00496 -0.01871 -0.00114 41 4YY -0.01403 -0.00792 0.00373 0.00407 0.00109 42 4ZZ -0.01386 -0.00845 0.00197 0.01790 -0.00433 43 4XY 0.00002 -0.00015 -0.01952 0.00441 0.00059 44 4XZ -0.00004 0.00009 -0.00400 0.00058 0.00235 45 4YZ -0.00013 0.00057 0.00057 -0.00153 0.02262 46 6 H 1S -0.05841 0.11389 0.01844 0.17027 0.21191 47 2S -0.01064 0.03019 0.01283 0.12572 0.15334 48 3PX 0.00040 -0.00070 0.00749 -0.00057 -0.00056 49 3PY 0.00369 -0.00661 -0.00055 0.00207 -0.00442 50 3PZ 0.00437 -0.00818 -0.00071 -0.00682 -0.00526 51 7 H 1S -0.05907 0.11462 -0.24032 -0.12937 -0.01104 52 2S -0.00989 0.02843 -0.15996 -0.08640 -0.00968 53 3PX -0.00510 0.00942 -0.00407 -0.00646 -0.00013 54 3PY -0.00260 0.00491 -0.00731 0.00241 0.00119 55 3PZ -0.00039 0.00053 0.00135 0.00210 0.00545 56 8 H 1S -0.05865 0.11509 0.21174 -0.17074 -0.01490 57 2S -0.01118 0.03178 0.15262 -0.12120 -0.01281 58 3PX 0.00450 -0.00823 -0.00100 0.00702 0.00051 59 3PY -0.00352 0.00660 0.00817 -0.00028 0.00103 60 3PZ -0.00046 0.00064 -0.00097 0.00236 0.00554 61 9 C 1S -0.00335 0.00536 -0.00014 -0.00348 -0.01156 62 2S 0.00536 -0.01252 0.00054 0.00826 0.02656 63 2PX -0.00017 0.00058 -0.02263 0.00240 0.00028 64 2PY -0.00335 0.00796 0.00239 -0.00713 0.00529 65 2PZ 0.01160 -0.02665 -0.00048 -0.00457 0.05556 66 3S 0.01114 -0.01547 -0.00130 0.03549 0.05552 67 3PX -0.00071 0.00125 -0.02357 0.00436 -0.00066 68 3PY -0.00605 0.00992 0.00461 0.00750 0.00389 69 3PZ 0.00874 -0.01329 -0.00024 -0.00374 0.03202 70 4XX -0.00005 -0.00047 -0.00022 0.00047 0.00143 71 4YY -0.00007 -0.00053 -0.00024 -0.00279 0.00439 72 4ZZ -0.00123 0.00253 0.00017 0.00241 -0.00882 73 4XY -0.00003 0.00002 -0.00070 -0.00031 0.00030 74 4XZ 0.00014 -0.00032 0.00045 -0.00011 0.00065 75 4YZ 0.00123 -0.00283 -0.00017 -0.00020 0.00590 76 10 H 1S 0.00359 -0.00826 0.00757 0.00122 0.01392 77 2S 0.00042 -0.00325 -0.00321 -0.00402 0.00741 78 3PX 0.00017 -0.00043 0.00039 0.00018 0.00059 79 3PY 0.00021 -0.00025 0.00046 0.00020 0.00026 80 3PZ -0.00007 -0.00023 -0.00083 -0.00062 0.00086 81 11 H 1S -0.00743 0.01707 0.00098 0.00641 -0.03535 82 2S -0.00684 0.01770 0.00067 -0.00016 -0.05336 83 3PX -0.00001 0.00001 -0.00030 0.00004 0.00006 84 3PY -0.00015 0.00021 0.00004 -0.00005 0.00036 85 3PZ -0.00011 0.00031 0.00004 0.00036 0.00005 86 12 H 1S 0.00378 -0.00856 -0.00790 0.00309 0.01452 87 2S 0.00100 -0.00420 0.00574 -0.00665 0.00816 88 3PX -0.00014 0.00040 0.00021 -0.00021 -0.00053 89 3PY 0.00027 -0.00038 -0.00039 0.00030 0.00041 90 3PZ -0.00007 -0.00021 0.00079 -0.00088 0.00084 91 13 C 1S -0.00318 0.00456 -0.00732 0.00843 -0.00331 92 2S 0.00556 -0.01257 0.01644 -0.02323 0.00693 93 2PX 0.00408 -0.00861 0.00405 -0.03000 0.01504 94 2PY -0.00802 0.01895 -0.02432 0.02364 -0.03191 95 2PZ 0.00760 -0.01742 0.00507 -0.02578 0.00367 96 3S 0.00826 -0.00779 0.05425 -0.02390 0.00964 97 3PX 0.00157 -0.00359 0.01164 -0.03182 0.00032 98 3PY -0.00414 0.00519 -0.02427 0.00115 -0.02557 99 3PZ 0.01004 -0.01511 -0.00350 -0.01411 0.00637 100 4XX 0.00026 -0.00120 0.00029 -0.00330 0.00256 101 4YY -0.00043 0.00049 0.00000 0.00231 -0.00302 102 4ZZ -0.00101 0.00169 -0.00134 0.00264 -0.00102 103 4XY -0.00021 0.00037 0.00037 -0.00001 0.00013 104 4XZ -0.00039 0.00105 -0.00047 0.00307 -0.00358 105 4YZ 0.00114 -0.00256 0.00235 -0.00561 0.00508 106 14 H 1S 0.00340 -0.00726 0.00273 -0.01559 0.00180 107 2S -0.00017 -0.00177 0.00208 -0.00046 0.01225 108 3PX 0.00006 -0.00006 0.00003 0.00012 0.00048 109 3PY -0.00002 0.00039 -0.00021 0.00055 -0.00094 110 3PZ -0.00026 0.00025 -0.00005 0.00059 0.00086 111 15 H 1S -0.00625 0.01466 -0.00764 0.02596 -0.02158 112 2S -0.00543 0.01464 -0.01637 0.04158 -0.02532 113 3PX -0.00008 0.00013 0.00034 -0.00037 0.00011 114 3PY 0.00004 -0.00020 -0.00023 0.00005 0.00005 115 3PZ 0.00004 0.00008 0.00002 0.00018 -0.00033 116 16 N 1S 0.00658 -0.01090 -0.00163 -0.02955 0.04287 117 2S -0.00959 0.01521 0.00448 0.06571 -0.09381 118 2PX 0.00355 -0.00760 0.00347 -0.01159 0.01671 119 2PY 0.03125 -0.06349 -0.01284 -0.10923 0.15842 120 2PZ -0.04593 0.09312 0.01486 0.15987 -0.22887 121 3S 0.00586 -0.01507 -0.00476 0.08475 -0.13363 122 3PX 0.00130 -0.00288 0.01870 -0.00663 0.01212 123 3PY 0.01178 -0.02561 -0.01418 -0.05598 0.10106 124 3PZ -0.01862 0.03960 0.00650 0.10307 -0.13419 125 4XX 0.00264 -0.00514 -0.00211 -0.00503 0.00403 126 4YY -0.00039 0.00038 0.00098 -0.00994 -0.00324 127 4ZZ -0.00394 0.00684 0.00139 0.01129 0.00499 128 4XY -0.00040 0.00070 -0.00966 0.00054 -0.00092 129 4XZ 0.00062 -0.00112 0.01037 -0.00112 0.00112 130 4YZ 0.00526 -0.00952 -0.00100 0.00107 0.00894 131 17 C 1S -0.00143 0.00268 -0.00312 0.00147 -0.00228 132 2S 0.00261 -0.00566 0.01238 -0.00117 0.00613 133 2PX 0.00399 -0.00932 0.01445 -0.00385 0.00864 134 2PY -0.00287 0.00592 -0.01453 -0.00606 0.00232 135 2PZ 0.00272 -0.00781 0.01150 -0.00014 -0.00004 136 3S 0.00116 -0.00463 -0.01691 -0.01425 -0.00013 137 3PX 0.00421 -0.00996 0.00290 -0.02075 -0.00559 138 3PY -0.00150 0.00200 -0.00307 -0.01322 0.00103 139 3PZ -0.00049 -0.00092 0.00461 0.00061 -0.00150 140 4XX 0.00002 -0.00031 0.00070 -0.00136 0.00095 141 4YY -0.00019 0.00036 0.00013 0.00125 -0.00091 142 4ZZ -0.00047 0.00064 -0.00018 0.00075 0.00032 143 4XY 0.00032 -0.00047 0.00179 0.00098 -0.00032 144 4XZ -0.00012 0.00012 -0.00172 -0.00116 0.00030 145 4YZ 0.00016 -0.00053 0.00093 -0.00093 0.00065 146 18 N 1S -0.00028 -0.00038 -0.00163 -0.00043 0.00019 147 2S 0.00058 0.00105 0.00361 0.00259 -0.00031 148 2PX 0.00214 -0.00489 0.01342 0.00865 -0.00462 149 2PY -0.00398 0.00762 -0.01837 -0.00985 0.00138 150 2PZ 0.00176 -0.00553 0.01863 0.00859 -0.00352 151 3S 0.00246 -0.00394 0.01083 -0.01564 -0.00246 152 3PX 0.00115 -0.00332 0.01151 0.00164 -0.00263 153 3PY -0.00119 0.00243 -0.00980 -0.00905 0.00033 154 3PZ 0.00116 -0.00338 0.01103 0.00658 -0.00172 155 4XX 0.00025 -0.00052 0.00146 0.00092 -0.00007 156 4YY -0.00014 0.00049 -0.00161 -0.00026 -0.00003 157 4ZZ 0.00008 -0.00001 -0.00020 0.00022 0.00018 158 4XY -0.00015 0.00035 -0.00062 -0.00012 -0.00012 159 4XZ 0.00014 -0.00050 0.00092 0.00027 -0.00010 160 4YZ 0.00015 -0.00035 0.00094 0.00022 0.00001 36 37 38 39 40 36 3S 0.30475 37 3PX -0.00783 0.10064 38 3PY -0.01064 0.00118 0.07609 39 3PZ 0.01180 0.00301 0.03113 0.04598 40 4XX -0.00347 -0.00226 -0.00751 -0.00215 0.00136 41 4YY -0.00675 0.00176 0.00133 0.00067 0.00012 42 4ZZ -0.01028 0.00089 0.00684 0.00063 -0.00071 43 4XY -0.00009 -0.00943 0.00176 0.00042 0.00005 44 4XZ 0.00065 -0.00156 0.00040 0.00077 0.00000 45 4YZ 0.00484 0.00051 0.00175 0.00701 0.00024 46 6 H 1S 0.11613 0.00962 0.08791 0.08444 -0.00998 47 2S 0.03209 0.00709 0.06355 0.06227 -0.00629 48 3PX -0.00089 0.00356 -0.00025 -0.00018 -0.00005 49 3PY -0.00697 -0.00027 0.00041 -0.00129 0.00003 50 3PZ -0.00744 -0.00032 -0.00321 -0.00232 0.00051 51 7 H 1S 0.12460 -0.11405 -0.05365 -0.01688 0.00650 52 2S 0.03428 -0.07500 -0.03380 -0.01216 0.00576 53 3PX 0.00948 -0.00198 -0.00273 -0.00060 0.00013 54 3PY 0.00455 -0.00345 0.00118 0.00051 -0.00014 55 3PZ 0.00112 0.00063 0.00126 0.00201 -0.00010 56 8 H 1S 0.11591 0.10033 -0.06953 -0.01804 0.00312 57 2S 0.03324 0.07247 -0.04958 -0.01289 0.00340 58 3PX -0.00822 -0.00046 0.00288 0.00076 -0.00013 59 3PY 0.00594 0.00385 0.00004 0.00039 -0.00023 60 3PZ 0.00126 -0.00040 0.00142 0.00202 -0.00008 61 9 C 1S 0.01114 -0.00069 -0.00614 -0.00867 -0.00005 62 2S -0.01547 0.00124 0.01007 0.01317 -0.00047 63 2PX -0.00112 -0.02359 0.00461 0.00004 -0.00022 64 2PY 0.03486 0.00436 0.00750 0.00401 0.00045 65 2PZ -0.05595 0.00051 -0.00361 0.03202 -0.00144 66 3S -0.01038 0.00027 0.02157 0.02049 -0.00109 67 3PX 0.00033 -0.01652 0.00381 -0.00044 -0.00016 68 3PY 0.02136 0.00382 0.00838 0.00144 -0.00018 69 3PZ -0.02076 0.00033 -0.00139 0.01325 -0.00015 70 4XX -0.00109 -0.00016 -0.00017 0.00015 0.00006 71 4YY 0.00082 -0.00014 -0.00094 0.00126 0.00021 72 4ZZ 0.00094 0.00006 0.00044 -0.00222 -0.00032 73 4XY 0.00055 -0.00012 -0.00009 0.00008 0.00007 74 4XZ -0.00061 -0.00022 0.00004 0.00032 0.00002 75 4YZ -0.00473 0.00002 -0.00021 0.00333 -0.00007 76 10 H 1S -0.01577 0.00932 -0.00159 0.00511 0.00022 77 2S -0.00951 0.00215 -0.00325 0.00168 0.00067 78 3PX -0.00086 0.00025 0.00004 0.00030 -0.00002 79 3PY -0.00020 0.00049 0.00021 0.00017 0.00000 80 3PZ -0.00076 -0.00033 -0.00026 0.00041 0.00002 81 11 H 1S 0.03815 0.00097 0.00875 -0.01655 0.00028 82 2S 0.03205 0.00034 0.00199 -0.02289 0.00014 83 3PX -0.00005 -0.00038 0.00004 0.00002 -0.00001 84 3PY 0.00028 0.00005 -0.00003 0.00017 -0.00002 85 3PZ 0.00099 0.00006 0.00054 0.00004 -0.00001 86 12 H 1S -0.02056 -0.01008 0.00132 0.00536 -0.00025 87 2S -0.01275 -0.00134 -0.00396 0.00242 0.00018 88 3PX 0.00095 0.00016 -0.00005 -0.00025 0.00002 89 3PY -0.00050 -0.00040 0.00033 0.00025 -0.00001 90 3PZ -0.00073 0.00035 -0.00040 0.00042 0.00001 91 13 C 1S 0.01167 -0.00811 0.00770 -0.00024 -0.00092 92 2S -0.01719 0.01316 -0.01298 -0.00088 0.00161 93 2PX -0.00996 0.00663 -0.01766 0.00107 0.00067 94 2PY 0.03084 -0.01669 0.01358 -0.02030 -0.00177 95 2PZ -0.04380 -0.00336 -0.02128 0.00516 0.00124 96 3S -0.01026 0.02886 -0.00588 -0.00068 0.00134 97 3PX -0.00130 0.00738 -0.01339 -0.00600 0.00134 98 3PY 0.00597 -0.01275 -0.00123 -0.01217 -0.00036 99 3PZ -0.02535 -0.00466 -0.01062 0.00399 0.00086 100 4XX -0.00069 -0.00036 -0.00239 0.00127 0.00022 101 4YY -0.00139 0.00042 0.00098 -0.00044 -0.00020 102 4ZZ 0.00241 -0.00087 0.00175 -0.00080 -0.00016 103 4XY 0.00123 0.00000 0.00135 -0.00067 0.00014 104 4XZ -0.00029 -0.00031 0.00007 -0.00091 -0.00020 105 4YZ -0.00266 0.00108 -0.00275 0.00184 0.00029 106 14 H 1S -0.01786 -0.00028 -0.01120 -0.00180 0.00063 107 2S -0.00843 0.00017 -0.00257 0.00426 -0.00019 108 3PX -0.00018 0.00011 -0.00005 0.00015 -0.00002 109 3PY 0.00094 -0.00011 0.00044 -0.00039 -0.00004 110 3PZ 0.00038 -0.00006 0.00038 0.00052 -0.00002 111 15 H 1S 0.02722 -0.00025 0.01746 -0.01370 -0.00141 112 2S 0.02245 -0.00648 0.02366 -0.01166 -0.00218 113 3PX 0.00023 0.00021 -0.00005 -0.00008 0.00000 114 3PY -0.00060 -0.00032 -0.00004 0.00013 -0.00001 115 3PZ 0.00017 0.00012 0.00005 -0.00033 -0.00002 116 16 N 1S 0.02198 0.00051 -0.00015 0.00141 0.00303 117 2S -0.05451 -0.00079 0.00089 -0.00307 -0.00637 118 2PX -0.00482 -0.01442 -0.00001 0.00230 0.00279 119 2PY -0.02321 -0.00521 -0.04627 0.03895 0.00998 120 2PZ 0.03924 0.00264 0.04011 -0.07250 -0.01062 121 3S -0.09907 -0.00680 -0.00244 -0.00727 -0.00756 122 3PX -0.00129 -0.00075 0.00061 0.00201 0.00140 123 3PY 0.00106 -0.00664 -0.02427 0.02623 0.00519 124 3PZ 0.00514 0.00058 0.02547 -0.04108 -0.00635 125 4XX -0.00408 -0.00098 -0.00160 0.00086 0.00060 126 4YY 0.00136 0.00051 -0.00449 -0.00258 0.00038 127 4ZZ 0.00821 0.00073 0.00602 0.00211 -0.00069 128 4XY 0.00122 -0.00485 0.00012 -0.00051 0.00009 129 4XZ -0.00146 0.00551 -0.00038 0.00046 -0.00001 130 4YZ -0.00994 -0.00035 0.00074 0.00372 0.00019 131 17 C 1S 0.00295 -0.00304 0.00161 -0.00099 -0.00072 132 2S -0.00498 0.00633 -0.00119 0.00325 0.00111 133 2PX -0.02428 0.00988 0.00814 0.00533 0.00170 134 2PY 0.02634 -0.01507 -0.01816 0.00607 -0.00062 135 2PZ -0.00635 0.00448 0.01966 -0.00350 0.00057 136 3S -0.00168 -0.00946 -0.00716 -0.00038 0.00193 137 3PX -0.01510 0.00388 -0.00559 -0.00613 0.00181 138 3PY 0.01502 -0.00524 -0.01510 0.00072 0.00000 139 3PZ 0.00202 0.00199 0.01225 -0.00295 0.00026 140 4XX -0.00045 0.00051 -0.00125 0.00068 0.00002 141 4YY -0.00049 0.00020 0.00128 -0.00052 -0.00005 142 4ZZ 0.00091 -0.00026 0.00036 0.00014 -0.00008 143 4XY -0.00141 0.00117 0.00098 -0.00027 0.00000 144 4XZ -0.00071 -0.00100 -0.00166 0.00035 0.00004 145 4YZ -0.00099 0.00039 -0.00110 0.00040 0.00003 146 18 N 1S 0.00519 -0.00354 -0.00138 0.00007 0.00016 147 2S -0.01011 0.00715 0.00374 0.00018 -0.00049 148 2PX -0.00681 0.00834 0.00977 -0.00687 0.00049 149 2PY 0.03483 -0.01635 -0.02336 0.00277 -0.00075 150 2PZ 0.00009 0.00909 0.02679 -0.00547 0.00013 151 3S -0.01978 0.01288 -0.00327 -0.00257 0.00030 152 3PX -0.00427 0.00649 0.00398 -0.00421 0.00036 153 3PY 0.01679 -0.00856 -0.01432 0.00113 -0.00018 154 3PZ -0.00028 0.00550 0.01521 -0.00277 -0.00002 155 4XX -0.00099 0.00088 0.00125 -0.00040 0.00007 156 4YY 0.00214 -0.00138 -0.00125 0.00030 -0.00006 157 4ZZ 0.00013 -0.00027 0.00006 0.00023 -0.00001 158 4XY 0.00202 -0.00074 -0.00110 0.00000 -0.00005 159 4XZ -0.00024 0.00041 0.00165 -0.00031 0.00003 160 4YZ -0.00026 0.00045 0.00085 -0.00012 0.00001 41 42 43 44 45 41 4YY 0.00058 42 4ZZ 0.00028 0.00166 43 4XY -0.00013 0.00010 0.00114 44 4XZ -0.00001 -0.00003 -0.00001 0.00024 45 4YZ -0.00010 -0.00048 -0.00004 0.00016 0.00177 46 6 H 1S -0.00073 0.00229 0.00105 0.00136 0.01184 47 2S 0.00026 0.00348 0.00081 0.00103 0.00900 48 3PX 0.00007 0.00003 -0.00034 -0.00007 -0.00002 49 3PY 0.00014 0.00032 0.00005 -0.00002 -0.00030 50 3PZ 0.00010 -0.00007 -0.00004 -0.00003 -0.00022 51 7 H 1S -0.00560 -0.00973 0.00965 0.00161 0.00054 52 2S -0.00271 -0.00576 0.00701 0.00062 0.00034 53 3PX -0.00029 -0.00051 0.00011 0.00003 0.00004 54 3PY -0.00015 -0.00004 0.00035 0.00007 0.00002 55 3PZ 0.00004 -0.00001 -0.00004 0.00003 0.00034 56 8 H 1S -0.00206 -0.00950 -0.01166 -0.00173 0.00105 57 2S -0.00012 -0.00596 -0.00879 -0.00097 0.00058 58 3PX 0.00023 0.00048 0.00012 0.00002 -0.00003 59 3PY -0.00008 -0.00012 -0.00037 -0.00006 0.00005 60 3PZ 0.00001 -0.00001 0.00008 0.00005 0.00034 61 9 C 1S -0.00009 -0.00120 -0.00003 -0.00014 -0.00125 62 2S -0.00047 0.00247 0.00002 0.00032 0.00287 63 2PX -0.00023 0.00015 -0.00070 -0.00044 0.00017 64 2PY -0.00283 0.00250 -0.00031 0.00012 0.00033 65 2PZ -0.00424 0.00867 -0.00030 0.00062 0.00607 66 3S 0.00092 0.00084 0.00054 0.00060 0.00474 67 3PX -0.00014 0.00006 -0.00012 0.00022 -0.00002 68 3PY -0.00095 0.00045 -0.00009 -0.00004 0.00026 69 3PZ -0.00118 0.00215 -0.00008 0.00032 0.00338 70 4XX 0.00021 -0.00032 0.00007 -0.00002 0.00006 71 4YY 0.00010 -0.00028 -0.00005 0.00004 0.00022 72 4ZZ -0.00029 0.00062 0.00000 -0.00006 -0.00064 73 4XY -0.00005 0.00000 0.00027 -0.00015 0.00001 74 4XZ -0.00004 0.00006 0.00014 -0.00019 0.00006 75 4YZ -0.00022 0.00065 -0.00001 0.00006 0.00042 76 10 H 1S 0.00091 -0.00045 0.00103 -0.00003 0.00122 77 2S 0.00061 -0.00107 0.00136 -0.00041 0.00053 78 3PX 0.00004 0.00003 0.00000 0.00001 0.00006 79 3PY -0.00002 0.00005 0.00002 0.00000 0.00003 80 3PZ -0.00008 0.00009 0.00004 0.00001 0.00010 81 11 H 1S 0.00077 -0.00225 0.00001 -0.00029 -0.00314 82 2S 0.00037 -0.00174 -0.00007 -0.00040 -0.00421 83 3PX 0.00000 0.00001 -0.00003 0.00000 0.00001 84 3PY -0.00008 0.00008 -0.00001 0.00001 0.00004 85 3PZ -0.00002 0.00003 0.00000 0.00000 0.00001 86 12 H 1S 0.00110 -0.00048 -0.00076 0.00024 0.00138 87 2S 0.00108 -0.00122 -0.00138 0.00030 0.00058 88 3PX -0.00004 -0.00002 -0.00001 0.00000 -0.00006 89 3PY -0.00001 0.00006 -0.00002 0.00000 0.00005 90 3PZ -0.00006 0.00008 -0.00006 0.00000 0.00010 91 13 C 1S -0.00090 0.00042 0.00110 -0.00043 -0.00016 92 2S 0.00156 -0.00167 -0.00272 0.00103 0.00018 93 2PX 0.00324 -0.00248 -0.00391 0.00336 -0.00084 94 2PY -0.00348 0.00355 0.00511 -0.00358 0.00132 95 2PZ 0.00152 -0.00111 -0.00286 0.00040 -0.00005 96 3S 0.00038 -0.00187 -0.00399 0.00010 0.00191 97 3PX 0.00080 -0.00189 -0.00193 0.00088 0.00039 98 3PY -0.00130 0.00164 0.00243 -0.00114 -0.00064 99 3PZ 0.00068 -0.00039 -0.00123 0.00029 0.00045 100 4XX 0.00026 -0.00034 0.00005 -0.00008 -0.00007 101 4YY -0.00006 0.00032 -0.00018 0.00019 -0.00026 102 4ZZ -0.00023 0.00022 0.00028 -0.00016 0.00013 103 4XY -0.00029 -0.00005 0.00029 -0.00030 0.00034 104 4XZ 0.00010 0.00006 0.00006 -0.00003 -0.00034 105 4YZ -0.00001 -0.00012 -0.00024 0.00003 0.00046 106 14 H 1S -0.00013 0.00034 -0.00096 -0.00039 0.00133 107 2S -0.00058 0.00107 -0.00020 -0.00031 0.00175 108 3PX 0.00004 -0.00001 -0.00004 0.00005 0.00001 109 3PY -0.00007 0.00005 0.00010 -0.00004 -0.00003 110 3PZ 0.00000 -0.00002 0.00002 0.00002 0.00001 111 15 H 1S -0.00133 0.00172 0.00216 -0.00084 -0.00045 112 2S -0.00114 0.00230 0.00232 -0.00063 -0.00132 113 3PX 0.00003 -0.00003 -0.00008 0.00005 -0.00001 114 3PY -0.00002 0.00003 0.00001 -0.00002 0.00002 115 3PZ -0.00002 0.00005 0.00002 -0.00002 0.00002 116 16 N 1S -0.00040 -0.00428 -0.00046 0.00063 0.00584 117 2S 0.00145 0.01019 0.00103 -0.00144 -0.01313 118 2PX -0.00060 -0.00166 0.00976 -0.00959 0.00150 119 2PY 0.00919 -0.01629 -0.00065 0.00129 0.00687 120 2PZ 0.00391 0.00197 0.00149 -0.00198 -0.02071 121 3S 0.00246 0.01405 0.00182 -0.00181 -0.01774 122 3PX -0.00021 -0.00100 0.00489 -0.00581 0.00107 123 3PY 0.00529 -0.00955 0.00008 0.00084 0.00433 124 3PZ 0.00281 0.00187 0.00113 -0.00116 -0.01221 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 0.00005 0.00037 128 4XY -0.00018 0.00004 0.00078 -0.00017 -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 -0.00044 -0.00031 -0.00056 0.00039 133 2PX -0.00048 -0.00133 0.00024 -0.00106 0.00074 134 2PY 0.00015 -0.00011 0.00112 -0.00046 -0.00033 135 2PZ -0.00015 -0.00002 -0.00105 0.00013 -0.00017 136 3S -0.00043 -0.00122 0.00185 -0.00096 0.00012 137 3PX 0.00012 -0.00105 0.00005 -0.00045 0.00009 138 3PY 0.00057 -0.00051 -0.00012 0.00008 -0.00019 139 3PZ -0.00027 -0.00004 -0.00034 0.00005 -0.00018 140 4XX 0.00015 -0.00010 -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 -0.00023 -0.00029 0.00021 -0.00003 0.00003 147 2S 0.00041 0.00067 -0.00045 0.00008 -0.00008 148 2PX -0.00028 0.00055 -0.00070 0.00005 0.00026 149 2PY 0.00087 -0.00017 -0.00035 0.00119 -0.00075 150 2PZ -0.00030 0.00035 -0.00079 -0.00002 -0.00045 151 3S 0.00087 -0.00009 -0.00095 -0.00011 -0.00001 152 3PX -0.00008 0.00016 -0.00059 -0.00005 0.00021 153 3PY 0.00056 -0.00031 -0.00033 0.00073 -0.00044 154 3PZ -0.00013 0.00028 -0.00039 -0.00003 -0.00025 155 4XX -0.00005 0.00001 -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 46 47 48 49 50 46 6 H 1S 0.21393 47 2S 0.13894 0.10019 48 3PX -0.00045 -0.00023 0.00013 49 3PY -0.00387 -0.00170 0.00001 0.00021 50 3PZ -0.00810 -0.00455 0.00002 0.00018 0.00039 51 7 H 1S -0.02241 -0.03546 -0.00414 -0.00272 -0.00035 52 2S -0.03337 -0.02917 -0.00266 -0.00086 0.00110 53 3PX 0.00072 -0.00104 -0.00008 -0.00022 -0.00013 54 3PY 0.00293 0.00130 -0.00014 -0.00009 -0.00017 55 3PZ 0.00385 0.00276 0.00001 -0.00007 -0.00011 56 8 H 1S -0.02184 -0.03600 0.00358 -0.00347 -0.00037 57 2S -0.03457 -0.03133 0.00269 -0.00146 0.00110 58 3PX -0.00011 0.00130 -0.00001 0.00020 0.00010 59 3PY 0.00305 0.00107 0.00012 -0.00016 -0.00020 60 3PZ 0.00395 0.00282 -0.00003 -0.00007 -0.00011 61 9 C 1S -0.00743 -0.00685 -0.00001 -0.00015 0.00011 62 2S 0.01708 0.01771 0.00001 0.00021 -0.00031 63 2PX 0.00092 0.00057 -0.00030 0.00004 -0.00004 64 2PY 0.00682 0.00045 0.00004 -0.00005 -0.00036 65 2PZ 0.03527 0.05337 -0.00006 -0.00036 0.00006 66 3S 0.03814 0.03204 -0.00005 0.00027 -0.00099 67 3PX 0.00095 0.00031 -0.00038 0.00005 -0.00006 68 3PY 0.00894 0.00224 0.00005 -0.00004 -0.00054 69 3PZ 0.01645 0.02287 -0.00003 -0.00017 0.00005 70 4XX 0.00028 0.00014 -0.00001 -0.00002 0.00001 71 4YY 0.00083 0.00046 0.00000 -0.00008 0.00002 72 4ZZ -0.00231 -0.00182 0.00001 0.00008 -0.00003 73 4XY 0.00001 -0.00007 -0.00003 -0.00001 0.00000 74 4XZ 0.00029 0.00041 0.00000 -0.00001 0.00000 75 4YZ 0.00310 0.00419 -0.00001 -0.00004 0.00001 76 10 H 1S 0.00481 0.00663 0.00005 -0.00002 0.00005 77 2S 0.00001 0.00106 -0.00017 -0.00012 0.00014 78 3PX 0.00029 0.00040 0.00001 0.00000 0.00000 79 3PY 0.00021 0.00021 0.00001 0.00001 -0.00001 80 3PZ 0.00037 0.00068 -0.00001 -0.00001 0.00001 81 11 H 1S -0.01585 -0.02650 0.00006 0.00041 -0.00028 82 2S -0.02649 -0.03186 0.00007 0.00047 0.00007 83 3PX 0.00006 0.00007 0.00000 0.00000 0.00000 84 3PY 0.00042 0.00047 0.00000 -0.00001 -0.00001 85 3PZ 0.00028 -0.00007 0.00000 0.00001 -0.00002 86 12 H 1S 0.00548 0.00770 -0.00008 0.00000 0.00004 87 2S -0.00050 0.00101 0.00016 -0.00015 0.00018 88 3PX -0.00026 -0.00040 0.00000 -0.00001 0.00000 89 3PY 0.00026 0.00029 0.00000 0.00001 0.00000 90 3PZ 0.00033 0.00064 0.00001 -0.00002 0.00001 91 13 C 1S 0.00318 0.00051 0.00007 -0.00019 -0.00018 92 2S -0.00977 -0.00449 0.00012 0.00015 0.00059 93 2PX -0.00951 -0.00538 0.00019 -0.00023 0.00062 94 2PY 0.00550 0.00880 -0.00070 0.00076 -0.00064 95 2PZ -0.01222 0.00129 -0.00028 0.00082 0.00041 96 3S -0.00407 -0.00264 0.00074 0.00000 0.00044 97 3PX -0.01267 -0.00712 0.00024 -0.00011 0.00063 98 3PY -0.00874 -0.00289 -0.00049 0.00045 0.00008 99 3PZ -0.00631 0.00171 -0.00024 0.00046 0.00038 100 4XX -0.00091 -0.00091 0.00001 -0.00006 0.00007 101 4YY -0.00034 -0.00016 0.00001 0.00003 -0.00002 102 4ZZ 0.00141 0.00107 -0.00004 0.00002 -0.00008 103 4XY 0.00056 0.00044 -0.00001 0.00000 -0.00001 104 4XZ -0.00062 -0.00065 -0.00001 0.00006 -0.00005 105 4YZ 0.00024 0.00142 0.00003 -0.00001 0.00008 106 14 H 1S -0.00315 0.00697 -0.00030 0.00065 0.00013 107 2S 0.00967 0.01404 -0.00018 0.00033 -0.00032 108 3PX 0.00025 0.00025 0.00000 0.00000 -0.00001 109 3PY -0.00015 -0.00030 0.00001 -0.00001 0.00000 110 3PZ 0.00064 0.00024 0.00001 -0.00003 -0.00002 111 15 H 1S 0.00435 -0.00079 -0.00011 0.00004 -0.00040 112 2S 0.00707 0.00039 -0.00026 0.00019 -0.00064 113 3PX -0.00006 -0.00011 0.00001 -0.00001 0.00000 114 3PY 0.00006 0.00026 -0.00001 0.00001 0.00000 115 3PZ 0.00003 0.00015 -0.00001 0.00001 0.00000 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 -0.00030 -0.00012 -0.00029 -0.00021 0.00028 119 2PY 0.00036 -0.00341 -0.00019 -0.00175 0.00223 120 2PZ -0.04388 -0.06341 0.00021 0.00213 -0.00270 121 3S -0.04407 -0.02393 -0.00004 0.00199 0.00015 122 3PX 0.00224 0.00132 0.00007 -0.00019 0.00007 123 3PY 0.01100 0.00363 -0.00026 -0.00128 0.00078 124 3PZ -0.02754 -0.03511 0.00011 0.00168 -0.00138 125 4XX -0.00221 -0.00135 -0.00003 0.00000 0.00020 126 4YY -0.00484 -0.00305 0.00003 -0.00001 0.00019 127 4ZZ 0.00947 0.00562 -0.00001 -0.00010 -0.00044 128 4XY -0.00028 -0.00013 -0.00016 0.00002 -0.00001 129 4XZ 0.00025 0.00051 0.00020 -0.00001 0.00002 130 4YZ 0.00226 0.00426 -0.00001 0.00011 0.00012 131 17 C 1S 0.00063 -0.00047 0.00011 -0.00005 -0.00001 132 2S 0.00026 0.00076 0.00011 -0.00005 0.00005 133 2PX -0.00058 -0.00263 0.00023 -0.00017 0.00025 134 2PY -0.00048 -0.00321 -0.00020 -0.00007 -0.00011 135 2PZ -0.00323 -0.00530 0.00021 -0.00019 0.00040 136 3S -0.00837 -0.00549 -0.00029 -0.00009 0.00036 137 3PX -0.01396 -0.00703 0.00003 0.00009 0.00068 138 3PY -0.00452 -0.00343 -0.00003 -0.00006 0.00013 139 3PZ -0.00135 -0.00394 0.00011 -0.00021 0.00017 140 4XX -0.00033 -0.00042 0.00001 -0.00002 0.00002 141 4YY 0.00034 0.00033 -0.00001 0.00002 -0.00002 142 4ZZ 0.00069 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 -0.00027 0.00005 -0.00002 -0.00002 147 2S 0.00112 0.00091 -0.00008 0.00003 0.00001 148 2PX 0.00085 0.00507 0.00017 0.00019 -0.00005 149 2PY -0.00216 -0.00217 -0.00022 -0.00009 -0.00012 150 2PZ -0.00134 -0.00634 0.00041 -0.00031 0.00032 151 3S -0.00848 -0.00507 0.00002 0.00005 0.00052 152 3PX -0.00077 0.00200 0.00016 0.00011 0.00004 153 3PY -0.00348 -0.00263 -0.00010 -0.00004 0.00005 154 3PZ -0.00004 -0.00290 0.00025 -0.00015 0.00015 155 4XX 0.00027 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 -0.00041 0.00002 -0.00002 0.00003 160 4YZ -0.00004 -0.00015 0.00002 -0.00001 0.00001 51 52 53 54 55 51 7 H 1S 0.21228 52 2S 0.12712 0.08876 53 3PX 0.00748 0.00347 0.00042 54 3PY 0.00496 0.00270 0.00017 0.00022 55 3PZ -0.00120 -0.00101 -0.00002 0.00000 0.00010 56 8 H 1S -0.02168 -0.03184 0.00404 -0.00279 0.00000 57 2S -0.03441 -0.02733 0.00136 -0.00281 -0.00006 58 3PX -0.00454 -0.00182 -0.00034 -0.00007 0.00002 59 3PY -0.00205 -0.00239 0.00012 -0.00003 0.00004 60 3PZ 0.00008 -0.00003 0.00000 0.00005 0.00009 61 9 C 1S 0.00359 0.00042 0.00017 0.00021 0.00007 62 2S -0.00828 -0.00326 -0.00043 -0.00025 0.00024 63 2PX 0.00759 -0.00322 0.00039 0.00047 0.00083 64 2PY 0.00106 -0.00410 0.00018 0.00021 0.00063 65 2PZ -0.01393 -0.00736 -0.00059 -0.00026 0.00085 66 3S -0.01574 -0.00949 -0.00086 -0.00019 0.00076 67 3PX 0.00932 0.00212 0.00025 0.00049 0.00032 68 3PY -0.00165 -0.00327 0.00004 0.00021 0.00027 69 3PZ -0.00505 -0.00162 -0.00030 -0.00016 0.00041 70 4XX 0.00022 0.00067 -0.00002 0.00000 -0.00002 71 4YY 0.00088 0.00060 0.00004 -0.00002 0.00008 72 4ZZ -0.00042 -0.00106 0.00003 0.00005 -0.00009 73 4XY 0.00104 0.00137 0.00000 0.00002 -0.00004 74 4XZ 0.00001 0.00040 -0.00001 0.00000 0.00001 75 4YZ -0.00123 -0.00055 -0.00006 -0.00003 0.00010 76 10 H 1S -0.00334 0.00623 -0.00039 -0.00033 -0.00053 77 2S 0.00622 0.01243 -0.00010 0.00003 -0.00051 78 3PX -0.00039 -0.00010 -0.00001 -0.00002 -0.00001 79 3PY -0.00032 0.00004 -0.00002 -0.00001 -0.00001 80 3PZ 0.00053 0.00051 0.00001 0.00001 0.00000 81 11 H 1S 0.00481 0.00000 0.00029 0.00021 -0.00037 82 2S 0.00664 0.00106 0.00040 0.00021 -0.00068 83 3PX 0.00005 -0.00017 0.00001 0.00001 0.00001 84 3PY -0.00002 -0.00012 0.00000 0.00001 0.00001 85 3PZ -0.00005 -0.00013 0.00000 0.00001 0.00001 86 12 H 1S -0.00147 -0.00255 -0.00004 -0.00007 0.00033 87 2S -0.00391 -0.00429 0.00006 -0.00027 0.00024 88 3PX 0.00008 -0.00006 0.00001 0.00001 0.00000 89 3PY -0.00012 -0.00018 -0.00001 0.00000 0.00002 90 3PZ -0.00032 -0.00021 0.00000 -0.00002 0.00001 91 13 C 1S 0.00369 0.00092 0.00031 0.00002 -0.00004 92 2S -0.00742 -0.00267 -0.00029 -0.00049 0.00012 93 2PX -0.00168 -0.00288 0.00058 -0.00071 0.00037 94 2PY 0.01591 0.01182 0.00052 0.00080 -0.00035 95 2PZ -0.00400 -0.00641 -0.00008 -0.00048 0.00009 96 3S -0.02647 -0.01334 -0.00041 -0.00109 0.00038 97 3PX 0.00140 0.00203 0.00028 -0.00043 -0.00011 98 3PY 0.01582 0.01117 0.00037 0.00048 -0.00046 99 3PZ -0.00099 -0.00248 -0.00015 -0.00027 0.00010 100 4XX 0.00076 0.00000 0.00004 -0.00007 0.00005 101 4YY -0.00096 -0.00062 -0.00004 0.00004 -0.00006 102 4ZZ 0.00070 0.00063 0.00002 0.00007 -0.00002 103 4XY 0.00078 0.00170 -0.00006 0.00006 -0.00006 104 4XZ -0.00042 -0.00103 0.00000 0.00001 -0.00005 105 4YZ -0.00066 -0.00071 0.00001 -0.00013 0.00008 106 14 H 1S -0.00073 -0.00138 0.00004 -0.00022 0.00009 107 2S -0.00266 -0.00334 -0.00001 -0.00006 0.00024 108 3PX -0.00016 -0.00015 0.00000 -0.00001 0.00001 109 3PY 0.00017 0.00017 0.00000 0.00001 -0.00002 110 3PZ -0.00003 -0.00008 0.00000 0.00001 0.00001 111 15 H 1S 0.00333 0.00654 -0.00001 0.00061 -0.00031 112 2S 0.00270 0.00494 -0.00019 0.00089 -0.00038 113 3PX -0.00011 -0.00006 0.00001 0.00000 0.00000 114 3PY 0.00003 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00004 0.00005 0.00000 0.00000 0.00000 116 16 N 1S 0.00702 0.00611 -0.00005 -0.00034 0.00049 117 2S -0.01909 -0.01484 -0.00022 0.00044 -0.00089 118 2PX 0.02270 0.04084 -0.00016 0.00025 -0.00014 119 2PY 0.02930 0.03537 0.00030 -0.00157 0.00198 120 2PZ -0.02239 -0.02797 0.00006 0.00188 -0.00322 121 3S -0.03219 -0.02292 -0.00111 0.00001 -0.00124 122 3PX 0.00462 0.01781 -0.00018 -0.00010 0.00006 123 3PY 0.02195 0.01988 0.00053 -0.00066 0.00137 124 3PZ -0.02016 -0.01948 -0.00049 0.00090 -0.00188 125 4XX 0.00153 0.00255 -0.00007 -0.00006 0.00000 126 4YY 0.00246 0.00136 0.00016 -0.00009 -0.00008 127 4ZZ -0.00216 -0.00300 0.00001 0.00016 0.00013 128 4XY 0.00598 0.00451 0.00009 0.00019 -0.00008 129 4XZ -0.00537 -0.00276 -0.00011 -0.00020 0.00003 130 4YZ -0.00316 -0.00057 -0.00027 -0.00012 0.00013 131 17 C 1S 0.00056 0.00106 0.00031 0.00000 0.00001 132 2S -0.00531 -0.00528 -0.00073 0.00005 -0.00009 133 2PX -0.00295 0.01675 -0.00098 0.00033 -0.00054 134 2PY 0.00551 -0.02295 0.00120 -0.00079 0.00103 135 2PZ -0.00538 0.01515 -0.00083 0.00055 -0.00012 136 3S 0.01719 0.01113 -0.00022 0.00041 -0.00045 137 3PX 0.00574 0.01451 -0.00042 0.00015 -0.00062 138 3PY 0.00262 -0.01350 0.00073 -0.00058 0.00054 139 3PZ -0.00077 0.01005 -0.00037 0.00040 -0.00010 140 4XX -0.00057 -0.00094 0.00004 -0.00006 0.00006 141 4YY 0.00002 0.00128 -0.00003 0.00005 -0.00005 142 4ZZ 0.00001 -0.00020 0.00003 0.00000 0.00002 143 4XY -0.00108 0.00061 -0.00008 0.00002 -0.00003 144 4XZ 0.00105 -0.00033 0.00006 -0.00001 0.00001 145 4YZ -0.00056 -0.00091 0.00001 -0.00005 0.00001 146 18 N 1S 0.00149 -0.00512 -0.00009 -0.00008 -0.00001 147 2S -0.00380 0.00981 0.00016 0.00015 0.00003 148 2PX -0.00664 0.00027 -0.00118 0.00044 -0.00065 149 2PY 0.00659 -0.03242 0.00132 -0.00085 0.00107 150 2PZ -0.01004 0.01486 -0.00102 0.00059 -0.00018 151 3S -0.00372 0.01798 0.00033 -0.00007 -0.00007 152 3PX -0.00522 -0.00050 -0.00063 0.00013 -0.00033 153 3PY 0.00406 -0.01673 0.00071 -0.00050 0.00054 154 3PZ -0.00664 0.00728 -0.00060 0.00030 -0.00009 155 4XX -0.00065 0.00037 -0.00013 0.00005 -0.00007 156 4YY 0.00062 -0.00183 0.00009 -0.00005 0.00007 157 4ZZ 0.00004 -0.00017 0.00000 -0.00001 0.00001 158 4XY 0.00005 -0.00214 0.00005 -0.00004 0.00005 159 4XZ -0.00046 0.00114 -0.00006 0.00004 -0.00001 160 4YZ -0.00055 0.00037 -0.00004 0.00001 0.00000 56 57 58 59 60 56 8 H 1S 0.21361 57 2S 0.13663 0.09660 58 3PX -0.00626 -0.00316 0.00033 59 3PY 0.00634 0.00350 -0.00019 0.00029 60 3PZ -0.00122 -0.00101 0.00002 0.00000 0.00010 61 9 C 1S 0.00378 0.00100 -0.00014 0.00027 0.00006 62 2S -0.00855 -0.00419 0.00040 -0.00037 0.00021 63 2PX -0.00788 0.00576 0.00021 -0.00040 -0.00079 64 2PY 0.00293 -0.00674 -0.00020 0.00031 0.00088 65 2PZ -0.01456 -0.00805 0.00053 -0.00041 0.00084 66 3S -0.02057 -0.01277 0.00095 -0.00050 0.00074 67 3PX -0.01007 -0.00133 0.00016 -0.00041 -0.00035 68 3PY 0.00127 -0.00399 -0.00005 0.00033 0.00040 69 3PZ -0.00540 -0.00237 0.00025 -0.00025 0.00042 70 4XX -0.00024 0.00018 0.00002 -0.00001 -0.00001 71 4YY 0.00107 0.00107 -0.00003 -0.00001 0.00006 72 4ZZ -0.00046 -0.00121 -0.00002 0.00006 -0.00009 73 4XY -0.00075 -0.00139 -0.00001 -0.00002 0.00006 74 4XZ -0.00023 -0.00028 0.00000 0.00000 0.00000 75 4YZ -0.00140 -0.00061 0.00006 -0.00005 0.00010 76 10 H 1S -0.00146 -0.00391 0.00008 -0.00012 0.00032 77 2S -0.00254 -0.00428 -0.00006 -0.00018 0.00021 78 3PX -0.00004 0.00006 0.00001 -0.00001 0.00000 79 3PY -0.00007 -0.00027 0.00001 0.00000 0.00002 80 3PZ -0.00033 -0.00024 0.00000 -0.00002 0.00001 81 11 H 1S 0.00547 -0.00051 -0.00026 0.00026 -0.00034 82 2S 0.00769 0.00100 -0.00040 0.00028 -0.00065 83 3PX -0.00008 0.00016 0.00000 0.00000 -0.00001 84 3PY 0.00000 -0.00015 -0.00001 0.00001 0.00002 85 3PZ -0.00004 -0.00018 0.00000 0.00000 0.00001 86 12 H 1S -0.00400 0.00800 0.00029 -0.00038 -0.00060 87 2S 0.00800 0.01418 0.00001 0.00004 -0.00051 88 3PX 0.00029 0.00001 -0.00001 0.00002 0.00001 89 3PY -0.00037 0.00004 0.00002 -0.00002 -0.00001 90 3PZ 0.00060 0.00051 -0.00001 0.00001 0.00000 91 13 C 1S -0.00752 -0.00666 -0.00009 -0.00010 0.00015 92 2S 0.01794 0.01840 -0.00001 0.00021 -0.00034 93 2PX 0.02169 0.02676 -0.00032 0.00008 -0.00005 94 2PY -0.02813 -0.03877 0.00012 -0.00024 -0.00025 95 2PZ 0.01232 0.02039 0.00000 -0.00036 0.00015 96 3S 0.03622 0.03146 -0.00008 0.00110 -0.00057 97 3PX 0.02054 0.01816 -0.00045 0.00015 -0.00025 98 3PY -0.01520 -0.01791 -0.00006 -0.00045 -0.00024 99 3PZ 0.00134 0.00751 0.00017 -0.00043 0.00013 100 4XX 0.00126 0.00127 -0.00004 -0.00003 0.00004 101 4YY -0.00045 0.00006 0.00003 0.00002 -0.00003 102 4ZZ -0.00184 -0.00235 0.00001 0.00000 0.00001 103 4XY -0.00057 -0.00127 0.00000 0.00000 0.00000 104 4XZ -0.00107 -0.00109 0.00003 0.00001 -0.00005 105 4YZ 0.00256 0.00224 -0.00003 -0.00001 0.00007 106 14 H 1S 0.00487 0.00440 0.00003 -0.00013 0.00001 107 2S -0.00111 -0.00258 0.00010 -0.00002 0.00032 108 3PX 0.00007 0.00015 0.00000 0.00000 0.00001 109 3PY -0.00042 -0.00063 0.00000 0.00000 -0.00001 110 3PZ -0.00014 -0.00005 0.00000 0.00000 0.00002 111 15 H 1S -0.01397 -0.01955 0.00016 0.00021 -0.00042 112 2S -0.02354 -0.02408 0.00038 0.00000 -0.00028 113 3PX 0.00052 0.00053 -0.00001 0.00001 0.00000 114 3PY -0.00024 -0.00007 0.00001 -0.00001 0.00001 115 3PZ -0.00014 -0.00031 0.00001 0.00000 -0.00001 116 16 N 1S 0.00813 0.00612 -0.00003 -0.00036 0.00054 117 2S -0.02074 -0.01446 0.00034 0.00044 -0.00099 118 2PX -0.01603 -0.02591 -0.00016 -0.00044 0.00040 119 2PY 0.03013 0.04372 -0.00039 -0.00144 0.00185 120 2PZ -0.02136 -0.02761 0.00021 0.00197 -0.00326 121 3S -0.04436 -0.02672 0.00132 -0.00041 -0.00140 122 3PX -0.00077 -0.00883 -0.00016 0.00009 0.00018 123 3PY 0.01495 0.02077 -0.00041 -0.00075 0.00132 124 3PZ -0.02272 -0.02123 0.00067 0.00078 -0.00192 125 4XX -0.00037 0.00114 0.00007 -0.00012 0.00002 126 4YY 0.00472 0.00318 -0.00019 0.00001 -0.00010 127 4ZZ -0.00188 -0.00302 0.00002 0.00017 0.00014 128 4XY -0.00543 -0.00502 0.00000 -0.00019 0.00005 129 4XZ 0.00474 0.00311 -0.00002 0.00017 0.00001 130 4YZ -0.00434 -0.00140 0.00026 -0.00021 0.00013 131 17 C 1S -0.00088 -0.00002 -0.00014 0.00010 -0.00001 132 2S 0.00407 0.00282 0.00019 0.00003 0.00004 133 2PX 0.00465 0.00758 0.00001 0.00014 0.00001 134 2PY -0.00416 -0.00923 -0.00021 -0.00018 0.00010 135 2PZ 0.00516 0.01414 -0.00003 0.00014 0.00004 136 3S -0.00591 -0.00610 -0.00012 -0.00053 0.00009 137 3PX 0.00604 0.00611 -0.00014 -0.00026 -0.00016 138 3PY 0.00471 0.00061 -0.00025 -0.00009 0.00000 139 3PZ 0.00260 0.00661 -0.00009 0.00012 -0.00001 140 4XX 0.00121 0.00126 -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 0.00004 -0.00007 0.00003 0.00002 -0.00001 144 4XZ -0.00021 -0.00026 -0.00001 -0.00004 0.00001 145 4YZ 0.00067 0.00045 0.00000 0.00000 0.00001 146 18 N 1S -0.00061 -0.00045 0.00002 0.00003 0.00000 147 2S 0.00076 0.00061 -0.00002 -0.00004 0.00001 148 2PX 0.00155 0.00263 0.00039 0.00013 -0.00009 149 2PY -0.00015 -0.00456 -0.00017 -0.00021 0.00008 150 2PZ 0.00490 0.01257 0.00001 0.00034 -0.00003 151 3S 0.01000 0.00841 -0.00029 -0.00009 -0.00014 152 3PX 0.00388 0.00373 0.00016 0.00013 -0.00009 153 3PY 0.00128 -0.00078 -0.00012 -0.00014 0.00002 154 3PZ 0.00206 0.00620 0.00005 0.00019 -0.00002 155 4XX 0.00018 0.00040 0.00004 0.00002 0.00000 156 4YY -0.00049 -0.00068 -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 0.00029 0.00091 0.00000 0.00001 0.00000 160 4YZ 0.00030 0.00057 0.00000 0.00001 0.00000 61 62 63 64 65 61 9 C 1S 2.05266 62 2S -0.05908 0.31529 63 2PX 0.00173 -0.00183 0.44340 64 2PY 0.01127 -0.01903 -0.00135 0.39175 65 2PZ 0.01481 -0.02457 -0.00478 -0.06798 0.34299 66 3S -0.17871 0.28907 -0.01427 -0.05221 -0.06653 67 3PX 0.00123 -0.00207 0.20964 -0.00133 -0.00485 68 3PY 0.00119 -0.00479 0.00183 0.16385 -0.05722 69 3PZ 0.00144 -0.00599 -0.00470 -0.05601 0.11932 70 4XX -0.01417 -0.00750 -0.00502 -0.01867 0.00133 71 4YY -0.01402 -0.00793 0.00374 0.00408 -0.00067 72 4ZZ -0.01387 -0.00843 0.00200 0.01791 0.00368 73 4XY 0.00002 -0.00015 -0.01947 0.00441 -0.00072 74 4XZ 0.00003 -0.00009 0.00419 -0.00071 0.00237 75 4YZ 0.00013 -0.00058 -0.00069 0.00198 0.02266 76 10 H 1S -0.05906 0.11460 -0.24042 -0.12910 0.01194 77 2S -0.00988 0.02843 -0.16010 -0.08618 0.01030 78 3PX -0.00511 0.00942 -0.00407 -0.00645 0.00018 79 3PY -0.00260 0.00490 -0.00732 0.00238 -0.00118 80 3PZ 0.00041 -0.00056 -0.00129 -0.00208 0.00548 81 11 H 1S -0.05841 0.11389 0.01905 0.16778 -0.21382 82 2S -0.01064 0.03018 0.01327 0.12395 -0.15474 83 3PX 0.00041 -0.00072 0.00749 -0.00059 0.00060 84 3PY 0.00364 -0.00651 -0.00055 0.00220 0.00434 85 3PZ -0.00441 0.00826 0.00075 0.00673 -0.00538 86 12 H 1S -0.05865 0.11508 0.21157 -0.17070 0.01735 87 2S -0.01118 0.03177 0.15250 -0.12114 0.01457 88 3PX 0.00449 -0.00822 -0.00099 0.00702 -0.00060 89 3PY -0.00352 0.00660 0.00818 -0.00032 -0.00095 90 3PZ 0.00051 -0.00074 0.00086 -0.00228 0.00558 91 13 C 1S -0.00318 0.00456 -0.00732 0.00848 0.00320 92 2S 0.00556 -0.01257 0.01646 -0.02329 -0.00666 93 2PX 0.00409 -0.00866 0.00410 -0.03020 -0.01470 94 2PY -0.00811 0.01913 -0.02441 0.02431 0.03163 95 2PZ -0.00750 0.01720 -0.00479 0.02552 0.00299 96 3S 0.00824 -0.00772 0.05417 -0.02417 -0.00908 97 3PX 0.00159 -0.00365 0.01165 -0.03179 -0.00001 98 3PY -0.00425 0.00531 -0.02420 0.00166 0.02549 99 3PZ -0.01001 0.01509 0.00378 0.01424 0.00587 100 4XX 0.00026 -0.00119 0.00029 -0.00331 -0.00251 101 4YY -0.00046 0.00055 -0.00006 0.00246 0.00309 102 4ZZ -0.00098 0.00164 -0.00129 0.00252 0.00087 103 4XY -0.00020 0.00036 0.00038 -0.00005 -0.00017 104 4XZ 0.00040 -0.00106 0.00047 -0.00312 -0.00355 105 4YZ -0.00115 0.00258 -0.00238 0.00566 0.00498 106 14 H 1S -0.00625 0.01466 -0.00769 0.02619 0.02127 107 2S -0.00543 0.01464 -0.01643 0.04182 0.02485 108 3PX -0.00008 0.00013 0.00034 -0.00037 -0.00010 109 3PY 0.00004 -0.00020 -0.00023 0.00005 -0.00006 110 3PZ -0.00004 -0.00008 -0.00001 -0.00018 -0.00033 111 15 H 1S 0.00341 -0.00730 0.00276 -0.01564 -0.00167 112 2S -0.00017 -0.00178 0.00212 -0.00059 -0.01232 113 3PX 0.00006 -0.00006 0.00003 0.00012 -0.00048 114 3PY -0.00001 0.00039 -0.00021 0.00055 0.00095 115 3PZ 0.00026 -0.00025 0.00005 -0.00059 0.00085 116 16 N 1S 0.00659 -0.01091 -0.00156 -0.03005 -0.04254 117 2S -0.00961 0.01524 0.00430 0.06680 0.09309 118 2PX 0.00344 -0.00740 0.00354 -0.01143 -0.01606 119 2PY 0.03178 -0.06458 -0.01268 -0.11283 -0.15973 120 2PZ 0.04559 -0.09245 -0.01427 -0.16123 -0.22527 121 3S 0.00584 -0.01505 -0.00492 0.08631 0.13259 122 3PX 0.00126 -0.00278 0.01871 -0.00657 -0.01168 123 3PY 0.01201 -0.02611 -0.01399 -0.05831 -0.10191 124 3PZ 0.01850 -0.03935 -0.00607 -0.10397 -0.13185 125 4XX 0.00264 -0.00515 -0.00207 -0.00508 -0.00398 126 4YY -0.00050 0.00057 0.00099 -0.00991 0.00354 127 4ZZ -0.00384 0.00665 0.00134 0.01125 -0.00529 128 4XY -0.00040 0.00070 -0.00979 0.00056 0.00089 129 4XZ -0.00060 0.00109 -0.01027 0.00108 0.00108 130 4YZ -0.00531 0.00961 0.00097 -0.00069 0.00884 131 17 C 1S -0.00142 0.00266 -0.00312 0.00147 0.00224 132 2S 0.00259 -0.00562 0.01235 -0.00120 -0.00605 133 2PX 0.00396 -0.00924 0.01444 -0.00389 -0.00853 134 2PY -0.00289 0.00599 -0.01461 -0.00602 -0.00226 135 2PZ -0.00268 0.00772 -0.01133 0.00022 0.00001 136 3S 0.00114 -0.00462 -0.01685 -0.01408 0.00023 137 3PX 0.00422 -0.01000 0.00287 -0.02059 0.00570 138 3PY -0.00147 0.00195 -0.00311 -0.01319 -0.00096 139 3PZ 0.00052 0.00088 -0.00455 -0.00045 -0.00147 140 4XX 0.00003 -0.00032 0.00071 -0.00136 -0.00093 141 4YY -0.00020 0.00037 0.00011 0.00128 0.00091 142 4ZZ -0.00047 0.00063 -0.00016 0.00072 -0.00034 143 4XY 0.00032 -0.00047 0.00180 0.00100 0.00032 144 4XZ 0.00011 -0.00011 0.00169 0.00116 0.00028 145 4YZ -0.00017 0.00054 -0.00093 0.00093 0.00062 146 18 N 1S -0.00028 -0.00038 -0.00162 -0.00043 -0.00019 147 2S 0.00057 0.00106 0.00358 0.00258 0.00028 148 2PX 0.00212 -0.00487 0.01333 0.00865 0.00454 149 2PY -0.00397 0.00762 -0.01850 -0.00997 -0.00138 150 2PZ -0.00169 0.00539 -0.01838 -0.00854 -0.00340 151 3S 0.00249 -0.00400 0.01076 -0.01559 0.00256 152 3PX 0.00115 -0.00332 0.01143 0.00164 0.00261 153 3PY -0.00118 0.00242 -0.00988 -0.00913 -0.00031 154 3PZ -0.00114 0.00333 -0.01089 -0.00651 -0.00164 155 4XX 0.00024 -0.00051 0.00145 0.00092 0.00006 156 4YY -0.00014 0.00050 -0.00162 -0.00026 0.00003 157 4ZZ 0.00009 -0.00001 -0.00018 0.00023 -0.00019 158 4XY -0.00015 0.00036 -0.00063 -0.00012 0.00012 159 4XZ -0.00014 0.00049 -0.00091 -0.00027 -0.00010 160 4YZ -0.00015 0.00034 -0.00092 -0.00022 0.00001 66 67 68 69 70 66 3S 0.30463 67 3PX -0.00779 0.10067 68 3PY -0.01080 0.00118 0.07536 69 3PZ -0.01170 -0.00290 -0.03148 0.04671 70 4XX -0.00347 -0.00229 -0.00748 0.00223 0.00136 71 4YY -0.00684 0.00176 0.00128 -0.00053 0.00012 72 4ZZ -0.01018 0.00092 0.00687 -0.00085 -0.00071 73 4XY -0.00009 -0.00941 0.00176 -0.00047 0.00005 74 4XZ -0.00063 0.00166 -0.00045 0.00080 0.00000 75 4YZ -0.00488 -0.00056 -0.00160 0.00703 -0.00025 76 10 H 1S 0.12457 -0.11413 -0.05338 0.01723 0.00652 77 2S 0.03429 -0.07509 -0.03361 0.01238 0.00577 78 3PX 0.00948 -0.00198 -0.00271 0.00062 0.00013 79 3PY 0.00454 -0.00346 0.00116 -0.00051 -0.00014 80 3PZ -0.00115 -0.00061 -0.00126 0.00203 0.00010 81 11 H 1S 0.11609 0.00986 0.08692 -0.08545 -0.00997 82 2S 0.03207 0.00726 0.06284 -0.06300 -0.00629 83 3PX -0.00091 0.00356 -0.00026 0.00019 -0.00005 84 3PY -0.00688 -0.00027 0.00046 0.00126 0.00002 85 3PZ 0.00752 0.00034 0.00317 -0.00237 -0.00051 86 12 H 1S 0.11593 0.10025 -0.06941 0.01907 0.00310 87 2S 0.03326 0.07242 -0.04950 0.01364 0.00338 88 3PX -0.00821 -0.00045 0.00287 -0.00080 -0.00013 89 3PY 0.00593 0.00385 0.00001 -0.00036 -0.00023 90 3PZ -0.00135 0.00035 -0.00139 0.00204 0.00008 91 13 C 1S 0.01167 -0.00811 0.00772 0.00013 -0.00092 92 2S -0.01718 0.01317 -0.01296 0.00104 0.00161 93 2PX -0.00994 0.00662 -0.01766 -0.00085 0.00068 94 2PY 0.03140 -0.01672 0.01409 0.02017 -0.00180 95 2PZ 0.04341 0.00357 0.02112 0.00469 -0.00122 96 3S -0.01019 0.02883 -0.00596 0.00088 0.00134 97 3PX -0.00134 0.00736 -0.01331 0.00614 0.00134 98 3PY 0.00625 -0.01269 -0.00093 0.01217 -0.00037 99 3PZ 0.02531 0.00482 0.01069 0.00372 -0.00086 100 4XX -0.00069 -0.00036 -0.00239 -0.00124 0.00022 101 4YY -0.00133 0.00040 0.00104 0.00046 -0.00020 102 4ZZ 0.00235 -0.00085 0.00169 0.00074 -0.00015 103 4XY 0.00124 0.00000 0.00136 0.00064 0.00014 104 4XZ 0.00027 0.00031 -0.00010 -0.00091 0.00020 105 4YZ 0.00272 -0.00111 0.00278 0.00181 -0.00029 106 14 H 1S 0.02724 -0.00028 0.01759 0.01352 -0.00142 107 2S 0.02247 -0.00650 0.02376 0.01141 -0.00218 108 3PX 0.00023 0.00021 -0.00005 0.00008 0.00000 109 3PY -0.00060 -0.00033 -0.00004 -0.00013 -0.00001 110 3PZ -0.00016 -0.00011 -0.00005 -0.00033 0.00002 111 15 H 1S -0.01785 -0.00030 -0.01116 0.00190 0.00063 112 2S -0.00839 0.00015 -0.00259 -0.00427 -0.00019 113 3PX -0.00017 0.00011 -0.00005 -0.00015 -0.00002 114 3PY 0.00093 -0.00011 0.00044 0.00039 -0.00004 115 3PZ -0.00039 0.00006 -0.00038 0.00052 0.00002 116 16 N 1S 0.02196 0.00050 -0.00018 -0.00141 0.00303 117 2S -0.05449 -0.00078 0.00094 0.00307 -0.00637 118 2PX -0.00468 -0.01444 0.00003 -0.00215 0.00273 119 2PY -0.02365 -0.00515 -0.04714 -0.03921 0.01010 120 2PZ -0.03898 -0.00249 -0.04038 -0.07161 0.01051 121 3S -0.09908 -0.00675 -0.00231 0.00726 -0.00757 122 3PX -0.00125 -0.00077 0.00061 -0.00190 0.00137 123 3PY 0.00098 -0.00657 -0.02484 -0.02640 0.00526 124 3PZ -0.00517 -0.00044 -0.02566 -0.04048 0.00629 125 4XX -0.00409 -0.00095 -0.00161 -0.00084 0.00060 126 4YY 0.00157 0.00051 -0.00447 0.00271 0.00038 127 4ZZ 0.00801 0.00071 0.00601 -0.00225 -0.00069 128 4XY 0.00121 -0.00492 0.00013 0.00050 0.00009 129 4XZ 0.00141 -0.00546 0.00036 0.00044 0.00001 130 4YZ 0.01003 0.00034 -0.00056 0.00366 -0.00020 131 17 C 1S 0.00290 -0.00303 0.00160 0.00096 -0.00072 132 2S -0.00493 0.00632 -0.00120 -0.00321 0.00111 133 2PX -0.02424 0.00992 0.00802 -0.00539 0.00169 134 2PY 0.02629 -0.01507 -0.01839 -0.00595 -0.00063 135 2PZ 0.00604 -0.00440 -0.01944 -0.00321 -0.00056 136 3S -0.00170 -0.00943 -0.00708 0.00042 0.00192 137 3PX -0.01512 0.00385 -0.00551 0.00615 0.00180 138 3PY 0.01489 -0.00526 -0.01521 -0.00063 0.00000 139 3PZ -0.00221 -0.00198 -0.01207 -0.00281 -0.00026 140 4XX -0.00045 0.00052 -0.00125 -0.00067 0.00002 141 4YY -0.00046 0.00019 0.00130 0.00052 -0.00005 142 4ZZ 0.00089 -0.00026 0.00033 -0.00015 -0.00008 143 4XY -0.00139 0.00117 0.00101 0.00027 0.00000 144 4XZ 0.00073 0.00099 0.00165 0.00033 -0.00004 145 4YZ 0.00100 -0.00039 0.00109 0.00037 -0.00003 146 18 N 1S 0.00516 -0.00353 -0.00136 -0.00007 0.00015 147 2S -0.01005 0.00713 0.00371 -0.00020 -0.00048 148 2PX -0.00670 0.00825 0.00982 0.00678 0.00049 149 2PY 0.03471 -0.01643 -0.02363 -0.00263 -0.00075 150 2PZ -0.00054 -0.00898 -0.02653 -0.00515 -0.00012 151 3S -0.01978 0.01284 -0.00328 0.00261 0.00030 152 3PX -0.00423 0.00643 0.00401 0.00418 0.00035 153 3PY 0.01672 -0.00861 -0.01447 -0.00104 -0.00017 154 3PZ 0.00006 -0.00545 -0.01505 -0.00260 0.00003 155 4XX -0.00098 0.00088 0.00125 0.00039 0.00007 156 4YY 0.00213 -0.00139 -0.00127 -0.00029 -0.00006 157 4ZZ 0.00012 -0.00026 0.00008 -0.00023 -0.00001 158 4XY 0.00202 -0.00075 -0.00111 0.00001 -0.00005 159 4XZ 0.00021 -0.00041 -0.00164 -0.00029 -0.00003 160 4YZ 0.00022 -0.00043 -0.00083 -0.00011 -0.00001 71 72 73 74 75 71 4YY 0.00059 72 4ZZ 0.00029 0.00165 73 4XY -0.00013 0.00010 0.00114 74 4XZ 0.00002 0.00002 0.00000 0.00024 75 4YZ 0.00013 0.00046 0.00004 0.00016 0.00178 76 10 H 1S -0.00562 -0.00972 0.00962 -0.00167 -0.00057 77 2S -0.00272 -0.00576 0.00701 -0.00066 -0.00036 78 3PX -0.00029 -0.00051 0.00011 -0.00003 -0.00004 79 3PY -0.00016 -0.00004 0.00035 -0.00007 -0.00002 80 3PZ -0.00003 0.00000 0.00004 0.00003 0.00034 81 11 H 1S -0.00098 0.00253 0.00107 -0.00142 -0.01179 82 2S 0.00007 0.00366 0.00082 -0.00107 -0.00895 83 3PX 0.00007 0.00003 -0.00034 0.00007 0.00002 84 3PY 0.00015 0.00031 0.00005 0.00002 0.00030 85 3PZ -0.00011 0.00007 0.00004 -0.00003 -0.00022 86 12 H 1S -0.00206 -0.00947 -0.01164 0.00189 -0.00118 87 2S -0.00011 -0.00595 -0.00878 0.00109 -0.00068 88 3PX 0.00023 0.00048 0.00012 -0.00002 0.00004 89 3PY -0.00008 -0.00012 -0.00037 0.00007 -0.00004 90 3PZ 0.00000 0.00000 -0.00007 0.00005 0.00034 91 13 C 1S -0.00090 0.00042 0.00110 0.00041 0.00018 92 2S 0.00156 -0.00167 -0.00274 -0.00099 -0.00023 93 2PX 0.00326 -0.00251 -0.00395 -0.00330 0.00076 94 2PY -0.00353 0.00360 0.00519 0.00351 -0.00122 95 2PZ -0.00148 0.00107 0.00280 0.00031 0.00001 96 3S 0.00035 -0.00184 -0.00399 -0.00004 -0.00194 97 3PX 0.00080 -0.00189 -0.00194 -0.00085 -0.00043 98 3PY -0.00130 0.00164 0.00245 0.00111 0.00068 99 3PZ -0.00066 0.00037 0.00120 0.00026 0.00046 100 4XX 0.00026 -0.00034 0.00005 0.00008 0.00006 101 4YY -0.00006 0.00031 -0.00017 -0.00018 0.00028 102 4ZZ -0.00023 0.00022 0.00028 0.00016 -0.00014 103 4XY -0.00030 -0.00004 0.00030 0.00029 -0.00034 104 4XZ -0.00011 -0.00005 -0.00006 -0.00003 -0.00033 105 4YZ 0.00001 0.00011 0.00025 0.00003 0.00046 106 14 H 1S -0.00132 0.00171 0.00217 0.00081 0.00049 107 2S -0.00112 0.00228 0.00233 0.00059 0.00137 108 3PX 0.00003 -0.00003 -0.00008 -0.00005 0.00001 109 3PY -0.00002 0.00003 0.00001 0.00002 -0.00002 110 3PZ 0.00002 -0.00005 -0.00002 -0.00002 0.00002 111 15 H 1S -0.00016 0.00036 -0.00096 0.00040 -0.00133 112 2S -0.00062 0.00111 -0.00019 0.00031 -0.00173 113 3PX 0.00004 -0.00001 -0.00004 -0.00005 -0.00001 114 3PY -0.00007 0.00005 0.00010 0.00004 0.00004 115 3PZ 0.00000 0.00002 -0.00002 0.00002 0.00001 116 16 N 1S -0.00052 -0.00417 -0.00045 -0.00060 -0.00589 117 2S 0.00171 0.00994 0.00102 0.00139 0.01325 118 2PX -0.00063 -0.00159 0.00987 0.00949 -0.00145 119 2PY 0.00901 -0.01618 -0.00067 -0.00124 -0.00743 120 2PZ -0.00442 -0.00138 -0.00144 -0.00191 -0.02060 121 3S 0.00281 0.01370 0.00180 0.00174 0.01788 122 3PX -0.00022 -0.00095 0.00496 0.00576 -0.00105 123 3PY 0.00517 -0.00949 0.00007 -0.00082 -0.00466 124 3PZ -0.00311 -0.00152 -0.00111 -0.00111 -0.01215 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 0.00004 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 0.00057 -0.00039 133 2PX -0.00050 -0.00131 0.00026 0.00107 -0.00075 134 2PY 0.00016 -0.00011 0.00113 0.00044 0.00033 135 2PZ 0.00014 0.00002 0.00103 0.00012 -0.00018 136 3S -0.00043 -0.00120 0.00186 0.00095 -0.00012 137 3PX 0.00013 -0.00104 0.00006 0.00046 -0.00011 138 3PY 0.00057 -0.00051 -0.00012 -0.00008 0.00017 139 3PZ 0.00025 0.00005 0.00034 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 0.00022 0.00003 -0.00003 147 2S 0.00041 0.00067 -0.00045 -0.00008 0.00008 148 2PX -0.00028 0.00056 -0.00069 -0.00004 -0.00025 149 2PY 0.00088 -0.00020 -0.00036 -0.00119 0.00073 150 2PZ 0.00028 -0.00034 0.00079 -0.00001 -0.00047 151 3S 0.00088 -0.00009 -0.00095 0.00012 -0.00001 152 3PX -0.00008 0.00016 -0.00058 0.00006 -0.00021 153 3PY 0.00057 -0.00033 -0.00034 -0.00073 0.00042 154 3PZ 0.00012 -0.00028 0.00039 -0.00002 -0.00026 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 76 77 78 79 80 76 10 H 1S 0.21227 77 2S 0.12716 0.08879 78 3PX 0.00747 0.00347 0.00042 79 3PY 0.00498 0.00271 0.00017 0.00022 80 3PZ 0.00116 0.00099 0.00002 0.00000 0.00010 81 11 H 1S -0.02240 -0.03337 0.00073 0.00288 -0.00389 82 2S -0.03546 -0.02918 -0.00104 0.00127 -0.00278 83 3PX -0.00414 -0.00266 -0.00008 -0.00014 -0.00001 84 3PY -0.00272 -0.00087 -0.00022 -0.00009 0.00007 85 3PZ 0.00037 -0.00110 0.00014 0.00017 -0.00011 86 12 H 1S -0.02166 -0.03187 0.00404 -0.00280 0.00004 87 2S -0.03441 -0.02736 0.00136 -0.00281 0.00009 88 3PX -0.00454 -0.00183 -0.00034 -0.00007 -0.00002 89 3PY -0.00204 -0.00239 0.00012 -0.00003 -0.00004 90 3PZ -0.00007 0.00005 0.00000 -0.00005 0.00009 91 13 C 1S 0.00368 0.00092 0.00031 0.00002 0.00004 92 2S -0.00743 -0.00268 -0.00029 -0.00049 -0.00012 93 2PX -0.00172 -0.00294 0.00058 -0.00072 -0.00037 94 2PY 0.01594 0.01186 0.00051 0.00081 0.00034 95 2PZ 0.00381 0.00628 0.00008 0.00047 0.00008 96 3S -0.02636 -0.01329 -0.00041 -0.00109 -0.00037 97 3PX 0.00135 0.00198 0.00027 -0.00044 0.00011 98 3PY 0.01576 0.01115 0.00037 0.00049 0.00046 99 3PZ 0.00079 0.00233 0.00014 0.00027 0.00009 100 4XX 0.00075 0.00000 0.00004 -0.00007 -0.00005 101 4YY -0.00095 -0.00061 -0.00004 0.00004 0.00006 102 4ZZ 0.00069 0.00061 0.00002 0.00007 0.00001 103 4XY 0.00078 0.00171 -0.00006 0.00006 0.00005 104 4XZ 0.00042 0.00101 0.00000 -0.00001 -0.00005 105 4YZ 0.00069 0.00073 -0.00001 0.00013 0.00008 106 14 H 1S 0.00334 0.00653 -0.00001 0.00061 0.00030 107 2S 0.00273 0.00496 -0.00019 0.00089 0.00037 108 3PX -0.00011 -0.00006 0.00001 0.00000 0.00000 109 3PY 0.00003 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00004 -0.00005 0.00000 0.00000 0.00000 111 15 H 1S -0.00075 -0.00142 0.00004 -0.00022 -0.00009 112 2S -0.00267 -0.00338 -0.00001 -0.00006 -0.00025 113 3PX -0.00016 -0.00016 0.00000 -0.00001 -0.00001 114 3PY 0.00017 0.00017 0.00000 0.00001 0.00002 115 3PZ 0.00003 0.00007 0.00000 -0.00001 0.00001 116 16 N 1S 0.00702 0.00611 -0.00005 -0.00034 -0.00049 117 2S -0.01909 -0.01483 -0.00022 0.00045 0.00088 118 2PX 0.02266 0.04075 -0.00015 0.00026 0.00014 119 2PY 0.02954 0.03567 0.00030 -0.00161 -0.00199 120 2PZ 0.02211 0.02764 -0.00006 -0.00190 -0.00317 121 3S -0.03224 -0.02292 -0.00112 0.00003 0.00123 122 3PX 0.00460 0.01776 -0.00018 -0.00010 -0.00006 123 3PY 0.02214 0.02008 0.00053 -0.00068 -0.00138 124 3PZ 0.01993 0.01929 0.00048 -0.00091 -0.00185 125 4XX 0.00152 0.00254 -0.00007 -0.00006 0.00000 126 4YY 0.00252 0.00137 0.00016 -0.00009 0.00008 127 4ZZ -0.00219 -0.00299 0.00001 0.00016 -0.00014 128 4XY 0.00603 0.00454 0.00009 0.00019 0.00007 129 4XZ 0.00532 0.00273 0.00011 0.00019 0.00002 130 4YZ 0.00311 0.00052 0.00027 0.00013 0.00013 131 17 C 1S 0.00055 0.00106 0.00031 0.00000 -0.00001 132 2S -0.00528 -0.00525 -0.00072 0.00005 0.00008 133 2PX -0.00294 0.01673 -0.00098 0.00033 0.00054 134 2PY 0.00555 -0.02306 0.00120 -0.00080 -0.00101 135 2PZ 0.00531 -0.01495 0.00081 -0.00054 -0.00011 136 3S 0.01712 0.01111 -0.00023 0.00042 0.00044 137 3PX 0.00569 0.01444 -0.00042 0.00016 0.00061 138 3PY 0.00260 -0.01361 0.00073 -0.00059 -0.00053 139 3PZ 0.00071 -0.00995 0.00036 -0.00040 -0.00009 140 4XX -0.00057 -0.00094 0.00004 -0.00006 -0.00005 141 4YY 0.00003 0.00129 -0.00003 0.00005 0.00004 142 4ZZ 0.00000 -0.00022 0.00003 0.00000 -0.00002 143 4XY -0.00109 0.00061 -0.00008 0.00002 0.00003 144 4XZ -0.00104 0.00033 -0.00006 0.00001 0.00001 145 4YZ 0.00056 0.00089 0.00000 0.00005 0.00001 146 18 N 1S 0.00148 -0.00509 -0.00009 -0.00008 0.00001 147 2S -0.00378 0.00975 0.00016 0.00015 -0.00003 148 2PX -0.00660 0.00026 -0.00117 0.00044 0.00064 149 2PY 0.00667 -0.03254 0.00132 -0.00087 -0.00105 150 2PZ 0.00995 -0.01454 0.00100 -0.00058 -0.00017 151 3S -0.00373 0.01788 0.00033 -0.00008 0.00007 152 3PX -0.00519 -0.00050 -0.00063 0.00013 0.00033 153 3PY 0.00410 -0.01679 0.00071 -0.00051 -0.00053 154 3PZ 0.00658 -0.00712 0.00059 -0.00029 -0.00008 155 4XX -0.00065 0.00037 -0.00013 0.00005 0.00007 156 4YY 0.00062 -0.00183 0.00009 -0.00005 -0.00006 157 4ZZ 0.00003 -0.00016 0.00000 -0.00001 -0.00001 158 4XY 0.00005 -0.00215 0.00005 -0.00004 -0.00005 159 4XZ 0.00046 -0.00111 0.00006 -0.00004 -0.00001 160 4YZ 0.00055 -0.00034 0.00004 -0.00001 0.00000 81 82 83 84 85 81 11 H 1S 0.21392 82 2S 0.13893 0.10019 83 3PX -0.00048 -0.00024 0.00013 84 3PY -0.00377 -0.00164 0.00001 0.00020 85 3PZ 0.00814 0.00456 -0.00002 -0.00018 0.00039 86 12 H 1S -0.02183 -0.03600 0.00358 -0.00346 0.00042 87 2S -0.03457 -0.03134 0.00269 -0.00148 -0.00108 88 3PX -0.00009 0.00131 -0.00001 0.00020 -0.00010 89 3PY 0.00300 0.00104 0.00012 -0.00015 0.00020 90 3PZ -0.00399 -0.00283 0.00003 0.00007 -0.00012 91 13 C 1S 0.00318 0.00050 0.00008 -0.00019 0.00018 92 2S -0.00974 -0.00446 0.00012 0.00014 -0.00059 93 2PX -0.00952 -0.00539 0.00019 -0.00024 -0.00062 94 2PY 0.00561 0.00875 -0.00070 0.00075 0.00064 95 2PZ 0.01216 -0.00139 0.00029 -0.00082 0.00042 96 3S -0.00418 -0.00274 0.00074 -0.00001 -0.00044 97 3PX -0.01262 -0.00706 0.00024 -0.00011 -0.00062 98 3PY -0.00862 -0.00287 -0.00049 0.00044 -0.00009 99 3PZ 0.00648 -0.00163 0.00025 -0.00046 0.00039 100 4XX -0.00091 -0.00091 0.00001 -0.00006 -0.00006 101 4YY -0.00034 -0.00018 0.00001 0.00003 0.00003 102 4ZZ 0.00141 0.00110 -0.00004 0.00002 0.00008 103 4XY 0.00056 0.00045 -0.00001 0.00000 0.00001 104 4XZ 0.00061 0.00064 0.00001 -0.00007 -0.00005 105 4YZ -0.00022 -0.00140 -0.00003 0.00001 0.00008 106 14 H 1S 0.00434 -0.00079 -0.00011 0.00004 0.00040 107 2S 0.00703 0.00037 -0.00026 0.00020 0.00064 108 3PX -0.00006 -0.00011 0.00001 -0.00001 0.00000 109 3PY 0.00006 0.00025 -0.00001 0.00001 0.00000 110 3PZ -0.00003 -0.00016 0.00001 -0.00001 0.00000 111 15 H 1S -0.00315 0.00697 -0.00030 0.00065 -0.00014 112 2S 0.00970 0.01405 -0.00018 0.00033 0.00032 113 3PX 0.00025 0.00025 0.00000 0.00000 0.00001 114 3PY -0.00016 -0.00031 0.00001 -0.00001 0.00000 115 3PZ -0.00064 -0.00023 -0.00001 0.00003 -0.00002 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 -0.00041 -0.00029 -0.00028 -0.00021 -0.00027 119 2PY 0.00086 -0.00271 -0.00019 -0.00180 -0.00224 120 2PZ 0.04388 0.06341 -0.00020 -0.00214 -0.00265 121 3S -0.04403 -0.02390 -0.00003 0.00199 -0.00017 122 3PX 0.00215 0.00121 0.00007 -0.00019 -0.00007 123 3PY 0.01128 0.00400 -0.00026 -0.00131 -0.00078 124 3PZ 0.02740 0.03504 -0.00011 -0.00168 -0.00135 125 4XX -0.00221 -0.00135 -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 -0.00028 -0.00013 -0.00016 0.00002 0.00000 129 4XZ -0.00028 -0.00053 -0.00020 0.00001 0.00001 130 4YZ -0.00207 -0.00415 0.00001 -0.00011 0.00013 131 17 C 1S 0.00062 -0.00047 0.00010 -0.00004 0.00002 132 2S 0.00027 0.00076 0.00011 -0.00005 -0.00005 133 2PX -0.00055 -0.00261 0.00023 -0.00017 -0.00024 134 2PY -0.00044 -0.00316 -0.00020 -0.00006 0.00012 135 2PZ 0.00320 0.00533 -0.00021 0.00020 0.00039 136 3S -0.00829 -0.00544 -0.00028 -0.00009 -0.00035 137 3PX -0.01386 -0.00694 0.00004 0.00008 -0.00068 138 3PY -0.00448 -0.00336 -0.00003 -0.00006 -0.00013 139 3PZ 0.00139 0.00398 -0.00012 0.00021 0.00017 140 4XX -0.00033 -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 0.00007 -0.00035 -0.00001 -0.00002 0.00001 146 18 N 1S -0.00016 -0.00027 0.00005 -0.00002 0.00002 147 2S 0.00111 0.00092 -0.00008 0.00003 -0.00001 148 2PX 0.00085 0.00507 0.00017 0.00019 0.00005 149 2PY -0.00216 -0.00211 -0.00022 -0.00008 0.00012 150 2PZ 0.00129 0.00634 -0.00041 0.00031 0.00031 151 3S -0.00843 -0.00500 0.00002 0.00005 -0.00052 152 3PX -0.00076 0.00201 0.00016 0.00011 -0.00004 153 3PY -0.00347 -0.00259 -0.00010 -0.00004 -0.00005 154 3PZ 0.00005 0.00292 -0.00025 0.00016 0.00015 155 4XX 0.00027 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 0.00007 -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 86 87 88 89 90 86 12 H 1S 0.21359 87 2S 0.13661 0.09658 88 3PX -0.00626 -0.00316 0.00033 89 3PY 0.00635 0.00351 -0.00019 0.00029 90 3PZ 0.00113 0.00097 -0.00002 0.00000 0.00010 91 13 C 1S -0.00752 -0.00665 -0.00009 -0.00010 -0.00015 92 2S 0.01794 0.01839 -0.00001 0.00021 0.00033 93 2PX 0.02172 0.02680 -0.00032 0.00008 0.00005 94 2PY -0.02826 -0.03897 0.00012 -0.00023 0.00025 95 2PZ -0.01198 -0.01993 0.00000 0.00036 0.00014 96 3S 0.03625 0.03145 -0.00008 0.00111 0.00056 97 3PX 0.02052 0.01816 -0.00045 0.00015 0.00024 98 3PY -0.01521 -0.01797 -0.00006 -0.00044 0.00025 99 3PZ -0.00118 -0.00732 -0.00017 0.00044 0.00012 100 4XX 0.00125 0.00126 -0.00004 -0.00003 -0.00004 101 4YY -0.00051 0.00001 0.00003 0.00002 0.00003 102 4ZZ -0.00178 -0.00230 0.00001 0.00000 -0.00001 103 4XY -0.00056 -0.00126 0.00000 0.00000 -0.00001 104 4XZ 0.00108 0.00110 -0.00003 -0.00001 -0.00005 105 4YZ -0.00258 -0.00228 0.00003 0.00001 0.00007 106 14 H 1S -0.01397 -0.01956 0.00016 0.00022 0.00042 107 2S -0.02354 -0.02409 0.00038 0.00000 0.00028 108 3PX 0.00052 0.00053 -0.00001 0.00001 0.00000 109 3PY -0.00024 -0.00007 0.00000 -0.00001 -0.00001 110 3PZ 0.00015 0.00031 -0.00001 0.00000 -0.00001 111 15 H 1S 0.00489 0.00444 0.00003 -0.00013 -0.00001 112 2S -0.00110 -0.00255 0.00010 -0.00002 -0.00033 113 3PX 0.00007 0.00015 0.00000 0.00000 -0.00001 114 3PY -0.00041 -0.00063 0.00000 0.00000 0.00001 115 3PZ 0.00015 0.00006 0.00000 0.00000 0.00002 116 16 N 1S 0.00813 0.00611 -0.00003 -0.00036 -0.00054 117 2S -0.02073 -0.01445 0.00034 0.00045 0.00099 118 2PX -0.01607 -0.02596 -0.00016 -0.00044 -0.00039 119 2PY 0.03038 0.04404 -0.00039 -0.00148 -0.00187 120 2PZ 0.02097 0.02702 -0.00020 -0.00199 -0.00322 121 3S -0.04432 -0.02666 0.00132 -0.00040 0.00141 122 3PX -0.00082 -0.00888 -0.00015 0.00009 -0.00017 123 3PY 0.01523 0.02103 -0.00041 -0.00077 -0.00133 124 3PZ 0.02252 0.02093 -0.00067 -0.00080 -0.00190 125 4XX -0.00035 0.00115 0.00007 -0.00012 -0.00002 126 4YY 0.00480 0.00321 -0.00019 0.00001 0.00010 127 4ZZ -0.00199 -0.00306 0.00002 0.00016 -0.00014 128 4XY -0.00549 -0.00506 0.00000 -0.00019 -0.00005 129 4XZ -0.00468 -0.00305 0.00002 -0.00017 0.00001 130 4YZ 0.00424 0.00131 -0.00026 0.00022 0.00013 131 17 C 1S -0.00087 -0.00001 -0.00014 0.00010 0.00001 132 2S 0.00404 0.00278 0.00019 0.00003 -0.00004 133 2PX 0.00461 0.00747 0.00001 0.00014 -0.00001 134 2PY -0.00421 -0.00936 -0.00021 -0.00018 -0.00010 135 2PZ -0.00509 -0.01394 0.00004 -0.00014 0.00004 136 3S -0.00594 -0.00613 -0.00011 -0.00053 -0.00008 137 3PX 0.00598 0.00606 -0.00014 -0.00026 0.00016 138 3PY 0.00466 0.00055 -0.00024 -0.00009 0.00000 139 3PZ -0.00264 -0.00657 0.00010 -0.00012 0.00000 140 4XX 0.00122 0.00126 -0.00002 0.00001 0.00000 141 4YY -0.00067 -0.00070 0.00001 0.00001 0.00001 142 4ZZ -0.00019 -0.00025 -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 -0.00060 -0.00044 0.00002 0.00003 0.00000 147 2S 0.00075 0.00061 -0.00002 -0.00004 -0.00001 148 2PX 0.00152 0.00260 0.00039 0.00013 0.00009 149 2PY -0.00016 -0.00461 -0.00017 -0.00021 -0.00008 150 2PZ -0.00486 -0.01239 -0.00001 -0.00034 -0.00003 151 3S 0.00994 0.00837 -0.00029 -0.00009 0.00014 152 3PX 0.00385 0.00370 0.00016 0.00013 0.00009 153 3PY 0.00129 -0.00080 -0.00012 -0.00014 -0.00001 154 3PZ -0.00205 -0.00613 -0.00005 -0.00019 -0.00001 155 4XX 0.00018 0.00040 0.00004 0.00002 0.00000 156 4YY -0.00049 -0.00069 -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 -0.00055 0.00000 -0.00001 0.00000 91 92 93 94 95 91 13 C 1S 2.05186 92 2S -0.05689 0.31760 93 2PX 0.00117 -0.00167 0.34118 94 2PY -0.01737 0.02699 0.04068 0.37947 95 2PZ 0.00011 -0.00019 -0.00024 0.00049 0.45683 96 3S -0.19715 0.29484 -0.03392 0.06497 -0.00033 97 3PX 0.00266 0.00541 0.12725 0.04267 -0.00031 98 3PY 0.00161 0.00832 0.03165 0.13948 0.00046 99 3PZ -0.00002 -0.00006 -0.00019 0.00053 0.21935 100 4XX -0.01404 -0.00717 -0.00690 -0.01649 0.00011 101 4YY -0.01361 -0.00796 0.00596 -0.00668 0.00026 102 4ZZ -0.01357 -0.00763 0.00361 0.01852 -0.00034 103 4XY 0.00008 0.00020 -0.02042 0.00544 -0.00001 104 4XZ 0.00000 0.00000 0.00014 -0.00001 0.00271 105 4YZ 0.00000 0.00000 -0.00001 0.00032 0.01937 106 14 H 1S -0.05842 0.11513 0.03563 0.15111 0.22642 107 2S -0.00966 0.02791 0.02108 0.09913 0.15128 108 3PX 0.00058 -0.00120 0.00498 0.00044 -0.00048 109 3PY 0.00283 -0.00566 -0.00022 0.00029 -0.00812 110 3PZ 0.00482 -0.00875 -0.00163 -0.00725 -0.00258 111 15 H 1S -0.05843 0.11517 0.03554 0.14815 -0.22837 112 2S -0.00967 0.02793 0.02102 0.09714 -0.15251 113 3PX 0.00058 -0.00119 0.00498 0.00044 0.00047 114 3PY 0.00277 -0.00555 -0.00020 0.00049 0.00808 115 3PZ -0.00486 0.00883 0.00163 0.00721 -0.00278 116 16 N 1S 0.00625 -0.01105 -0.03414 0.03525 -0.00022 117 2S -0.00988 0.01555 0.07484 -0.07497 0.00048 118 2PX 0.04502 -0.09078 -0.18127 0.18041 -0.00116 119 2PY -0.03741 0.08055 0.16324 -0.15683 0.00101 120 2PZ 0.00026 -0.00054 -0.00111 0.00108 0.00082 121 3S 0.00923 -0.01367 0.08477 -0.11355 0.00068 122 3PX 0.01684 -0.03722 -0.09812 0.11797 -0.00077 123 3PY -0.01203 0.03225 0.09523 -0.08990 0.00061 124 3PZ 0.00009 -0.00021 -0.00061 0.00072 0.01001 125 4XX -0.00229 0.00408 -0.00428 -0.00856 0.00005 126 4YY -0.00213 0.00345 0.00571 0.00769 0.00007 127 4ZZ 0.00232 -0.00534 -0.00444 0.00666 -0.00016 128 4XY 0.00563 -0.01048 -0.00837 0.00456 -0.00009 129 4XZ -0.00004 0.00007 0.00005 -0.00009 -0.00859 130 4YZ 0.00003 -0.00007 -0.00008 0.00006 0.01025 131 17 C 1S 0.01600 -0.03555 0.07996 0.04504 -0.00031 132 2S -0.03342 0.06725 -0.16498 -0.09709 0.00068 133 2PX -0.05501 0.10943 -0.21425 -0.14880 0.00103 134 2PY -0.02526 0.04940 -0.13890 -0.02466 0.00047 135 2PZ 0.00018 -0.00035 0.00097 0.00048 0.04268 136 3S 0.00957 0.00751 -0.15358 -0.09074 0.00058 137 3PX 0.01343 0.00270 -0.00905 -0.01635 0.00002 138 3PY 0.00723 -0.00095 -0.01247 0.00535 -0.00014 139 3PZ -0.00005 0.00001 0.00008 -0.00011 -0.01010 140 4XX -0.00551 0.00870 -0.00282 -0.00806 0.00006 141 4YY -0.00093 0.00041 0.00223 0.00800 0.00004 142 4ZZ 0.00144 -0.00356 0.00541 0.00380 -0.00012 143 4XY -0.00498 0.00874 -0.00557 0.00383 0.00007 144 4XZ 0.00003 -0.00006 0.00004 0.00007 0.01333 145 4YZ 0.00002 -0.00003 0.00003 0.00002 0.00824 146 18 N 1S -0.00188 0.00299 -0.01248 -0.00698 0.00005 147 2S 0.00431 -0.00779 0.02384 0.01309 -0.00009 148 2PX 0.01817 -0.03482 0.08494 0.04703 -0.00033 149 2PY 0.01549 -0.02977 0.02940 0.01592 -0.00041 150 2PZ -0.00011 0.00021 -0.00022 -0.00042 -0.04527 151 3S 0.00244 0.01392 0.03093 0.01636 -0.00018 152 3PX 0.00650 -0.00966 0.04653 0.02958 -0.00022 153 3PY 0.00773 -0.01287 0.01698 0.00146 -0.00023 154 3PZ -0.00005 0.00009 -0.00013 -0.00023 -0.03202 155 4XX 0.00121 -0.00257 0.00354 0.00030 0.00000 156 4YY -0.00009 -0.00022 -0.00317 -0.00033 0.00000 157 4ZZ -0.00101 0.00143 -0.00376 -0.00207 0.00001 158 4XY 0.00171 -0.00310 0.00274 0.00248 -0.00002 159 4XZ -0.00001 0.00002 -0.00002 -0.00002 -0.00012 160 4YZ -0.00001 0.00001 -0.00001 -0.00001 0.00007 96 97 98 99 100 96 3S 0.39746 97 3PX -0.03105 0.07005 98 3PY -0.00634 0.02879 0.06038 99 3PZ 0.00011 -0.00021 0.00028 0.10677 100 4XX -0.01188 -0.00340 -0.00529 0.00003 0.00198 101 4YY -0.00788 0.00211 -0.00175 0.00012 -0.00003 102 4ZZ -0.00329 0.00273 0.00660 -0.00015 -0.00076 103 4XY 0.00255 -0.00472 0.00113 0.00001 -0.00021 104 4XZ -0.00002 0.00003 0.00001 0.00139 0.00000 105 4YZ 0.00004 0.00000 0.00012 0.00976 -0.00001 106 14 H 1S 0.12277 0.02624 0.05603 0.10987 -0.00947 107 2S 0.03406 0.01509 0.03714 0.07399 -0.00603 108 3PX -0.00166 0.00193 0.00041 -0.00021 -0.00011 109 3PY -0.00527 -0.00003 0.00014 -0.00389 0.00007 110 3PZ -0.00894 -0.00118 -0.00268 -0.00124 0.00047 111 15 H 1S 0.12270 0.02625 0.05465 -0.11058 -0.00948 112 2S 0.03400 0.01511 0.03621 -0.07443 -0.00604 113 3PX -0.00166 0.00193 0.00041 0.00020 -0.00011 114 3PY -0.00515 -0.00001 0.00023 0.00387 0.00007 115 3PZ 0.00900 0.00118 0.00266 -0.00133 -0.00047 116 16 N 1S 0.02529 0.00182 0.00060 0.00000 -0.00290 117 2S -0.05857 -0.00408 -0.00178 0.00000 0.00698 118 2PX -0.06983 -0.04897 0.06188 -0.00041 0.00572 119 2PY 0.01505 0.05382 -0.05219 0.00022 0.01383 120 2PZ -0.00021 -0.00033 0.00031 -0.01409 -0.00009 121 3S -0.11291 -0.01289 -0.00707 0.00001 0.01184 122 3PX -0.02100 -0.02349 0.03941 -0.00026 0.00245 123 3PY -0.01265 0.02965 -0.02896 0.00014 0.00930 124 3PZ 0.00001 -0.00017 0.00022 -0.00302 -0.00006 125 4XX 0.00501 -0.00153 -0.00393 0.00002 0.00039 126 4YY 0.00296 0.00440 0.00365 0.00003 -0.00035 127 4ZZ -0.00248 -0.00196 0.00113 -0.00006 -0.00052 128 4XY -0.01278 -0.00303 0.00260 -0.00005 0.00040 129 4XZ 0.00008 0.00002 -0.00005 -0.00464 0.00000 130 4YZ -0.00004 -0.00005 0.00001 0.00531 0.00000 131 17 C 1S 0.05387 -0.00761 0.00062 0.00000 -0.00676 132 2S -0.05689 -0.01120 -0.01580 0.00010 0.01092 133 2PX 0.20078 -0.11217 -0.08234 0.00056 -0.00014 134 2PY 0.09424 -0.09960 -0.02904 0.00028 0.01102 135 2PZ -0.00066 0.00072 0.00027 0.01014 -0.00008 136 3S -0.08194 -0.02417 -0.01627 0.00008 0.01055 137 3PX -0.07252 0.03692 0.01285 -0.00015 0.00131 138 3PY -0.03701 -0.00411 0.00687 -0.00014 0.00704 139 3PZ 0.00026 0.00004 -0.00012 -0.01080 -0.00005 140 4XX 0.01070 -0.00399 -0.00416 0.00003 0.00042 141 4YY 0.00675 0.00008 0.00199 0.00004 -0.00097 142 4ZZ 0.00321 -0.00083 0.00017 -0.00005 -0.00039 143 4XY 0.00764 -0.00003 0.00140 0.00004 -0.00044 144 4XZ -0.00005 0.00000 0.00004 0.00689 0.00000 145 4YZ -0.00003 -0.00001 0.00001 0.00426 0.00000 146 18 N 1S 0.01231 -0.00985 -0.00322 0.00002 0.00164 147 2S -0.02420 0.01713 0.00498 -0.00003 -0.00176 148 2PX -0.19693 0.12181 0.06175 -0.00044 -0.00114 149 2PY -0.12505 0.02095 0.02422 -0.00038 0.01326 150 2PZ 0.00085 -0.00012 -0.00039 -0.03344 -0.00009 151 3S 0.00949 0.01621 0.00217 -0.00005 -0.00325 152 3PX -0.09059 0.06410 0.03323 -0.00024 -0.00110 153 3PY -0.06461 0.01138 0.01058 -0.00022 0.00729 154 3PZ 0.00043 -0.00006 -0.00022 -0.02166 -0.00005 155 4XX -0.01253 0.00767 0.00300 -0.00002 -0.00020 156 4YY 0.00118 -0.00377 -0.00071 0.00000 0.00068 157 4ZZ 0.00773 -0.00436 -0.00225 0.00002 -0.00006 158 4XY -0.01339 0.00408 0.00316 -0.00003 0.00085 159 4XZ 0.00009 -0.00003 -0.00003 -0.00084 -0.00001 160 4YZ 0.00005 0.00000 -0.00001 -0.00036 -0.00001 101 102 103 104 105 101 4YY 0.00096 102 4ZZ 0.00012 0.00133 103 4XY -0.00035 0.00030 0.00196 104 4XZ 0.00000 0.00000 -0.00001 0.00057 105 4YZ 0.00001 -0.00001 0.00001 0.00020 0.00137 106 14 H 1S -0.00368 0.00479 0.00124 0.00179 0.01093 107 2S -0.00098 0.00448 0.00117 0.00164 0.00852 108 3PX 0.00014 0.00009 -0.00027 0.00006 0.00002 109 3PY 0.00011 0.00017 0.00004 -0.00003 -0.00034 110 3PZ 0.00027 -0.00014 -0.00003 -0.00001 -0.00011 111 15 H 1S -0.00392 0.00503 0.00121 -0.00180 -0.01080 112 2S -0.00116 0.00467 0.00114 -0.00165 -0.00843 113 3PX 0.00014 0.00009 -0.00027 -0.00005 -0.00002 114 3PY 0.00012 0.00016 0.00005 0.00003 0.00034 115 3PZ -0.00027 0.00014 0.00002 -0.00001 -0.00011 116 16 N 1S -0.00189 0.00292 0.00609 -0.00004 0.00004 117 2S 0.00462 -0.00607 -0.01375 0.00009 -0.00008 118 2PX -0.01038 0.00931 0.01738 -0.00011 0.00015 119 2PY -0.00581 -0.01079 -0.01180 0.00014 -0.00011 120 2PZ -0.00009 0.00021 0.00014 0.00940 -0.01194 121 3S 0.00584 -0.00845 -0.01864 0.00012 -0.00011 122 3PX -0.00654 0.00575 0.00997 -0.00007 0.00009 123 3PY -0.00370 -0.00609 -0.00767 0.00009 -0.00006 124 3PZ -0.00004 0.00011 0.00009 0.00641 -0.00613 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 -0.00011 0.00080 131 17 C 1S 0.00020 0.00313 -0.00603 0.00004 0.00002 132 2S -0.00225 -0.00776 0.01092 -0.00008 -0.00004 133 2PX -0.00184 -0.00964 0.01385 -0.00010 -0.00006 134 2PY -0.01054 -0.00627 -0.00356 -0.00006 -0.00001 135 2PZ -0.00001 0.00013 -0.00006 -0.01157 -0.00714 136 3S -0.00140 -0.00597 0.01062 -0.00007 -0.00004 137 3PX 0.00191 -0.00051 0.00539 -0.00004 -0.00003 138 3PY -0.00403 -0.00169 -0.00411 -0.00002 -0.00002 139 3PZ -0.00004 0.00008 -0.00002 -0.00679 -0.00558 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 0.00000 -0.00001 143 4XY -0.00017 0.00003 0.00072 0.00000 0.00001 144 4XZ 0.00001 -0.00001 0.00000 0.00059 0.00095 145 4YZ 0.00001 -0.00001 0.00000 0.00036 0.00065 146 18 N 1S 0.00005 -0.00043 0.00133 -0.00001 0.00000 147 2S 0.00051 0.00114 -0.00208 0.00001 0.00001 148 2PX 0.00687 0.00498 0.00582 -0.00004 -0.00002 149 2PY -0.00486 -0.00171 -0.01042 -0.00002 -0.00005 150 2PZ -0.00010 0.00015 -0.00002 -0.01304 -0.01180 151 3S -0.00051 0.00069 -0.00285 0.00002 0.00000 152 3PX 0.00328 0.00264 0.00306 -0.00002 -0.00001 153 3PY -0.00253 -0.00135 -0.00572 -0.00001 -0.00003 154 3PZ -0.00006 0.00009 -0.00001 -0.00696 -0.00663 155 4XX 0.00065 0.00027 0.00077 -0.00001 0.00000 156 4YY -0.00047 -0.00023 -0.00052 0.00000 0.00000 157 4ZZ -0.00014 -0.00016 0.00004 0.00000 0.00000 158 4XY -0.00017 0.00003 -0.00045 0.00000 0.00000 159 4XZ -0.00001 0.00001 0.00000 -0.00088 -0.00068 160 4YZ 0.00000 0.00000 0.00000 -0.00043 -0.00032 106 107 108 109 110 106 14 H 1S 0.21273 107 2S 0.12851 0.08904 108 3PX 0.00001 0.00033 0.00009 109 3PY -0.00580 -0.00297 0.00003 0.00025 110 3PZ -0.00698 -0.00330 0.00001 0.00019 0.00038 111 15 H 1S -0.01936 -0.03226 0.00023 0.00223 -0.00441 112 2S -0.03224 -0.02837 0.00021 0.00237 -0.00162 113 3PX 0.00023 0.00021 0.00007 0.00001 0.00001 114 3PY 0.00229 0.00239 0.00001 -0.00004 0.00009 115 3PZ 0.00438 0.00159 -0.00001 -0.00010 -0.00035 116 16 N 1S 0.00773 0.00532 -0.00039 0.00047 -0.00004 117 2S -0.01895 -0.01204 0.00072 -0.00067 0.00029 118 2PX 0.01652 0.02223 -0.00261 0.00227 0.00012 119 2PY -0.03262 -0.04718 0.00176 -0.00215 0.00043 120 2PZ -0.02134 -0.03429 0.00004 0.00036 -0.00006 121 3S -0.04509 -0.02573 0.00073 -0.00026 0.00155 122 3PX 0.02004 0.01705 -0.00148 0.00106 -0.00059 123 3PY -0.02450 -0.02875 0.00104 -0.00104 0.00063 124 3PZ -0.00637 -0.01457 0.00016 0.00006 -0.00007 125 4XX -0.00214 -0.00251 -0.00008 -0.00008 0.00006 126 4YY 0.00414 0.00166 0.00007 -0.00004 -0.00024 127 4ZZ 0.00080 0.00225 -0.00002 0.00010 0.00005 128 4XY -0.00263 0.00011 -0.00008 0.00021 0.00023 129 4XZ -0.00389 -0.00192 0.00003 0.00015 0.00005 130 4YZ 0.00579 0.00469 0.00003 -0.00020 -0.00005 131 17 C 1S 0.00880 0.01201 0.00121 0.00047 -0.00023 132 2S -0.02281 -0.02568 -0.00255 -0.00116 0.00040 133 2PX -0.02461 -0.02867 -0.00330 -0.00212 0.00024 134 2PY -0.01626 -0.02663 -0.00297 -0.00120 -0.00062 135 2PZ -0.00358 -0.02616 -0.00167 -0.00128 -0.00043 136 3S -0.04054 -0.02734 -0.00224 -0.00014 0.00186 137 3PX -0.00222 -0.00070 0.00014 0.00015 0.00035 138 3PY -0.00771 -0.01051 -0.00052 -0.00006 -0.00004 139 3PZ -0.01928 -0.02656 -0.00093 -0.00012 -0.00005 140 4XX -0.00072 -0.00232 -0.00009 -0.00018 -0.00009 141 4YY 0.00382 0.00292 0.00005 0.00001 -0.00015 142 4ZZ 0.00042 0.00087 0.00008 0.00006 0.00001 143 4XY 0.00446 0.00186 -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 -0.00212 -0.00047 -0.00030 -0.00021 0.00004 147 2S 0.00369 0.00099 0.00062 0.00043 -0.00004 148 2PX 0.02013 0.02464 0.00180 0.00091 0.00001 149 2PY -0.01697 -0.01550 -0.00015 0.00029 0.00037 150 2PZ -0.04989 -0.05945 -0.00174 0.00023 0.00005 151 3S 0.01168 0.00083 0.00074 0.00016 -0.00065 152 3PX 0.01526 0.01456 0.00095 0.00034 -0.00031 153 3PY -0.01061 -0.00998 -0.00007 0.00009 0.00023 154 3PZ -0.03052 -0.03427 -0.00091 0.00026 0.00008 155 4XX 0.00050 0.00142 0.00010 0.00006 0.00006 156 4YY -0.00133 -0.00132 -0.00010 -0.00002 0.00001 157 4ZZ -0.00057 -0.00053 -0.00007 -0.00004 0.00000 158 4XY -0.00067 -0.00039 0.00002 0.00005 0.00003 159 4XZ -0.00193 -0.00308 -0.00012 -0.00004 -0.00001 160 4YZ -0.00087 -0.00144 -0.00006 -0.00002 -0.00001 111 112 113 114 115 111 15 H 1S 0.21272 112 2S 0.12848 0.08899 113 3PX 0.00001 0.00033 0.00009 114 3PY -0.00571 -0.00293 0.00003 0.00025 115 3PZ 0.00706 0.00334 -0.00002 -0.00019 0.00038 116 16 N 1S 0.00773 0.00532 -0.00039 0.00048 0.00003 117 2S -0.01894 -0.01203 0.00072 -0.00067 -0.00028 118 2PX 0.01653 0.02219 -0.00261 0.00227 -0.00014 119 2PY -0.03234 -0.04673 0.00175 -0.00216 -0.00040 120 2PZ 0.02178 0.03491 -0.00006 -0.00033 -0.00005 121 3S -0.04503 -0.02567 0.00073 -0.00028 -0.00155 122 3PX 0.02007 0.01705 -0.00148 0.00107 0.00057 123 3PY -0.02438 -0.02853 0.00104 -0.00105 -0.00061 124 3PZ 0.00673 0.01497 -0.00018 -0.00005 -0.00006 125 4XX -0.00213 -0.00250 -0.00008 -0.00008 -0.00006 126 4YY 0.00401 0.00156 0.00007 -0.00003 0.00024 127 4ZZ 0.00093 0.00235 -0.00002 0.00010 -0.00005 128 4XY -0.00257 0.00015 -0.00008 0.00020 -0.00023 129 4XZ 0.00392 0.00191 -0.00003 -0.00015 0.00006 130 4YZ -0.00584 -0.00469 -0.00003 0.00020 -0.00005 131 17 C 1S 0.00880 0.01201 0.00121 0.00047 0.00023 132 2S -0.02282 -0.02569 -0.00255 -0.00116 -0.00039 133 2PX -0.02462 -0.02867 -0.00330 -0.00213 -0.00021 134 2PY -0.01621 -0.02626 -0.00295 -0.00118 0.00063 135 2PZ 0.00380 0.02652 0.00170 0.00129 -0.00046 136 3S -0.04050 -0.02732 -0.00224 -0.00017 -0.00186 137 3PX -0.00212 -0.00062 0.00014 0.00014 -0.00035 138 3PY -0.00741 -0.01011 -0.00050 -0.00005 0.00004 139 3PZ 0.01937 0.02669 0.00093 0.00012 -0.00005 140 4XX -0.00072 -0.00232 -0.00009 -0.00018 0.00010 141 4YY 0.00370 0.00283 0.00005 0.00002 0.00015 142 4ZZ 0.00053 0.00097 0.00008 0.00005 -0.00001 143 4XY 0.00435 0.00177 -0.00009 -0.00012 0.00028 144 4XZ -0.00776 -0.00620 -0.00006 0.00021 -0.00007 145 4YZ -0.00490 -0.00403 -0.00004 0.00013 -0.00004 146 18 N 1S -0.00212 -0.00047 -0.00030 -0.00021 -0.00003 147 2S 0.00369 0.00099 0.00062 0.00043 0.00003 148 2PX 0.02015 0.02465 0.00180 0.00091 -0.00003 149 2PY -0.01630 -0.01470 -0.00013 0.00028 -0.00037 150 2PZ 0.05009 0.05961 0.00174 -0.00024 0.00006 151 3S 0.01176 0.00089 0.00074 0.00017 0.00065 152 3PX 0.01529 0.01458 0.00095 0.00034 0.00030 153 3PY -0.01019 -0.00950 -0.00006 0.00008 -0.00023 154 3PZ 0.03064 0.03437 0.00091 -0.00026 0.00008 155 4XX 0.00050 0.00142 0.00010 0.00006 -0.00006 156 4YY -0.00132 -0.00128 -0.00010 -0.00002 -0.00001 157 4ZZ -0.00060 -0.00057 -0.00007 -0.00004 0.00000 158 4XY -0.00064 -0.00035 0.00002 0.00005 -0.00003 159 4XZ 0.00193 0.00308 0.00012 0.00004 -0.00001 160 4YZ 0.00088 0.00145 0.00006 0.00002 -0.00001 116 117 118 119 120 116 16 N 1S 2.06036 117 2S -0.11985 0.40174 118 2PX -0.00119 0.00336 0.52287 119 2PY 0.00190 -0.00469 0.00994 0.52785 120 2PZ -0.00001 0.00003 -0.00008 0.00003 0.53769 121 3S -0.23285 0.51169 0.00302 -0.00531 0.00007 122 3PX 0.00048 -0.00004 0.30376 0.00641 -0.00007 123 3PY -0.00110 0.00122 0.00782 0.30972 0.00003 124 3PZ -0.00001 0.00002 -0.00007 0.00004 0.31799 125 4XX -0.01349 -0.00727 0.00323 0.01307 -0.00007 126 4YY -0.01345 -0.00727 -0.00213 0.00170 -0.00017 127 4ZZ -0.01338 -0.00730 -0.00137 -0.01429 0.00023 128 4XY 0.00004 -0.00011 0.01646 -0.00333 0.00004 129 4XZ 0.00000 0.00000 -0.00008 0.00004 -0.00212 130 4YZ 0.00000 0.00000 0.00004 -0.00019 -0.01532 131 17 C 1S -0.00281 0.00708 -0.01682 0.00150 -0.00001 132 2S 0.00565 -0.01370 0.03433 -0.00331 0.00001 133 2PX 0.01067 -0.02851 0.05309 -0.00999 0.00006 134 2PY -0.00473 0.01063 0.00855 0.00427 -0.00009 135 2PZ 0.00003 -0.00006 -0.00006 -0.00008 -0.00915 136 3S 0.00318 -0.00954 0.07638 0.00301 -0.00001 137 3PX 0.00228 -0.00739 0.03659 0.01867 -0.00004 138 3PY -0.00478 0.01145 -0.00861 0.02555 -0.00016 139 3PZ 0.00003 -0.00006 0.00004 -0.00019 -0.00380 140 4XX -0.00165 0.00307 -0.00829 0.00615 -0.00004 141 4YY 0.00076 -0.00171 0.00517 -0.00488 0.00002 142 4ZZ -0.00015 0.00047 -0.00010 -0.00021 0.00001 143 4XY 0.00077 -0.00184 0.00484 -0.00306 0.00002 144 4XZ 0.00000 0.00001 -0.00003 0.00002 -0.00005 145 4YZ -0.00001 0.00002 -0.00004 0.00003 -0.00108 146 18 N 1S 0.00047 -0.00153 0.00366 -0.00038 0.00000 147 2S -0.00102 0.00349 -0.00911 -0.00161 0.00001 148 2PX 0.00502 -0.01033 0.01428 -0.01413 0.00009 149 2PY -0.01287 0.03103 -0.06378 0.03711 -0.00026 150 2PZ 0.00008 -0.00020 0.00042 -0.00024 -0.00204 151 3S -0.00095 0.00216 -0.00484 0.02113 -0.00006 152 3PX 0.00330 -0.00702 0.00849 -0.00438 0.00004 153 3PY -0.00741 0.01731 -0.03896 0.02607 -0.00016 154 3PZ 0.00005 -0.00011 0.00026 -0.00016 -0.00001 155 4XX 0.00087 -0.00186 0.00214 -0.00187 0.00001 156 4YY -0.00062 0.00147 -0.00209 0.00077 -0.00001 157 4ZZ 0.00003 -0.00016 0.00056 -0.00041 0.00000 158 4XY -0.00053 0.00141 -0.00275 0.00108 -0.00001 159 4XZ 0.00000 -0.00001 0.00002 -0.00001 -0.00048 160 4YZ 0.00001 -0.00001 0.00002 -0.00001 -0.00024 121 122 123 124 125 121 3S 0.67816 122 3PX -0.00244 0.18021 123 3PY 0.00486 0.00441 0.18638 124 3PZ 0.00003 -0.00006 0.00003 0.19174 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 -0.00958 -0.00046 -0.00709 0.00011 -0.00053 128 4XY 0.00063 0.00792 -0.00117 0.00002 -0.00002 129 4XZ 0.00000 -0.00004 0.00002 -0.00113 0.00000 130 4YZ 0.00000 0.00002 -0.00009 -0.00764 0.00000 131 17 C 1S 0.00371 -0.01132 -0.00156 0.00000 -0.00246 132 2S -0.01036 0.02055 0.00036 -0.00001 0.00512 133 2PX -0.06063 0.02502 -0.02716 0.00011 0.00908 134 2PY 0.04975 0.00273 0.02063 -0.00029 -0.00006 135 2PZ -0.00032 0.00006 -0.00027 -0.02530 0.00000 136 3S -0.00267 0.03788 0.00444 -0.00003 0.00451 137 3PX -0.01684 0.02110 0.00608 0.00000 0.00177 138 3PY 0.03746 -0.00417 0.02852 -0.00025 -0.00160 139 3PZ -0.00023 0.00006 -0.00027 -0.01458 0.00001 140 4XX 0.00459 -0.00464 0.00375 -0.00003 0.00021 141 4YY -0.00440 0.00319 -0.00392 0.00003 -0.00012 142 4ZZ 0.00039 -0.00016 -0.00009 0.00000 -0.00022 143 4XY -0.00429 0.00347 -0.00277 0.00002 0.00015 144 4XZ 0.00003 -0.00003 0.00002 0.00112 0.00000 145 4YZ 0.00004 -0.00003 0.00003 0.00012 0.00000 146 18 N 1S -0.00145 0.00004 0.00004 0.00000 0.00051 147 2S 0.00347 -0.00110 -0.00131 0.00001 -0.00105 148 2PX -0.02613 0.01270 -0.01051 0.00009 -0.00086 149 2PY 0.08613 -0.03630 0.05085 -0.00045 -0.00400 150 2PZ -0.00055 0.00032 -0.00046 -0.02461 0.00003 151 3S -0.00254 0.00325 0.00848 -0.00002 -0.00079 152 3PX -0.01734 0.00800 -0.00457 0.00005 -0.00048 153 3PY 0.04686 -0.02252 0.03030 -0.00025 -0.00183 154 3PZ -0.00030 0.00019 -0.00026 -0.01247 0.00001 155 4XX -0.00411 0.00134 -0.00186 0.00001 0.00012 156 4YY 0.00450 -0.00146 0.00189 -0.00002 -0.00014 157 4ZZ -0.00031 0.00005 -0.00049 0.00001 0.00011 158 4XY 0.00456 -0.00142 0.00248 -0.00002 -0.00029 159 4XZ -0.00003 0.00002 -0.00003 -0.00183 0.00000 160 4YZ -0.00004 0.00001 -0.00002 -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 0.00000 -0.00001 132 2S -0.00282 -0.00083 0.00064 0.00000 0.00002 133 2PX -0.00528 -0.00286 0.00033 0.00000 0.00002 134 2PY -0.00120 0.00028 0.00117 -0.00001 0.00002 135 2PZ 0.00001 0.00000 -0.00001 -0.00037 0.00036 136 3S -0.00238 -0.00174 0.00483 -0.00003 0.00001 137 3PX 0.00118 -0.00218 0.00158 -0.00001 -0.00003 138 3PY 0.00126 -0.00017 0.00038 0.00000 -0.00002 139 3PZ -0.00002 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 0.00179 0.00085 -0.00015 0.00000 -0.00001 149 2PY 0.00177 0.00089 -0.00033 0.00001 -0.00002 150 2PZ -0.00003 0.00001 0.00001 0.00166 -0.00177 151 3S 0.00201 -0.00104 -0.00086 0.00001 -0.00003 152 3PX 0.00134 0.00023 -0.00041 0.00000 -0.00001 153 3PY 0.00105 0.00002 -0.00033 0.00001 -0.00002 154 3PZ -0.00002 0.00001 0.00001 0.00111 -0.00106 155 4XX -0.00001 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 0.34966 133 2PX 0.01412 -0.01380 0.42697 134 2PY 0.00771 -0.00245 0.02784 0.38328 135 2PZ -0.00005 0.00002 -0.00019 -0.00016 0.36008 136 3S -0.12620 0.22864 0.05122 0.00323 -0.00003 137 3PX -0.09568 0.13100 -0.03086 -0.13400 0.00096 138 3PY -0.04414 0.06334 -0.11840 0.13757 0.00048 139 3PZ 0.00031 -0.00044 0.00083 0.00046 0.20205 140 4XX -0.01726 -0.00081 0.00441 0.01482 -0.00010 141 4YY -0.01280 -0.01421 0.00969 -0.00871 -0.00005 142 4ZZ -0.01122 -0.01825 0.00412 0.00297 0.00009 143 4XY -0.00283 0.00835 0.00473 -0.00699 -0.00005 144 4XZ 0.00002 -0.00006 -0.00004 -0.00005 -0.01440 145 4YZ 0.00001 -0.00003 -0.00005 0.00003 -0.00922 146 18 N 1S 0.02157 -0.03150 0.06289 0.03150 -0.00022 147 2S -0.03774 0.05154 -0.11750 -0.05582 0.00039 148 2PX -0.11804 0.22913 -0.19038 -0.29675 0.00207 149 2PY -0.06398 0.13167 -0.29120 0.22964 0.00107 150 2PZ 0.00044 -0.00090 0.00205 0.00108 0.38475 151 3S -0.06051 0.03534 -0.11677 -0.06423 0.00049 152 3PX -0.06532 0.11257 -0.09323 -0.15450 0.00109 153 3PY -0.03836 0.07032 -0.15055 0.12259 0.00057 154 3PZ 0.00026 -0.00048 0.00106 0.00057 0.20406 155 4XX -0.00676 0.01504 -0.00414 -0.02561 0.00018 156 4YY 0.00238 -0.00236 -0.00346 0.02197 0.00000 157 4ZZ 0.00603 -0.00958 0.01301 0.00765 -0.00021 158 4XY -0.00788 0.01550 -0.02404 0.00753 0.00013 159 4XZ 0.00005 -0.00011 0.00017 0.00013 0.02664 160 4YZ 0.00003 -0.00006 0.00013 -0.00002 0.01301 136 137 138 139 140 136 3S 0.20642 137 3PX 0.08734 0.10629 138 3PY 0.02425 -0.01521 0.10156 139 3PZ -0.00017 0.00012 0.00013 0.11599 140 4XX -0.00451 -0.00473 0.00535 -0.00004 0.00164 141 4YY -0.00742 -0.00204 -0.00874 -0.00001 -0.00026 142 4ZZ -0.00909 -0.00779 -0.00328 0.00009 0.00004 143 4XY 0.00175 0.00594 -0.00239 -0.00005 0.00022 144 4XZ -0.00001 -0.00005 -0.00005 -0.00920 0.00000 145 4YZ -0.00001 -0.00005 0.00000 -0.00589 0.00000 146 18 N 1S 0.03440 -0.02901 -0.01767 0.00012 -0.00855 147 2S -0.08790 0.05988 0.03848 -0.00027 0.01233 148 2PX 0.18245 0.18788 -0.02603 0.00018 -0.02152 149 2PY 0.07749 -0.02437 0.19431 0.00020 0.00318 150 2PZ -0.00054 0.00022 0.00024 0.22268 -0.00002 151 3S -0.14451 0.06925 0.04179 -0.00027 0.01951 152 3PX 0.08940 0.09602 -0.01595 0.00012 -0.01088 153 3PY 0.04280 -0.01274 0.10274 0.00011 0.00187 154 3PZ -0.00029 0.00012 0.00013 0.11868 -0.00001 155 4XX 0.01577 0.01358 -0.00697 0.00005 -0.00196 156 4YY 0.00115 -0.00901 0.00851 0.00003 0.00040 157 4ZZ -0.00247 -0.00726 -0.00301 -0.00007 0.00009 158 4XY 0.00966 0.00372 0.01239 0.00002 -0.00025 159 4XZ -0.00007 -0.00002 0.00002 0.01519 0.00000 160 4YZ -0.00003 0.00002 -0.00004 0.00741 0.00000 141 142 143 144 145 141 4YY 0.00131 142 4ZZ 0.00088 0.00122 143 4XY 0.00013 -0.00065 0.00110 144 4XZ 0.00001 0.00000 0.00000 0.00109 145 4YZ 0.00000 0.00000 0.00000 0.00067 0.00044 146 18 N 1S 0.00145 0.00534 -0.00844 0.00006 0.00003 147 2S -0.00385 -0.01001 0.01351 -0.00009 -0.00005 148 2PX -0.00475 -0.01147 0.00252 -0.00002 -0.00005 149 2PY -0.01829 -0.00548 -0.00978 -0.00006 0.00002 150 2PZ -0.00001 0.00018 -0.00006 -0.01846 -0.01171 151 3S -0.00296 -0.01194 0.01946 -0.00014 -0.00007 152 3PX -0.00192 -0.00562 0.00160 -0.00001 -0.00003 153 3PY -0.00976 -0.00286 -0.00533 -0.00003 0.00001 154 3PZ -0.00001 0.00010 -0.00003 -0.01007 -0.00637 155 4XX 0.00004 -0.00058 0.00007 0.00000 0.00000 156 4YY -0.00056 0.00042 -0.00094 0.00000 0.00000 157 4ZZ 0.00048 0.00075 -0.00046 0.00001 0.00001 158 4XY -0.00135 -0.00075 -0.00045 0.00000 0.00000 159 4XZ 0.00000 0.00001 -0.00001 -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 0.44735 148 2PX 0.04315 -0.09985 0.56216 149 2PY 0.02259 -0.04934 0.08293 0.44527 150 2PZ -0.00016 0.00034 -0.00057 -0.00013 0.42976 151 3S -0.28993 0.62292 -0.20081 -0.11267 0.00084 152 3PX 0.02189 -0.05109 0.28512 0.03509 -0.00022 153 3PY 0.01361 -0.02978 0.04328 0.23590 -0.00005 154 3PZ -0.00009 0.00020 -0.00030 -0.00006 0.22962 155 4XX -0.00652 -0.01797 0.04339 -0.00180 0.00001 156 4YY -0.00902 -0.01452 -0.01033 0.01962 0.00003 157 4ZZ -0.00956 -0.01427 -0.01247 -0.00542 -0.00013 158 4XY 0.00203 -0.00241 0.01876 0.03072 -0.00001 159 4XZ -0.00001 0.00002 -0.00013 -0.00001 0.02913 160 4YZ 0.00000 0.00000 -0.00002 -0.00010 0.01422 151 152 153 154 155 151 3S 0.88574 152 3PX -0.10063 0.14521 153 3PY -0.06398 0.01832 0.12527 154 3PZ 0.00048 -0.00012 -0.00002 0.12285 155 4XX -0.02843 0.02209 -0.00089 0.00001 0.00390 156 4YY -0.01986 -0.00556 0.01050 0.00002 -0.00073 157 4ZZ -0.01721 -0.00625 -0.00272 -0.00007 -0.00037 158 4XY -0.00784 0.00905 0.01622 -0.00001 0.00084 159 4XZ 0.00006 -0.00006 -0.00001 0.01551 -0.00001 160 4YZ 0.00002 0.00000 -0.00005 0.00757 0.00000 156 157 158 159 160 156 4YY 0.00183 157 4ZZ 0.00073 0.00106 158 4XY 0.00091 -0.00077 0.00246 159 4XZ 0.00001 -0.00001 0.00000 0.00199 160 4YZ 0.00000 0.00000 -0.00001 0.00097 0.00048 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05267 2 2S -0.01291 0.31601 3 2PX 0.00000 0.00000 0.33368 4 2PY 0.00000 0.00000 0.00000 0.40532 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.43937 6 3S -0.03286 0.23314 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06298 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09858 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11450 10 4XX -0.00110 -0.00588 0.00000 0.00000 0.00000 11 4YY -0.00110 -0.00557 0.00000 0.00000 0.00000 12 4ZZ -0.00110 -0.00550 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 -0.00191 0.03122 0.00003 0.03127 0.06921 17 2S -0.00097 0.01431 0.00000 0.01620 0.03624 18 3PX 0.00000 0.00000 0.00080 0.00004 0.00004 19 3PY -0.00008 0.00095 0.00002 -0.00002 0.00182 20 3PZ -0.00018 0.00213 0.00001 0.00162 0.00051 21 3 H 1S -0.00191 0.03121 0.00002 0.03223 0.06826 22 2S -0.00097 0.01429 -0.00001 0.01671 0.03575 23 3PX 0.00000 0.00000 0.00080 0.00004 0.00004 24 3PY -0.00008 0.00098 0.00002 -0.00003 0.00185 25 3PZ -0.00018 0.00210 0.00001 0.00165 0.00047 26 4 H 1S -0.00193 0.03148 0.05432 0.04635 0.00000 27 2S -0.00107 0.01496 0.02768 0.02396 0.00000 28 3PX -0.00014 0.00166 0.00057 0.00187 0.00000 29 3PY -0.00013 0.00143 0.00134 -0.00005 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00115 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00004 -0.00004 -0.00009 -0.00007 33 2PX 0.00000 -0.00010 -0.00004 -0.00017 -0.00005 34 2PY 0.00000 -0.00009 -0.00021 -0.00006 -0.00015 35 2PZ 0.00000 -0.00003 -0.00009 -0.00017 -0.00001 36 3S 0.00006 -0.00073 -0.00017 -0.00148 -0.00166 37 3PX 0.00011 -0.00129 -0.00025 -0.00124 0.00011 38 3PY 0.00008 -0.00090 -0.00143 -0.00002 -0.00108 39 3PZ 0.00000 0.00006 -0.00011 -0.00126 -0.00008 40 4XX 0.00000 0.00001 0.00001 0.00002 0.00001 41 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 42 4ZZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 43 4XY 0.00000 0.00001 0.00002 0.00003 0.00002 44 4XZ 0.00000 0.00000 0.00002 0.00002 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 47 2S 0.00000 -0.00013 -0.00012 -0.00013 0.00008 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 0.00008 0.00015 0.00015 0.00007 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 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 57 2S 0.00000 -0.00015 -0.00009 -0.00005 -0.00004 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00004 -0.00004 -0.00009 -0.00007 63 2PX 0.00000 -0.00009 -0.00004 -0.00017 -0.00005 64 2PY 0.00000 -0.00009 -0.00021 -0.00007 -0.00014 65 2PZ 0.00000 -0.00003 -0.00009 -0.00017 -0.00001 66 3S 0.00006 -0.00073 -0.00016 -0.00152 -0.00163 67 3PX 0.00011 -0.00128 -0.00025 -0.00124 0.00012 68 3PY 0.00008 -0.00091 -0.00144 -0.00005 -0.00109 69 3PZ 0.00000 0.00006 -0.00010 -0.00126 -0.00007 70 4XX 0.00000 0.00001 0.00001 0.00002 0.00001 71 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 72 4ZZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 73 4XY 0.00000 0.00001 0.00002 0.00003 0.00002 74 4XZ 0.00000 0.00000 0.00002 0.00002 0.00000 75 4YZ 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 0.00015 0.00016 0.00007 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 -0.00001 0.00000 -0.00001 82 2S 0.00000 -0.00013 -0.00012 -0.00014 0.00008 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 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 87 2S 0.00000 -0.00015 -0.00009 -0.00005 -0.00004 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00005 -0.00023 -0.00001 0.00000 93 2PX 0.00000 -0.00019 -0.00079 -0.00001 0.00000 94 2PY 0.00000 0.00000 -0.00004 -0.00001 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 96 3S 0.00007 -0.00181 -0.00578 -0.00040 0.00000 97 3PX 0.00022 -0.00130 -0.00163 0.00023 0.00000 98 3PY 0.00000 -0.00002 -0.00050 0.00032 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00086 100 4XX 0.00000 0.00002 0.00018 0.00000 0.00000 101 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00001 -0.00002 0.00000 0.00000 107 2S 0.00000 -0.00014 -0.00032 0.00008 0.00011 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 -0.00002 0.00000 0.00000 112 2S 0.00000 -0.00014 -0.00032 0.00008 0.00011 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 0.00430 0.00000 118 2PX -0.00030 0.01134 0.03549 0.01590 0.00000 119 2PY -0.00010 0.00388 0.01608 0.00146 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00007 121 3S 0.00012 -0.00226 0.02906 0.00905 0.00000 122 3PX -0.00161 0.01634 0.02462 0.01952 0.00000 123 3PY -0.00064 0.00648 0.02016 -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 -0.00007 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 6 7 8 9 10 6 3S 0.29873 7 3PX 0.00000 0.04223 8 3PY 0.00000 0.00000 0.07769 9 3PZ 0.00000 0.00000 0.00000 0.09331 10 4XX -0.00655 0.00000 0.00000 0.00000 0.00182 11 4YY -0.00377 0.00000 0.00000 0.00000 0.00006 12 4ZZ -0.00249 0.00000 0.00000 0.00000 -0.00025 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 0.04404 -0.00031 0.01816 0.04433 -0.00114 17 2S 0.02331 -0.00024 0.01494 0.03640 -0.00216 18 3PX 0.00000 0.00039 0.00001 0.00001 0.00000 19 3PY 0.00052 0.00000 0.00010 0.00041 -0.00001 20 3PZ 0.00124 0.00000 0.00033 -0.00004 -0.00005 21 3 H 1S 0.04403 -0.00030 0.01875 0.04374 -0.00114 22 2S 0.02331 -0.00024 0.01543 0.03592 -0.00216 23 3PX 0.00000 0.00039 0.00001 0.00001 0.00000 24 3PY 0.00054 0.00000 0.00009 0.00042 -0.00001 25 3PZ 0.00122 0.00000 0.00034 -0.00004 -0.00005 26 4 H 1S 0.04498 0.03004 0.03229 0.00000 0.00013 27 2S 0.02531 0.02460 0.02606 0.00000 0.00075 28 3PX 0.00089 -0.00012 0.00042 0.00000 0.00001 29 3PY 0.00088 0.00020 -0.00001 0.00000 -0.00012 30 3PZ 0.00000 0.00000 0.00000 0.00071 0.00000 31 5 C 1S 0.00006 0.00000 0.00008 0.00009 0.00000 32 2S -0.00079 0.00001 -0.00091 -0.00105 0.00000 33 2PX -0.00200 -0.00021 -0.00119 0.00021 0.00000 34 2PY -0.00138 -0.00133 -0.00002 -0.00112 -0.00001 35 2PZ -0.00010 -0.00020 -0.00130 -0.00009 -0.00001 36 3S -0.00143 0.00091 -0.00275 -0.00416 -0.00012 37 3PX -0.00497 -0.00013 -0.00205 0.00094 -0.00005 38 3PY -0.00258 -0.00201 0.00030 -0.00190 -0.00016 39 3PZ 0.00094 0.00047 -0.00214 0.00004 -0.00009 40 4XX 0.00016 0.00006 0.00014 0.00010 0.00000 41 4YY -0.00003 0.00002 0.00004 0.00001 0.00000 42 4ZZ -0.00011 -0.00010 -0.00013 -0.00003 0.00000 43 4XY 0.00007 0.00003 0.00005 0.00004 0.00000 44 4XZ -0.00001 0.00002 0.00003 0.00000 0.00000 45 4YZ -0.00003 -0.00002 -0.00001 -0.00001 0.00000 46 6 H 1S -0.00037 -0.00020 0.00009 -0.00040 0.00000 47 2S -0.00116 -0.00043 -0.00004 0.00018 -0.00003 48 3PX -0.00001 0.00000 -0.00001 0.00001 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 50 3PZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 51 7 H 1S 0.00009 0.00010 0.00007 0.00001 0.00000 52 2S 0.00096 0.00078 0.00075 0.00032 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 H 1S -0.00038 0.00002 -0.00063 0.00009 0.00000 57 2S -0.00133 -0.00017 -0.00047 0.00033 0.00002 58 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 59 3PY -0.00002 0.00000 -0.00001 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00006 0.00000 0.00008 0.00009 0.00000 62 2S -0.00079 0.00001 -0.00093 -0.00103 0.00000 63 2PX -0.00199 -0.00021 -0.00119 0.00021 0.00000 64 2PY -0.00138 -0.00133 -0.00005 -0.00112 -0.00001 65 2PZ -0.00009 -0.00018 -0.00130 -0.00007 -0.00001 66 3S -0.00142 0.00093 -0.00284 -0.00408 -0.00012 67 3PX -0.00496 -0.00013 -0.00204 0.00094 -0.00005 68 3PY -0.00258 -0.00201 0.00029 -0.00191 -0.00016 69 3PZ 0.00095 0.00049 -0.00215 0.00005 -0.00009 70 4XX 0.00016 0.00005 0.00014 0.00009 0.00000 71 4YY -0.00003 0.00002 0.00004 0.00001 0.00000 72 4ZZ -0.00011 -0.00010 -0.00013 -0.00002 0.00000 73 4XY 0.00007 0.00004 0.00005 0.00004 0.00000 74 4XZ -0.00001 0.00002 0.00003 0.00000 0.00000 75 4YZ -0.00003 -0.00002 -0.00001 -0.00001 0.00000 76 10 H 1S 0.00009 0.00010 0.00007 0.00001 0.00000 77 2S 0.00095 0.00077 0.00077 0.00031 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 -0.00037 -0.00020 0.00008 -0.00040 0.00000 82 2S -0.00116 -0.00043 -0.00004 0.00018 -0.00003 83 3PX -0.00001 0.00000 -0.00001 0.00001 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 85 3PZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 86 12 H 1S -0.00038 0.00002 -0.00063 0.00009 0.00000 87 2S -0.00132 -0.00017 -0.00046 0.00032 0.00002 88 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 89 3PY -0.00002 0.00000 -0.00001 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00006 0.00014 0.00001 0.00000 0.00000 92 2S -0.00104 -0.00193 -0.00016 0.00000 0.00002 93 2PX -0.00301 -0.00436 -0.00005 0.00000 0.00012 94 2PY 0.00013 -0.00022 0.00020 0.00000 0.00001 95 2PZ 0.00000 0.00000 0.00000 -0.00076 0.00000 96 3S -0.00381 -0.00879 -0.00110 0.00000 0.00003 97 3PX -0.00556 -0.00260 0.00029 0.00000 0.00027 98 3PY 0.00028 -0.00058 0.00153 0.00000 0.00002 99 3PZ 0.00000 0.00000 0.00000 -0.00273 0.00000 100 4XX 0.00011 0.00050 0.00000 0.00000 0.00001 101 4YY -0.00002 -0.00020 0.00000 0.00000 0.00000 102 4ZZ -0.00001 0.00001 0.00000 0.00000 0.00000 103 4XY -0.00003 -0.00005 0.00001 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S -0.00037 -0.00029 -0.00002 -0.00021 0.00000 107 2S -0.00098 -0.00034 0.00027 0.00004 -0.00006 108 3PX -0.00001 -0.00002 0.00001 0.00001 0.00000 109 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 110 3PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 111 15 H 1S -0.00037 -0.00029 -0.00002 -0.00022 0.00000 112 2S -0.00098 -0.00035 0.00026 0.00004 -0.00006 113 3PX -0.00001 -0.00002 0.00001 0.00001 0.00000 114 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 115 3PZ -0.00001 -0.00001 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 0.00607 0.00782 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 -0.04406 0.00344 0.00066 0.00000 0.00420 122 3PX 0.00137 0.00299 0.00755 0.00000 0.00149 123 3PY 0.00166 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 0.00037 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 11 12 13 14 15 11 4YY 0.00056 12 4ZZ 0.00007 0.00136 13 4XY 0.00000 0.00000 0.00163 14 4XZ 0.00000 0.00000 0.00000 0.00025 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00121 16 2 H 1S -0.00084 0.00172 0.00000 -0.00001 0.00306 17 2S -0.00051 0.00200 0.00000 0.00000 0.00056 18 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 19 3PY 0.00000 -0.00007 0.00000 0.00000 0.00002 20 3PZ -0.00007 0.00002 0.00000 0.00000 0.00003 21 3 H 1S -0.00081 0.00163 0.00000 -0.00001 0.00311 22 2S -0.00045 0.00194 0.00000 0.00000 0.00057 23 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 24 3PY 0.00000 -0.00007 0.00000 0.00000 0.00003 25 3PZ -0.00007 0.00002 0.00000 0.00000 0.00003 26 4 H 1S 0.00024 -0.00118 0.00345 0.00000 0.00000 27 2S 0.00057 -0.00217 0.00062 0.00000 0.00000 28 3PX -0.00002 -0.00005 0.00005 0.00000 0.00000 29 3PY -0.00001 -0.00001 0.00005 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00007 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00001 33 2PX 0.00001 0.00001 0.00000 0.00000 0.00002 34 2PY 0.00001 0.00001 0.00001 0.00002 0.00002 35 2PZ 0.00001 0.00000 0.00001 0.00001 0.00001 36 3S -0.00001 0.00013 -0.00003 0.00000 0.00007 37 3PX 0.00005 0.00010 -0.00001 0.00001 0.00005 38 3PY 0.00007 0.00011 0.00000 0.00004 0.00005 39 3PZ 0.00004 0.00003 0.00000 0.00001 0.00002 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 0.00000 0.00005 0.00000 -0.00002 -0.00002 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 -0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S -0.00001 0.00000 -0.00002 0.00000 0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00001 63 2PX 0.00001 0.00001 0.00000 0.00000 0.00002 64 2PY 0.00001 0.00001 0.00001 0.00002 0.00002 65 2PZ 0.00001 0.00000 0.00001 0.00001 0.00001 66 3S 0.00000 0.00012 -0.00003 0.00000 0.00007 67 3PX 0.00005 0.00010 -0.00001 0.00001 0.00005 68 3PY 0.00007 0.00011 0.00000 0.00004 0.00005 69 3PZ 0.00004 0.00003 0.00000 0.00001 0.00002 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 0.00000 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 0.00000 0.00005 0.00000 -0.00002 -0.00002 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 0.00000 -0.00002 0.00000 0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX -0.00001 0.00000 0.00002 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00007 -0.00004 0.00005 0.00000 0.00000 97 3PX -0.00008 0.00001 0.00005 0.00000 0.00000 98 3PY -0.00001 0.00000 -0.00006 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00003 0.00002 0.00000 -0.00001 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 0.00002 0.00000 -0.00001 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 16 17 18 19 20 16 2 H 1S 0.21386 17 2S 0.09097 0.09939 18 3PX 0.00000 0.00000 0.00011 19 3PY 0.00000 0.00000 0.00000 0.00025 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 21 3 H 1S -0.00040 -0.00530 0.00000 0.00000 0.00008 22 2S -0.00530 -0.01261 0.00000 0.00000 0.00016 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00008 0.00016 0.00000 0.00000 0.00001 26 4 H 1S -0.00039 -0.00521 0.00003 0.00005 0.00000 27 2S -0.00503 -0.01213 0.00012 0.00011 -0.00005 28 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 29 3PY 0.00005 0.00008 0.00000 0.00000 0.00000 30 3PZ 0.00004 0.00014 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 0.00017 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00012 0.00000 0.00000 0.00000 36 3S 0.00009 0.00099 0.00000 0.00000 0.00000 37 3PX 0.00002 0.00047 0.00000 0.00000 0.00000 38 3PY 0.00008 0.00089 0.00000 0.00000 0.00000 39 3PZ 0.00009 0.00064 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00001 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 -0.00001 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 0.00000 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 -0.00017 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 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 57 2S 0.00000 0.00002 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00012 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00008 0.00000 0.00000 0.00000 64 2PY -0.00002 -0.00004 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00130 0.00000 -0.00002 0.00000 67 3PX 0.00004 0.00023 0.00000 -0.00001 0.00000 68 3PY -0.00060 -0.00047 -0.00001 -0.00001 0.00000 69 3PZ 0.00002 -0.00010 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00001 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 0.00032 0.00000 0.00000 0.00000 82 2S 0.00030 0.00246 0.00001 0.00001 0.00000 83 3PX 0.00000 0.00000 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 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 87 2S -0.00003 -0.00034 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 93 2PX -0.00002 -0.00035 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 96 3S -0.00061 -0.00172 -0.00003 0.00000 -0.00001 97 3PX -0.00003 0.00002 0.00000 0.00000 0.00000 98 3PY 0.00004 0.00013 0.00001 0.00000 0.00000 99 3PZ -0.00025 -0.00018 0.00001 0.00000 0.00000 100 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 107 2S -0.00004 -0.00039 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 0.00040 0.00271 0.00002 0.00000 0.00000 113 3PX 0.00000 0.00002 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 -0.00011 -0.00159 0.00001 0.00000 0.00000 119 2PY -0.00012 -0.00202 0.00000 0.00000 0.00000 120 2PZ -0.00006 -0.00109 0.00000 0.00000 0.00000 121 3S -0.00192 -0.00459 0.00004 0.00000 -0.00002 122 3PX -0.00233 -0.00514 0.00007 0.00004 -0.00003 123 3PY -0.00160 -0.00536 0.00007 0.00002 -0.00001 124 3PZ -0.00036 -0.00217 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 21 22 23 24 25 21 3 H 1S 0.21387 22 2S 0.09100 0.09944 23 3PX 0.00000 0.00000 0.00011 24 3PY 0.00000 0.00000 0.00000 0.00026 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 26 4 H 1S -0.00039 -0.00521 0.00003 0.00005 0.00000 27 2S -0.00503 -0.01213 0.00012 0.00011 -0.00005 28 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 29 3PY 0.00005 0.00008 0.00000 0.00000 0.00000 30 3PZ 0.00004 0.00014 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00012 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00008 0.00000 0.00000 0.00000 34 2PY -0.00002 -0.00004 0.00000 0.00000 0.00000 35 2PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 36 3S -0.00038 -0.00130 0.00000 -0.00002 0.00000 37 3PX 0.00004 0.00023 0.00000 -0.00001 0.00000 38 3PY -0.00060 -0.00046 -0.00001 -0.00001 0.00000 39 3PZ 0.00002 -0.00011 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 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 0.00032 0.00000 0.00000 0.00000 47 2S 0.00030 0.00246 0.00001 0.00001 0.00000 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 0.00002 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 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 57 2S -0.00003 -0.00034 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00008 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00010 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00017 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00012 0.00000 0.00000 0.00000 66 3S 0.00009 0.00099 0.00000 0.00000 0.00000 67 3PX 0.00002 0.00047 0.00000 0.00000 0.00000 68 3PY 0.00008 0.00091 0.00000 0.00000 0.00000 69 3PZ 0.00009 0.00063 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00001 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 0.00000 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 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 87 2S 0.00000 0.00002 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 93 2PX -0.00002 -0.00035 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 96 3S -0.00061 -0.00172 -0.00003 0.00000 -0.00001 97 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00004 0.00013 0.00001 0.00000 0.00000 99 3PZ -0.00025 -0.00018 0.00001 0.00000 0.00000 100 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00030 0.00000 0.00000 0.00000 107 2S 0.00040 0.00273 0.00002 0.00000 0.00000 108 3PX 0.00000 0.00002 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 -0.00004 0.00000 0.00000 0.00000 112 2S -0.00004 -0.00039 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 -0.00205 0.00000 0.00000 0.00000 120 2PZ -0.00006 -0.00106 0.00000 0.00000 0.00000 121 3S -0.00192 -0.00460 0.00004 0.00000 -0.00002 122 3PX -0.00232 -0.00513 0.00007 0.00004 -0.00003 123 3PY -0.00162 -0.00543 0.00007 0.00002 -0.00001 124 3PZ -0.00034 -0.00212 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 0.00005 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 0.00010 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 26 27 28 29 30 26 4 H 1S 0.21330 27 2S 0.08941 0.09540 28 3PX 0.00000 0.00000 0.00035 29 3PY 0.00000 0.00000 0.00000 0.00025 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 33 2PX -0.00001 0.00007 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00013 0.00000 0.00000 0.00000 35 2PZ -0.00001 -0.00011 0.00000 0.00000 0.00000 36 3S -0.00036 -0.00120 -0.00001 0.00000 -0.00001 37 3PX -0.00043 0.00017 -0.00001 0.00001 0.00001 38 3PY 0.00006 -0.00010 0.00000 0.00000 0.00000 39 3PZ -0.00024 -0.00054 -0.00001 0.00000 0.00000 40 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00032 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 0.00001 -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 H 1S 0.00000 0.00030 0.00000 0.00000 0.00000 57 2S 0.00028 0.00235 0.00000 0.00001 0.00000 58 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 63 2PX -0.00001 0.00007 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00013 0.00000 0.00000 0.00000 65 2PZ -0.00001 -0.00011 0.00000 0.00000 0.00000 66 3S -0.00035 -0.00120 -0.00001 0.00000 -0.00001 67 3PX -0.00042 0.00017 -0.00001 0.00001 0.00001 68 3PY 0.00006 -0.00011 0.00000 0.00000 0.00000 69 3PZ -0.00024 -0.00054 -0.00001 0.00000 0.00000 70 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 75 4YZ 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 -0.00001 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 -0.00032 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 H 1S 0.00000 0.00030 0.00000 0.00000 0.00000 87 2S 0.00028 0.00235 0.00000 0.00001 0.00000 88 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00011 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00032 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00015 0.00174 0.00000 0.00000 0.00000 97 3PX 0.00003 0.00087 0.00000 0.00000 0.00000 98 3PY 0.00005 0.00033 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00003 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 -0.00003 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 -0.00007 -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 31 32 33 34 35 31 5 C 1S 2.05267 32 2S -0.01294 0.31530 33 2PX 0.00000 0.00000 0.44341 34 2PY 0.00000 0.00000 0.00000 0.39330 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.34143 36 3S -0.03294 0.23486 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11943 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09409 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.06724 40 4XX -0.00112 -0.00532 0.00000 0.00000 0.00000 41 4YY -0.00111 -0.00563 0.00000 0.00000 0.00000 42 4ZZ -0.00110 -0.00600 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 -0.00191 0.03114 0.00043 0.03701 0.06301 47 2S -0.00098 0.01437 0.00022 0.01968 0.03283 48 3PX 0.00000 0.00001 0.00112 0.00001 0.00001 49 3PY -0.00010 0.00114 0.00001 -0.00005 0.00108 50 3PZ -0.00016 0.00193 0.00002 0.00167 0.00096 51 7 H 1S -0.00194 0.03139 0.07729 0.02356 0.00001 52 2S -0.00091 0.01354 0.03699 0.01131 0.00001 53 3PX -0.00020 0.00240 0.00097 0.00143 0.00000 54 3PY -0.00006 0.00071 0.00161 0.00007 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00083 56 8 H 1S -0.00192 0.03152 0.05973 0.04074 0.00008 57 2S -0.00103 0.01513 0.03097 0.02080 0.00005 58 3PX -0.00016 0.00184 0.00015 0.00178 0.00000 59 3PY -0.00010 0.00125 0.00207 0.00002 -0.00001 60 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.00084 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00004 0.00000 0.00000 -0.00020 63 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 65 2PZ 0.00000 -0.00020 0.00000 0.00000 -0.00090 66 3S 0.00006 -0.00079 0.00000 -0.00001 -0.00343 67 3PX 0.00000 0.00000 -0.00076 0.00000 0.00000 68 3PY 0.00000 0.00001 0.00000 0.00024 0.00000 69 3PZ 0.00017 -0.00196 0.00000 0.00000 -0.00486 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 72 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00014 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 77 2S 0.00000 -0.00011 0.00005 0.00003 -0.00028 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 0.00000 0.00008 0.00000 0.00000 0.00038 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 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 87 2S 0.00000 -0.00014 0.00008 0.00008 -0.00032 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00004 -0.00005 -0.00012 -0.00002 93 2PX 0.00000 -0.00003 -0.00001 -0.00016 -0.00005 94 2PY 0.00000 -0.00010 -0.00013 -0.00019 -0.00020 95 2PZ 0.00000 -0.00006 -0.00002 -0.00016 -0.00001 96 3S 0.00004 -0.00038 -0.00137 -0.00108 -0.00029 97 3PX 0.00001 -0.00022 -0.00001 -0.00182 -0.00001 98 3PY 0.00006 -0.00056 -0.00139 -0.00008 -0.00173 99 3PZ 0.00009 -0.00108 0.00013 -0.00096 -0.00009 100 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 101 4YY 0.00000 0.00000 0.00000 0.00001 0.00002 102 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 105 4YZ 0.00000 0.00001 0.00001 0.00004 0.00002 106 14 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 107 2S 0.00000 -0.00006 -0.00003 -0.00002 -0.00007 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 0.00007 0.00003 0.00022 0.00011 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 -0.00026 -0.00055 117 2S -0.00002 0.00134 0.00004 0.00566 0.01165 118 2PX 0.00000 0.00005 0.00015 0.00009 0.00018 119 2PY -0.00012 0.00473 0.00010 0.00384 0.01808 120 2PZ -0.00026 0.01000 0.00016 0.01824 0.02761 121 3S 0.00024 -0.00391 -0.00006 0.01161 0.02641 122 3PX -0.00001 0.00008 0.00339 0.00010 0.00025 123 3PY -0.00069 0.00702 0.00021 -0.00174 0.02213 124 3PZ -0.00158 0.01565 0.00014 0.02257 0.01785 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 0.00003 0.00218 -0.00085 128 4XY 0.00000 0.00001 0.00061 0.00000 0.00001 129 4XZ 0.00000 0.00002 0.00095 0.00002 0.00002 130 4YZ -0.00009 0.00140 0.00002 -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 0.00031 -0.00014 0.00000 137 3PX 0.00002 -0.00045 -0.00012 -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 36 37 38 39 40 36 3S 0.30475 37 3PX 0.00000 0.10064 38 3PY 0.00000 0.00000 0.07609 39 3PZ 0.00000 0.00000 0.00000 0.04598 40 4XX -0.00219 0.00000 0.00000 0.00000 0.00136 41 4YY -0.00425 0.00000 0.00000 0.00000 0.00004 42 4ZZ -0.00648 0.00000 0.00000 0.00000 -0.00024 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 0.04376 0.00031 0.02666 0.03503 -0.00119 47 2S 0.02260 0.00026 0.02181 0.02924 -0.00221 48 3PX 0.00001 0.00072 0.00000 0.00000 0.00000 49 3PY 0.00071 0.00000 0.00005 0.00016 0.00000 50 3PZ 0.00104 0.00000 0.00039 -0.00009 -0.00005 51 7 H 1S 0.04700 0.05112 0.01361 0.00002 0.00243 52 2S 0.02416 0.03802 0.00970 0.00002 0.00237 53 3PX 0.00143 -0.00002 0.00030 0.00000 0.00003 54 3PY 0.00039 0.00038 0.00017 0.00000 -0.00004 55 3PZ 0.00000 0.00000 0.00000 0.00041 0.00000 56 8 H 1S 0.04372 0.03945 0.02312 0.00014 0.00098 57 2S 0.02342 0.03223 0.01865 0.00011 0.00136 58 3PX 0.00108 -0.00003 0.00036 0.00000 0.00002 59 3PY 0.00066 0.00048 0.00000 0.00000 -0.00008 60 3PZ 0.00000 0.00000 0.00000 0.00041 0.00000 61 9 C 1S 0.00006 0.00000 0.00000 0.00017 0.00000 62 2S -0.00079 0.00000 -0.00001 -0.00194 0.00000 63 2PX 0.00000 -0.00076 0.00000 0.00000 0.00000 64 2PY 0.00001 0.00000 0.00024 0.00000 0.00000 65 2PZ -0.00345 0.00000 0.00000 -0.00486 0.00000 66 3S -0.00164 0.00000 -0.00004 -0.00622 -0.00003 67 3PX 0.00000 -0.00261 0.00000 0.00000 0.00000 68 3PY 0.00004 0.00000 0.00132 0.00000 0.00000 69 3PZ -0.00630 0.00000 0.00000 -0.00563 -0.00001 70 4XX -0.00003 0.00000 0.00000 -0.00001 0.00000 71 4YY 0.00002 0.00000 0.00000 -0.00012 0.00000 72 4ZZ 0.00006 0.00000 0.00000 0.00039 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 76 10 H 1S -0.00031 -0.00021 0.00002 -0.00031 0.00000 77 2S -0.00111 -0.00018 0.00016 -0.00037 0.00001 78 3PX -0.00001 0.00000 0.00000 -0.00001 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ -0.00001 0.00001 0.00000 -0.00002 0.00000 81 11 H 1S 0.00009 0.00000 0.00002 0.00016 0.00000 82 2S 0.00103 0.00000 0.00003 0.00187 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 H 1S -0.00042 -0.00021 -0.00002 -0.00033 0.00000 87 2S -0.00153 -0.00010 0.00026 -0.00054 0.00000 88 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ -0.00001 0.00001 0.00001 -0.00002 0.00000 91 13 C 1S 0.00006 0.00006 0.00011 0.00000 0.00000 92 2S -0.00084 -0.00079 -0.00140 0.00006 0.00000 93 2PX -0.00025 -0.00001 -0.00101 -0.00004 0.00000 94 2PY -0.00139 -0.00095 -0.00097 -0.00138 0.00001 95 2PZ -0.00131 0.00013 -0.00144 -0.00007 0.00000 96 3S -0.00158 -0.00363 -0.00132 0.00010 0.00005 97 3PX -0.00016 0.00038 -0.00246 0.00073 0.00004 98 3PY -0.00134 -0.00234 0.00021 -0.00266 0.00003 99 3PZ -0.00379 0.00057 -0.00232 0.00004 0.00005 100 4XX -0.00002 0.00001 -0.00020 -0.00007 0.00000 101 4YY -0.00007 -0.00003 0.00009 0.00003 0.00000 102 4ZZ 0.00009 0.00004 0.00016 0.00003 0.00000 103 4XY -0.00003 0.00000 -0.00005 -0.00002 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 105 4YZ 0.00007 0.00004 0.00012 0.00003 0.00000 106 14 H 1S -0.00034 0.00001 -0.00067 0.00002 0.00000 107 2S -0.00097 -0.00001 -0.00057 -0.00014 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY -0.00002 0.00000 -0.00002 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00006 0.00000 0.00013 0.00008 0.00000 112 2S 0.00071 0.00015 0.00142 0.00060 -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 0.00084 0.00000 -0.00001 -0.00010 0.00000 117 2S -0.01252 -0.00002 0.00022 0.00110 -0.00017 118 2PX 0.00004 -0.00196 0.00000 0.00003 0.00001 119 2PY 0.00212 0.00005 -0.00162 0.00572 -0.00026 120 2PZ 0.00518 0.00004 0.00589 0.00545 -0.00040 121 3S -0.04547 -0.00022 -0.00083 0.00358 -0.00129 122 3PX 0.00004 -0.00034 -0.00001 0.00006 -0.00001 123 3PY -0.00032 0.00014 -0.00556 0.00859 -0.00105 124 3PZ 0.00226 0.00002 0.00834 0.00067 -0.00185 125 4XX -0.00082 -0.00001 -0.00036 -0.00027 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 -0.00028 -0.00003 -0.00008 0.00000 133 2PX -0.00044 -0.00041 0.00022 -0.00014 0.00000 134 2PY -0.00025 -0.00041 0.00008 0.00009 0.00000 135 2PZ -0.00006 -0.00012 0.00028 0.00002 0.00000 136 3S -0.00012 0.00128 -0.00051 0.00003 0.00004 137 3PX -0.00204 -0.00068 -0.00073 0.00080 0.00008 138 3PY -0.00106 -0.00068 -0.00009 0.00005 0.00000 139 3PZ 0.00014 -0.00026 0.00084 -0.00001 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 -0.00040 -0.00002 0.00003 0.00000 152 3PX -0.00012 -0.00046 0.00007 0.00013 0.00000 153 3PY -0.00010 -0.00014 -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 0.00000 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 41 42 43 44 45 41 4YY 0.00058 42 4ZZ 0.00009 0.00166 43 4XY 0.00000 0.00000 0.00114 44 4XZ 0.00000 0.00000 0.00000 0.00024 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00177 46 6 H 1S -0.00017 0.00077 0.00002 0.00004 0.00329 47 2S 0.00010 0.00140 0.00000 0.00001 0.00060 48 3PX 0.00000 0.00000 -0.00006 -0.00001 0.00000 49 3PY 0.00000 -0.00010 0.00000 0.00000 0.00003 50 3PZ -0.00003 0.00001 0.00000 0.00000 0.00006 51 7 H 1S -0.00112 -0.00115 0.00243 0.00000 0.00000 52 2S -0.00101 -0.00202 0.00042 0.00000 0.00000 53 3PX -0.00007 -0.00005 0.00003 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00005 56 8 H 1S -0.00053 -0.00112 0.00337 0.00001 0.00001 57 2S -0.00005 -0.00210 0.00061 0.00000 0.00000 58 3PX -0.00007 -0.00004 0.00003 0.00000 0.00000 59 3PY 0.00000 -0.00001 0.00005 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00006 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00002 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ -0.00001 0.00014 0.00000 0.00000 0.00000 66 3S 0.00003 0.00006 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 69 3PZ -0.00011 0.00038 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 -0.00004 0.00000 -0.00001 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 0.00000 -0.00001 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00002 -0.00005 0.00001 0.00000 0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00001 0.00000 0.00000 93 2PX 0.00001 -0.00001 0.00001 0.00000 0.00000 94 2PY 0.00002 -0.00001 0.00003 0.00002 0.00001 95 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 96 3S 0.00002 -0.00007 0.00008 0.00000 -0.00005 97 3PX 0.00005 -0.00010 0.00001 0.00000 -0.00001 98 3PY 0.00012 -0.00015 0.00009 0.00004 -0.00003 99 3PZ 0.00005 -0.00002 0.00004 0.00000 -0.00001 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00002 0.00002 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 -0.00001 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 0.00000 -0.00004 0.00000 0.00000 -0.00007 117 2S 0.00011 0.00136 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 46 47 48 49 50 46 6 H 1S 0.21393 47 2S 0.09146 0.10019 48 3PX 0.00000 0.00000 0.00013 49 3PY 0.00000 0.00000 0.00000 0.00021 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 51 7 H 1S -0.00040 -0.00521 0.00005 0.00004 0.00000 52 2S -0.00490 -0.01160 0.00015 0.00006 -0.00005 53 3PX 0.00001 -0.00006 0.00000 0.00000 0.00000 54 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 55 3PZ 0.00004 0.00013 0.00000 0.00000 0.00000 56 8 H 1S -0.00039 -0.00531 0.00003 0.00005 0.00000 57 2S -0.00509 -0.01249 0.00011 0.00011 -0.00005 58 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 59 3PY 0.00005 0.00008 0.00000 0.00000 0.00000 60 3PZ 0.00004 0.00014 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00008 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00038 0.00000 0.00000 0.00000 66 3S 0.00009 0.00103 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00002 0.00004 0.00000 0.00000 0.00000 69 3PZ 0.00016 0.00187 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 77 2S 0.00000 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 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00018 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 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 87 2S 0.00000 0.00002 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00009 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 95 2PZ -0.00001 0.00004 0.00000 0.00000 0.00000 96 3S -0.00008 -0.00031 -0.00001 0.00000 -0.00001 97 3PX -0.00034 -0.00070 0.00000 0.00000 -0.00001 98 3PY 0.00026 0.00031 -0.00001 0.00000 0.00000 99 3PZ -0.00032 0.00032 0.00001 0.00001 -0.00001 100 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00027 0.00000 0.00000 0.00000 107 2S 0.00037 0.00245 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 112 2S 0.00001 0.00001 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 0.00003 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 -0.01248 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 -0.00001 138 3PY 0.00001 0.00006 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 51 52 53 54 55 51 7 H 1S 0.21228 52 2S 0.08368 0.08876 53 3PX 0.00000 0.00000 0.00042 54 3PY 0.00000 0.00000 0.00000 0.00022 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 56 8 H 1S -0.00039 -0.00469 0.00008 0.00001 0.00000 57 2S -0.00507 -0.01088 0.00013 0.00003 0.00000 58 3PX 0.00009 0.00018 0.00001 0.00000 0.00000 59 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00011 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00005 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 65 2PZ -0.00001 -0.00028 0.00000 0.00000 0.00000 66 3S -0.00031 -0.00111 -0.00001 0.00000 -0.00001 67 3PX -0.00022 -0.00018 0.00000 0.00000 0.00001 68 3PY 0.00002 0.00015 0.00000 0.00000 0.00000 69 3PZ -0.00030 -0.00035 -0.00001 0.00000 -0.00002 70 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.00004 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00024 0.00000 0.00000 0.00000 77 2S 0.00024 0.00216 0.00000 0.00000 0.00002 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 0.00002 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00001 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 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 87 2S -0.00004 -0.00030 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00008 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.00001 -0.00042 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00012 0.00000 0.00000 0.00000 96 3S -0.00049 -0.00150 0.00000 -0.00002 0.00000 97 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 98 3PY -0.00088 -0.00231 0.00000 -0.00002 -0.00001 99 3PZ -0.00003 -0.00026 0.00000 -0.00001 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 107 2S -0.00002 -0.00022 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 0.00009 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 -0.00173 0.00000 0.00000 0.00000 120 2PZ -0.00009 -0.00121 0.00000 0.00000 0.00001 121 3S -0.00169 -0.00510 -0.00003 0.00000 0.00003 122 3PX -0.00033 -0.00307 0.00000 0.00000 0.00000 123 3PY -0.00215 -0.00464 -0.00002 0.00003 0.00008 124 3PZ -0.00175 -0.00404 -0.00002 0.00005 0.00005 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 0.00083 0.00000 0.00000 0.00000 135 2PZ -0.00001 0.00038 0.00000 0.00000 0.00000 136 3S 0.00045 0.00156 0.00000 0.00001 0.00000 137 3PX 0.00027 0.00218 0.00001 0.00000 0.00001 138 3PY -0.00015 0.00254 0.00002 0.00002 0.00001 139 3PZ -0.00003 0.00133 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 0.00016 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00007 0.00000 0.00000 0.00000 151 3S -0.00001 0.00093 0.00000 0.00000 0.00000 152 3PX -0.00007 -0.00005 0.00001 0.00000 0.00000 153 3PY -0.00003 0.00080 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 56 57 58 59 60 56 8 H 1S 0.21361 57 2S 0.08994 0.09660 58 3PX 0.00000 0.00000 0.00033 59 3PY 0.00000 0.00000 0.00000 0.00029 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00007 0.00000 0.00000 0.00000 65 2PZ -0.00002 -0.00032 0.00000 0.00000 0.00000 66 3S -0.00042 -0.00153 -0.00001 0.00000 -0.00001 67 3PX -0.00021 -0.00010 0.00000 0.00000 0.00001 68 3PY -0.00002 0.00025 0.00000 0.00000 0.00001 69 3PZ -0.00034 -0.00053 0.00000 0.00000 -0.00002 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 77 2S -0.00002 -0.00030 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 0.00000 0.00000 0.00000 0.00000 82 2S 0.00001 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 H 1S 0.00000 0.00033 0.00000 0.00000 0.00000 87 2S 0.00033 0.00258 0.00000 0.00000 0.00002 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00008 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00010 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00021 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 96 3S 0.00008 0.00099 0.00000 0.00000 0.00000 97 3PX 0.00011 0.00081 0.00000 0.00000 0.00000 98 3PY 0.00011 0.00110 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00022 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00005 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 0.00007 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 -0.00015 -0.00244 0.00000 0.00000 0.00001 120 2PZ -0.00009 -0.00121 0.00000 0.00001 0.00001 121 3S -0.00239 -0.00602 -0.00002 -0.00001 0.00004 122 3PX -0.00004 -0.00112 0.00000 0.00000 -0.00001 123 3PY -0.00167 -0.00550 -0.00002 0.00004 0.00008 124 3PZ -0.00199 -0.00441 -0.00002 0.00005 0.00005 125 4XX 0.00000 0.00009 0.00000 0.00000 0.00000 126 4YY 0.00005 0.00033 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 0.00016 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 61 62 63 64 65 61 9 C 1S 2.05266 62 2S -0.01294 0.31529 63 2PX 0.00000 0.00000 0.44340 64 2PY 0.00000 0.00000 0.00000 0.39175 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.34299 66 3S -0.03293 0.23481 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.11945 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09336 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.06798 70 4XX -0.00112 -0.00532 0.00000 0.00000 0.00000 71 4YY -0.00111 -0.00563 0.00000 0.00000 0.00000 72 4ZZ -0.00110 -0.00599 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S -0.00194 0.03139 0.07734 0.02349 0.00002 77 2S -0.00091 0.01354 0.03704 0.01127 0.00002 78 3PX -0.00020 0.00240 0.00097 0.00142 0.00000 79 3PY -0.00006 0.00071 0.00161 0.00007 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00083 81 11 H 1S -0.00191 0.03114 0.00046 0.03588 0.06411 82 2S -0.00098 0.01437 0.00023 0.01908 0.03341 83 3PX 0.00000 0.00001 0.00112 0.00001 0.00002 84 3PY -0.00010 0.00110 0.00001 -0.00005 0.00105 85 3PZ -0.00016 0.00196 0.00002 0.00163 0.00101 86 12 H 1S -0.00192 0.03151 0.05964 0.04076 0.00015 87 2S -0.00103 0.01513 0.03092 0.02080 0.00009 88 3PX -0.00016 0.00184 0.00015 0.00178 0.00001 89 3PY -0.00010 0.00125 0.00208 0.00002 -0.00001 90 3PZ 0.00000 0.00001 -0.00001 -0.00002 0.00085 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00004 -0.00005 -0.00013 -0.00002 93 2PX 0.00000 -0.00003 -0.00001 -0.00016 -0.00005 94 2PY 0.00000 -0.00010 -0.00013 -0.00020 -0.00020 95 2PZ 0.00000 -0.00006 -0.00002 -0.00016 -0.00001 96 3S 0.00004 -0.00038 -0.00137 -0.00110 -0.00027 97 3PX 0.00001 -0.00022 -0.00001 -0.00183 0.00000 98 3PY 0.00006 -0.00058 -0.00140 -0.00012 -0.00171 99 3PZ 0.00009 -0.00106 0.00014 -0.00095 -0.00007 100 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 101 4YY 0.00000 0.00000 0.00000 0.00002 0.00002 102 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 105 4YZ 0.00000 0.00001 0.00001 0.00004 0.00002 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00007 0.00003 0.00022 0.00011 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 -0.00006 -0.00003 -0.00002 -0.00006 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 0.00003 0.00584 0.01147 118 2PX 0.00000 0.00005 0.00015 0.00009 0.00017 119 2PY -0.00013 0.00489 0.00009 0.00426 0.01838 120 2PZ -0.00026 0.00985 0.00015 0.01856 0.02660 121 3S 0.00024 -0.00391 -0.00006 0.01202 0.02600 122 3PX -0.00001 0.00007 0.00340 0.00009 0.00023 123 3PY -0.00072 0.00727 0.00020 -0.00152 0.02250 124 3PZ -0.00156 0.01543 0.00012 0.02296 0.01689 125 4XX 0.00000 -0.00028 0.00000 -0.00027 -0.00030 126 4YY 0.00000 0.00007 0.00001 -0.00047 0.00062 127 4ZZ -0.00005 0.00116 0.00002 0.00218 -0.00088 128 4XY 0.00000 0.00001 0.00063 0.00000 0.00001 129 4XZ 0.00000 0.00001 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 0.00030 -0.00013 0.00000 137 3PX 0.00002 -0.00045 -0.00012 -0.00056 0.00015 138 3PY 0.00000 -0.00005 -0.00008 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 66 67 68 69 70 66 3S 0.30463 67 3PX 0.00000 0.10067 68 3PY 0.00000 0.00000 0.07536 69 3PZ 0.00000 0.00000 0.00000 0.04671 70 4XX -0.00219 0.00000 0.00000 0.00000 0.00136 71 4YY -0.00431 0.00000 0.00000 0.00000 0.00004 72 4ZZ -0.00641 0.00000 0.00000 0.00000 -0.00024 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.04699 0.05117 0.01353 0.00005 0.00244 77 2S 0.02417 0.03808 0.00964 0.00004 0.00238 78 3PX 0.00143 -0.00002 0.00029 0.00000 0.00003 79 3PY 0.00039 0.00038 0.00017 0.00000 -0.00004 80 3PZ 0.00000 0.00000 0.00000 0.00042 0.00000 81 11 H 1S 0.04375 0.00033 0.02593 0.03575 -0.00119 82 2S 0.02258 0.00028 0.02121 0.02982 -0.00221 83 3PX 0.00001 0.00072 0.00000 0.00000 0.00000 84 3PY 0.00069 0.00000 0.00005 0.00015 0.00000 85 3PZ 0.00106 0.00000 0.00038 -0.00009 -0.00005 86 12 H 1S 0.04372 0.03939 0.02310 0.00024 0.00098 87 2S 0.02343 0.03218 0.01864 0.00019 0.00135 88 3PX 0.00108 -0.00003 0.00036 0.00000 0.00002 89 3PY 0.00066 0.00048 0.00000 0.00000 -0.00008 90 3PZ 0.00001 0.00000 -0.00001 0.00042 0.00000 91 13 C 1S 0.00006 0.00006 0.00011 0.00000 0.00000 92 2S -0.00084 -0.00080 -0.00141 0.00007 0.00000 93 2PX -0.00025 -0.00001 -0.00102 -0.00003 0.00000 94 2PY -0.00143 -0.00096 -0.00103 -0.00135 0.00001 95 2PZ -0.00128 0.00013 -0.00142 -0.00006 0.00000 96 3S -0.00157 -0.00364 -0.00135 0.00013 0.00005 97 3PX -0.00017 0.00037 -0.00247 0.00074 0.00004 98 3PY -0.00142 -0.00236 0.00017 -0.00262 0.00003 99 3PZ -0.00371 0.00058 -0.00231 0.00005 0.00005 100 4XX -0.00002 0.00001 -0.00021 -0.00007 0.00000 101 4YY -0.00007 -0.00003 0.00010 0.00004 0.00000 102 4ZZ 0.00009 0.00004 0.00015 0.00003 0.00000 103 4XY -0.00003 0.00000 -0.00005 -0.00002 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 105 4YZ 0.00007 0.00004 0.00012 0.00002 0.00000 106 14 H 1S 0.00006 0.00000 0.00013 0.00008 0.00000 107 2S 0.00071 0.00015 0.00144 0.00058 -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 -0.00034 0.00001 -0.00067 0.00002 0.00000 112 2S -0.00097 -0.00001 -0.00057 -0.00012 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY -0.00002 0.00000 -0.00002 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 N 1S 0.00084 0.00000 -0.00001 -0.00010 0.00000 117 2S -0.01252 -0.00002 0.00024 0.00110 -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 0.00003 0.00598 0.00514 -0.00040 121 3S -0.04548 -0.00021 -0.00080 0.00355 -0.00129 122 3PX 0.00004 -0.00035 -0.00001 0.00006 -0.00001 123 3PY -0.00030 0.00014 -0.00550 0.00872 -0.00108 124 3PZ 0.00226 0.00001 0.00847 0.00036 -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 -0.00014 0.00000 134 2PY -0.00025 -0.00041 0.00008 0.00008 0.00000 135 2PZ -0.00006 -0.00012 0.00027 0.00001 0.00000 136 3S -0.00012 0.00127 -0.00050 0.00003 0.00004 137 3PX -0.00204 -0.00067 -0.00072 0.00079 0.00008 138 3PY -0.00106 -0.00069 -0.00007 0.00004 0.00000 139 3PZ 0.00016 -0.00025 0.00082 -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 -0.00045 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 0.00000 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 4YY 0.00059 72 4ZZ 0.00010 0.00165 73 4XY 0.00000 0.00000 0.00114 74 4XZ 0.00000 0.00000 0.00000 0.00024 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 76 10 H 1S -0.00112 -0.00114 0.00242 0.00000 0.00000 77 2S -0.00101 -0.00202 0.00042 0.00000 0.00000 78 3PX -0.00007 -0.00005 0.00003 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00005 81 11 H 1S -0.00023 0.00086 0.00002 0.00004 0.00325 82 2S 0.00003 0.00148 0.00000 0.00001 0.00059 83 3PX 0.00000 0.00000 -0.00006 -0.00002 0.00000 84 3PY 0.00000 -0.00010 0.00000 0.00000 0.00002 85 3PZ -0.00003 0.00001 0.00000 0.00000 0.00006 86 12 H 1S -0.00053 -0.00112 0.00336 0.00002 0.00001 87 2S -0.00004 -0.00209 0.00060 0.00000 0.00000 88 3PX -0.00007 -0.00004 0.00003 0.00000 0.00000 89 3PY 0.00000 -0.00001 0.00005 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00006 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00001 0.00000 0.00000 93 2PX 0.00001 -0.00001 0.00001 0.00000 0.00000 94 2PY 0.00002 -0.00001 0.00003 0.00001 0.00001 95 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 96 3S 0.00002 -0.00007 0.00008 0.00000 -0.00005 97 3PX 0.00005 -0.00010 0.00001 0.00000 -0.00001 98 3PY 0.00012 -0.00015 0.00009 0.00004 -0.00003 99 3PZ 0.00005 -0.00001 0.00004 0.00000 -0.00001 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00001 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 -0.00003 0.00002 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 0.00000 -0.00004 0.00000 0.00000 -0.00007 117 2S 0.00014 0.00131 0.00001 0.00002 0.00172 118 2PX 0.00000 0.00002 0.00045 0.00061 0.00002 119 2PY -0.00029 0.00234 0.00000 0.00002 0.00060 120 2PZ 0.00054 0.00018 0.00002 0.00003 0.00327 121 3S 0.00059 0.00345 0.00001 0.00002 0.00180 122 3PX 0.00001 0.00003 0.00046 0.00076 0.00001 123 3PY -0.00076 0.00288 0.00000 0.00001 -0.00005 124 3PZ 0.00111 0.00042 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 76 77 78 79 80 76 10 H 1S 0.21227 77 2S 0.08371 0.08879 78 3PX 0.00000 0.00000 0.00042 79 3PY 0.00000 0.00000 0.00000 0.00022 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 81 11 H 1S -0.00040 -0.00490 0.00001 0.00004 0.00004 82 2S -0.00521 -0.01161 -0.00006 0.00008 0.00014 83 3PX 0.00005 0.00015 0.00000 0.00000 0.00000 84 3PY 0.00004 0.00006 0.00000 0.00000 0.00000 85 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 86 12 H 1S -0.00039 -0.00469 0.00008 0.00001 0.00000 87 2S -0.00507 -0.01090 0.00013 0.00003 0.00000 88 3PX 0.00009 0.00018 0.00001 0.00000 0.00000 89 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00008 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.00001 -0.00042 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00011 0.00000 0.00000 0.00000 96 3S -0.00049 -0.00150 0.00000 -0.00002 0.00000 97 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 98 3PY -0.00088 -0.00232 0.00000 -0.00002 -0.00001 99 3PZ -0.00002 -0.00024 0.00000 -0.00001 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 0.00009 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 -0.00002 -0.00022 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 -0.00119 0.00000 0.00000 0.00001 121 3S -0.00170 -0.00509 -0.00003 0.00000 0.00003 122 3PX -0.00033 -0.00305 0.00000 0.00000 0.00000 123 3PY -0.00218 -0.00474 -0.00003 0.00003 0.00008 124 3PZ -0.00171 -0.00395 -0.00002 0.00005 0.00004 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 0.00083 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 0.00257 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 0.00009 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 0.00092 0.00000 0.00000 0.00000 152 3PX -0.00007 -0.00005 0.00001 0.00000 0.00000 153 3PY -0.00003 0.00081 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 81 82 83 84 85 81 11 H 1S 0.21392 82 2S 0.09146 0.10019 83 3PX 0.00000 0.00000 0.00013 84 3PY 0.00000 0.00000 0.00000 0.00020 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 86 12 H 1S -0.00039 -0.00531 0.00003 0.00005 0.00000 87 2S -0.00510 -0.01249 0.00011 0.00011 -0.00005 88 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 89 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 90 3PZ 0.00004 0.00014 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00009 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 95 2PZ -0.00001 0.00004 0.00000 0.00000 0.00000 96 3S -0.00008 -0.00032 -0.00001 0.00000 -0.00001 97 3PX -0.00034 -0.00070 0.00000 0.00000 -0.00001 98 3PY 0.00026 0.00032 -0.00001 0.00000 0.00000 99 3PZ -0.00033 0.00030 0.00001 0.00001 -0.00001 100 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 105 4YZ 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 0.00001 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 0.00027 0.00000 0.00000 0.00000 112 2S 0.00037 0.00245 0.00000 0.00001 0.00001 113 3PX 0.00000 0.00000 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 -0.00006 -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 -0.00472 0.00000 0.00000 0.00002 121 3S -0.00233 -0.00532 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 -0.01244 0.00000 0.00003 0.00016 125 4XX 0.00000 -0.00009 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 86 87 88 89 90 86 12 H 1S 0.21359 87 2S 0.08993 0.09658 88 3PX 0.00000 0.00000 0.00033 89 3PY 0.00000 0.00000 0.00000 0.00029 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00008 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00010 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00021 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 96 3S 0.00008 0.00099 0.00000 0.00000 0.00000 97 3PX 0.00011 0.00081 0.00000 0.00000 0.00000 98 3PY 0.00011 0.00111 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00021 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00014 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 -0.00005 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 0.00007 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 -0.00016 -0.00248 0.00000 0.00000 0.00001 120 2PZ -0.00008 -0.00116 0.00000 0.00001 0.00001 121 3S -0.00239 -0.00600 -0.00002 -0.00001 0.00004 122 3PX -0.00004 -0.00113 0.00000 0.00000 -0.00001 123 3PY -0.00172 -0.00562 -0.00002 0.00004 0.00009 124 3PZ -0.00194 -0.00427 -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 91 92 93 94 95 91 13 C 1S 2.05186 92 2S -0.01246 0.31760 93 2PX 0.00000 0.00000 0.34118 94 2PY 0.00000 0.00000 0.00000 0.37947 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.45683 96 3S -0.03633 0.23949 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.07250 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.07947 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.12497 100 4XX -0.00111 -0.00509 0.00000 0.00000 0.00000 101 4YY -0.00108 -0.00566 0.00000 0.00000 0.00000 102 4ZZ -0.00107 -0.00542 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S -0.00188 0.03125 0.00137 0.03208 0.06724 107 2S -0.00089 0.01325 0.00059 0.01523 0.03252 108 3PX 0.00000 0.00004 0.00072 -0.00001 0.00002 109 3PY -0.00007 0.00095 0.00001 -0.00001 0.00194 110 3PZ -0.00018 0.00206 0.00007 0.00174 0.00048 111 15 H 1S -0.00188 0.03126 0.00136 0.03088 0.06845 112 2S -0.00089 0.01326 0.00058 0.01465 0.03308 113 3PX 0.00000 0.00004 0.00072 -0.00001 0.00002 114 3PY -0.00007 0.00092 0.00001 -0.00001 0.00192 115 3PZ -0.00018 0.00210 0.00007 0.00171 0.00053 116 16 N 1S 0.00000 -0.00006 -0.00037 -0.00034 0.00000 117 2S -0.00002 0.00132 0.00813 0.00732 0.00000 118 2PX -0.00022 0.00853 0.01615 0.02126 0.00000 119 2PY -0.00016 0.00680 0.01924 0.01002 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 121 3S 0.00037 -0.00348 0.01499 0.01805 0.00000 122 3PX -0.00127 0.01318 0.00777 0.02737 0.00000 123 3PY -0.00082 0.01026 0.02210 0.00265 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 -0.00190 -0.00053 0.00000 132 2S -0.00037 0.01019 0.03306 0.00962 0.00000 133 2PX -0.00130 0.02193 0.04616 0.02192 0.00000 134 2PY -0.00030 0.00490 0.02046 -0.00023 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00351 136 3S 0.00051 0.00234 0.03256 0.00952 0.00000 137 3PX 0.00140 0.00128 0.00115 0.00272 0.00000 138 3PY 0.00037 -0.00022 0.00207 0.00068 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00211 140 4XX -0.00013 0.00197 0.00070 0.00154 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 0.00121 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 -0.00062 -0.00338 -0.00130 0.00000 153 3PY 0.00002 -0.00042 -0.00075 -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 96 97 98 99 100 96 3S 0.39746 97 3PX 0.00000 0.07005 98 3PY 0.00000 0.00000 0.06038 99 3PZ 0.00000 0.00000 0.00000 0.10677 100 4XX -0.00748 0.00000 0.00000 0.00000 0.00198 101 4YY -0.00496 0.00000 0.00000 0.00000 -0.00001 102 4ZZ -0.00207 0.00000 0.00000 0.00000 -0.00025 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.04612 0.00142 0.01668 0.04575 -0.00114 107 2S 0.02394 0.00092 0.01253 0.03491 -0.00212 108 3PX 0.00003 0.00039 -0.00001 0.00000 0.00000 109 3PY 0.00053 0.00000 0.00002 0.00046 -0.00001 110 3PZ 0.00125 0.00003 0.00032 -0.00005 -0.00005 111 15 H 1S 0.04609 0.00141 0.01597 0.04647 -0.00114 112 2S 0.02390 0.00092 0.01199 0.03544 -0.00212 113 3PX 0.00003 0.00039 -0.00001 0.00000 0.00000 114 3PY 0.00050 0.00000 0.00003 0.00046 0.00000 115 3PZ 0.00127 0.00003 0.00031 -0.00005 -0.00005 116 16 N 1S 0.00094 0.00012 -0.00003 0.00000 -0.00002 117 2S -0.01321 -0.00132 0.00052 0.00000 0.00077 118 2PX 0.00826 0.00193 0.00966 0.00000 -0.00051 119 2PY 0.00160 0.00840 0.00031 0.00000 0.00193 120 2PZ 0.00000 0.00000 0.00000 -0.00189 0.00000 121 3S -0.05117 -0.00573 0.00283 0.00000 0.00277 122 3PX 0.00833 -0.00143 0.01379 0.00000 -0.00056 123 3PY -0.00451 0.01038 -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 0.00080 -0.00003 0.00000 -0.00016 132 2S -0.01768 0.00530 0.00370 0.00000 0.00247 133 2PX 0.04257 0.01429 0.01369 0.00000 -0.00004 134 2PY 0.00988 0.01656 -0.00367 0.00000 0.00211 135 2PZ 0.00000 0.00000 0.00000 0.00212 0.00000 136 3S -0.04312 0.01292 0.00430 0.00000 0.00313 137 3PX -0.03876 -0.00061 -0.00345 0.00000 0.00045 138 3PY -0.00978 0.00110 0.00270 0.00000 0.00173 139 3PZ 0.00000 0.00000 0.00000 -0.00568 0.00000 140 4XX 0.00317 0.00137 0.00102 0.00000 0.00011 141 4YY 0.00160 -0.00003 -0.00024 0.00000 -0.00020 142 4ZZ 0.00070 0.00031 -0.00003 0.00000 -0.00004 143 4XY 0.00051 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 -0.00754 -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 0.00094 -0.00324 -0.00022 0.00000 -0.00010 152 3PX -0.01618 -0.01682 -0.00607 0.00000 -0.00009 153 3PY -0.00584 -0.00208 0.00006 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 101 102 103 104 105 101 4YY 0.00096 102 4ZZ 0.00004 0.00133 103 4XY 0.00000 0.00000 0.00196 104 4XZ 0.00000 0.00000 0.00000 0.00057 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00137 106 14 H 1S -0.00084 0.00161 0.00004 0.00009 0.00298 107 2S -0.00037 0.00180 0.00001 0.00002 0.00056 108 3PX 0.00000 0.00000 -0.00004 0.00001 0.00000 109 3PY 0.00000 -0.00005 0.00000 0.00000 0.00003 110 3PZ -0.00007 0.00003 0.00000 0.00000 0.00003 111 15 H 1S -0.00088 0.00172 0.00004 0.00009 0.00292 112 2S -0.00044 0.00188 0.00001 0.00002 0.00055 113 3PX 0.00000 -0.00001 -0.00004 0.00001 0.00000 114 3PY 0.00000 -0.00005 0.00000 0.00000 0.00002 115 3PZ -0.00007 0.00003 0.00000 0.00000 0.00003 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 0.00137 -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 0.00226 -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 -0.00031 -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 0.00071 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 106 107 108 109 110 106 14 H 1S 0.21273 107 2S 0.08460 0.08904 108 3PX 0.00000 0.00000 0.00009 109 3PY 0.00000 0.00000 0.00000 0.00025 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 111 15 H 1S -0.00036 -0.00483 0.00000 0.00000 0.00009 112 2S -0.00483 -0.01142 0.00000 0.00000 0.00016 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 0.00009 0.00016 0.00000 0.00000 0.00001 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 -0.00005 -0.00080 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 -0.00239 -0.00574 0.00002 0.00001 -0.00003 122 3PX -0.00144 -0.00292 0.00001 0.00006 -0.00002 123 3PY -0.00285 -0.00797 0.00006 0.00007 -0.00003 124 3PZ -0.00039 -0.00215 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 -0.00228 0.00003 0.00002 0.00000 134 2PY -0.00019 -0.00190 0.00003 0.00001 0.00000 135 2PZ -0.00003 -0.00129 0.00001 0.00001 0.00000 136 3S -0.00316 -0.00740 0.00009 0.00001 -0.00005 137 3PX -0.00031 -0.00020 -0.00001 -0.00001 -0.00002 138 3PY -0.00096 -0.00276 0.00004 0.00000 0.00000 139 3PZ -0.00165 -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 0.00007 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 0.00098 0.00000 0.00000 0.00000 153 3PY -0.00006 -0.00050 0.00000 0.00000 0.00000 154 3PZ -0.00008 -0.00082 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 111 112 113 114 115 111 15 H 1S 0.21272 112 2S 0.08458 0.08899 113 3PX 0.00000 0.00000 0.00009 114 3PY 0.00000 0.00000 0.00000 0.00025 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 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 -0.00292 0.00001 0.00006 -0.00002 123 3PY -0.00281 -0.00785 0.00006 0.00007 -0.00003 124 3PZ -0.00043 -0.00226 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 -0.00295 0.00002 0.00001 0.00000 133 2PX -0.00031 -0.00228 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 -0.00029 -0.00018 -0.00001 -0.00001 -0.00002 138 3PY -0.00091 -0.00263 0.00004 0.00000 0.00000 139 3PZ -0.00169 -0.00492 0.00005 0.00001 0.00000 140 4XX -0.00001 -0.00024 0.00000 0.00000 0.00000 141 4YY 0.00003 0.00027 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 0.00020 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 -0.00006 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 0.00098 0.00000 0.00000 0.00000 153 3PY -0.00005 -0.00047 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 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 0.52785 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.53769 121 3S -0.04002 0.39682 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.15774 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 0.16513 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 -0.00081 -0.00367 0.00034 0.00000 138 3PY 0.00001 -0.00019 -0.00016 0.00044 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 0.67816 122 3PX 0.00000 0.18021 123 3PY 0.00000 0.00000 0.18638 124 3PZ 0.00000 0.00000 0.00000 0.19174 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 -0.00281 -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 -0.00034 -0.00910 0.00016 0.00000 0.00031 137 3PX -0.00453 -0.00803 0.00047 0.00000 0.00031 138 3PY -0.00154 -0.00032 0.00327 0.00000 0.00005 139 3PZ 0.00000 0.00000 0.00000 -0.00185 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 -0.00003 -0.00010 -0.00001 0.00000 0.00000 152 3PX -0.00054 -0.00067 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 0.34966 133 2PX 0.00000 0.00000 0.42697 134 2PY 0.00000 0.00000 0.00000 0.38328 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.36008 136 3S -0.02325 0.18572 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 -0.01759 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.07838 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.11512 140 4XX -0.00137 -0.00057 0.00000 0.00000 0.00000 141 4YY -0.00101 -0.01010 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 -0.00365 -0.00095 0.00000 147 2S -0.00087 0.01268 0.03656 0.00903 0.00000 148 2PX -0.00517 0.05950 0.04613 0.05938 0.00000 149 2PY -0.00146 0.01779 0.05827 0.00880 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.05478 151 3S -0.00493 0.01518 0.03250 0.00930 0.00000 152 3PX -0.00911 0.06082 0.00546 0.02970 0.00000 153 3PY -0.00278 0.01977 0.02894 0.02586 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.06345 155 4XX -0.00066 0.00579 0.00125 0.00794 0.00000 156 4YY 0.00007 -0.00052 0.00104 -0.00006 0.00000 157 4ZZ 0.00002 -0.00151 -0.00247 -0.00075 0.00000 158 4XY -0.00066 0.00317 0.00561 0.00048 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00678 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00172 136 137 138 139 140 136 3S 0.20642 137 3PX 0.00000 0.10629 138 3PY 0.00000 0.00000 0.10156 139 3PZ 0.00000 0.00000 0.00000 0.11599 140 4XX -0.00284 0.00000 0.00000 0.00000 0.00164 141 4YY -0.00467 0.00000 0.00000 0.00000 -0.00009 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 -0.03206 -0.02824 -0.00944 0.00000 0.00441 148 2PX 0.03206 -0.00262 0.00317 0.00000 -0.00589 149 2PY 0.00708 0.00297 0.03046 0.00000 0.00087 150 2PZ 0.00000 0.00000 0.00000 0.04901 0.00000 151 3S -0.09114 -0.03884 -0.01219 0.00000 0.00781 152 3PX 0.04473 0.01744 0.00369 0.00000 -0.00372 153 3PY 0.01114 0.00295 0.05200 0.00000 0.00055 154 3PZ 0.00000 0.00000 0.00000 0.07436 0.00000 155 4XX 0.00622 -0.00463 0.00188 0.00000 -0.00058 156 4YY 0.00039 0.00406 -0.00120 0.00000 0.00014 157 4ZZ -0.00080 0.00309 0.00067 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 0.00029 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 -0.00065 -0.00100 0.00314 0.00000 0.00000 148 2PX -0.00110 -0.00137 0.00064 0.00000 0.00000 149 2PY 0.00024 -0.00034 0.00029 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00409 0.00135 151 3S -0.00097 -0.00358 0.00176 0.00000 0.00000 152 3PX -0.00089 -0.00238 0.00004 0.00000 0.00000 153 3PY -0.00121 -0.00063 0.00068 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00196 0.00065 155 4XX 0.00001 -0.00011 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 0.44735 148 2PX 0.00000 0.00000 0.56216 149 2PY 0.00000 0.00000 0.00000 0.44527 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.42976 151 3S -0.04983 0.48308 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.14806 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.12250 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 -0.00924 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 0.88574 152 3PX 0.00000 0.14521 153 3PY 0.00000 0.00000 0.12527 154 3PZ 0.00000 0.00000 0.00000 0.12285 155 4XX -0.01905 0.00000 0.00000 0.00000 0.00390 156 4YY -0.01331 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 0.00183 157 4ZZ 0.00024 0.00106 158 4XY 0.00000 0.00000 0.00246 159 4XZ 0.00000 0.00000 0.00000 0.00199 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00048 Gross orbital populations: 1 1 1 C 1S 1.99212 2 2S 0.69528 3 2PX 0.60761 4 2PY 0.71572 5 2PZ 0.76728 6 3S 0.60998 7 3PX 0.16561 8 3PY 0.29130 9 3PZ 0.35014 10 4XX -0.00492 11 4YY -0.01209 12 4ZZ -0.00848 13 4XY 0.01290 14 4XZ 0.00208 15 4YZ 0.00981 16 2 H 1S 0.52537 17 2S 0.27735 18 3PX 0.00169 19 3PY 0.00416 20 3PZ 0.00607 21 3 H 1S 0.52538 22 2S 0.27741 23 3PX 0.00169 24 3PY 0.00422 25 3PZ 0.00602 26 4 H 1S 0.52432 27 2S 0.27391 28 3PX 0.00555 29 3PY 0.00411 30 3PZ 0.00228 31 5 C 1S 1.99208 32 2S 0.69459 33 2PX 0.77305 34 2PY 0.69797 35 2PZ 0.61939 36 3S 0.61501 37 3PX 0.36039 38 3PY 0.27444 39 3PZ 0.18226 40 4XX -0.00812 41 4YY -0.01195 42 4ZZ -0.00594 43 4XY 0.00943 44 4XZ 0.00186 45 4YZ 0.01364 46 6 H 1S 0.52552 47 2S 0.27897 48 3PX 0.00230 49 3PY 0.00341 50 3PZ 0.00616 51 7 H 1S 0.52216 52 2S 0.26126 53 3PX 0.00680 54 3PY 0.00368 55 3PZ 0.00165 56 8 H 1S 0.52490 57 2S 0.27570 58 3PX 0.00547 59 3PY 0.00480 60 3PZ 0.00164 61 9 C 1S 1.99208 62 2S 0.69457 63 2PX 0.77304 64 2PY 0.69564 65 2PZ 0.62176 66 3S 0.61493 67 3PX 0.36048 68 3PY 0.27183 69 3PZ 0.18491 70 4XX -0.00813 71 4YY -0.01191 72 4ZZ -0.00601 73 4XY 0.00945 74 4XZ 0.00184 75 4YZ 0.01369 76 10 H 1S 0.52216 77 2S 0.26129 78 3PX 0.00679 79 3PY 0.00368 80 3PZ 0.00165 81 11 H 1S 0.52550 82 2S 0.27897 83 3PX 0.00230 84 3PY 0.00334 85 3PZ 0.00623 86 12 H 1S 0.52487 87 2S 0.27568 88 3PX 0.00546 89 3PY 0.00480 90 3PZ 0.00164 91 13 C 1S 1.99236 92 2S 0.69444 93 2PX 0.62615 94 2PY 0.67480 95 2PZ 0.78775 96 3S 0.55970 97 3PX 0.16436 98 3PY 0.20938 99 3PZ 0.36893 100 4XX -0.00158 101 4YY -0.00992 102 4ZZ -0.00827 103 4XY 0.01531 104 4XZ 0.00440 105 4YZ 0.01101 106 14 H 1S 0.51997 107 2S 0.24858 108 3PX 0.00159 109 3PY 0.00420 110 3PZ 0.00615 111 15 H 1S 0.51997 112 2S 0.24852 113 3PX 0.00159 114 3PY 0.00412 115 3PZ 0.00623 116 16 N 1S 1.99180 117 2S 0.78079 118 2PX 0.81235 119 2PY 0.81929 120 2PZ 0.83214 121 3S 0.89657 122 3PX 0.41731 123 3PY 0.41570 124 3PZ 0.42413 125 4XX -0.00354 126 4YY -0.00515 127 4ZZ -0.00294 128 4XY 0.01280 129 4XZ 0.00790 130 4YZ 0.01193 131 17 C 1S 1.99209 132 2S 0.72393 133 2PX 0.76744 134 2PY 0.65636 135 2PZ 0.60709 136 3S 0.33043 137 3PX -0.00520 138 3PY 0.24531 139 3PZ 0.33938 140 4XX 0.00946 141 4YY -0.01759 142 4ZZ -0.02719 143 4XY 0.01019 144 4XZ 0.01044 145 4YZ 0.00368 146 18 N 1S 1.99293 147 2S 0.85931 148 2PX 0.87997 149 2PY 0.69032 150 2PZ 0.65764 151 3S 1.18702 152 3PX 0.39493 153 3PY 0.37654 154 3PZ 0.37853 155 4XX -0.01174 156 4YY -0.01693 157 4ZZ -0.02106 158 4XY 0.01243 159 4XZ 0.01164 160 4YZ 0.00291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926296 0.389352 0.389362 0.391933 -0.043536 -0.002733 2 H 0.389352 0.495925 -0.023103 -0.022238 0.003738 0.000011 3 H 0.389362 -0.023103 0.496043 -0.022246 -0.002941 0.003114 4 H 0.391933 -0.022238 -0.022246 0.488253 -0.003014 -0.000379 5 C -0.043536 0.003738 -0.002941 -0.003014 4.953226 0.388610 6 H -0.002733 0.000011 0.003114 -0.000379 0.388610 0.497769 7 H 0.003517 -0.000174 0.000026 -0.000007 0.387877 -0.021622 8 H -0.002940 0.000032 -0.000406 0.002967 0.389951 -0.022764 9 C -0.043458 -0.002927 0.003737 -0.003001 -0.044224 0.003665 10 H 0.003514 0.000025 -0.000174 -0.000007 -0.002690 0.000029 11 H -0.002723 0.003103 0.000011 -0.000379 0.003664 -0.000188 12 H -0.002935 -0.000402 0.000032 0.002960 -0.003282 0.000030 13 C -0.045903 -0.003083 -0.003118 0.003616 -0.042364 -0.001292 14 H -0.002249 -0.000473 0.003467 -0.000017 -0.002927 0.003121 15 H -0.002249 0.003446 -0.000469 -0.000018 0.003578 0.000016 16 N 0.234953 -0.028717 -0.028748 -0.028043 0.229764 -0.029781 17 C 0.004184 0.000127 0.000125 -0.000216 -0.005734 -0.001215 18 N -0.000043 0.000001 0.000001 0.000000 -0.001593 -0.000020 7 8 9 10 11 12 1 C 0.003517 -0.002940 -0.043458 0.003514 -0.002723 -0.002935 2 H -0.000174 0.000032 -0.002927 0.000025 0.003103 -0.000402 3 H 0.000026 -0.000406 0.003737 -0.000174 0.000011 0.000032 4 H -0.000007 0.002967 -0.003001 -0.000007 -0.000379 0.002960 5 C 0.387877 0.389951 -0.044224 -0.002690 0.003664 -0.003282 6 H -0.021622 -0.022764 0.003665 0.000029 -0.000188 0.000030 7 H 0.469154 -0.020525 -0.002677 0.002663 0.000029 -0.000364 8 H -0.020525 0.490812 -0.003285 -0.000363 0.000030 0.003275 9 C -0.002677 -0.003285 4.953078 0.387892 0.388592 0.389961 10 H 0.002663 -0.000363 0.387892 0.469224 -0.021630 -0.020548 11 H 0.000029 0.000030 0.388592 -0.021630 0.497748 -0.022770 12 H -0.000364 0.003275 0.389961 -0.020548 -0.022770 0.490760 13 C -0.006146 0.003880 -0.042345 -0.006119 -0.001317 0.003876 14 H -0.000255 -0.000047 0.003579 0.000103 0.000015 -0.000145 15 H 0.000103 -0.000144 -0.002916 -0.000259 0.003124 -0.000046 16 N -0.027989 -0.028173 0.229781 -0.027978 -0.029747 -0.028146 17 C 0.009707 0.000178 -0.005716 0.009671 -0.001196 0.000174 18 N 0.002237 0.000025 -0.001575 0.002218 -0.000019 0.000025 13 14 15 16 17 18 1 C -0.045903 -0.002249 -0.002249 0.234953 0.004184 -0.000043 2 H -0.003083 -0.000473 0.003446 -0.028717 0.000127 0.000001 3 H -0.003118 0.003467 -0.000469 -0.028748 0.000125 0.000001 4 H 0.003616 -0.000017 -0.000018 -0.028043 -0.000216 0.000000 5 C -0.042364 -0.002927 0.003578 0.229764 -0.005734 -0.001593 6 H -0.001292 0.003121 0.000016 -0.029781 -0.001215 -0.000020 7 H -0.006146 -0.000255 0.000103 -0.027989 0.009707 0.002237 8 H 0.003880 -0.000047 -0.000144 -0.028173 0.000178 0.000025 9 C -0.042345 0.003579 -0.002916 0.229781 -0.005716 -0.001575 10 H -0.006119 0.000103 -0.000259 -0.027978 0.009671 0.002218 11 H -0.001317 0.000015 0.003124 -0.029747 -0.001196 -0.000019 12 H 0.003876 -0.000145 -0.000046 -0.028146 0.000174 0.000025 13 C 5.056720 0.386257 0.386199 0.221335 0.258798 -0.080177 14 H 0.386257 0.471686 -0.020925 -0.031043 -0.029280 -0.000375 15 H 0.386199 -0.020925 0.471584 -0.031006 -0.029215 -0.000371 16 N 0.221335 -0.031043 -0.031006 6.853289 -0.037575 -0.001098 17 C 0.258798 -0.029280 -0.029215 -0.037575 4.680657 0.792345 18 N -0.080177 -0.000375 -0.000371 -0.001098 0.792345 6.682843 Mulliken atomic charges: 1 1 C -0.194344 2 H 0.185356 3 H 0.185285 4 H 0.189836 5 C -0.208103 6 H 0.183629 7 H 0.204447 8 H 0.187496 9 C -0.208163 10 H 0.204428 11 H 0.183652 12 H 0.187544 13 C -0.088818 14 H 0.219505 15 H 0.219570 16 N -0.411078 17 C 0.354180 18 N -0.394424 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366133 5 C 0.367470 9 C 0.367462 13 C 0.350257 16 N -0.411078 17 C 0.354180 18 N -0.394424 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 802.1964 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6747 Y= 1.0105 Z= -0.0075 Tot= 5.7640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9037 YY= -33.6695 ZZ= -34.6190 XY= -1.8532 XZ= 0.0136 YZ= -0.0044 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5063 YY= 2.7279 ZZ= 1.7784 XY= -1.8532 XZ= 0.0136 YZ= -0.0044 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0453 YYY= 1.2326 ZZZ= 0.0044 XYY= 5.5370 XXY= 5.1564 XXZ= -0.0325 XZZ= 5.7448 YZZ= -0.9948 YYZ= -0.0239 XYZ= 0.0062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2102 YYYY= -189.5957 ZZZZ= -178.0843 XXXY= -9.8114 XXXZ= 0.0986 YYYX= -3.1007 YYYZ= 0.1086 ZZZX= -0.0210 ZZZY= -0.0670 XXYY= -126.8884 XXZZ= -134.7326 YYZZ= -55.9479 XXYZ= -0.0528 YYXZ= 0.0147 ZZXY= -0.0596 N-N= 3.159072088215D+02 E-N=-1.330073228239D+03 KE= 3.033943696007D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668337 21.960814 2 O -14.515156 21.963301 3 O -10.471399 15.887317 4 O -10.429871 15.884225 5 O -10.424571 15.884471 6 O -10.424555 15.883273 7 O -10.403079 15.874282 8 O -1.214701 1.767767 9 O -1.078761 2.253434 10 O -0.972388 1.571605 11 O -0.940061 1.425661 12 O -0.937401 1.421668 13 O -0.835322 1.536427 14 O -0.744013 1.384190 15 O -0.723670 1.201475 16 O -0.717815 1.173895 17 O -0.669185 1.321166 18 O -0.652231 1.056840 19 O -0.617234 1.177214 20 O -0.608547 1.205731 21 O -0.600364 1.270210 22 O -0.593325 1.181818 23 O -0.591777 1.246037 24 O -0.591154 1.178852 25 O -0.525547 2.046933 26 O -0.508922 1.479392 27 O -0.500477 1.459186 28 V -0.181838 1.690719 29 V -0.141183 1.515121 30 V -0.123822 1.241608 31 V -0.082979 1.576885 32 V -0.078099 1.435413 33 V -0.071067 1.592087 34 V -0.061148 1.451264 35 V -0.041469 1.283950 36 V -0.036936 1.206377 37 V -0.035566 1.382641 38 V -0.020979 0.990340 39 V -0.020242 1.150581 40 V -0.016717 1.456654 41 V 0.004103 1.340471 42 V 0.012911 1.885385 43 V 0.023810 1.118286 44 V 0.033567 1.132098 45 V 0.038969 1.695130 46 V 0.171903 1.422237 47 V 0.278944 1.736964 48 V 0.279568 1.763135 49 V 0.288416 1.831246 50 V 0.293886 1.791562 51 V 0.349904 2.150815 52 V 0.360635 2.219279 53 V 0.393654 2.048317 54 V 0.418859 1.876294 55 V 0.442631 1.889530 56 V 0.471411 2.234014 57 V 0.490434 2.239863 58 V 0.519986 1.883196 59 V 0.526423 2.607624 60 V 0.547540 2.502597 61 V 0.578533 2.331069 62 V 0.588193 2.402900 63 V 0.609394 2.541859 64 V 0.619127 2.194198 65 V 0.636480 2.376562 66 V 0.642032 2.203110 67 V 0.668944 2.491526 68 V 0.681974 2.116959 69 V 0.682423 2.232054 70 V 0.695467 2.260852 71 V 0.714778 2.541043 72 V 0.726542 2.381127 73 V 0.732831 2.464144 74 V 0.745149 2.345641 75 V 0.776227 2.508501 76 V 0.778239 2.644611 77 V 0.801503 2.417223 78 V 0.818587 3.491214 79 V 0.823866 2.293030 80 V 0.997688 2.417418 81 V 1.027471 2.361936 82 V 1.097908 2.726226 83 V 1.246546 2.457028 84 V 1.252760 2.638710 85 V 1.261047 2.520298 86 V 1.263224 2.562388 87 V 1.290651 2.562886 88 V 1.306895 2.577433 89 V 1.344878 2.648043 90 V 1.371034 2.654085 91 V 1.451731 2.820333 92 V 1.523607 2.940795 93 V 1.550268 3.162072 94 V 1.600092 3.231939 95 V 1.609390 3.164746 96 V 1.613862 3.155065 97 V 1.633735 2.951266 98 V 1.657592 3.335163 99 V 1.667055 3.289493 100 V 1.687043 3.372543 101 V 1.689610 3.090967 102 V 1.763997 3.075074 103 V 1.771888 3.178020 104 V 1.815517 2.887266 105 V 1.820098 3.057081 106 V 1.826434 2.875484 107 V 1.838224 3.140507 108 V 1.860218 3.205395 109 V 1.867984 3.299254 110 V 1.890661 3.242480 111 V 1.890845 3.390448 112 V 1.905113 3.354890 113 V 1.908725 3.393866 114 V 1.920220 3.184889 115 V 1.946585 3.321849 116 V 1.971662 3.582924 117 V 2.075315 3.269928 118 V 2.102745 3.508293 119 V 2.112334 3.502237 120 V 2.168271 3.522422 121 V 2.204225 3.374379 122 V 2.213529 3.366011 123 V 2.314557 3.574224 124 V 2.387794 3.698946 125 V 2.407977 3.723080 126 V 2.432913 3.733068 127 V 2.436442 3.607930 128 V 2.455253 3.596193 129 V 2.465461 3.664423 130 V 2.479064 3.830397 131 V 2.494193 3.929646 132 V 2.533533 3.915165 133 V 2.616143 4.493610 134 V 2.655555 3.792838 135 V 2.670365 3.904417 136 V 2.674490 3.899340 137 V 2.711571 4.080546 138 V 2.712397 4.107300 139 V 2.731739 4.215358 140 V 2.768338 4.285453 141 V 2.800206 4.289645 142 V 2.944048 5.218022 143 V 2.998137 5.257284 144 V 3.031252 4.967064 145 V 3.033605 4.946515 146 V 3.150057 5.538951 147 V 3.194154 5.054468 148 V 3.202216 5.058065 149 V 3.219757 5.088145 150 V 3.223435 5.112190 151 V 3.232715 5.216140 152 V 3.298885 5.172374 153 V 3.310902 5.146244 154 V 3.904757 10.327352 155 V 3.973245 10.477832 156 V 4.097287 10.384654 157 V 4.306915 10.109601 158 V 4.322875 10.125532 159 V 4.335505 10.131166 160 V 4.544545 10.579284 Total kinetic energy from orbitals= 3.033943696007D+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) MO 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 -10.30720 2 C 1 S Val( 2S) 1.11683 -0.49284 3 C 1 S Ryd( 3S) 0.00127 1.11982 4 C 1 S Ryd( 4S) 0.00001 4.12129 5 C 1 px Val( 2p) 0.90276 -0.28771 6 C 1 px Ryd( 3p) 0.00338 0.42960 7 C 1 py Val( 2p) 1.16295 -0.30779 8 C 1 py Ryd( 3p) 0.00327 0.48281 9 C 1 pz Val( 2p) 1.28863 -0.31677 10 C 1 pz Ryd( 3p) 0.00302 0.51316 11 C 1 dxy Ryd( 3d) 0.00123 2.19105 12 C 1 dxz Ryd( 3d) 0.00017 1.85127 13 C 1 dyz Ryd( 3d) 0.00094 2.31909 14 C 1 dx2y2 Ryd( 3d) 0.00047 1.93865 15 C 1 dz2 Ryd( 3d) 0.00092 2.16071 16 H 2 S Val( 1S) 0.72821 -0.10598 17 H 2 S Ryd( 2S) 0.00051 0.46540 18 H 2 px Ryd( 2p) 0.00006 2.10123 19 H 2 py Ryd( 2p) 0.00018 2.36233 20 H 2 pz Ryd( 2p) 0.00026 2.60072 21 H 3 S Val( 1S) 0.72828 -0.10611 22 H 3 S Ryd( 2S) 0.00051 0.46569 23 H 3 px Ryd( 2p) 0.00006 2.10084 24 H 3 py Ryd( 2p) 0.00018 2.36880 25 H 3 pz Ryd( 2p) 0.00026 2.59446 26 H 4 S Val( 1S) 0.72217 -0.10111 27 H 4 S Ryd( 2S) 0.00046 0.46218 28 H 4 px Ryd( 2p) 0.00029 2.50054 29 H 4 py Ryd( 2p) 0.00015 2.41873 30 H 4 pz Ryd( 2p) 0.00006 2.15937 31 C 5 S Cor( 1S) 1.99946 -10.30173 32 C 5 S Val( 2S) 1.11899 -0.48845 33 C 5 S Ryd( 3S) 0.00134 1.10057 34 C 5 S Ryd( 4S) 0.00001 4.12376 35 C 5 px Val( 2p) 1.29627 -0.31275 36 C 5 px Ryd( 3p) 0.00298 0.51970 37 C 5 py Val( 2p) 1.12343 -0.29951 38 C 5 py Ryd( 3p) 0.00327 0.48202 39 C 5 pz Val( 2p) 0.93561 -0.28496 40 C 5 pz Ryd( 3p) 0.00335 0.43077 41 C 5 dxy Ryd( 3d) 0.00088 2.32193 42 C 5 dxz Ryd( 3d) 0.00017 1.84484 43 C 5 dyz Ryd( 3d) 0.00134 2.18523 44 C 5 dx2y2 Ryd( 3d) 0.00046 1.97447 45 C 5 dz2 Ryd( 3d) 0.00086 2.14125 46 H 6 S Val( 1S) 0.72955 -0.10258 47 H 6 S Ryd( 2S) 0.00050 0.46730 48 H 6 px Ryd( 2p) 0.00006 2.16561 49 H 6 py Ryd( 2p) 0.00012 2.34728 50 H 6 pz Ryd( 2p) 0.00033 2.56449 51 H 7 S Val( 1S) 0.71681 -0.09014 52 H 7 S Ryd( 2S) 0.00062 0.50413 53 H 7 px Ryd( 2p) 0.00030 2.66966 54 H 7 py Ryd( 2p) 0.00016 2.32665 55 H 7 pz Ryd( 2p) 0.00005 2.11637 56 H 8 S Val( 1S) 0.72529 -0.09952 57 H 8 S Ryd( 2S) 0.00048 0.46687 58 H 8 px Ryd( 2p) 0.00022 2.54523 59 H 8 py Ryd( 2p) 0.00022 2.42855 60 H 8 pz Ryd( 2p) 0.00005 2.10598 61 C 9 S Cor( 1S) 1.99946 -10.30176 62 C 9 S Val( 2S) 1.11893 -0.48844 63 C 9 S Ryd( 3S) 0.00134 1.10023 64 C 9 S Ryd( 4S) 0.00001 4.12384 65 C 9 px Val( 2p) 1.29635 -0.31277 66 C 9 px Ryd( 3p) 0.00299 0.51947 67 C 9 py Val( 2p) 1.11787 -0.29909 68 C 9 py Ryd( 3p) 0.00328 0.48051 69 C 9 pz Val( 2p) 0.94124 -0.28536 70 C 9 pz Ryd( 3p) 0.00334 0.43204 71 C 9 dxy Ryd( 3d) 0.00088 2.32130 72 C 9 dxz Ryd( 3d) 0.00017 1.84543 73 C 9 dyz Ryd( 3d) 0.00135 2.18324 74 C 9 dx2y2 Ryd( 3d) 0.00047 1.97303 75 C 9 dz2 Ryd( 3d) 0.00085 2.14442 76 H 10 S Val( 1S) 0.71684 -0.09019 77 H 10 S Ryd( 2S) 0.00062 0.50393 78 H 10 px Ryd( 2p) 0.00030 2.66979 79 H 10 py Ryd( 2p) 0.00016 2.32581 80 H 10 pz Ryd( 2p) 0.00005 2.11697 81 H 11 S Val( 1S) 0.72952 -0.10255 82 H 11 S Ryd( 2S) 0.00050 0.46720 83 H 11 px Ryd( 2p) 0.00006 2.16569 84 H 11 py Ryd( 2p) 0.00012 2.33916 85 H 11 pz Ryd( 2p) 0.00033 2.57247 86 H 12 S Val( 1S) 0.72526 -0.09952 87 H 12 S Ryd( 2S) 0.00048 0.46681 88 H 12 px Ryd( 2p) 0.00022 2.54466 89 H 12 py Ryd( 2p) 0.00022 2.42833 90 H 12 pz Ryd( 2p) 0.00005 2.10672 91 C 13 S Cor( 1S) 1.99915 -10.34206 92 C 13 S Val( 2S) 1.05527 -0.47726 93 C 13 S Ryd( 3S) 0.00201 1.23118 94 C 13 S Ryd( 4S) 0.00004 4.18102 95 C 13 px Val( 2p) 0.92140 -0.31017 96 C 13 px Ryd( 3p) 0.00333 0.47131 97 C 13 py Val( 2p) 1.04674 -0.32371 98 C 13 py Ryd( 3p) 0.00184 0.45370 99 C 13 pz Val( 2p) 1.31921 -0.34820 100 C 13 pz Ryd( 3p) 0.00431 0.69610 101 C 13 dxy Ryd( 3d) 0.00140 2.07483 102 C 13 dxz Ryd( 3d) 0.00037 1.82425 103 C 13 dyz Ryd( 3d) 0.00100 2.29063 104 C 13 dx2y2 Ryd( 3d) 0.00065 1.95703 105 C 13 dz2 Ryd( 3d) 0.00095 2.10100 106 H 14 S Val( 1S) 0.68976 -0.10792 107 H 14 S Ryd( 2S) 0.00092 0.44791 108 H 14 px Ryd( 2p) 0.00006 2.16019 109 H 14 py Ryd( 2p) 0.00019 2.38285 110 H 14 pz Ryd( 2p) 0.00027 2.58733 111 H 15 S Val( 1S) 0.68971 -0.10782 112 H 15 S Ryd( 2S) 0.00091 0.44772 113 H 15 px Ryd( 2p) 0.00006 2.16067 114 H 15 py Ryd( 2p) 0.00018 2.37547 115 H 15 pz Ryd( 2p) 0.00027 2.59481 116 N 16 S Cor( 1S) 1.99950 -14.50010 117 N 16 S Val( 2S) 1.25952 -0.83728 118 N 16 S Ryd( 3S) 0.00071 1.53828 119 N 16 S Ryd( 4S) 0.00001 3.83146 120 N 16 px Val( 2p) 1.32829 -0.51446 121 N 16 px Ryd( 3p) 0.00033 0.76744 122 N 16 py Val( 2p) 1.33982 -0.51464 123 N 16 py Ryd( 3p) 0.00044 0.79824 124 N 16 pz Val( 2p) 1.35550 -0.51536 125 N 16 pz Ryd( 3p) 0.00039 0.82629 126 N 16 dxy Ryd( 3d) 0.00110 2.10133 127 N 16 dxz Ryd( 3d) 0.00070 1.70622 128 N 16 dyz Ryd( 3d) 0.00101 2.11360 129 N 16 dx2y2 Ryd( 3d) 0.00070 1.80855 130 N 16 dz2 Ryd( 3d) 0.00103 2.01873 131 C 17 S Cor( 1S) 1.99940 -10.27353 132 C 17 S Val( 2S) 0.83804 -0.32313 133 C 17 S Ryd( 3S) 0.00738 0.93433 134 C 17 S Ryd( 4S) 0.00029 3.48943 135 C 17 px Val( 2p) 0.99191 -0.15438 136 C 17 px Ryd( 3p) 0.01578 0.56760 137 C 17 py Val( 2p) 0.97787 -0.24500 138 C 17 py Ryd( 3p) 0.00534 0.53274 139 C 17 pz Val( 2p) 0.95089 -0.27664 140 C 17 pz Ryd( 3p) 0.00233 0.46878 141 C 17 dxy Ryd( 3d) 0.00047 2.51489 142 C 17 dxz Ryd( 3d) 0.00055 2.09253 143 C 17 dyz Ryd( 3d) 0.00028 1.73459 144 C 17 dx2y2 Ryd( 3d) 0.00058 2.37296 145 C 17 dz2 Ryd( 3d) 0.00019 1.95613 146 N 18 S Cor( 1S) 1.99966 -14.24951 147 N 18 S Val( 2S) 1.59681 -0.75083 148 N 18 S Ryd( 3S) 0.00415 1.73390 149 N 18 S Ryd( 4S) 0.00000 3.91900 150 N 18 px Val( 2p) 1.39905 -0.33177 151 N 18 px Ryd( 3p) 0.00154 0.64313 152 N 18 py Val( 2p) 1.11081 -0.31116 153 N 18 py Ryd( 3p) 0.00093 0.64927 154 N 18 pz Val( 2p) 1.05918 -0.30481 155 N 18 pz Ryd( 3p) 0.00023 0.65135 156 N 18 dxy Ryd( 3d) 0.00411 2.03432 157 N 18 dxz Ryd( 3d) 0.00350 1.69262 158 N 18 dyz Ryd( 3d) 0.00082 1.61292 159 N 18 dx2y2 Ryd( 3d) 0.00407 1.86791 160 N 18 dz2 Ryd( 3d) 0.00137 1.78351 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48532 1.99946 4.47117 0.01469 6.48532 H 2 0.27078 0.00000 0.72821 0.00101 0.72922 H 3 0.27070 0.00000 0.72828 0.00102 0.72930 H 4 0.27687 0.00000 0.72217 0.00096 0.72313 C 5 -0.48843 1.99946 4.47430 0.01467 6.48843 H 6 0.26944 0.00000 0.72955 0.00101 0.73056 H 7 0.28206 0.00000 0.71681 0.00113 0.71794 H 8 0.27373 0.00000 0.72529 0.00098 0.72627 C 9 -0.48853 1.99946 4.47439 0.01468 6.48853 H 10 0.28204 0.00000 0.71684 0.00113 0.71796 H 11 0.26947 0.00000 0.72952 0.00101 0.73053 H 12 0.27376 0.00000 0.72526 0.00098 0.72624 C 13 -0.35766 1.99915 4.34262 0.01589 6.35766 H 14 0.30881 0.00000 0.68976 0.00143 0.69119 H 15 0.30886 0.00000 0.68971 0.00143 0.69114 N 16 -0.28903 1.99950 5.28313 0.00641 7.28903 C 17 0.20870 1.99940 3.75871 0.03319 5.79130 N 18 -0.18624 1.99966 5.16585 0.02074 7.18624 ======================================================================= * Total * 1.00000 13.99608 39.87159 0.13233 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87159 ( 99.6790% of 40) Natural Minimal Basis 53.86767 ( 99.7549% of 54) Natural Rydberg Basis 0.13233 ( 0.2451% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.72) C 5 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.72) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 10 1S( 0.72) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 14 1S( 0.69) H 15 1S( 0.69) 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 53.68734 0.31266 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69128 ( 99.228% of 40) ================== ============================ Total Lewis 53.68734 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23956 ( 0.444% of 54) Rydberg non-Lewis 0.07310 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31266 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99104) BD ( 1) C 1 - H 2 ( 63.56%) 0.7972* C 1 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 0.5146 0.0037 -0.0004 0.0243 0.0248 0.4799 0.0045 -0.7092 0.0116 -0.0017 0.0020 -0.0176 -0.0056 0.0134 ( 36.44%) 0.6037* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0052 -0.0140 0.0178 2. (1.99102) BD ( 1) C 1 - H 3 ( 63.55%) 0.7972* C 1 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5144 0.0037 -0.0004 0.0220 0.0248 0.4873 0.0044 0.7043 -0.0116 -0.0018 -0.0021 0.0178 -0.0058 0.0131 ( 36.45%) 0.6037* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0051 -0.0142 -0.0176 3. (1.98974) BD ( 1) C 1 - H 4 ( 63.82%) 0.7988* C 1 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 0.6317 0.0112 -0.5785 0.0241 0.0041 -0.0001 -0.0196 0.0001 -0.0001 -0.0024 -0.0110 ( 36.18%) 0.6015* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0197 0.0122 -0.0001 4. (1.98350) BD ( 1) C 1 - N 16 ( 33.36%) 0.5776* C 1 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.7719 -0.0313 -0.4420 -0.0220 0.0011 0.0000 0.0302 -0.0001 0.0000 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 0.7473 0.0013 0.4348 -0.0042 -0.0016 0.0000 0.0136 0.0000 0.0000 0.0068 -0.0094 5. (1.99101) BD ( 1) C 5 - H 6 ( 63.48%) 0.7967* C 5 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.0557 -0.0020 0.5191 -0.0249 0.6799 0.0119 0.0019 0.0023 0.0200 -0.0091 0.0063 ( 36.52%) 0.6043* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0011 -0.0098 -0.0210 6. (1.98996) BD ( 1) C 5 - H 7 ( 64.14%) 0.8009* C 5 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.7479 -0.0135 0.4123 0.0087 0.0163 -0.0227 -0.0149 -0.0038 -0.0022 -0.0120 0.0110 ( 35.86%) 0.5989* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0192 -0.0130 0.0033 7. (1.98975) BD ( 1) C 5 - H 8 ( 63.66%) 0.7979* C 5 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 0.6592 -0.0134 -0.5462 -0.0060 -0.0265 0.0221 -0.0184 -0.0038 0.0032 0.0058 -0.0110 ( 36.34%) 0.6028* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0160 0.0164 -0.0033 8. (1.98447) BD ( 1) C 5 - N 16 ( 33.12%) 0.5755* C 5 s( 20.22%)p 3.94( 79.61%)d 0.01( 0.17%) -0.0003 -0.4490 0.0244 -0.0023 -0.0445 -0.0037 -0.5098 -0.0213 0.7299 0.0329 -0.0018 0.0030 0.0334 0.0115 -0.0207 ( 66.88%) 0.8178* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.0518 -0.0011 0.4897 0.0009 -0.7097 0.0008 -0.0011 0.0019 0.0139 0.0044 -0.0093 9. (1.98996) BD ( 1) C 9 - H 10 ( 64.14%) 0.8009* C 9 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.7483 0.0135 -0.4116 -0.0089 0.0193 -0.0226 0.0149 -0.0039 -0.0022 0.0121 -0.0110 ( 35.86%) 0.5989* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0192 0.0130 0.0032 10. (1.99102) BD ( 1) C 9 - H 11 ( 63.48%) 0.7967* C 9 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.0576 -0.0020 0.5112 -0.0250 -0.6858 -0.0116 0.0019 -0.0024 -0.0200 -0.0088 0.0067 ( 36.52%) 0.6043* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0012 -0.0095 0.0211 11. (1.98976) BD ( 1) C 9 - H 12 ( 63.66%) 0.7979* C 9 s( 26.51%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 0.6588 -0.0134 -0.5463 -0.0063 0.0343 -0.0220 -0.0184 0.0041 -0.0034 0.0058 -0.0110 ( 36.34%) 0.6028* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0160 0.0164 0.0031 12. (1.98449) BD ( 1) C 9 - N 16 ( 33.12%) 0.5755* C 9 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 0.0431 0.0037 0.5181 0.0217 0.7240 0.0327 0.0018 0.0029 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 -0.0502 0.0011 -0.4977 -0.0009 -0.7042 0.0008 0.0011 0.0018 0.0140 -0.0046 0.0090 13. (1.97038) BD ( 1) C 13 - H 14 ( 65.40%) 0.8087* C 13 s( 26.10%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 0.0964 -0.0139 0.4833 0.0126 0.7035 -0.0194 0.0025 0.0019 0.0162 -0.0038 0.0130 ( 34.60%) 0.5883* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0007 -0.0154 -0.0179 14. (1.97040) BD ( 1) C 13 - H 15 ( 65.40%) 0.8087* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5110 0.0071 -0.0006 0.0961 -0.0139 0.4740 0.0128 -0.7098 0.0192 0.0025 -0.0019 -0.0160 -0.0035 0.0134 ( 34.60%) 0.5882* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0007 -0.0151 0.0181 15. (1.97746) BD ( 1) C 13 - N 16 ( 35.48%) 0.5956* C 13 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 -0.4558 0.0204 0.0000 -0.6427 -0.0249 0.6135 0.0174 -0.0039 -0.0001 0.0320 -0.0002 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 0.6602 -0.0021 -0.5684 -0.0037 0.0039 0.0000 0.0166 -0.0001 0.0001 -0.0024 0.0097 16. (1.98886) BD ( 1) C 13 - C 17 ( 51.35%) 0.7166* C 13 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5196 0.0093 -0.0016 0.7525 0.0109 0.4035 -0.0128 -0.0028 0.0001 -0.0205 0.0001 0.0001 -0.0105 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 0.0022 0.0001 -0.0114 0.0001 0.0000 -0.0124 0.0105 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 -0.6290 -0.0592 -0.3471 -0.0265 0.0024 0.0002 0.0114 -0.0001 -0.0001 0.0068 -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 0.6637 0.0069 0.3230 0.0044 -0.0023 0.0000 0.0412 -0.0003 -0.0001 0.0315 -0.0303 18. (1.98640) BD ( 2) C 17 - N 18 ( 47.13%) 0.6865* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0064 -0.0001 0.9996 -0.0159 -0.0001 -0.0193 -0.0134 0.0001 0.0002 ( 52.87%) 0.7271* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0065 0.0001 0.9978 0.0143 0.0004 0.0574 0.0278 -0.0002 -0.0003 19. (1.96827) BD ( 3) C 17 - N 18 ( 49.36%) 0.7026* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0256 -0.0157 -0.0026 -0.4600 0.0087 0.8869 -0.0209 -0.0056 0.0001 -0.0102 0.0001 0.0001 0.0174 0.0011 ( 50.64%) 0.7116* N 18 s( 0.03%)p99.99( 99.57%)d15.44( 0.40%) 0.0000 0.0160 -0.0026 0.0004 -0.4497 -0.0058 0.8906 0.0143 -0.0056 -0.0001 0.0386 -0.0002 -0.0003 -0.0506 0.0004 20. (1.99946) CR ( 1) C 1 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 21. (1.99945) CR ( 1) C 5 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 22. (1.99945) CR ( 1) C 9 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 23. (1.99915) CR ( 1) C 13 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 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. (1.96784) 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 -0.5930 0.0232 -0.3128 0.0146 0.0022 -0.0001 -0.0181 0.0001 0.0001 -0.0133 0.0125 28. (0.00310) RY*( 1) C 1 s( 0.00%)p 1.00( 91.10%)d 0.10( 8.89%) 0.0000 0.0025 0.0055 -0.0008 -0.0135 -0.4836 0.0191 0.8223 -0.0005 -0.0214 -0.1829 0.0052 0.0041 0.2239 -0.0727 29. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0001 -0.0001 0.0000 -0.0003 -0.0098 0.0004 0.0191 0.0206 0.9501 -0.0039 -0.2142 -0.2249 0.0053 0.0004 30. (0.00137) RY*( 3) C 1 s( 61.05%)p 0.61( 37.07%)d 0.03( 1.88%) 0.0000 -0.0070 0.7813 0.0068 -0.0374 0.5282 -0.0233 0.2995 0.0000 -0.0006 0.0893 -0.0001 -0.0001 0.0691 -0.0780 31. (0.00027) RY*( 4) C 1 s( 36.53%)p 1.66( 60.48%)d 0.08( 2.99%) 0.0000 0.0170 0.5738 0.1891 0.0301 -0.6632 0.0180 -0.4047 0.0000 0.0012 0.1090 -0.0002 0.0000 0.1014 -0.0880 32. (0.00002) RY*( 5) C 1 s( 2.93%)p 1.24( 3.63%)d31.88( 93.43%) 33. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 4.84%)d19.67( 95.16%) 34. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 4.87%)d19.52( 95.13%) 35. (0.00002) RY*( 8) C 1 s( 1.51%)p 3.36( 5.08%)d61.84( 93.41%) 36. (0.00001) RY*( 9) C 1 s( 2.15%)p 0.27( 0.59%)d45.33( 97.26%) 37. (0.00000) RY*(10) C 1 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 38. (0.00051) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0240 0.0182 -0.0341 39. (0.00005) RY*( 2) H 2 s( 0.01%)p99.99( 99.99%) 40. (0.00005) RY*( 3) H 2 s( 0.01%)p 1.00( 99.99%) 41. (0.00000) RY*( 4) H 2 s( 0.24%)p99.99( 99.76%) 42. (0.00051) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0238 0.0185 0.0339 43. (0.00005) RY*( 2) H 3 s( 0.01%)p99.99( 99.99%) 44. (0.00005) RY*( 3) H 3 s( 0.01%)p 1.00( 99.99%) 45. (0.00000) RY*( 4) H 3 s( 0.24%)p99.99( 99.76%) 46. (0.00046) RY*( 1) H 4 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0361 -0.0230 0.0002 47. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00006) 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. (0.00309) RY*( 1) C 5 s( 0.07%)p99.99( 91.05%)d99.99( 8.88%) 0.0000 -0.0007 0.0268 -0.0017 -0.0029 -0.1162 -0.0160 -0.7895 -0.0127 -0.5227 -0.0287 0.0286 0.1319 0.0616 0.2567 51. (0.00282) RY*( 2) C 5 s( 0.01%)p 1.00( 91.02%)d 0.10( 8.98%) 0.0000 -0.0015 0.0065 -0.0036 0.0226 0.9454 -0.0033 -0.1225 0.0005 -0.0301 0.2303 -0.1835 0.0206 0.0497 0.0128 52. (0.00149) RY*( 3) C 5 s( 59.58%)p 0.65( 38.82%)d 0.03( 1.60%) 0.0000 -0.0069 0.7719 0.0034 0.0032 -0.0222 0.0266 -0.3275 -0.0379 0.5275 -0.0177 0.0039 -0.1135 -0.0338 0.0402 53. (0.00029) RY*( 4) C 5 s( 37.63%)p 1.56( 58.70%)d 0.10( 3.68%) 0.0000 0.0168 0.5869 0.1775 -0.0013 0.0368 -0.0198 0.4307 0.0293 -0.6316 0.0074 0.0016 -0.1505 -0.0754 0.0915 54. (0.00002) RY*( 5) C 5 s( 0.72%)p 7.83( 5.66%)d99.99( 93.61%) 55. (0.00002) RY*( 6) C 5 s( 0.14%)p23.01( 3.23%)d99.99( 96.63%) 56. (0.00002) RY*( 7) C 5 s( 3.50%)p 0.72( 2.52%)d26.84( 93.98%) 57. (0.00001) RY*( 8) C 5 s( 1.05%)p 0.73( 0.76%)d93.55( 98.19%) 58. (0.00002) RY*( 9) C 5 s( 3.73%)p 1.67( 6.22%)d24.17( 90.05%) 59. (0.00000) RY*(10) C 5 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.09%) 60. (0.00050) RY*( 1) H 6 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0015 0.0114 0.0405 61. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 62. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 63. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 64. (0.00062) RY*( 1) H 7 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0124 -0.0357 0.0168 65. (0.00006) RY*( 2) H 7 s( 0.12%)p99.99( 99.88%) 66. (0.00005) RY*( 3) H 7 s( 0.02%)p99.99( 99.98%) 67. (0.00001) RY*( 4) H 7 s( 0.09%)p99.99( 99.91%) 68. (0.00048) RY*( 1) H 8 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 0.0275 -0.0327 0.0117 69. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.25%)p99.99( 99.75%) 72. (0.00309) RY*( 1) C 9 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0265 -0.0018 -0.0028 -0.1130 -0.0159 -0.7841 0.0129 0.5317 -0.0277 -0.0283 -0.1262 0.0634 0.2592 73. (0.00283) RY*( 2) C 9 s( 0.01%)p 1.00( 91.04%)d 0.10( 8.96%) 0.0000 -0.0015 0.0076 -0.0035 0.0226 0.9459 -0.0032 -0.1191 -0.0004 0.0303 0.2322 0.1809 -0.0186 0.0493 0.0128 74. (0.00149) RY*( 3) C 9 s( 59.53%)p 0.65( 38.87%)d 0.03( 1.60%) 0.0000 -0.0069 0.7715 0.0034 0.0031 -0.0225 0.0271 -0.3338 0.0377 -0.5241 -0.0183 -0.0043 0.1138 -0.0351 0.0380 75. (0.00029) RY*( 4) C 9 s( 37.69%)p 1.56( 58.64%)d 0.10( 3.67%) 0.0000 0.0167 0.5873 0.1779 -0.0013 0.0355 -0.0201 0.4375 -0.0290 0.6265 0.0069 -0.0023 0.1515 -0.0768 0.0885 76. (0.00002) RY*( 5) C 9 s( 0.73%)p 7.89( 5.74%)d99.99( 93.53%) 77. (0.00002) RY*( 6) C 9 s( 0.14%)p22.54( 3.13%)d99.99( 96.73%) 78. (0.00002) RY*( 7) C 9 s( 3.58%)p 0.66( 2.35%)d26.29( 94.07%) 79. (0.00001) RY*( 8) C 9 s( 1.09%)p 0.72( 0.79%)d89.90( 98.12%) 80. (0.00002) RY*( 9) C 9 s( 3.60%)p 1.76( 6.36%)d24.99( 90.04%) 81. (0.00000) RY*(10) C 9 s( 93.54%)p 0.03( 2.37%)d 0.04( 4.09%) 82. (0.00062) RY*( 1) H 10 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0125 -0.0361 -0.0167 83. (0.00006) RY*( 2) H 10 s( 0.13%)p99.99( 99.87%) 84. (0.00005) RY*( 3) H 10 s( 0.02%)p99.99( 99.98%) 85. (0.00001) RY*( 4) H 10 s( 0.09%)p99.99( 99.91%) 86. (0.00050) RY*( 1) H 11 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0012 0.0109 -0.0407 87. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 90. (0.00048) RY*( 1) H 12 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 0.0273 -0.0329 -0.0117 91. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.25%)p99.99( 99.75%) 94. (0.00384) RY*( 1) C 13 s( 0.00%)p 1.00( 91.02%)d 0.10( 8.98%) 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0007 0.0002 0.0061 0.0324 0.9535 0.0006 0.0852 -0.2872 0.0015 0.0032 95. (0.00324) RY*( 2) C 13 s( 0.73%)p99.99( 88.43%)d14.87( 10.84%) 0.0000 -0.0011 0.0802 0.0292 0.0072 -0.8387 -0.0190 -0.4249 0.0001 0.0020 -0.0170 -0.0001 -0.0011 -0.3189 0.0797 96. (0.00182) RY*( 3) C 13 s( 87.81%)p 0.12( 10.33%)d 0.02( 1.86%) 0.0000 0.0025 0.9370 0.0109 0.0140 -0.0434 -0.0290 0.3169 0.0002 -0.0023 0.0973 -0.0008 -0.0009 -0.0853 -0.0426 97. (0.00064) RY*( 4) C 13 s( 1.70%)p30.63( 52.01%)d27.26( 46.30%) 0.0000 0.0128 0.1263 -0.0294 -0.0065 0.4665 0.0027 -0.5499 0.0000 0.0036 0.4800 -0.0029 -0.0011 -0.4442 0.1878 98. (0.00037) RY*( 5) C 13 s( 8.25%)p 4.68( 38.59%)d 6.44( 53.15%) 0.0000 0.0090 0.2871 -0.0054 -0.0355 0.2236 0.0261 -0.5779 -0.0001 0.0037 -0.6576 0.0008 -0.0023 0.2333 -0.2112 99. (0.00038) RY*( 6) C 13 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0012 0.0001 -0.0001 0.0006 0.0000 -0.0022 -0.0100 0.0261 0.0039 0.9318 0.3618 -0.0012 -0.0053 100. (0.00004) RY*( 7) C 13 s( 0.67%)p15.41( 10.30%)d99.99( 89.03%) 101. (0.00003) RY*( 8) C 13 s( 97.32%)p 0.00( 0.17%)d 0.03( 2.50%) 102. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 8.95%)d10.17( 91.05%) 103. (0.00001) RY*(10) C 13 s( 3.48%)p 0.13( 0.44%)d27.57( 96.08%) 104. (0.00094) RY*( 1) H 14 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 -0.1217 -0.0230 0.0702 105. (0.00005) RY*( 2) H 14 s( 1.36%)p72.60( 98.64%) 106. (0.00005) RY*( 3) H 14 s( 0.43%)p99.99( 99.57%) 107. (0.00001) RY*( 4) H 14 s( 0.29%)p99.99( 99.71%) 108. (0.00094) RY*( 1) H 15 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 -0.1217 -0.0239 -0.0699 109. (0.00005) RY*( 2) H 15 s( 1.36%)p72.66( 98.64%) 110. (0.00005) RY*( 3) H 15 s( 0.43%)p99.99( 99.57%) 111. (0.00001) RY*( 4) H 15 s( 0.29%)p99.99( 99.71%) 112. (0.00075) RY*( 1) N 16 s( 72.02%)p 0.10( 6.92%)d 0.29( 21.06%) 0.0000 0.0011 0.8486 -0.0029 -0.0045 0.2232 0.0009 0.1390 -0.0001 -0.0008 0.2725 -0.0033 -0.0048 -0.3459 -0.1291 113. (0.00075) RY*( 2) N 16 s( 0.00%)p 1.00( 23.74%)d 3.21( 76.26%) 0.0000 0.0000 0.0006 0.0001 0.0000 0.0007 0.0000 -0.0022 -0.0070 -0.4872 0.0043 0.7620 -0.4265 0.0014 0.0076 114. (0.00068) RY*( 3) N 16 s( 14.55%)p 0.02( 0.24%)d 5.86( 85.21%) 0.0000 0.0008 0.3808 0.0225 -0.0008 -0.0347 0.0074 -0.0331 -0.0001 -0.0005 -0.0480 -0.0047 0.0070 0.5989 0.7007 115. (0.00065) RY*( 4) N 16 s( 0.00%)p 1.00( 10.10%)d 8.90( 89.90%) 0.0000 0.0000 0.0047 0.0000 -0.0001 -0.0027 0.0001 -0.0022 0.0163 0.3173 0.0061 0.6095 0.7262 -0.0015 -0.0040 116. (0.00061) RY*( 5) N 16 s( 5.15%)p 7.58( 38.98%)d10.86( 55.87%) 0.0000 0.0008 0.2239 -0.0363 -0.0101 -0.3896 -0.0127 -0.4876 -0.0001 0.0017 0.2026 -0.0011 -0.0079 0.4666 -0.5476 117. (0.00057) RY*( 6) N 16 s( 6.24%)p 0.43( 2.69%)d14.58( 91.06%) 0.0000 0.0000 0.2490 0.0209 0.0184 0.1039 -0.0113 0.1253 0.0001 0.0011 -0.8953 0.0077 -0.0017 0.1349 -0.3014 118. (0.00040) RY*( 7) N 16 s( 1.69%)p31.74( 53.56%)d26.52( 44.75%) 0.0000 0.0003 0.1167 -0.0570 0.0046 -0.3076 0.0101 -0.6640 -0.0001 0.0023 -0.2818 -0.0013 -0.0007 -0.5183 0.3154 119. (0.00022) RY*( 8) N 16 s( 0.00%)p 1.00( 66.21%)d 0.51( 33.79%) 0.0000 -0.0001 0.0003 0.0001 0.0000 0.0075 0.0000 -0.0091 0.0092 -0.8135 -0.0017 -0.2185 0.5386 -0.0002 -0.0076 120. (0.00021) RY*( 9) N 16 s( 0.91%)p99.99( 97.24%)d 2.03( 1.85%) 0.0000 0.0032 0.0949 0.0097 0.0035 -0.8313 0.0015 0.5303 0.0001 -0.0104 -0.0278 -0.0020 0.0043 -0.1271 0.0386 121. (0.00001) RY*(10) N 16 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 122. (0.01850) RY*( 1) C 17 s( 17.98%)p 4.53( 81.40%)d 0.03( 0.63%) 0.0000 0.0440 0.4154 -0.0725 -0.0589 0.7990 -0.0231 0.4141 0.0002 -0.0029 0.0486 -0.0003 -0.0001 0.0482 -0.0399 123. (0.00266) RY*( 2) C 17 s( 0.00%)p 1.00( 85.44%)d 0.17( 14.56%) 0.0000 0.0000 0.0005 0.0002 0.0000 -0.0006 -0.0001 -0.0058 -0.0236 -0.9240 -0.0021 -0.3169 -0.2124 0.0014 0.0025 124. (0.00211) RY*( 3) C 17 s( 15.13%)p 5.25( 79.46%)d 0.36( 5.40%) 0.0000 -0.0184 0.3816 0.0735 -0.0336 -0.5540 0.0170 0.6973 -0.0001 -0.0039 0.1679 -0.0009 -0.0007 -0.1602 0.0127 125. (0.00086) RY*( 4) C 17 s( 67.55%)p 0.32( 21.73%)d 0.16( 10.73%) 0.0000 -0.0087 0.7569 0.3202 -0.0281 -0.1325 -0.0161 -0.4457 0.0001 0.0032 -0.2554 0.0019 0.0016 0.2050 -0.0028 126. (0.00009) RY*( 5) C 17 s( 66.85%)p 0.06( 4.04%)d 0.44( 29.11%) 127. (0.00003) RY*( 6) C 17 s( 0.00%)p 1.00( 7.02%)d13.25( 92.98%) 128. (0.00002) RY*( 7) C 17 s( 23.26%)p 0.28( 6.57%)d 3.02( 70.17%) 129. (0.00001) RY*( 8) C 17 s( 8.94%)p 0.68( 6.11%)d 9.51( 84.95%) 130. (0.00001) RY*( 9) C 17 s( 0.00%)p 1.00( 7.60%)d12.17( 92.40%) 131. (0.00000) RY*(10) C 17 s( 0.22%)p 3.86( 0.86%)d99.99( 98.91%) 132. (0.00222) RY*( 1) N 18 s( 72.03%)p 0.38( 27.08%)d 0.01( 0.89%) 0.0000 0.0254 0.8481 0.0180 0.0314 -0.3754 0.0183 -0.3586 -0.0001 0.0025 -0.0352 0.0002 0.0000 -0.0771 0.0411 133. (0.00016) RY*( 2) N 18 s( 21.23%)p 2.90( 61.55%)d 0.81( 17.22%) 0.0000 -0.0221 0.4449 -0.1177 0.0034 0.7700 0.0008 0.1505 0.0000 -0.0010 0.3233 -0.0023 -0.0015 0.1526 -0.2107 134. (0.00002) RY*( 3) N 18 s( 6.62%)p12.57( 83.24%)d 1.53( 10.13%) 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( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 137. (0.00000) RY*( 6) N 18 s( 2.82%)p 4.21( 11.87%)d30.22( 85.30%) 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%)p21.81( 8.96%)d99.99( 90.63%) 141. (0.00000) RY*(10) N 18 s( 0.77%)p 5.64( 4.33%)d99.99( 94.91%) 142. (0.00470) BD*( 1) C 1 - H 2 ( 36.44%) 0.6037* C 1 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 -0.5146 -0.0037 0.0004 -0.0243 -0.0248 -0.4799 -0.0045 0.7092 -0.0116 0.0017 -0.0020 0.0176 0.0056 -0.0134 ( 63.56%) -0.7972* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0052 0.0140 -0.0178 143. (0.00470) BD*( 1) C 1 - H 3 ( 36.45%) 0.6037* C 1 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5144 -0.0037 0.0004 -0.0220 -0.0248 -0.4873 -0.0044 -0.7043 0.0116 0.0018 0.0021 -0.0178 0.0058 -0.0131 ( 63.55%) -0.7972* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0051 0.0142 0.0176 144. (0.00406) BD*( 1) C 1 - H 4 ( 36.18%) 0.6015* C 1 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 -0.6317 -0.0112 0.5785 -0.0241 -0.0041 0.0001 0.0196 -0.0001 0.0001 0.0024 0.0110 ( 63.82%) -0.7988* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0197 -0.0122 0.0001 145. (0.01630) BD*( 1) C 1 - N 16 ( 66.64%) 0.8163* C 1 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.7719 -0.0313 -0.4420 -0.0220 0.0011 0.0000 0.0302 -0.0001 0.0000 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 0.7473 0.0013 0.4348 -0.0042 -0.0016 0.0000 0.0136 0.0000 0.0000 0.0068 -0.0094 146. (0.00443) BD*( 1) C 5 - H 6 ( 36.52%) 0.6043* C 5 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 -0.0557 0.0020 -0.5191 0.0249 -0.6799 -0.0119 -0.0019 -0.0023 -0.0200 0.0091 -0.0063 ( 63.48%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0011 0.0098 0.0210 147. (0.00556) BD*( 1) C 5 - H 7 ( 35.86%) 0.5989* C 5 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.7479 0.0135 -0.4123 -0.0087 -0.0163 0.0227 0.0149 0.0038 0.0022 0.0120 -0.0110 ( 64.14%) -0.8009* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0192 0.0130 -0.0033 148. (0.00412) BD*( 1) C 5 - H 8 ( 36.34%) 0.6028* C 5 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 -0.6592 0.0134 0.5462 0.0060 0.0265 -0.0221 0.0184 0.0038 -0.0032 -0.0058 0.0110 ( 63.66%) -0.7979* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0160 -0.0164 0.0033 149. (0.01787) BD*( 1) C 5 - N 16 ( 66.88%) 0.8178* C 5 s( 20.22%)p 3.94( 79.61%)d 0.01( 0.17%) -0.0003 -0.4490 0.0244 -0.0023 -0.0445 -0.0037 -0.5098 -0.0213 0.7299 0.0329 -0.0018 0.0030 0.0334 0.0115 -0.0207 ( 33.12%) -0.5755* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.0518 -0.0011 0.4897 0.0009 -0.7097 0.0008 -0.0011 0.0019 0.0139 0.0044 -0.0093 150. (0.00555) BD*( 1) C 9 - H 10 ( 35.86%) 0.5989* C 9 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.7483 -0.0135 0.4116 0.0089 -0.0193 0.0226 -0.0149 0.0039 0.0022 -0.0121 0.0110 ( 64.14%) -0.8009* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0192 -0.0130 -0.0032 151. (0.00443) BD*( 1) C 9 - H 11 ( 36.52%) 0.6043* C 9 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 -0.0576 0.0020 -0.5112 0.0250 0.6858 0.0116 -0.0019 0.0024 0.0200 0.0088 -0.0067 ( 63.48%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0012 0.0095 -0.0211 152. (0.00412) BD*( 1) C 9 - H 12 ( 36.34%) 0.6028* C 9 s( 26.51%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 -0.6588 0.0134 0.5463 0.0063 -0.0343 0.0220 0.0184 -0.0041 0.0034 -0.0058 0.0110 ( 63.66%) -0.7979* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0160 -0.0164 -0.0031 153. (0.01788) BD*( 1) C 9 - N 16 ( 66.88%) 0.8178* C 9 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 0.0431 0.0037 0.5181 0.0217 0.7240 0.0327 0.0018 0.0029 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 -0.0502 0.0011 -0.4977 -0.0009 -0.7042 0.0008 0.0011 0.0018 0.0140 -0.0046 0.0090 154. (0.01270) BD*( 1) C 13 - H 14 ( 34.60%) 0.5883* C 13 s( 26.10%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 -0.0964 0.0139 -0.4833 -0.0126 -0.7035 0.0194 -0.0025 -0.0019 -0.0162 0.0038 -0.0130 ( 65.40%) -0.8087* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0007 0.0154 0.0179 155. (0.01269) BD*( 1) C 13 - H 15 ( 34.60%) 0.5882* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5110 -0.0071 0.0006 -0.0961 0.0139 -0.4740 -0.0128 0.7098 -0.0192 -0.0025 0.0019 0.0160 0.0035 -0.0134 ( 65.40%) -0.8087* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0007 0.0151 -0.0181 156. (0.04332) BD*( 1) C 13 - N 16 ( 64.52%) 0.8033* C 13 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 -0.4558 0.0204 0.0000 -0.6427 -0.0249 0.6135 0.0174 -0.0039 -0.0001 0.0320 -0.0002 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 0.6602 -0.0021 -0.5684 -0.0037 0.0039 0.0000 0.0166 -0.0001 0.0001 -0.0024 0.0097 157. (0.02336) BD*( 1) C 13 - C 17 ( 48.65%) 0.6975* C 13 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5196 -0.0093 0.0016 -0.7525 -0.0109 -0.4035 0.0128 0.0028 -0.0001 0.0205 -0.0001 -0.0001 0.0105 -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 -0.0022 -0.0001 0.0114 -0.0001 0.0000 0.0124 -0.0105 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 -0.6290 -0.0592 -0.3471 -0.0265 0.0024 0.0002 0.0114 -0.0001 -0.0001 0.0068 -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 0.6637 0.0069 0.3230 0.0044 -0.0023 0.0000 0.0412 -0.0003 -0.0001 0.0315 -0.0303 159. (0.02867) BD*( 2) C 17 - N 18 ( 52.87%) 0.7271* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0064 -0.0001 0.9996 -0.0159 -0.0001 -0.0193 -0.0134 0.0001 0.0002 ( 47.13%) -0.6865* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0065 0.0001 0.9978 0.0143 0.0004 0.0574 0.0278 -0.0002 -0.0003 160. (0.01520) BD*( 3) C 17 - N 18 ( 50.64%) 0.7116* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0256 -0.0157 -0.0026 -0.4600 0.0087 0.8869 -0.0209 -0.0056 0.0001 -0.0102 0.0001 0.0001 0.0174 0.0011 ( 49.36%) -0.7026* N 18 s( 0.03%)p99.99( 99.57%)d15.44( 0.40%) 0.0000 0.0160 -0.0026 0.0004 -0.4497 -0.0058 0.8906 0.0143 -0.0056 -0.0001 0.0386 -0.0002 -0.0003 -0.0506 0.0004 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 ======================================================================================== 15. BD ( 1) C 13 - N 16 89.7 318.1 89.7 316.6 1.4 -- -- -- 17. BD ( 1) C 17 - N 18 89.8 207.5 89.8 208.5 1.0 90.2 26.0 1.5 18. BD ( 2) C 17 - N 18 89.8 207.5 0.4 87.7 90.0 0.4 87.4 90.0 19. BD ( 3) C 17 - N 18 89.8 207.5 90.3 117.5 90.0 90.3 116.7 89.2 27. LP ( 1) N 18 -- -- 89.8 207.6 -- -- -- -- 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 /149. BD*( 1) C 5 - N 16 2.55 0.77 0.040 2. BD ( 1) C 1 - H 3 /153. BD*( 1) C 9 - N 16 2.56 0.77 0.040 3. BD ( 1) C 1 - H 4 /156. BD*( 1) C 13 - N 16 2.64 0.74 0.040 4. BD ( 1) C 1 - N 16 / 51. RY*( 2) C 5 0.81 1.60 0.032 4. BD ( 1) C 1 - N 16 / 73. RY*( 2) C 9 0.82 1.59 0.032 4. BD ( 1) C 1 - N 16 / 95. RY*( 2) C 13 1.13 1.57 0.038 4. BD ( 1) C 1 - N 16 /147. BD*( 1) C 5 - H 7 1.05 1.20 0.032 4. BD ( 1) C 1 - N 16 /149. BD*( 1) C 5 - N 16 0.68 0.97 0.023 4. BD ( 1) C 1 - N 16 /150. BD*( 1) C 9 - H 10 1.05 1.20 0.032 4. BD ( 1) C 1 - N 16 /153. BD*( 1) C 9 - N 16 0.68 0.97 0.023 4. BD ( 1) C 1 - N 16 /156. BD*( 1) C 13 - N 16 0.71 0.94 0.023 4. BD ( 1) C 1 - N 16 /157. BD*( 1) C 13 - C 17 1.59 1.18 0.039 5. BD ( 1) C 5 - H 6 /153. BD*( 1) C 9 - N 16 2.59 0.77 0.040 6. BD ( 1) C 5 - H 7 /145. BD*( 1) C 1 - N 16 2.58 0.76 0.040 7. BD ( 1) C 5 - H 8 /156. BD*( 1) C 13 - N 16 3.00 0.74 0.042 8. BD ( 1) C 5 - N 16 / 29. RY*( 2) C 1 0.93 1.60 0.035 8. BD ( 1) C 5 - N 16 / 72. RY*( 1) C 9 1.27 1.59 0.040 8. BD ( 1) C 5 - N 16 / 94. RY*( 1) C 13 1.22 1.81 0.042 8. BD ( 1) C 5 - N 16 /142. BD*( 1) C 1 - H 2 1.06 1.18 0.032 8. BD ( 1) C 5 - N 16 /145. BD*( 1) C 1 - N 16 0.71 0.96 0.023 8. BD ( 1) C 5 - N 16 /151. BD*( 1) C 9 - H 11 1.01 1.19 0.031 8. BD ( 1) C 5 - N 16 /153. BD*( 1) C 9 - N 16 0.64 0.96 0.022 8. BD ( 1) C 5 - N 16 /155. BD*( 1) C 13 - H 15 0.99 1.17 0.030 8. BD ( 1) C 5 - N 16 /156. BD*( 1) C 13 - N 16 0.56 0.94 0.021 9. BD ( 1) C 9 - H 10 /145. BD*( 1) C 1 - N 16 2.58 0.76 0.040 10. BD ( 1) C 9 - H 11 /149. BD*( 1) C 5 - N 16 2.59 0.77 0.040 11. BD ( 1) C 9 - H 12 /156. BD*( 1) C 13 - N 16 3.00 0.74 0.042 12. BD ( 1) C 9 - N 16 / 29. RY*( 2) C 1 0.96 1.60 0.035 12. BD ( 1) C 9 - N 16 / 50. RY*( 1) C 5 1.27 1.59 0.040 12. BD ( 1) C 9 - N 16 / 94. RY*( 1) C 13 1.22 1.81 0.042 12. BD ( 1) C 9 - N 16 /143. BD*( 1) C 1 - H 3 1.06 1.18 0.032 12. BD ( 1) C 9 - N 16 /145. BD*( 1) C 1 - N 16 0.71 0.96 0.023 12. BD ( 1) C 9 - N 16 /146. BD*( 1) C 5 - H 6 1.01 1.19 0.031 12. BD ( 1) C 9 - N 16 /149. BD*( 1) C 5 - N 16 0.64 0.96 0.022 12. BD ( 1) C 9 - N 16 /154. BD*( 1) C 13 - H 14 0.98 1.17 0.030 12. BD ( 1) C 9 - N 16 /156. BD*( 1) C 13 - N 16 0.56 0.94 0.021 13. BD ( 1) C 13 - H 14 /123. RY*( 2) C 17 1.12 1.45 0.036 13. BD ( 1) C 13 - H 14 /153. BD*( 1) C 9 - N 16 2.64 0.78 0.041 13. BD ( 1) C 13 - H 14 /157. BD*( 1) C 13 - C 17 0.97 0.99 0.028 13. BD ( 1) C 13 - H 14 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 13. BD ( 1) C 13 - H 14 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 13. BD ( 1) C 13 - H 14 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 14. BD ( 1) C 13 - H 15 /123. RY*( 2) C 17 1.12 1.45 0.036 14. BD ( 1) C 13 - H 15 /149. BD*( 1) C 5 - N 16 2.63 0.78 0.041 14. BD ( 1) C 13 - H 15 /157. BD*( 1) C 13 - C 17 0.97 0.99 0.028 14. BD ( 1) C 13 - H 15 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 14. BD ( 1) C 13 - H 15 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 14. BD ( 1) C 13 - H 15 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 15. BD ( 1) C 13 - N 16 / 28. RY*( 1) C 1 1.30 1.60 0.041 15. BD ( 1) C 13 - N 16 / 51. RY*( 2) C 5 0.86 1.60 0.033 15. BD ( 1) C 13 - N 16 / 73. RY*( 2) C 9 0.86 1.60 0.033 15. BD ( 1) C 13 - N 16 /124. RY*( 3) C 17 0.61 1.62 0.028 15. BD ( 1) C 13 - N 16 /144. BD*( 1) C 1 - H 4 0.97 1.19 0.031 15. BD ( 1) C 13 - N 16 /148. BD*( 1) C 5 - H 8 0.95 1.19 0.030 15. BD ( 1) C 13 - N 16 /149. BD*( 1) C 5 - N 16 0.53 0.97 0.020 15. BD ( 1) C 13 - N 16 /152. BD*( 1) C 9 - H 12 0.95 1.19 0.030 15. BD ( 1) C 13 - N 16 /153. BD*( 1) C 9 - N 16 0.53 0.97 0.020 15. BD ( 1) C 13 - N 16 /158. BD*( 1) C 17 - N 18 2.05 1.64 0.052 15. BD ( 1) C 13 - N 16 /160. BD*( 3) C 17 - N 18 2.08 0.85 0.038 16. BD ( 1) C 13 - C 17 /132. RY*( 1) N 18 2.55 2.46 0.071 16. BD ( 1) C 13 - C 17 /145. BD*( 1) C 1 - N 16 1.53 0.96 0.034 16. BD ( 1) C 13 - C 17 /154. BD*( 1) C 13 - H 14 0.61 1.16 0.024 16. BD ( 1) C 13 - C 17 /155. BD*( 1) C 13 - H 15 0.61 1.16 0.024 16. BD ( 1) C 13 - C 17 /158. BD*( 1) C 17 - N 18 5.11 1.63 0.082 17. BD ( 1) C 17 - N 18 / 96. RY*( 3) C 13 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 /157. BD*( 1) C 13 - C 17 5.25 1.47 0.079 18. BD ( 2) C 17 - N 18 /154. BD*( 1) C 13 - H 14 2.02 0.76 0.035 18. BD ( 2) C 17 - N 18 /155. BD*( 1) C 13 - H 15 2.02 0.76 0.035 19. BD ( 3) C 17 - N 18 / 97. RY*( 4) C 13 0.50 1.70 0.026 19. BD ( 3) C 17 - N 18 /154. BD*( 1) C 13 - H 14 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /155. BD*( 1) C 13 - H 15 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /156. BD*( 1) C 13 - N 16 6.39 0.53 0.052 20. CR ( 1) C 1 / 38. RY*( 1) H 2 0.54 10.77 0.068 20. CR ( 1) C 1 / 42. RY*( 1) H 3 0.54 10.77 0.068 20. CR ( 1) C 1 / 46. RY*( 1) H 4 0.55 10.76 0.069 21. CR ( 1) C 5 / 60. RY*( 1) H 6 0.53 10.76 0.068 21. CR ( 1) C 5 / 64. RY*( 1) H 7 0.62 10.81 0.073 21. CR ( 1) C 5 / 68. RY*( 1) H 8 0.54 10.76 0.068 22. CR ( 1) C 9 / 82. RY*( 1) H 10 0.62 10.81 0.073 22. CR ( 1) C 9 / 86. RY*( 1) H 11 0.53 10.76 0.068 22. CR ( 1) C 9 / 90. RY*( 1) H 12 0.54 10.76 0.068 23. CR ( 1) C 13 /104. RY*( 1) H 14 0.56 10.82 0.069 23. CR ( 1) C 13 /108. RY*( 1) H 15 0.56 10.82 0.069 23. CR ( 1) C 13 /120. RY*( 9) N 16 0.74 11.12 0.081 23. CR ( 1) C 13 /122. RY*( 1) C 17 1.23 10.86 0.104 23. CR ( 1) C 13 /158. BD*( 1) C 17 - N 18 3.56 11.06 0.177 24. CR ( 1) N 16 / 30. RY*( 3) C 1 0.76 15.43 0.097 24. CR ( 1) N 16 / 52. RY*( 3) C 5 0.78 15.39 0.098 24. CR ( 1) N 16 / 74. RY*( 3) C 9 0.78 15.39 0.098 25. CR ( 1) C 17 / 95. RY*( 2) C 13 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 /157. BD*( 1) C 13 - 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 /157. BD*( 1) C 13 - 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 1.99104 -0.72680 149(v) 2. BD ( 1) C 1 - H 3 1.99102 -0.72676 153(v) 3. BD ( 1) C 1 - H 4 1.98974 -0.72526 156(v) 4. BD ( 1) C 1 - N 16 1.98350 -0.92285 157(v),95(v),147(v),150(v) 73(v),51(v),156(g),149(g) 153(g) 5. BD ( 1) C 5 - H 6 1.99101 -0.72202 153(v) 6. BD ( 1) C 5 - H 7 1.98996 -0.72018 145(v) 7. BD ( 1) C 5 - H 8 1.98975 -0.72137 156(v) 8. BD ( 1) C 5 - N 16 1.98447 -0.92010 72(v),94(v),142(v),151(v) 155(v),29(v),145(g),153(g) 156(g) 9. BD ( 1) C 9 - H 10 1.98996 -0.72016 145(v) 10. BD ( 1) C 9 - H 11 1.99102 -0.72200 149(v) 11. BD ( 1) C 9 - H 12 1.98976 -0.72134 156(v) 12. BD ( 1) C 9 - N 16 1.98449 -0.92020 50(v),94(v),143(v),146(v) 154(v),29(v),145(g),149(g) 156(g) 13. BD ( 1) C 13 - H 14 1.97038 -0.74002 159(v),158(v),153(v),123(v) 160(v),157(g) 14. BD ( 1) C 13 - H 15 1.97040 -0.74005 159(v),158(v),149(v),123(v) 160(v),157(g) 15. BD ( 1) C 13 - N 16 1.97746 -0.92413 160(v),158(v),28(v),144(v) 152(v),148(v),51(v),73(v) 124(v),149(g),153(g) 16. BD ( 1) C 13 - C 17 1.98886 -0.91560 158(g),132(v),145(v),155(g) 154(g) 17. BD ( 1) C 17 - N 18 1.99595 -1.21720 157(g),122(g),96(v) 18. BD ( 2) C 17 - N 18 1.98640 -0.50922 154(v),155(v) 19. BD ( 3) C 17 - N 18 1.96827 -0.50996 156(v),154(v),155(v),97(v) 20. CR ( 1) C 1 1.99946 -10.30706 46(v),38(v),42(v) 21. CR ( 1) C 5 1.99945 -10.30161 64(v),68(v),60(v) 22. CR ( 1) C 9 1.99945 -10.30163 82(v),90(v),86(v) 23. CR ( 1) C 13 1.99915 -10.34251 158(v),122(v),120(v),108(v) 104(v) 24. CR ( 1) N 16 1.99950 -14.50020 74(v),52(v),30(v) 25. CR ( 1) C 17 1.99940 -10.27373 95(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25138 122(v),157(v) 27. LP ( 1) N 18 1.96784 -0.68178 122(v),157(v),126(v) 28. RY*( 1) C 1 0.00310 0.67173 29. RY*( 2) C 1 0.00304 0.67748 30. RY*( 3) C 1 0.00137 0.93123 31. RY*( 4) C 1 0.00027 0.82954 32. RY*( 5) C 1 0.00002 2.12015 33. RY*( 6) C 1 0.00001 1.80890 34. RY*( 7) C 1 0.00001 2.19231 35. RY*( 8) C 1 0.00002 1.86317 36. RY*( 9) C 1 0.00001 2.13785 37. RY*( 10) C 1 0.00000 3.86299 38. RY*( 1) H 2 0.00051 0.46146 39. RY*( 2) H 2 0.00005 2.15121 40. RY*( 3) H 2 0.00005 2.15449 41. RY*( 4) H 2 0.00000 2.75751 42. RY*( 1) H 3 0.00051 0.46175 43. RY*( 2) H 3 0.00005 2.15106 44. RY*( 3) H 3 0.00005 2.15461 45. RY*( 4) H 3 0.00000 2.75736 46. RY*( 1) H 4 0.00046 0.45751 47. RY*( 2) H 4 0.00005 2.15433 48. RY*( 3) H 4 0.00006 2.15936 49. RY*( 4) H 4 0.00000 2.76458 50. RY*( 1) C 5 0.00309 0.66733 51. RY*( 2) C 5 0.00282 0.67252 52. RY*( 3) C 5 0.00149 0.89055 53. RY*( 4) C 5 0.00029 0.83076 54. RY*( 5) C 5 0.00002 2.20431 55. RY*( 6) C 5 0.00002 1.82896 56. RY*( 7) C 5 0.00002 2.11132 57. RY*( 8) C 5 0.00001 1.97642 58. RY*( 9) C 5 0.00002 2.07571 59. RY*( 10) C 5 0.00000 3.83438 60. RY*( 1) H 6 0.00050 0.46302 61. RY*( 2) H 6 0.00006 2.16410 62. RY*( 3) H 6 0.00005 2.14675 63. RY*( 4) H 6 0.00000 2.76585 64. RY*( 1) H 7 0.00062 0.50569 65. RY*( 2) H 7 0.00006 2.18105 66. RY*( 3) H 7 0.00005 2.16977 67. RY*( 4) H 7 0.00001 2.75507 68. RY*( 1) H 8 0.00048 0.46249 69. RY*( 2) H 8 0.00005 2.16553 70. RY*( 3) H 8 0.00005 2.14720 71. RY*( 4) H 8 0.00000 2.76639 72. RY*( 1) C 9 0.00309 0.66720 73. RY*( 2) C 9 0.00283 0.67195 74. RY*( 3) C 9 0.00149 0.88966 75. RY*( 4) C 9 0.00029 0.83166 76. RY*( 5) C 9 0.00002 2.20254 77. RY*( 6) C 9 0.00002 1.83098 78. RY*( 7) C 9 0.00002 2.11298 79. RY*( 8) C 9 0.00001 1.97473 80. RY*( 9) C 9 0.00002 2.07569 81. RY*( 10) C 9 0.00000 3.83384 82. RY*( 1) H 10 0.00062 0.50552 83. RY*( 2) H 10 0.00006 2.18094 84. RY*( 3) H 10 0.00005 2.16947 85. RY*( 4) H 10 0.00001 2.75533 86. RY*( 1) H 11 0.00050 0.46292 87. RY*( 2) H 11 0.00006 2.16396 88. RY*( 3) H 11 0.00005 2.14673 89. RY*( 4) H 11 0.00000 2.76594 90. RY*( 1) H 12 0.00048 0.46245 91. RY*( 2) H 12 0.00005 2.16537 92. RY*( 3) H 12 0.00005 2.14719 93. RY*( 4) H 12 0.00000 2.76649 94. RY*( 1) C 13 0.00384 0.88535 95. RY*( 2) C 13 0.00324 0.64957 96. RY*( 3) C 13 0.00182 1.19155 97. RY*( 4) C 13 0.00064 1.18518 98. RY*( 5) C 13 0.00037 1.33406 99. RY*( 6) C 13 0.00038 1.94414 100. RY*( 7) C 13 0.00004 1.99912 101. RY*( 8) C 13 0.00003 4.09591 102. RY*( 9) C 13 0.00001 1.97673 103. RY*( 10) C 13 0.00001 1.99160 104. RY*( 1) H 14 0.00094 0.47836 105. RY*( 2) H 14 0.00005 2.15860 106. RY*( 3) H 14 0.00005 2.19132 107. RY*( 4) H 14 0.00001 2.74340 108. RY*( 1) H 15 0.00094 0.47816 109. RY*( 2) H 15 0.00005 2.15918 110. RY*( 3) H 15 0.00005 2.19132 111. RY*( 4) H 15 0.00001 2.74341 112. RY*( 1) N 16 0.00075 1.51278 113. RY*( 2) N 16 0.00075 1.57205 114. RY*( 3) N 16 0.00068 1.71939 115. RY*( 4) N 16 0.00065 1.94805 116. RY*( 5) N 16 0.00061 1.73100 117. RY*( 6) N 16 0.00057 2.03447 118. RY*( 7) N 16 0.00040 1.26526 119. RY*( 8) N 16 0.00022 1.12389 120. RY*( 9) N 16 0.00021 0.77695 121. RY*( 10) N 16 0.00001 3.81919 122. RY*( 1) C 17 0.01850 0.52126 123. RY*( 2) C 17 0.00266 0.70682 124. RY*( 3) C 17 0.00211 0.69729 125. RY*( 4) C 17 0.00086 0.93524 126. RY*( 5) C 17 0.00009 3.80478 127. RY*( 6) C 17 0.00003 1.72152 128. RY*( 7) C 17 0.00002 2.41738 129. RY*( 8) C 17 0.00001 2.26256 130. RY*( 9) C 17 0.00001 1.86687 131. RY*( 10) C 17 0.00000 1.71770 132. RY*( 1) N 18 0.00222 1.54128 133. RY*( 2) N 18 0.00016 1.12177 134. RY*( 3) N 18 0.00002 0.98164 135. RY*( 4) N 18 0.00000 3.81610 136. RY*( 5) N 18 0.00001 0.64924 137. RY*( 6) N 18 0.00000 1.82094 138. RY*( 7) N 18 0.00000 1.69338 139. RY*( 8) N 18 0.00000 1.61321 140. RY*( 9) N 18 0.00000 1.68684 141. RY*( 10) N 18 0.00000 1.64816 142. BD*( 1) C 1 - H 2 0.00470 0.26295 143. BD*( 1) C 1 - H 3 0.00470 0.26280 144. BD*( 1) C 1 - H 4 0.00406 0.26677 145. BD*( 1) C 1 - N 16 0.01630 0.04346 146. BD*( 1) C 5 - H 6 0.00443 0.26686 147. BD*( 1) C 5 - H 7 0.00556 0.27689 148. BD*( 1) C 5 - H 8 0.00412 0.26947 149. BD*( 1) C 5 - N 16 0.01787 0.04441 150. BD*( 1) C 9 - H 10 0.00555 0.27683 151. BD*( 1) C 9 - H 11 0.00443 0.26688 152. BD*( 1) C 9 - H 12 0.00412 0.26943 153. BD*( 1) C 9 - N 16 0.01788 0.04447 154. BD*( 1) C 13 - H 14 0.01270 0.24905 155. BD*( 1) C 13 - H 15 0.01269 0.24917 156. BD*( 1) C 13 - N 16 0.04332 0.01926 157. BD*( 1) C 13 - C 17 0.02336 0.25337 158. BD*( 1) C 17 - N 18 0.00989 0.71766 159. BD*( 2) C 17 - N 18 0.02867 -0.07051 160. BD*( 3) C 17 - N 18 0.01520 -0.07047 ------------------------------- Total Lewis 53.68734 ( 99.4210%) Valence non-Lewis 0.23956 ( 0.4436%) Rydberg non-Lewis 0.07310 ( 0.1354%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-15-36-2\SP\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\19-O ct-2012\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\N(CH3 )3(CH2CN) MO\\1,1\C,0,0.83187781,-2.45247977,1.20013817\H,0,1.92206422 ,-2.46012746,1.18046803\H,0,0.46001491,-1.42763168,1.17901586\H,0,0.47 261472,-2.95980422,2.09510736\C,0,-1.20337123,-3.18886676,0.00898685\H ,0,-1.55350876,-2.15618135,0.00449682\H,0,-1.57093882,-3.71661726,-0.8 7062077\H,0,-1.53394243,-3.69291647,0.91681894\C,0,0.81739624,-4.61782 914,0.00948306\H,0,0.44320065,-5.14043007,-0.87042435\H,0,1.90774733,- 4.60415361,0.00606854\H,0,0.45161453,-5.09793249,0.9168193\C,0,0.81958 289,-2.47147097,-1.25681579\H,0,0.46194489,-1.43889254,-1.21485098\H,0 ,1.91235891,-2.46652358,-1.21659039\N,0,0.31042122,-3.19149996,-0.0109 633\C,0,0.35917548,-3.11911468,-2.48152281\N,0,-0.01782185,-3.64956459 ,-3.44131371\\Version=EM64L-G09RevC.01\State=1-A\HF=-306.39377\RMSD=2. 997e-09\Dipole=0.3794891,0.5322195,2.1714879\Quadrupole=1.4252318,1.53 56168,-2.9608486,0.1483366,-1.1364485,-1.5968406\PG=C01 [X(C5H11N2)]\\ @ "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 2 minutes 19.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 07:08:15 2012.