Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80640/Gau-2898.inp" -scrdir="/home/scan-user-1/run/80640/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2899. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 17-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5446606.cx1b/rwf --------------------------------------------------- # b3lyp/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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------------ [N(CH3)3(CH2CN)]+ energy ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.58621 -0.88696 1.23737 H 0.36306 -1.42192 1.23495 H -0.65959 -0.25058 2.11982 H -1.41656 -1.59228 1.21435 C -0.58579 -0.88677 -1.23748 H -1.41609 -1.59215 -1.21481 H -0.65895 -0.25026 -2.11985 H 0.36353 -1.42166 -1.23484 C -1.97477 0.73927 -0.00016 H -2.02699 1.35999 0.8948 H -2.02665 1.36019 -0.89501 H -2.7915 0.01785 -0.0004 C 0.46838 1.00184 0.00025 H 0.35423 1.62885 -0.8884 H 0.35423 1.62844 0.88919 N -0.66687 -0.01851 0. C 1.77677 0.35418 0.00008 N 2.80558 -0.1809 -0.00002 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586211 -0.886964 1.237373 2 1 0 0.363064 -1.421916 1.234946 3 1 0 -0.659593 -0.250575 2.119815 4 1 0 -1.416563 -1.592278 1.214347 5 6 0 -0.585786 -0.886772 -1.237478 6 1 0 -1.416094 -1.592149 -1.214805 7 1 0 -0.658948 -0.250258 -2.119847 8 1 0 0.363528 -1.421657 -1.234844 9 6 0 -1.974774 0.739273 -0.000164 10 1 0 -2.026991 1.359991 0.894801 11 1 0 -2.026652 1.360188 -0.895013 12 1 0 -2.791495 0.017850 -0.000398 13 6 0 0.468384 1.001838 0.000251 14 1 0 0.354232 1.628854 -0.888399 15 1 0 0.354229 1.628439 0.889194 16 7 0 -0.666865 -0.018505 -0.000001 17 6 0 1.776768 0.354182 0.000077 18 7 0 2.805579 -0.180900 -0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089634 0.000000 3 H 1.090449 1.789095 0.000000 4 H 1.089717 1.787881 1.786909 0.000000 5 C 2.474851 2.701773 3.417837 2.683165 0.000000 6 H 2.683127 3.032435 3.673119 2.429152 1.089717 7 H 3.417837 3.697557 4.239662 3.673125 1.090448 8 H 2.701806 2.469790 3.697560 3.032552 1.089636 9 C 2.470678 3.414926 2.683992 2.687521 2.470679 10 H 2.691098 3.683350 2.442204 3.031604 3.416377 11 H 3.416377 4.241176 3.681385 3.679492 2.691135 12 H 2.685897 3.681066 3.018669 2.441015 2.685863 13 C 2.492030 2.722159 2.708029 3.428774 2.492006 14 H 3.425300 3.716970 3.689098 4.234731 2.708111 15 H 2.707934 3.069900 2.464337 3.689776 3.425295 16 N 1.513876 2.134341 2.132494 2.124488 1.513873 17 C 2.941941 2.584180 3.285556 3.931987 2.941627 18 N 3.678846 3.005186 4.062754 4.614451 3.678439 6 7 8 9 10 6 H 0.000000 7 H 1.786909 0.000000 8 H 1.787882 1.789096 0.000000 9 C 2.687565 2.683957 3.414925 0.000000 10 H 3.679506 3.681378 4.241171 1.090404 0.000000 11 H 3.031723 2.442206 3.683355 1.090404 1.789814 12 H 2.441026 3.018560 3.681061 1.089718 1.785270 13 C 3.428759 2.708032 2.722092 2.457226 2.674956 14 H 3.689913 2.464561 3.070135 2.646618 2.987024 15 H 4.234742 3.689222 3.716814 2.646853 2.396311 16 N 2.124488 2.132491 2.134334 1.511573 2.133276 17 C 3.931731 3.285139 2.583773 3.771255 4.034943 18 N 4.614092 4.062195 3.004643 4.868110 5.150610 11 12 13 14 15 11 H 0.000000 12 H 1.785271 0.000000 13 C 2.674905 3.405150 0.000000 14 H 2.396004 3.644102 1.093562 0.000000 15 H 2.987298 3.644304 1.093563 1.777593 0.000000 16 N 2.133275 2.124941 1.526398 2.132060 2.132071 17 C 4.034754 4.580627 1.459907 2.106606 2.106627 18 N 5.150381 5.600602 2.619418 3.173882 3.173882 16 17 18 16 N 0.000000 17 C 2.471890 0.000000 18 N 3.476239 1.159640 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586211 -0.886964 -1.237373 2 1 0 -0.363064 -1.421916 -1.234946 3 1 0 0.659593 -0.250575 -2.119815 4 1 0 1.416563 -1.592278 -1.214347 5 6 0 0.585786 -0.886772 1.237478 6 1 0 1.416094 -1.592149 1.214805 7 1 0 0.658948 -0.250258 2.119847 8 1 0 -0.363528 -1.421657 1.234844 9 6 0 1.974774 0.739273 0.000164 10 1 0 2.026991 1.359991 -0.894801 11 1 0 2.026652 1.360188 0.895013 12 1 0 2.791495 0.017850 0.000398 13 6 0 -0.468384 1.001838 -0.000251 14 1 0 -0.354232 1.628854 0.888399 15 1 0 -0.354229 1.628439 -0.889194 16 7 0 0.666865 -0.018505 0.000001 17 6 0 -1.776768 0.354182 -0.000077 18 7 0 -2.805579 -0.180900 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4767238 1.7564456 1.7397050 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9080706488 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393770592 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66835 -14.51516 -10.47140 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40308 -1.21471 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93740 -0.83533 -0.74399 -0.72370 Alpha occ. eigenvalues -- -0.71781 -0.66918 -0.65226 -0.61722 -0.60852 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59179 -0.59114 -0.52555 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14117 -0.12382 -0.08297 -0.07808 Alpha virt. eigenvalues -- -0.07102 -0.06117 -0.04153 -0.03685 -0.03557 Alpha virt. eigenvalues -- -0.02107 -0.02012 -0.01683 0.00428 0.01275 Alpha virt. eigenvalues -- 0.02375 0.03356 0.03899 0.17198 0.27891 Alpha virt. eigenvalues -- 0.27963 0.28840 0.29385 0.34992 0.36060 Alpha virt. eigenvalues -- 0.39383 0.41905 0.44266 0.47134 0.49019 Alpha virt. eigenvalues -- 0.51995 0.52648 0.54759 0.57838 0.58824 Alpha virt. eigenvalues -- 0.60935 0.61923 0.63663 0.64214 0.66887 Alpha virt. eigenvalues -- 0.68193 0.68247 0.69543 0.71480 0.72659 Alpha virt. eigenvalues -- 0.73274 0.74519 0.77620 0.77833 0.80154 Alpha virt. eigenvalues -- 0.81858 0.82387 0.99764 1.02747 1.09780 Alpha virt. eigenvalues -- 1.24657 1.25278 1.26103 1.26317 1.29064 Alpha virt. eigenvalues -- 1.30718 1.34493 1.37106 1.45176 1.52367 Alpha virt. eigenvalues -- 1.55023 1.60007 1.60938 1.61369 1.63374 Alpha virt. eigenvalues -- 1.65741 1.66723 1.68685 1.68971 1.76404 Alpha virt. eigenvalues -- 1.77199 1.81552 1.82009 1.82647 1.83817 Alpha virt. eigenvalues -- 1.86024 1.86804 1.89068 1.89079 1.90521 Alpha virt. eigenvalues -- 1.90854 1.92021 1.94659 1.97175 2.07532 Alpha virt. eigenvalues -- 2.10265 2.11236 2.16842 2.20408 2.21355 Alpha virt. eigenvalues -- 2.31457 2.38769 2.40796 2.43296 2.43651 Alpha virt. eigenvalues -- 2.45539 2.46552 2.47909 2.49441 2.53357 Alpha virt. eigenvalues -- 2.61611 2.65559 2.67033 2.67462 2.71163 Alpha virt. eigenvalues -- 2.71222 2.73180 2.76830 2.80020 2.94400 Alpha virt. eigenvalues -- 2.99811 3.03128 3.03361 3.15007 3.19418 Alpha virt. eigenvalues -- 3.20228 3.21966 3.22347 3.23270 3.29890 Alpha virt. eigenvalues -- 3.31093 3.90475 3.97329 4.09730 4.30696 Alpha virt. eigenvalues -- 4.32293 4.33552 4.54457 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66835 -14.51516 -10.47140 -10.42987 -10.42456 1 1 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.82469 2 2S -0.00002 -0.00002 -0.00046 -0.00045 0.04164 3 2PX 0.00002 0.00000 0.00008 -0.00012 0.00006 4 2PY 0.00015 0.00000 -0.00014 -0.00009 0.00042 5 2PZ 0.00021 0.00000 0.00000 -0.00001 0.00068 6 3S -0.00024 0.00011 0.00171 0.00150 -0.01387 7 3PX -0.00001 -0.00004 -0.00091 0.00125 -0.00002 8 3PY -0.00003 0.00003 0.00119 0.00095 -0.00019 9 3PZ -0.00008 0.00002 0.00020 0.00015 -0.00152 10 4XX 0.00001 -0.00001 -0.00014 -0.00009 -0.00725 11 4YY 0.00010 -0.00001 -0.00008 -0.00006 -0.00728 12 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 -0.00742 13 4XY 0.00001 0.00000 -0.00009 0.00008 0.00000 14 4XZ 0.00001 0.00000 -0.00004 0.00006 0.00000 15 4YZ 0.00014 0.00000 0.00006 0.00005 -0.00006 16 2 H 1S -0.00002 0.00000 -0.00014 0.00003 0.00002 17 2S -0.00001 -0.00004 -0.00035 0.00077 0.00236 18 3PX -0.00002 -0.00001 0.00007 0.00003 -0.00011 19 3PY -0.00003 0.00000 -0.00009 0.00001 -0.00006 20 3PZ -0.00004 0.00000 -0.00001 -0.00001 0.00009 21 3 H 1S -0.00002 -0.00001 -0.00020 -0.00016 -0.00008 22 2S -0.00005 -0.00001 -0.00043 -0.00049 0.00172 23 3PX 0.00000 0.00000 0.00006 -0.00008 0.00002 24 3PY -0.00002 0.00000 -0.00006 -0.00004 0.00013 25 3PZ -0.00005 0.00000 -0.00002 -0.00002 -0.00009 26 4 H 1S -0.00002 0.00000 0.00004 -0.00014 0.00003 27 2S -0.00003 0.00001 0.00063 -0.00039 0.00232 28 3PX 0.00001 0.00000 -0.00003 -0.00007 0.00011 29 3PY -0.00004 0.00000 0.00001 -0.00006 -0.00009 30 3PZ -0.00004 0.00000 0.00000 0.00000 0.00009 31 5 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.55322 32 2S -0.00002 -0.00002 -0.00046 -0.00045 -0.02811 33 2PX 0.00002 0.00000 0.00008 -0.00012 -0.00004 34 2PY 0.00015 0.00000 -0.00014 -0.00009 -0.00025 35 2PZ -0.00021 0.00000 0.00000 0.00001 0.00051 36 3S -0.00024 0.00011 0.00171 0.00150 0.00999 37 3PX -0.00001 -0.00004 -0.00091 0.00125 -0.00002 38 3PY -0.00003 0.00003 0.00119 0.00095 -0.00021 39 3PZ 0.00008 -0.00002 -0.00020 -0.00015 -0.00158 40 4XX 0.00001 -0.00001 -0.00014 -0.00009 0.00480 41 4YY 0.00010 -0.00001 -0.00007 -0.00006 0.00481 42 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 0.00498 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 -0.00003 46 6 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00009 47 2S -0.00003 0.00001 0.00063 -0.00039 -0.00177 48 3PX 0.00001 0.00000 -0.00003 -0.00007 -0.00006 49 3PY -0.00004 0.00000 0.00001 -0.00006 0.00008 50 3PZ 0.00004 0.00000 0.00000 0.00000 0.00009 51 7 H 1S -0.00002 -0.00001 -0.00020 -0.00016 0.00008 52 2S -0.00005 -0.00001 -0.00043 -0.00049 -0.00089 53 3PX 0.00000 0.00000 0.00006 -0.00008 -0.00001 54 3PY -0.00002 0.00000 -0.00006 -0.00004 -0.00010 55 3PZ 0.00005 0.00000 0.00002 0.00002 -0.00007 56 8 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00008 57 2S -0.00001 -0.00004 -0.00035 0.00077 -0.00182 58 3PX -0.00002 -0.00001 0.00007 0.00003 0.00007 59 3PY -0.00003 0.00000 -0.00009 0.00001 0.00005 60 3PZ 0.00004 0.00000 0.00001 0.00001 0.00010 61 9 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00022 62 2S -0.00004 -0.00001 -0.00014 0.04999 -0.00010 63 2PX -0.00024 0.00000 0.00007 -0.00083 0.00000 64 2PY -0.00014 0.00000 -0.00002 -0.00041 0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00015 66 3S -0.00008 -0.00002 0.00035 -0.01613 0.00043 67 3PX -0.00001 0.00000 -0.00008 0.00153 -0.00007 68 3PY 0.00004 0.00001 0.00051 0.00048 -0.00023 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00156 70 4XX 0.00022 0.00000 0.00001 -0.00892 -0.00003 71 4YY 0.00007 0.00000 -0.00002 -0.00881 -0.00002 72 4ZZ 0.00001 0.00000 -0.00006 -0.00877 -0.00003 73 4XY 0.00013 0.00000 -0.00008 -0.00009 0.00002 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00009 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00011 76 10 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00015 77 2S -0.00004 0.00000 -0.00039 0.00250 -0.00069 78 3PX 0.00004 0.00000 0.00003 -0.00007 0.00000 79 3PY 0.00003 0.00000 -0.00002 0.00008 0.00006 80 3PZ -0.00001 0.00000 -0.00002 -0.00016 0.00004 81 11 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00012 82 2S -0.00004 0.00000 -0.00039 0.00250 0.00072 83 3PX 0.00004 0.00000 0.00003 -0.00007 0.00000 84 3PY 0.00003 0.00000 -0.00002 0.00008 -0.00004 85 3PZ 0.00001 0.00000 0.00002 0.00016 0.00002 86 12 H 1S -0.00002 0.00000 0.00003 -0.00006 -0.00004 87 2S -0.00003 0.00001 0.00016 0.00227 -0.00011 88 3PX 0.00006 0.00000 -0.00001 0.00008 0.00001 89 3PY 0.00002 0.00000 -0.00003 -0.00017 0.00001 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 91 13 C 1S -0.00002 0.00004 0.99318 0.00003 0.00001 92 2S -0.00010 -0.00007 0.05044 -0.00012 -0.00011 93 2PX 0.00019 -0.00022 0.00009 -0.00013 0.00000 94 2PY -0.00016 -0.00012 -0.00079 -0.00004 0.00002 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00020 96 3S 0.00040 -0.00145 -0.02389 -0.00167 0.00049 97 3PX -0.00013 0.00027 0.00240 0.00319 -0.00004 98 3PY -0.00017 0.00017 0.00322 0.00120 -0.00025 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00189 100 4XX 0.00016 0.00045 -0.00874 0.00002 -0.00003 101 4YY 0.00012 0.00016 -0.00864 -0.00008 -0.00002 102 4ZZ -0.00001 0.00006 -0.00849 -0.00006 -0.00003 103 4XY -0.00015 0.00022 0.00008 -0.00006 -0.00001 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 0.00017 107 2S -0.00003 0.00008 0.00255 -0.00040 0.00083 108 3PX -0.00003 0.00000 -0.00001 -0.00012 -0.00001 109 3PY 0.00005 0.00000 -0.00001 -0.00003 -0.00006 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 -0.00081 113 3PX -0.00003 0.00000 -0.00001 -0.00012 0.00001 114 3PY 0.00005 0.00000 -0.00001 -0.00003 0.00008 115 3PZ -0.00001 0.00000 -0.00019 -0.00003 0.00003 116 16 N 1S 0.99273 0.00000 -0.00008 -0.00003 -0.00001 117 2S 0.03465 0.00002 0.00001 0.00025 0.00007 118 2PX -0.00003 -0.00002 -0.00007 0.00001 0.00000 119 2PY 0.00007 0.00001 -0.00002 0.00003 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 121 3S 0.00345 0.00001 0.00236 0.00069 0.00016 122 3PX 0.00004 0.00001 -0.00077 0.00049 -0.00001 123 3PY -0.00018 0.00008 0.00123 0.00028 -0.00009 124 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00047 125 4XX -0.00834 0.00001 -0.00019 -0.00030 0.00001 126 4YY -0.00834 0.00001 -0.00025 -0.00010 -0.00003 127 4ZZ -0.00833 0.00002 -0.00009 0.00003 -0.00008 128 4XY 0.00000 -0.00001 0.00020 -0.00022 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 130 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00035 131 17 C 1S 0.00001 0.00004 0.00223 -0.00010 -0.00003 132 2S 0.00008 0.00017 -0.00025 -0.00022 -0.00001 133 2PX 0.00000 0.00068 -0.00014 0.00001 -0.00003 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 -0.00008 137 3PX -0.00041 0.00211 0.00683 0.00309 -0.00010 138 3PY -0.00007 0.00107 0.00312 0.00192 -0.00008 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 140 4XX -0.00007 -0.00138 -0.00061 0.00000 -0.00002 141 4YY 0.00000 -0.00034 -0.00034 -0.00006 0.00000 142 4ZZ 0.00001 0.00005 -0.00016 -0.00007 -0.00002 143 4XY 0.00001 -0.00085 -0.00029 0.00004 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00008 146 18 N 1S 0.00000 0.99280 -0.00004 -0.00005 0.00000 147 2S 0.00001 0.03453 -0.00008 -0.00018 0.00001 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 0.00000 0.00000 0.00000 -0.00001 151 3S -0.00020 0.00644 0.00411 0.00269 -0.00013 152 3PX 0.00000 0.00097 0.00071 0.00066 -0.00005 153 3PY -0.00006 0.00052 0.00048 0.00025 0.00002 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 0.00002 157 4ZZ 0.00000 -0.00834 -0.00012 -0.00008 0.00001 158 4XY 0.00001 0.00067 0.00006 -0.00002 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 160 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.42455 -10.40308 -1.21471 -1.07876 -0.97240 1 1 C 1S 0.55308 0.00007 -0.05637 0.00878 0.04331 2 2S 0.02746 -0.00005 0.10613 -0.01550 -0.08447 3 2PX 0.00005 0.00012 0.00342 -0.00693 -0.02722 4 2PY 0.00037 -0.00004 0.04150 -0.00467 0.00255 5 2PZ 0.00032 -0.00003 0.05815 -0.00852 -0.02464 6 3S -0.00747 0.00004 0.03183 -0.01355 -0.06450 7 3PX -0.00011 -0.00043 0.00035 0.00375 -0.00346 8 3PY -0.00102 0.00034 -0.00349 0.00056 -0.00191 9 3PZ 0.00045 -0.00007 -0.00369 0.00081 -0.00311 10 4XX -0.00503 -0.00005 -0.00650 0.00128 0.00290 11 4YY -0.00507 -0.00006 -0.00035 0.00054 0.00331 12 4ZZ -0.00495 -0.00006 0.00592 -0.00047 -0.00116 13 4XY -0.00001 0.00005 0.00059 -0.00067 -0.00154 14 4XZ -0.00001 0.00001 0.00098 -0.00074 -0.00278 15 4YZ -0.00007 0.00002 0.01024 -0.00123 -0.00158 16 2 H 1S -0.00015 -0.00009 0.02242 -0.00042 -0.01846 17 2S 0.00097 0.00017 0.00234 0.00738 -0.00485 18 3PX -0.00009 -0.00001 0.00264 -0.00058 -0.00254 19 3PY 0.00001 0.00004 0.00199 0.00020 -0.00080 20 3PZ -0.00003 0.00003 0.00066 0.00007 -0.00032 21 3 H 1S 0.00001 0.00000 0.02246 -0.00347 -0.01964 22 2S 0.00186 -0.00025 0.00374 0.00090 -0.00214 23 3PX 0.00001 0.00005 -0.00021 -0.00030 -0.00051 24 3PY 0.00007 -0.00003 -0.00127 0.00025 0.00157 25 3PZ -0.00004 -0.00002 0.00320 -0.00046 -0.00203 26 4 H 1S -0.00016 0.00008 0.02219 -0.00571 -0.03673 27 2S 0.00099 0.00029 0.00282 -0.00234 -0.01106 28 3PX 0.00010 -0.00003 -0.00226 0.00043 0.00225 29 3PY -0.00002 0.00003 0.00246 -0.00060 -0.00217 30 3PZ -0.00003 0.00000 0.00063 -0.00009 -0.00027 31 5 C 1S 0.82460 0.00007 -0.05637 0.00878 0.04330 32 2S 0.04120 -0.00005 0.10613 -0.01549 -0.08445 33 2PX 0.00007 0.00012 0.00344 -0.00694 -0.02722 34 2PY 0.00051 -0.00004 0.04149 -0.00466 0.00256 35 2PZ -0.00055 0.00003 -0.05816 0.00851 0.02462 36 3S -0.01218 0.00004 0.03183 -0.01355 -0.06447 37 3PX -0.00011 -0.00043 0.00035 0.00375 -0.00346 38 3PY -0.00102 0.00034 -0.00349 0.00056 -0.00191 39 3PZ 0.00016 0.00007 0.00370 -0.00081 0.00311 40 4XX -0.00740 -0.00005 -0.00650 0.00128 0.00290 41 4YY -0.00745 -0.00006 -0.00035 0.00054 0.00331 42 4ZZ -0.00740 -0.00006 0.00592 -0.00047 -0.00116 43 4XY -0.00001 0.00005 0.00059 -0.00067 -0.00154 44 4XZ 0.00001 -0.00001 -0.00098 0.00074 0.00278 45 4YZ 0.00008 -0.00002 -0.01024 0.00123 0.00158 46 6 H 1S -0.00013 0.00008 0.02219 -0.00571 -0.03673 47 2S 0.00180 0.00029 0.00282 -0.00234 -0.01106 48 3PX 0.00013 -0.00003 -0.00226 0.00043 0.00225 49 3PY -0.00005 0.00003 0.00246 -0.00060 -0.00217 50 3PZ -0.00001 0.00000 -0.00063 0.00009 0.00027 51 7 H 1S -0.00002 0.00000 0.02246 -0.00347 -0.01963 52 2S 0.00238 -0.00025 0.00374 0.00090 -0.00214 53 3PX 0.00001 0.00005 -0.00021 -0.00030 -0.00051 54 3PY 0.00012 -0.00003 -0.00127 0.00025 0.00157 55 3PZ 0.00007 0.00002 -0.00320 0.00046 0.00202 56 8 H 1S -0.00013 -0.00009 0.02242 -0.00041 -0.01845 57 2S 0.00179 0.00017 0.00234 0.00739 -0.00486 58 3PX -0.00013 -0.00001 0.00265 -0.00058 -0.00254 59 3PY -0.00002 0.00004 0.00199 0.00020 -0.00080 60 3PZ 0.00000 -0.00003 -0.00066 -0.00007 0.00032 61 9 C 1S 0.00113 0.00000 -0.05781 0.01501 0.05116 62 2S -0.00050 -0.00027 0.10884 -0.02616 -0.10066 63 2PX 0.00002 -0.00003 -0.06323 0.01014 0.00405 64 2PY 0.00010 -0.00008 -0.03574 0.00946 0.03740 65 2PZ -0.00003 0.00000 -0.00001 0.00000 0.00000 66 3S 0.00218 0.00164 0.03302 -0.02543 -0.07539 67 3PX -0.00036 -0.00102 0.00391 0.00813 -0.00189 68 3PY -0.00118 0.00021 0.00206 -0.00152 0.00339 69 3PZ 0.00031 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00017 0.00002 0.00758 -0.00079 0.00265 71 4YY -0.00012 -0.00009 -0.00205 0.00076 -0.00042 72 4ZZ -0.00015 -0.00008 -0.00686 0.00181 0.00365 73 4XY 0.00009 0.00003 0.00945 -0.00183 -0.00389 74 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 76 10 H 1S -0.00005 -0.00012 0.02301 -0.00575 -0.02433 77 2S 0.00022 -0.00017 0.00351 -0.00018 -0.00282 78 3PX 0.00001 0.00003 -0.00091 -0.00002 -0.00009 79 3PY 0.00003 -0.00001 -0.00220 0.00066 0.00222 80 3PZ 0.00004 0.00000 0.00259 -0.00064 -0.00213 81 11 H 1S -0.00010 -0.00012 0.02301 -0.00575 -0.02433 82 2S -0.00006 -0.00017 0.00351 -0.00018 -0.00282 83 3PX 0.00001 0.00003 -0.00091 -0.00002 -0.00009 84 3PY 0.00005 -0.00001 -0.00220 0.00066 0.00222 85 3PZ -0.00006 0.00000 -0.00259 0.00064 0.00213 86 12 H 1S -0.00020 -0.00001 0.02278 -0.00786 -0.04152 87 2S -0.00058 0.00027 0.00343 -0.00435 -0.01074 88 3PX 0.00003 0.00000 -0.00309 0.00075 0.00299 89 3PY 0.00005 0.00003 0.00166 -0.00063 -0.00201 90 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00003 -0.00263 -0.06595 -0.03525 -0.16941 92 2S -0.00058 -0.00059 0.12700 0.07264 0.33709 93 2PX 0.00001 0.00051 0.04929 -0.04205 -0.03296 94 2PY 0.00012 0.00018 -0.05330 -0.01245 -0.01961 95 2PZ -0.00004 0.00000 0.00001 0.00000 0.00001 96 3S 0.00249 0.01175 0.03943 -0.05287 0.32434 97 3PX -0.00020 -0.00517 -0.00151 0.04272 -0.01728 98 3PY -0.00126 -0.00249 0.00461 0.01767 -0.01122 99 3PZ 0.00037 0.00000 0.00000 -0.00001 0.00000 100 4XX -0.00017 -0.00076 0.00389 0.00298 -0.00512 101 4YY -0.00011 -0.00041 0.00194 -0.00100 -0.00793 102 4ZZ -0.00016 -0.00025 -0.00730 -0.00260 -0.00990 103 4XY -0.00006 -0.00030 -0.00995 0.00500 0.00128 104 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 105 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 106 14 H 1S -0.00011 -0.00027 0.02709 0.01856 0.10422 107 2S -0.00011 0.00019 0.00299 -0.00053 0.01887 108 3PX 0.00001 0.00000 0.00022 -0.00060 -0.00185 109 3PY 0.00005 -0.00005 -0.00268 -0.00097 -0.00623 110 3PZ -0.00006 -0.00006 -0.00287 -0.00149 -0.00860 111 15 H 1S -0.00003 -0.00027 0.02708 0.01855 0.10422 112 2S 0.00022 0.00019 0.00298 -0.00053 0.01887 113 3PX 0.00000 0.00000 0.00022 -0.00060 -0.00185 114 3PY 0.00003 -0.00005 -0.00267 -0.00097 -0.00623 115 3PZ 0.00005 0.00006 0.00288 0.00149 0.00861 116 16 N 1S -0.00004 0.00000 -0.18286 0.02050 0.01990 117 2S 0.00035 0.00000 0.37539 -0.04310 -0.04417 118 2PX -0.00001 0.00014 -0.00346 -0.02903 -0.15198 119 2PY -0.00002 0.00006 0.00561 0.01062 0.11832 120 2PZ 0.00001 0.00000 0.00000 0.00000 -0.00002 121 3S 0.00082 -0.00115 0.43051 -0.05066 -0.06142 122 3PX -0.00004 -0.00049 -0.00314 -0.00938 -0.07503 123 3PY -0.00046 -0.00068 0.00458 0.00730 0.05469 124 3PZ 0.00009 0.00000 0.00000 0.00000 -0.00001 125 4XX 0.00004 0.00003 -0.00456 0.00205 0.00546 126 4YY -0.00017 0.00002 -0.00475 0.00103 0.00256 127 4ZZ -0.00039 -0.00008 -0.00546 0.00006 -0.00523 128 4XY -0.00002 -0.00003 -0.00064 -0.00200 -0.01115 129 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00007 0.00000 0.00000 0.00000 0.00000 131 17 C 1S -0.00015 0.99262 -0.02058 -0.15988 -0.02751 132 2S -0.00006 0.05019 0.03890 0.29496 0.06092 133 2PX -0.00015 0.00051 0.02089 -0.16012 0.18659 134 2PY 0.00003 0.00009 0.00227 -0.08558 0.09457 135 2PZ -0.00001 0.00000 0.00000 0.00001 -0.00002 136 3S -0.00040 -0.00685 0.01471 0.09914 0.03918 137 3PX -0.00049 -0.01289 0.01326 0.15727 -0.02280 138 3PY -0.00042 -0.00605 0.00249 0.07630 -0.01071 139 3PZ -0.00005 0.00000 0.00000 -0.00002 0.00000 140 4XX -0.00010 -0.00862 0.00496 0.00632 0.00811 141 4YY -0.00002 -0.00980 -0.00131 -0.01262 0.00082 142 4ZZ -0.00010 -0.01018 -0.00225 -0.02066 -0.00110 143 4XY 0.00002 0.00091 0.00294 0.01606 0.00537 144 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 145 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00002 -0.00044 -0.00693 -0.17617 0.06185 147 2S 0.00006 0.00052 0.01251 0.34804 -0.12685 148 2PX 0.00003 -0.00027 0.00756 0.17667 -0.05304 149 2PY -0.00003 -0.00012 0.00265 0.08976 -0.02714 150 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 151 3S -0.00064 -0.01227 0.02066 0.45341 -0.14767 152 3PX -0.00024 -0.00369 0.00482 0.08814 -0.01944 153 3PY 0.00008 -0.00218 0.00287 0.04536 -0.00967 154 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 155 4XX 0.00003 0.00033 -0.00025 0.00370 -0.00079 156 4YY 0.00009 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 0.00000 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 O O O O O Eigenvalues -- -0.94005 -0.93740 -0.83533 -0.74399 -0.72370 1 1 C 1S 0.08104 0.13668 0.07683 -0.04018 -0.00248 2 2S -0.15873 -0.26776 -0.15284 0.08055 0.00588 3 2PX 0.02364 -0.00408 -0.01284 -0.03647 0.15289 4 2PY 0.01138 -0.03659 0.06711 -0.00742 -0.00911 5 2PZ -0.03182 -0.00703 0.07214 -0.15151 -0.00262 6 3S -0.13532 -0.22916 -0.17524 0.12156 0.00524 7 3PX 0.00404 0.00036 -0.00281 -0.01024 0.05735 8 3PY 0.00107 -0.00625 0.00897 0.00786 -0.00325 9 3PZ -0.00419 -0.00186 0.00724 -0.03449 0.00013 10 4XX 0.00474 0.00807 -0.00166 -0.00023 -0.00114 11 4YY 0.00619 0.00379 0.00561 0.00282 0.00073 12 4ZZ -0.00011 0.00656 0.00942 -0.00962 0.00049 13 4XY 0.00151 -0.00039 0.00023 -0.00017 -0.00117 14 4XZ 0.00201 -0.00032 -0.00057 -0.00346 0.00808 15 4YZ -0.00123 -0.00368 0.00956 -0.00900 -0.00073 16 2 H 1S -0.06409 -0.08157 -0.07062 0.05020 -0.06757 17 2S -0.01583 -0.01515 -0.02308 0.02281 -0.03843 18 3PX -0.00494 -0.00727 -0.00506 0.00324 -0.00066 19 3PY -0.00269 -0.00457 -0.00199 0.00170 -0.00257 20 3PZ -0.00053 0.00030 0.00064 -0.00228 -0.00110 21 3 H 1S -0.03966 -0.09743 -0.07030 0.09556 0.00598 22 2S -0.00511 -0.02474 -0.02536 0.05102 0.00365 23 3PX 0.00085 0.00056 0.00006 -0.00099 0.00210 24 3PY 0.00288 0.00496 0.00393 -0.00311 -0.00031 25 3PZ -0.00376 -0.00764 -0.00383 0.00348 0.00027 26 4 H 1S -0.04957 -0.08231 -0.08488 0.02156 0.06642 27 2S -0.01085 -0.01765 -0.03339 0.00372 0.03889 28 3PX 0.00438 0.00623 0.00460 -0.00233 -0.00063 29 3PY -0.00277 -0.00593 -0.00359 0.00095 0.00276 30 3PZ -0.00040 0.00046 0.00062 -0.00259 0.00067 31 5 C 1S 0.08103 -0.13670 0.07683 -0.04019 -0.00250 32 2S -0.15870 0.26778 -0.15283 0.08058 0.00590 33 2PX 0.02363 0.00408 -0.01281 -0.03650 0.15290 34 2PY 0.01139 0.03659 0.06710 -0.00742 -0.00915 35 2PZ 0.03183 -0.00704 -0.07215 0.15151 0.00269 36 3S -0.13530 0.22919 -0.17524 0.12158 0.00527 37 3PX 0.00404 -0.00036 -0.00280 -0.01024 0.05735 38 3PY 0.00107 0.00625 0.00896 0.00785 -0.00326 39 3PZ 0.00419 -0.00186 -0.00724 0.03449 -0.00011 40 4XX 0.00474 -0.00807 -0.00166 -0.00023 -0.00113 41 4YY 0.00619 -0.00380 0.00560 0.00283 0.00073 42 4ZZ -0.00012 -0.00656 0.00943 -0.00962 0.00048 43 4XY 0.00151 0.00040 0.00023 -0.00017 -0.00117 44 4XZ -0.00201 -0.00032 0.00057 0.00346 -0.00808 45 4YZ 0.00123 -0.00368 -0.00956 0.00900 0.00073 46 6 H 1S -0.04956 0.08232 -0.08487 0.02158 0.06645 47 2S -0.01085 0.01766 -0.03339 0.00373 0.03890 48 3PX 0.00438 -0.00623 0.00460 -0.00233 -0.00063 49 3PY -0.00277 0.00593 -0.00359 0.00095 0.00276 50 3PZ 0.00040 0.00045 -0.00061 0.00259 -0.00067 51 7 H 1S -0.03964 0.09743 -0.07030 0.09556 0.00600 52 2S -0.00511 0.02474 -0.02536 0.05102 0.00366 53 3PX 0.00085 -0.00056 0.00006 -0.00099 0.00210 54 3PY 0.00288 -0.00496 0.00393 -0.00311 -0.00031 55 3PZ 0.00376 -0.00764 0.00383 -0.00348 -0.00027 56 8 H 1S -0.06408 0.08158 -0.07061 0.05021 -0.06756 57 2S -0.01582 0.01515 -0.02308 0.02282 -0.03842 58 3PX -0.00494 0.00727 -0.00506 0.00324 -0.00066 59 3PY -0.00269 0.00457 -0.00199 0.00170 -0.00257 60 3PZ 0.00053 0.00030 -0.00064 0.00228 0.00110 61 9 C 1S -0.15536 0.00001 0.08277 0.01457 0.05020 62 2S 0.30538 -0.00001 -0.16468 -0.02937 -0.09939 63 2PX -0.03237 -0.00001 -0.10812 -0.07641 -0.13972 64 2PY 0.00200 0.00000 -0.03174 0.10873 -0.16083 65 2PZ 0.00000 0.04513 -0.00002 -0.00002 -0.00002 66 3S 0.26048 -0.00001 -0.19180 -0.04660 -0.17075 67 3PX -0.00525 0.00000 -0.01314 -0.02806 -0.02803 68 3PY 0.00104 0.00000 -0.00027 0.04361 -0.04266 69 3PZ 0.00000 0.00629 0.00000 -0.00001 0.00000 70 4XX -0.00331 0.00000 0.01410 0.00406 0.01079 71 4YY -0.00888 0.00000 0.00138 -0.00639 0.00500 72 4ZZ -0.00866 0.00000 -0.00083 0.00447 -0.00704 73 4XY 0.00173 0.00000 0.00827 -0.00166 0.01135 74 4XZ 0.00000 -0.00437 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00199 0.00000 0.00000 0.00000 76 10 H 1S 0.10352 -0.01532 -0.07647 0.02059 -0.09488 77 2S 0.02386 -0.00788 -0.02803 0.01711 -0.04557 78 3PX -0.00088 0.00018 -0.00092 -0.00195 -0.00160 79 3PY -0.00552 0.00084 0.00325 0.00094 0.00157 80 3PZ 0.00840 -0.00007 -0.00494 0.00045 -0.00551 81 11 H 1S 0.10353 0.01531 -0.07647 0.02059 -0.09489 82 2S 0.02386 0.00788 -0.02803 0.01711 -0.04557 83 3PX -0.00088 -0.00018 -0.00092 -0.00195 -0.00160 84 3PY -0.00552 -0.00084 0.00325 0.00094 0.00157 85 3PZ -0.00840 -0.00007 0.00494 -0.00045 0.00551 86 12 H 1S 0.09288 0.00000 -0.09315 -0.07608 -0.04191 87 2S 0.01918 0.00000 -0.03645 -0.03678 -0.01126 88 3PX -0.00724 0.00000 0.00437 0.00324 0.00030 89 3PY 0.00647 0.00000 -0.00484 -0.00137 -0.00523 90 3PZ 0.00000 0.00107 0.00000 0.00000 0.00000 91 13 C 1S -0.01016 0.00001 0.04322 -0.01083 -0.03296 92 2S 0.02227 -0.00002 -0.08730 0.02110 0.06395 93 2PX 0.03552 -0.00001 0.16312 0.27908 -0.02463 94 2PY 0.03811 0.00000 -0.07730 0.09611 0.25489 95 2PZ 0.00001 0.05031 0.00001 -0.00002 -0.00006 96 3S -0.00378 -0.00002 -0.13749 -0.01231 0.12558 97 3PX 0.01651 0.00000 0.03713 0.10398 0.00990 98 3PY 0.01358 0.00000 -0.00557 0.04111 0.07792 99 3PZ 0.00000 0.00750 0.00000 -0.00001 -0.00002 100 4XX 0.00346 0.00000 0.00427 -0.00631 -0.00383 101 4YY -0.00487 0.00000 0.00742 -0.00114 -0.01168 102 4ZZ 0.00048 0.00000 -0.00241 0.00579 0.00969 103 4XY -0.00031 0.00000 -0.01566 -0.01412 0.00510 104 4XZ 0.00000 0.00353 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00310 0.00000 0.00000 0.00001 106 14 H 1S 0.01828 0.01711 -0.04882 0.05676 0.10456 107 2S 0.00626 0.00819 -0.01863 0.03505 0.05226 108 3PX 0.00058 -0.00004 0.00233 0.00425 -0.00110 109 3PY -0.00019 -0.00100 0.00133 -0.00073 -0.00052 110 3PZ -0.00123 -0.00010 0.00289 -0.00267 -0.00585 111 15 H 1S 0.01827 -0.01713 -0.04881 0.05676 0.10457 112 2S 0.00625 -0.00820 -0.01863 0.03505 0.05227 113 3PX 0.00058 0.00004 0.00233 0.00425 -0.00110 114 3PY -0.00019 0.00100 0.00133 -0.00072 -0.00052 115 3PZ 0.00123 -0.00010 -0.00289 0.00267 0.00585 116 16 N 1S 0.00321 0.00000 -0.09700 0.02517 -0.00692 117 2S -0.00695 0.00000 0.22261 -0.05716 0.01880 118 2PX 0.14568 -0.00004 -0.06989 -0.09529 0.30766 119 2PY 0.19106 0.00000 0.07405 0.25381 -0.01391 120 2PZ 0.00002 0.24207 -0.00002 -0.00005 0.00002 121 3S -0.00882 0.00000 0.35058 -0.10964 0.01975 122 3PX 0.07338 -0.00002 -0.03874 -0.04830 0.21142 123 3PY 0.09707 0.00000 0.04396 0.16519 -0.00717 124 3PZ 0.00001 0.12341 -0.00001 -0.00003 0.00002 125 4XX 0.01086 0.00000 -0.00563 -0.00634 -0.00487 126 4YY -0.00019 0.00000 -0.00423 0.00740 0.00320 127 4ZZ -0.01004 0.00000 -0.00718 0.00473 0.00167 128 4XY 0.00622 0.00000 -0.00312 -0.00232 -0.00432 129 4XZ 0.00000 -0.00155 0.00000 0.00000 0.00000 130 4YZ 0.00000 -0.01326 0.00000 0.00000 0.00000 131 17 C 1S 0.00176 0.00000 0.03853 0.07551 0.01202 132 2S -0.00551 0.00000 -0.08040 -0.16137 -0.02336 133 2PX -0.02760 0.00000 -0.10600 -0.17480 -0.06657 134 2PY -0.00158 0.00000 -0.07288 -0.09379 0.05669 135 2PZ 0.00000 0.01068 0.00002 0.00003 -0.00001 136 3S -0.00613 0.00000 -0.06609 -0.15184 -0.04880 137 3PX 0.02025 0.00000 0.00244 -0.01265 -0.02001 138 3PY 0.01275 0.00000 -0.00408 -0.00039 0.03433 139 3PZ 0.00000 0.00559 0.00000 0.00000 -0.00001 140 4XX 0.00014 0.00000 -0.00017 0.00016 -0.00164 141 4YY -0.00017 0.00000 -0.00048 0.00352 0.00381 142 4ZZ -0.00040 0.00000 0.00205 0.00535 0.00157 143 4XY 0.00146 0.00000 -0.00387 -0.00186 0.00540 144 4XZ 0.00000 0.00161 0.00000 0.00000 0.00000 145 4YZ 0.00000 -0.00011 0.00000 0.00000 0.00000 146 18 N 1S -0.00974 0.00000 -0.02768 -0.04041 -0.01060 147 2S 0.01855 0.00000 0.05766 0.08315 0.02170 148 2PX 0.00610 0.00000 0.01571 0.00315 -0.01598 149 2PY 0.00673 0.00000 0.00400 -0.00097 0.03154 150 2PZ 0.00000 0.00302 0.00000 0.00000 -0.00001 151 3S 0.04027 0.00000 0.07498 0.12747 0.03906 152 3PX 0.00628 0.00000 0.00587 0.00663 -0.00062 153 3PY 0.00557 0.00000 0.00261 -0.00144 0.01080 154 3PZ 0.00000 0.00023 0.00000 0.00000 0.00000 155 4XX -0.00087 0.00000 -0.00069 -0.00372 -0.00408 156 4YY -0.00064 0.00000 -0.00263 -0.00396 0.00179 157 4ZZ -0.00110 0.00000 -0.00258 -0.00364 -0.00075 158 4XY 0.00077 0.00000 0.00047 -0.00061 0.00231 159 4XZ 0.00000 0.00046 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00009 0.00000 0.00000 0.00000 16 17 18 19 20 O O O O O Eigenvalues -- -0.71781 -0.66918 -0.65226 -0.61722 -0.60852 1 1 C 1S -0.04580 0.00956 0.00380 0.00063 0.00519 2 2S 0.09085 -0.01735 -0.00575 -0.00010 -0.01272 3 2PX -0.00595 -0.04625 0.15339 -0.01263 0.20215 4 2PY -0.17301 -0.09881 0.06505 0.16952 -0.16513 5 2PZ -0.09107 0.18415 0.03945 -0.06500 -0.07038 6 3S 0.15533 -0.04281 -0.02337 -0.00603 -0.01418 7 3PX 0.00024 -0.01843 0.08359 -0.00248 0.10365 8 3PY -0.05067 -0.05634 0.01803 0.08532 -0.06419 9 3PZ -0.01444 0.07213 0.00808 -0.04074 -0.01958 10 4XX 0.00664 0.00216 -0.00448 -0.00666 0.00645 11 4YY -0.00719 -0.00494 0.00256 0.00040 -0.00084 12 4ZZ -0.00740 0.00481 0.00296 0.00666 -0.00496 13 4XY -0.00157 -0.00127 -0.00230 0.00030 -0.01004 14 4XZ -0.00068 -0.00135 0.00209 -0.00243 0.00112 15 4YZ -0.00994 0.00717 0.00378 -0.00149 -0.00760 16 2 H 1S 0.08596 0.03708 -0.09917 -0.05018 -0.06067 17 2S 0.03862 0.02219 -0.05600 -0.03510 -0.03032 18 3PX 0.00530 0.00152 -0.00249 -0.00236 0.00020 19 3PY 0.00056 -0.00058 -0.00259 0.00127 -0.00435 20 3PZ -0.00119 0.00318 0.00033 -0.00182 -0.00114 21 3 H 1S 0.02330 -0.12556 0.00376 0.09294 -0.01223 22 2S 0.00063 -0.07149 0.00155 0.05962 0.00397 23 3PX -0.00022 -0.00031 0.00312 -0.00058 0.00355 24 3PY -0.00473 0.00241 0.00082 0.00024 -0.00146 25 3PZ 0.00012 -0.00399 0.00078 0.00346 -0.00157 26 4 H 1S 0.09519 0.01031 0.03859 -0.07154 0.15745 27 2S 0.04539 0.00692 0.01648 -0.04384 0.11198 28 3PX -0.00505 -0.00095 0.00084 0.00357 -0.00293 29 3PY 0.00198 -0.00127 0.00276 0.00048 0.00362 30 3PZ -0.00127 0.00329 0.00069 -0.00141 -0.00093 31 5 C 1S 0.04580 0.00957 -0.00379 0.00063 -0.00518 32 2S -0.09083 -0.01736 0.00575 -0.00010 0.01270 33 2PX 0.00602 -0.04609 -0.15343 -0.01281 -0.20202 34 2PY 0.17299 -0.09878 -0.06515 0.16960 0.16491 35 2PZ -0.09105 -0.18418 0.03928 0.06492 -0.07051 36 3S -0.15531 -0.04285 0.02336 -0.00602 0.01416 37 3PX -0.00022 -0.01835 -0.08361 -0.00257 -0.10360 38 3PY 0.05066 -0.05633 -0.01808 0.08535 0.06410 39 3PZ -0.01443 -0.07213 0.00800 0.04071 -0.01965 40 4XX -0.00664 0.00216 0.00448 -0.00666 -0.00644 41 4YY 0.00719 -0.00493 -0.00256 0.00040 0.00084 42 4ZZ 0.00740 0.00482 -0.00296 0.00666 0.00495 43 4XY 0.00158 -0.00127 0.00230 0.00031 0.01004 44 4XZ -0.00069 0.00134 0.00209 0.00243 0.00112 45 4YZ -0.00994 -0.00717 0.00378 0.00148 -0.00760 46 6 H 1S -0.09518 0.01033 -0.03855 -0.07164 -0.15730 47 2S -0.04538 0.00693 -0.01646 -0.04391 -0.11187 48 3PX 0.00505 -0.00095 -0.00084 0.00357 0.00293 49 3PY -0.00198 -0.00127 -0.00276 0.00048 -0.00362 50 3PZ -0.00127 -0.00329 0.00069 0.00141 -0.00093 51 7 H 1S -0.02328 -0.12556 -0.00386 0.09293 0.01213 52 2S -0.00062 -0.07148 -0.00162 0.05960 -0.00404 53 3PX 0.00022 -0.00031 -0.00312 -0.00059 -0.00355 54 3PY 0.00473 0.00241 -0.00082 0.00024 0.00146 55 3PZ 0.00012 0.00399 0.00079 -0.00346 -0.00157 56 8 H 1S -0.08597 0.03700 0.09922 -0.05011 0.06068 57 2S -0.03863 0.02215 0.05603 -0.03506 0.03033 58 3PX -0.00530 0.00152 0.00250 -0.00236 -0.00019 59 3PY -0.00056 -0.00058 0.00259 0.00127 0.00434 60 3PZ -0.00119 -0.00318 0.00033 0.00182 -0.00114 61 9 C 1S 0.00001 -0.01157 0.00000 0.00362 0.00000 62 2S -0.00002 0.02127 0.00000 -0.01053 0.00000 63 2PX -0.00007 0.14287 0.00004 0.29059 -0.00002 64 2PY 0.00000 0.08573 0.00004 -0.24528 0.00001 65 2PZ 0.15579 0.00010 -0.22672 0.00001 -0.17041 66 3S -0.00003 0.05010 0.00001 -0.00768 0.00000 67 3PX -0.00002 0.03334 0.00001 0.12139 0.00000 68 3PY 0.00001 0.03868 0.00002 -0.12733 0.00000 69 3PZ 0.05680 0.00004 -0.11213 0.00000 -0.08914 70 4XX 0.00000 -0.00921 0.00000 0.00166 0.00000 71 4YY 0.00000 0.00295 0.00000 0.00558 0.00000 72 4ZZ 0.00000 0.00374 0.00000 -0.00750 0.00000 73 4XY 0.00000 -0.00956 0.00000 -0.01614 0.00000 74 4XZ -0.00779 0.00000 0.00403 0.00000 -0.00322 75 4YZ 0.00305 0.00000 -0.00539 -0.00001 -0.01054 76 10 H 1S -0.06971 0.04473 0.10568 -0.07795 0.09515 77 2S -0.04544 0.02490 0.06150 -0.04532 0.07235 78 3PX 0.00135 0.00162 -0.00063 0.00524 -0.00123 79 3PY 0.00256 0.00004 -0.00407 -0.00183 -0.00303 80 3PZ -0.00079 0.00260 0.00139 -0.00385 0.00091 81 11 H 1S 0.06968 0.04481 -0.10563 -0.07803 -0.09514 82 2S 0.04543 0.02495 -0.06147 -0.04538 -0.07235 83 3PX -0.00135 0.00162 0.00063 0.00524 0.00123 84 3PY -0.00256 0.00003 0.00407 -0.00182 0.00303 85 3PZ -0.00078 -0.00260 0.00139 0.00386 0.00091 86 12 H 1S -0.00002 0.04271 -0.00003 0.23398 -0.00003 87 2S -0.00001 0.03583 -0.00001 0.16607 -0.00002 88 3PX 0.00000 0.00001 0.00000 -0.00600 0.00000 89 3PY 0.00000 0.00267 0.00000 0.00377 0.00000 90 3PZ 0.00213 0.00000 -0.00402 0.00000 -0.00370 91 13 C 1S 0.00000 -0.02964 0.00000 -0.01739 -0.00001 92 2S -0.00001 0.05851 0.00001 0.02915 0.00002 93 2PX -0.00001 0.14043 0.00002 0.08260 0.00005 94 2PY 0.00005 0.22811 0.00012 0.05038 -0.00009 95 2PZ 0.24595 -0.00009 0.31864 0.00000 -0.21310 96 3S 0.00000 0.09111 0.00000 0.10787 0.00000 97 3PX -0.00001 0.07086 0.00002 -0.00133 0.00004 98 3PY 0.00001 0.09904 0.00007 -0.01000 -0.00002 99 3PZ 0.10859 -0.00005 0.16277 0.00002 -0.09456 100 4XX 0.00000 -0.01843 0.00000 -0.01284 0.00000 101 4YY 0.00000 0.00247 0.00000 0.00386 0.00000 102 4ZZ 0.00000 0.01034 0.00000 0.00484 0.00000 103 4XY 0.00000 -0.00549 0.00000 -0.00659 0.00000 104 4XZ 0.00629 0.00000 -0.00395 0.00000 0.00455 105 4YZ 0.00315 0.00000 0.01116 0.00000 -0.01634 106 14 H 1S 0.10829 0.11429 0.15196 0.04208 -0.11812 107 2S 0.06165 0.06352 0.08889 0.03236 -0.09639 108 3PX 0.00021 0.00184 -0.00129 0.00109 0.00024 109 3PY -0.00439 -0.00028 -0.00585 -0.00064 0.00385 110 3PZ -0.00135 -0.00613 -0.00201 -0.00194 0.00127 111 15 H 1S -0.10830 0.11432 -0.15192 0.04208 0.11810 112 2S -0.06165 0.06353 -0.08887 0.03238 0.09635 113 3PX -0.00021 0.00184 0.00129 0.00109 -0.00024 114 3PY 0.00439 -0.00028 0.00585 -0.00064 -0.00385 115 3PZ -0.00135 0.00613 -0.00201 0.00194 0.00127 116 16 N 1S 0.00000 0.00410 0.00000 0.00300 0.00000 117 2S 0.00000 -0.00927 0.00000 -0.00586 -0.00001 118 2PX -0.00001 -0.12986 0.00000 -0.13247 -0.00004 119 2PY 0.00006 -0.21334 -0.00005 -0.09089 0.00011 120 2PZ 0.28773 0.00005 -0.12737 0.00004 0.22213 121 3S 0.00000 -0.01863 0.00000 -0.02264 -0.00001 122 3PX -0.00001 -0.07296 0.00000 -0.06787 -0.00003 123 3PY 0.00004 -0.14038 -0.00004 -0.05752 0.00006 124 3PZ 0.19435 0.00004 -0.08428 0.00002 0.13201 125 4XX 0.00000 -0.00750 0.00000 0.00323 0.00001 126 4YY 0.00000 0.01452 0.00001 -0.01261 0.00000 127 4ZZ 0.00000 -0.00557 -0.00001 0.01060 -0.00001 128 4XY 0.00000 -0.00206 0.00000 -0.01003 0.00000 129 4XZ -0.00149 0.00001 -0.01791 -0.00001 -0.01083 130 4YZ 0.00865 0.00000 0.00449 0.00000 -0.01057 131 17 C 1S 0.00000 0.06423 0.00001 0.03731 0.00000 132 2S 0.00001 -0.14045 -0.00002 -0.07651 -0.00001 133 2PX 0.00000 -0.14244 -0.00001 -0.06196 0.00002 134 2PY 0.00002 -0.03917 0.00002 -0.02831 -0.00006 135 2PZ 0.05869 -0.00001 0.12869 0.00003 -0.07360 136 3S 0.00000 -0.14297 -0.00001 -0.12548 0.00001 137 3PX -0.00001 -0.02296 0.00002 -0.06838 0.00004 138 3PY 0.00000 -0.00006 0.00001 -0.02723 -0.00001 139 3PZ 0.01304 -0.00001 0.05116 0.00002 -0.02455 140 4XX 0.00000 -0.00068 0.00000 0.00177 0.00000 141 4YY 0.00000 0.00574 0.00000 0.00226 0.00000 142 4ZZ 0.00000 0.00334 0.00000 0.00280 0.00000 143 4XY 0.00000 0.00138 0.00000 0.00028 0.00000 144 4XZ 0.00488 0.00000 0.00621 0.00000 -0.00292 145 4YZ 0.00280 0.00000 0.00246 0.00000 -0.00390 146 18 N 1S 0.00000 -0.03338 0.00000 -0.02181 0.00000 147 2S 0.00000 0.06992 0.00001 0.04973 0.00000 148 2PX 0.00000 -0.02238 0.00000 -0.02596 0.00001 149 2PY 0.00001 0.00097 0.00001 -0.00959 -0.00004 150 2PZ 0.02172 -0.00001 0.06828 0.00002 -0.04032 151 3S -0.00001 0.11020 0.00002 0.03971 0.00002 152 3PX 0.00000 -0.00601 0.00000 -0.01687 0.00001 153 3PY 0.00000 -0.00012 0.00000 -0.00918 -0.00001 154 3PZ 0.00957 0.00000 0.02892 0.00001 -0.01811 155 4XX 0.00000 -0.00569 0.00000 -0.00296 0.00000 156 4YY 0.00000 -0.00150 0.00000 -0.00087 0.00000 157 4ZZ 0.00000 -0.00238 0.00000 -0.00033 0.00000 158 4XY 0.00000 -0.00056 0.00000 -0.00127 0.00000 159 4XZ 0.00286 0.00000 0.00710 0.00000 -0.00401 160 4YZ 0.00156 0.00000 0.00321 0.00000 -0.00236 21 22 23 24 25 O O O O O Eigenvalues -- -0.60036 -0.59333 -0.59179 -0.59114 -0.52555 1 1 C 1S 0.00769 -0.00608 -0.00303 -0.00736 -0.00095 2 2S -0.01779 0.01526 0.00856 0.01729 0.00072 3 2PX 0.10939 0.21940 0.25167 -0.05445 0.00250 4 2PY -0.20684 0.04663 0.08184 -0.18473 0.00059 5 2PZ -0.00854 0.09654 0.01005 0.27420 0.00440 6 3S -0.03211 0.02076 0.00540 0.02790 0.01552 7 3PX 0.05177 0.10284 0.11818 -0.02695 -0.00272 8 3PY -0.08653 0.01386 0.03578 -0.09074 -0.00571 9 3PZ 0.00733 0.03410 -0.00258 0.11411 0.00398 10 4XX 0.01026 -0.00559 -0.00900 0.00914 -0.00014 11 4YY 0.00342 0.00326 0.00142 -0.00085 0.00012 12 4ZZ -0.01341 0.00211 0.00740 -0.00909 0.00023 13 4XY -0.00998 -0.01037 -0.01556 0.00047 -0.00122 14 4XZ -0.00080 0.00204 -0.00173 0.00182 -0.00106 15 4YZ -0.00103 0.00759 0.00029 0.01749 0.00026 16 2 H 1S 0.00020 -0.13021 -0.17525 0.09434 -0.00350 17 2S 0.01058 -0.09688 -0.14045 0.06195 -0.02241 18 3PX 0.00169 -0.00244 -0.00315 0.00354 -0.00015 19 3PY -0.00342 -0.00328 -0.00365 -0.00040 -0.00030 20 3PZ 0.00034 0.00131 -0.00162 0.00457 -0.00013 21 3 H 1S -0.08072 -0.02567 0.04313 -0.21578 -0.00108 22 2S -0.06195 -0.03372 0.03315 -0.17665 0.00187 23 3PX 0.00218 0.00329 0.00448 -0.00016 0.00012 24 3PY -0.00186 0.00061 0.00052 0.00217 0.00011 25 3PZ -0.00392 0.00022 0.00210 -0.00554 0.00011 26 4 H 1S 0.14627 0.09347 0.09628 0.05986 0.00370 27 2S 0.13146 0.06173 0.07424 0.03917 0.00285 28 3PX -0.00304 -0.00013 0.00062 -0.00336 0.00021 29 3PY 0.00204 0.00412 0.00482 -0.00094 0.00016 30 3PZ 0.00179 0.00158 0.00066 0.00452 0.00012 31 5 C 1S 0.00770 0.00608 -0.00304 0.00735 -0.00096 32 2S -0.01781 -0.01525 0.00859 -0.01728 0.00072 33 2PX 0.10947 -0.21930 0.25176 0.05464 0.00250 34 2PY -0.20696 -0.04651 0.08163 0.18489 0.00060 35 2PZ 0.00868 0.09646 -0.01035 0.27419 -0.00441 36 3S -0.03213 -0.02075 0.00544 -0.02789 0.01553 37 3PX 0.05182 -0.10279 0.11822 0.02704 -0.00272 38 3PY -0.08657 -0.01382 0.03568 0.09081 -0.00572 39 3PZ -0.00727 0.03407 0.00247 0.11412 -0.00399 40 4XX 0.01026 0.00558 -0.00900 -0.00915 -0.00015 41 4YY 0.00342 -0.00326 0.00143 0.00086 0.00012 42 4ZZ -0.01341 -0.00211 0.00739 0.00910 0.00023 43 4XY -0.00998 0.01036 -0.01556 -0.00049 -0.00122 44 4XZ 0.00081 0.00204 0.00172 0.00181 0.00106 45 4YZ 0.00103 0.00759 -0.00032 0.01749 -0.00026 46 6 H 1S 0.14635 -0.09343 0.09642 -0.05977 0.00370 47 2S 0.13152 -0.06171 0.07434 -0.03910 0.00284 48 3PX -0.00304 0.00013 0.00062 0.00336 0.00022 49 3PY 0.00204 -0.00412 0.00482 0.00095 0.00016 50 3PZ -0.00179 0.00158 -0.00067 0.00452 -0.00012 51 7 H 1S -0.08071 0.02571 0.04287 0.21584 -0.00108 52 2S -0.06194 0.03375 0.03292 0.17669 0.00187 53 3PX 0.00218 -0.00329 0.00448 0.00017 0.00011 54 3PY -0.00186 -0.00061 0.00053 -0.00217 0.00011 55 3PZ 0.00392 0.00022 -0.00210 -0.00555 -0.00011 56 8 H 1S 0.00017 0.13011 -0.17522 -0.09453 -0.00350 57 2S 0.01058 0.09680 -0.14043 -0.06211 -0.02242 58 3PX 0.00169 0.00244 -0.00315 -0.00355 -0.00015 59 3PY -0.00343 0.00328 -0.00365 0.00039 -0.00030 60 3PZ -0.00033 0.00131 0.00161 0.00457 0.00013 61 9 C 1S 0.00040 0.00000 0.01366 0.00001 0.00422 62 2S -0.00008 -0.00001 -0.03279 -0.00002 -0.00798 63 2PX 0.08650 -0.00004 0.09842 0.00008 0.04213 64 2PY -0.17947 0.00012 0.24744 0.00013 -0.00759 65 2PZ 0.00012 0.32899 -0.00005 -0.06763 0.00001 66 3S -0.00208 -0.00001 -0.04929 -0.00003 -0.02587 67 3PX 0.04120 -0.00003 0.02598 0.00002 0.02510 68 3PY -0.08232 0.00005 0.10283 0.00005 -0.00577 69 3PZ 0.00006 0.14784 -0.00003 -0.02882 0.00001 70 4XX 0.01171 -0.00001 -0.01382 -0.00001 0.00067 71 4YY -0.00128 0.00000 0.00052 0.00000 0.00024 72 4ZZ -0.01000 0.00000 0.01478 0.00001 -0.00028 73 4XY -0.01013 0.00000 -0.00524 0.00000 -0.00373 74 4XZ 0.00001 0.00312 -0.00001 0.00286 0.00000 75 4YZ 0.00000 0.02120 0.00000 -0.00098 0.00000 76 10 H 1S -0.07033 -0.18174 0.08677 0.02831 -0.00529 77 2S -0.06129 -0.14622 0.08095 0.01226 -0.00110 78 3PX 0.00262 0.00157 0.00061 0.00030 0.00049 79 3PY -0.00091 0.00579 0.00120 -0.00055 0.00008 80 3PZ -0.00266 -0.00184 0.00335 0.00094 -0.00021 81 11 H 1S -0.07023 0.18180 0.08671 -0.02822 -0.00530 82 2S -0.06122 0.14628 0.08089 -0.01216 -0.00110 83 3PX 0.00262 -0.00157 0.00061 -0.00030 0.00049 84 3PY -0.00091 -0.00579 0.00120 0.00055 0.00008 85 3PZ 0.00266 -0.00184 -0.00335 0.00093 0.00021 86 12 H 1S 0.13188 -0.00003 -0.06459 -0.00003 0.02450 87 2S 0.11517 -0.00002 -0.03111 -0.00001 0.02443 88 3PX -0.00452 0.00000 0.00402 0.00000 -0.00017 89 3PY -0.00039 0.00000 0.00117 0.00000 0.00038 90 3PZ 0.00000 0.00537 0.00000 -0.00110 0.00000 91 13 C 1S -0.02422 0.00000 -0.00679 0.00000 0.01438 92 2S 0.05660 0.00000 0.01359 0.00001 -0.02864 93 2PX 0.14318 0.00000 0.02834 0.00002 0.10486 94 2PY -0.19259 -0.00001 -0.08002 -0.00005 0.05307 95 2PZ 0.00010 -0.04812 0.00005 0.00101 -0.00002 96 3S 0.08478 0.00001 0.04120 0.00005 -0.15699 97 3PX 0.06299 0.00000 0.00956 -0.00001 0.09464 98 3PY -0.07647 -0.00001 -0.04585 -0.00003 0.05457 99 3PZ 0.00004 -0.02452 0.00002 0.00571 -0.00002 100 4XX 0.00475 0.00000 -0.00256 0.00000 0.00336 101 4YY 0.00284 0.00000 0.00506 0.00000 0.00270 102 4ZZ -0.01003 0.00000 -0.00339 0.00000 0.00327 103 4XY -0.00842 0.00000 -0.00450 0.00000 -0.00312 104 4XZ 0.00000 -0.00261 0.00000 -0.00216 0.00000 105 4YZ 0.00000 0.00045 0.00000 0.00360 0.00000 106 14 H 1S -0.04517 -0.01734 -0.01703 0.00817 0.01615 107 2S -0.05657 -0.00190 -0.00887 0.01474 0.01578 108 3PX 0.00165 0.00086 0.00101 0.00029 0.00150 109 3PY -0.00131 0.00045 -0.00037 -0.00067 0.00047 110 3PZ 0.00147 0.00044 0.00075 0.00050 -0.00043 111 15 H 1S -0.04523 0.01735 -0.01705 -0.00819 0.01616 112 2S -0.05663 0.00192 -0.00888 -0.01475 0.01579 113 3PX 0.00165 -0.00086 0.00101 -0.00029 0.00150 114 3PY -0.00131 -0.00045 -0.00037 0.00067 0.00047 115 3PZ -0.00147 0.00044 -0.00075 0.00050 0.00043 116 16 N 1S 0.00762 0.00000 0.00004 0.00000 -0.00262 117 2S -0.01855 0.00000 0.00089 0.00000 0.00709 118 2PX -0.11427 -0.00002 -0.22176 -0.00011 -0.05098 119 2PY 0.25668 -0.00008 -0.12338 -0.00009 0.00702 120 2PZ -0.00013 -0.17625 0.00011 -0.17405 0.00000 121 3S -0.03640 0.00000 -0.00783 -0.00001 0.01971 122 3PX -0.05614 -0.00001 -0.11591 -0.00006 -0.02608 123 3PY 0.12799 -0.00005 -0.07321 -0.00005 0.01513 124 3PZ -0.00007 -0.09489 0.00006 -0.09583 0.00000 125 4XX 0.01308 0.00000 -0.00970 -0.00001 -0.00275 126 4YY 0.00445 0.00000 0.00142 0.00000 0.00250 127 4ZZ -0.01628 0.00000 0.00874 0.00000 0.00093 128 4XY -0.01446 0.00000 -0.01371 -0.00001 -0.00199 129 4XZ 0.00001 -0.00020 0.00000 0.00146 0.00000 130 4YZ 0.00000 0.01108 -0.00001 0.01135 0.00000 131 17 C 1S 0.00550 0.00000 0.00399 0.00000 -0.06917 132 2S -0.01039 0.00000 -0.00039 0.00000 0.14601 133 2PX 0.03768 0.00000 -0.00933 -0.00001 -0.23627 134 2PY -0.08332 -0.00001 0.01057 0.00002 -0.07162 135 2PZ 0.00003 0.00842 0.00000 -0.00656 0.00003 136 3S -0.02655 0.00000 -0.04835 -0.00004 0.14756 137 3PX 0.02416 -0.00001 -0.02085 -0.00003 0.07096 138 3PY -0.02958 -0.00001 0.01194 0.00001 0.05406 139 3PZ 0.00001 0.00877 0.00000 -0.00662 0.00000 140 4XX 0.00416 0.00000 0.00416 0.00000 -0.01700 141 4YY -0.00195 0.00000 -0.00196 0.00000 -0.00889 142 4ZZ -0.00074 0.00000 0.00018 0.00000 -0.00432 143 4XY -0.00159 0.00000 0.00015 0.00000 -0.00900 144 4XZ 0.00000 -0.00071 0.00000 0.00003 0.00000 145 4YZ 0.00000 -0.00190 0.00000 0.00091 0.00000 146 18 N 1S -0.00580 0.00000 -0.00888 -0.00001 0.11721 147 2S 0.01116 0.00000 0.02023 0.00001 -0.25550 148 2PX 0.01749 0.00000 -0.01773 -0.00002 0.42577 149 2PY -0.05387 -0.00001 0.01645 0.00002 0.27593 150 2PZ 0.00002 0.01161 -0.00001 -0.00697 -0.00003 151 3S 0.03290 -0.00001 0.02987 0.00001 -0.41573 152 3PX 0.01233 0.00000 -0.00489 -0.00001 0.21352 153 3PY -0.02156 0.00000 0.00914 0.00001 0.14702 154 3PZ 0.00001 0.00639 -0.00001 -0.00217 -0.00002 155 4XX 0.00294 0.00000 -0.00183 0.00000 0.03254 156 4YY -0.00472 0.00000 0.00025 0.00000 0.00793 157 4ZZ -0.00049 0.00000 -0.00025 0.00000 -0.00495 158 4XY -0.00388 0.00000 0.00092 0.00000 0.02657 159 4XZ 0.00000 0.00096 0.00000 -0.00052 0.00000 160 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 26 27 28 29 30 O O V V V Eigenvalues -- -0.50892 -0.50047 -0.18183 -0.14117 -0.12382 1 1 C 1S -0.00416 -0.00067 -0.01330 -0.00416 -0.03665 2 2S 0.00799 0.00305 0.03550 0.03055 0.05899 3 2PX -0.03649 -0.03154 -0.01346 -0.01615 0.04667 4 2PY -0.04263 -0.02926 -0.03937 -0.02456 -0.08863 5 2PZ -0.00969 -0.00980 -0.07578 0.02126 -0.11709 6 3S 0.03345 -0.00400 0.13305 -0.10123 0.52799 7 3PX -0.02441 -0.01645 0.02823 0.05238 0.07787 8 3PY -0.03984 -0.03690 -0.11138 -0.12791 -0.22932 9 3PZ -0.00737 -0.00719 -0.17539 0.01674 -0.33966 10 4XX 0.00080 0.00102 -0.00856 -0.00368 -0.00699 11 4YY 0.00145 0.00007 0.00177 0.00035 -0.00997 12 4ZZ -0.00276 -0.00115 0.00206 0.00154 0.00202 13 4XY -0.00021 0.00067 -0.00100 0.00528 0.00339 14 4XZ -0.00170 -0.00022 -0.00251 0.00085 0.00479 15 4YZ 0.00065 -0.00117 0.00757 -0.00235 0.00574 16 2 H 1S 0.02469 0.02165 -0.00433 0.01835 -0.00619 17 2S -0.01897 -0.00884 -0.05481 0.02915 -0.23320 18 3PX 0.00239 0.00142 0.00444 0.00359 0.00259 19 3PY -0.00108 -0.00056 -0.00144 -0.00168 -0.00074 20 3PZ -0.00125 -0.00025 -0.00402 0.00021 -0.00497 21 3 H 1S -0.01276 -0.00336 -0.00506 0.01247 -0.00487 22 2S -0.01348 0.00535 -0.14713 0.11981 -0.33222 23 3PX -0.00045 -0.00069 -0.00022 0.00002 -0.00028 24 3PY -0.00050 0.00030 -0.00478 0.00164 -0.00841 25 3PZ -0.00045 0.00004 -0.00107 0.00122 -0.00239 26 4 H 1S 0.00702 -0.00265 0.00265 -0.02226 -0.03089 27 2S 0.00348 -0.00923 -0.09834 -0.12807 -0.49181 28 3PX -0.00078 -0.00025 -0.00298 -0.00133 -0.00448 29 3PY -0.00048 -0.00064 -0.00135 -0.00058 0.00058 30 3PZ -0.00008 -0.00013 -0.00434 0.00078 -0.00602 31 5 C 1S -0.00417 0.00068 -0.01330 0.00416 -0.03665 32 2S 0.00800 -0.00306 0.03551 -0.03056 0.05898 33 2PX -0.03656 0.03156 -0.01348 0.01611 0.04663 34 2PY -0.04264 0.02924 -0.03936 0.02457 -0.08861 35 2PZ 0.00967 -0.00981 0.07577 0.02119 0.11711 36 3S 0.03348 0.00399 0.13298 0.10125 0.52795 37 3PX -0.02445 0.01645 0.02821 -0.05249 0.07772 38 3PY -0.03985 0.03690 -0.11134 0.12797 -0.22924 39 3PZ 0.00736 -0.00719 0.17540 0.01655 0.33971 40 4XX 0.00080 -0.00102 -0.00856 0.00368 -0.00698 41 4YY 0.00145 -0.00007 0.00177 -0.00035 -0.00997 42 4ZZ -0.00276 0.00115 0.00207 -0.00154 0.00202 43 4XY -0.00021 -0.00067 -0.00100 -0.00528 0.00339 44 4XZ 0.00170 -0.00022 0.00250 0.00085 -0.00479 45 4YZ -0.00066 -0.00117 -0.00757 -0.00235 -0.00574 46 6 H 1S 0.00700 0.00266 0.00264 0.02227 -0.03088 47 2S 0.00346 0.00925 -0.09835 0.12820 -0.49172 48 3PX -0.00078 0.00025 -0.00298 0.00133 -0.00448 49 3PY -0.00048 0.00064 -0.00135 0.00058 0.00058 50 3PZ 0.00008 -0.00013 0.00434 0.00078 0.00602 51 7 H 1S -0.01277 0.00334 -0.00506 -0.01248 -0.00488 52 2S -0.01348 -0.00536 -0.14712 -0.11971 -0.33223 53 3PX -0.00045 0.00069 -0.00022 -0.00002 -0.00029 54 3PY -0.00050 -0.00030 -0.00478 -0.00164 -0.00840 55 3PZ 0.00045 0.00004 0.00108 0.00122 0.00240 56 8 H 1S 0.02473 -0.02166 -0.00433 -0.01836 -0.00620 57 2S -0.01897 0.00883 -0.05470 -0.02926 -0.23320 58 3PX 0.00239 -0.00142 0.00444 -0.00359 0.00259 59 3PY -0.00108 0.00056 -0.00144 0.00168 -0.00074 60 3PZ 0.00125 -0.00025 0.00402 0.00021 0.00497 61 9 C 1S -0.00274 0.00000 -0.00426 0.00001 -0.04683 62 2S 0.00500 0.00001 0.01142 0.00000 0.08266 63 2PX 0.02849 -0.00001 0.11291 0.00000 0.12903 64 2PY -0.01395 0.00001 0.08450 0.00003 0.03623 65 2PZ 0.00002 0.01174 0.00002 0.06688 0.00003 66 3S 0.00624 0.00000 0.07283 -0.00011 0.69644 67 3PX 0.01992 0.00000 0.25351 0.00003 0.39369 68 3PY -0.00385 0.00001 0.18470 0.00005 0.11289 69 3PZ 0.00001 0.01363 0.00004 0.17281 0.00008 70 4XX 0.00287 0.00000 0.00749 0.00000 -0.00452 71 4YY -0.00272 0.00000 -0.00771 0.00000 0.00132 72 4ZZ -0.00197 0.00000 -0.00539 0.00000 -0.00891 73 4XY -0.00302 0.00000 0.00224 0.00000 0.01194 74 4XZ 0.00000 -0.00038 0.00000 0.00240 0.00000 75 4YZ 0.00000 -0.00135 0.00000 -0.00084 0.00000 76 10 H 1S -0.00770 -0.00210 -0.00835 -0.00644 -0.00485 77 2S -0.01386 0.01002 -0.15930 0.15671 -0.33296 78 3PX 0.00088 -0.00056 0.00504 -0.00343 0.00598 79 3PY -0.00042 0.00029 0.00013 0.00080 0.00113 80 3PZ 0.00004 -0.00012 0.00249 -0.00045 0.00494 81 11 H 1S -0.00769 0.00211 -0.00836 0.00644 -0.00485 82 2S -0.01385 -0.01001 -0.15933 -0.15670 -0.33297 83 3PX 0.00088 0.00056 0.00504 0.00343 0.00599 84 3PY -0.00042 -0.00029 0.00013 -0.00080 0.00113 85 3PZ -0.00004 -0.00012 -0.00249 -0.00045 -0.00494 86 12 H 1S 0.02758 -0.00001 0.01617 0.00000 -0.04487 87 2S 0.02618 -0.00001 -0.03870 0.00003 -0.57569 88 3PX -0.00058 0.00000 0.00289 0.00000 0.00113 89 3PY 0.00080 0.00000 0.00543 0.00000 0.00650 90 3PZ 0.00000 0.00032 0.00000 0.00198 0.00000 91 13 C 1S 0.00553 0.00000 0.01214 0.00001 -0.08629 92 2S -0.00943 0.00000 -0.01296 -0.00003 0.17552 93 2PX -0.00942 0.00000 -0.14498 0.00002 0.03642 94 2PY -0.06203 -0.00004 0.17954 0.00003 -0.01489 95 2PZ 0.00001 -0.12702 -0.00004 0.09860 0.00002 96 3S -0.01177 0.00001 -0.08205 -0.00013 0.84001 97 3PX -0.04727 0.00000 -0.38248 0.00005 0.25202 98 3PY -0.02984 -0.00002 0.43597 0.00010 0.10131 99 3PZ 0.00000 -0.07392 -0.00011 0.43647 0.00000 100 4XX 0.01521 0.00000 0.02419 0.00000 -0.02181 101 4YY -0.00776 -0.00001 -0.01145 -0.00002 0.00487 102 4ZZ -0.00689 0.00001 -0.01467 0.00002 -0.00175 103 4XY -0.01447 0.00000 -0.02917 -0.00001 0.01106 104 4XZ 0.00000 -0.01359 0.00001 -0.03234 -0.00001 105 4YZ 0.00000 -0.01614 0.00000 -0.03559 -0.00001 106 14 H 1S -0.04578 -0.09271 -0.04316 -0.12904 0.01374 107 2S -0.04269 -0.08982 -0.24741 -0.58470 -0.43466 108 3PX -0.00103 -0.00172 -0.00746 -0.00791 -0.00185 109 3PY -0.00033 0.00167 0.00269 -0.00298 -0.00071 110 3PZ 0.00121 0.00054 -0.00361 -0.00034 -0.00452 111 15 H 1S -0.04577 0.09271 -0.04316 0.12903 0.01376 112 2S -0.04268 0.08981 -0.24741 0.58478 -0.43457 113 3PX -0.00103 0.00172 -0.00746 0.00791 -0.00185 114 3PY -0.00033 -0.00167 0.00269 0.00298 -0.00071 115 3PZ -0.00121 0.00054 0.00361 -0.00035 0.00452 116 16 N 1S -0.01506 0.00000 -0.08550 0.00000 -0.01827 117 2S 0.03473 0.00000 0.16011 0.00000 0.02814 118 2PX -0.09167 0.00000 -0.13377 0.00001 0.15614 119 2PY 0.09079 0.00000 0.11919 0.00003 -0.14021 120 2PZ -0.00002 0.02299 -0.00003 -0.02445 0.00002 121 3S 0.09660 0.00000 1.01993 -0.00005 0.31882 122 3PX -0.05711 0.00002 -0.18084 0.00009 0.23758 123 3PY 0.08019 0.00000 0.24233 0.00007 -0.31286 124 3PZ -0.00001 -0.01182 -0.00005 -0.20676 0.00005 125 4XX -0.00074 0.00000 -0.02178 0.00000 0.00773 126 4YY 0.00054 0.00000 -0.00836 0.00000 -0.00401 127 4ZZ -0.00222 0.00000 -0.00618 0.00000 -0.01044 128 4XY -0.00076 0.00000 0.00304 0.00000 -0.01004 129 4XZ 0.00000 0.00365 0.00000 -0.00407 0.00000 130 4YZ 0.00000 -0.00398 0.00000 0.00277 0.00000 131 17 C 1S 0.00257 0.00000 -0.00148 -0.00001 0.01719 132 2S 0.00108 0.00000 0.01473 0.00002 -0.00062 133 2PX -0.15543 0.00002 -0.12329 0.00001 0.04784 134 2PY 0.37884 0.00008 0.24452 0.00011 -0.19095 135 2PZ -0.00008 0.39292 -0.00006 0.40382 0.00008 136 3S -0.02698 0.00000 -0.11153 0.00012 -0.41432 137 3PX -0.12347 0.00001 -0.11166 0.00002 0.37350 138 3PY 0.19682 0.00005 0.23453 0.00015 -0.08280 139 3PZ -0.00004 0.23336 -0.00005 0.44518 0.00008 140 4XX 0.01683 0.00000 -0.02763 0.00000 0.02360 141 4YY -0.01562 0.00000 0.02984 0.00001 -0.01392 142 4ZZ 0.00058 0.00000 -0.00323 0.00000 -0.00503 143 4XY -0.01086 0.00000 0.02460 0.00001 0.00113 144 4XZ 0.00000 -0.02166 -0.00001 0.04026 0.00000 145 4YZ 0.00000 -0.01362 -0.00001 0.01439 0.00000 146 18 N 1S -0.01231 0.00000 -0.00227 0.00000 -0.02002 147 2S 0.02958 0.00001 0.00240 -0.00001 0.03514 148 2PX -0.25171 -0.00003 0.18413 0.00000 -0.02189 149 2PY 0.36521 0.00008 -0.33162 -0.00012 0.16704 150 2PZ -0.00007 0.45599 0.00008 -0.42973 -0.00008 151 3S 0.03686 0.00003 0.05104 0.00000 0.40822 152 3PX -0.13495 -0.00001 0.19447 0.00001 0.05744 153 3PY 0.19509 0.00004 -0.31618 -0.00013 0.27394 154 3PZ -0.00004 0.24521 0.00008 -0.47537 -0.00010 155 4XX -0.02717 0.00000 0.00077 0.00000 0.00264 156 4YY 0.02351 0.00000 -0.00079 0.00000 -0.00673 157 4ZZ 0.00157 0.00000 -0.00152 0.00000 -0.00503 158 4XY 0.01757 0.00000 0.00009 0.00000 0.00358 159 4XZ 0.00000 0.03035 0.00000 0.00330 0.00000 160 4YZ 0.00000 0.01483 0.00000 0.00187 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- -0.08297 -0.07808 -0.07102 -0.06117 -0.04153 1 1 C 1S 0.07114 -0.04913 0.00612 0.03982 0.05677 2 2S -0.10990 0.08232 -0.01067 -0.05110 -0.07940 3 2PX 0.02165 0.00997 -0.13683 -0.04888 -0.09479 4 2PY -0.21579 0.06009 -0.07330 0.10057 -0.01442 5 2PZ -0.10209 0.25848 -0.05797 -0.15013 0.00841 6 3S -0.88019 0.52641 -0.04574 -0.64881 -0.90951 7 3PX 0.04477 -0.03051 -0.38023 -0.25331 -0.11178 8 3PY -0.52044 0.15362 -0.15871 0.28059 -0.15496 9 3PZ -0.23475 0.60255 -0.16737 -0.49107 0.03441 10 4XX -0.00513 0.00063 -0.00441 0.00508 -0.00360 11 4YY 0.00068 -0.00943 -0.00331 0.00013 -0.00619 12 4ZZ 0.01888 -0.00204 0.00729 -0.00282 0.02370 13 4XY 0.00319 -0.00405 -0.01505 -0.00604 0.00550 14 4XZ 0.00264 -0.00164 -0.01053 0.00323 0.00261 15 4YZ 0.00868 -0.01217 0.00225 0.01483 -0.00801 16 2 H 1S -0.00433 -0.01721 -0.07540 0.00563 0.00100 17 2S 0.12536 -0.21843 -0.62782 0.20291 0.10169 18 3PX 0.00159 -0.00066 0.00161 -0.00507 0.00139 19 3PY -0.00588 0.00405 0.00266 0.00358 -0.00197 20 3PZ -0.00510 0.00701 -0.00140 -0.00513 -0.00048 21 3 H 1S 0.02838 0.03582 0.01277 -0.03939 0.08476 22 2S 0.59599 0.35528 0.06091 -0.42700 0.61873 23 3PX 0.00043 0.00041 -0.00363 -0.00381 0.00011 24 3PY -0.00243 0.00595 -0.00320 -0.00579 -0.00335 25 3PZ -0.00676 0.00369 -0.00326 -0.00159 -0.00680 26 4 H 1S -0.02302 0.00656 0.04356 0.05029 -0.05280 27 2S -0.11933 -0.13048 0.33841 0.78562 0.32964 28 3PX -0.00316 -0.00047 -0.00139 0.00403 0.00394 29 3PY -0.00439 0.00337 -0.00382 0.00021 -0.00155 30 3PZ -0.00570 0.00681 -0.00295 -0.00250 0.00569 31 5 C 1S 0.07113 0.04913 0.00615 0.03983 0.05667 32 2S -0.10988 -0.08232 -0.01072 -0.05114 -0.07926 33 2PX 0.02161 -0.01001 -0.13685 -0.04891 -0.09473 34 2PY -0.21578 -0.06009 -0.07333 0.10059 -0.01429 35 2PZ 0.10211 0.25841 0.05805 0.15019 -0.00848 36 3S -0.88008 -0.52644 -0.04614 -0.64886 -0.90795 37 3PX 0.04463 0.03048 -0.38026 -0.25345 -0.11147 38 3PY -0.52040 -0.15367 -0.15876 0.28069 -0.15454 39 3PZ 0.23476 0.60234 0.16755 0.49116 -0.03462 40 4XX -0.00513 -0.00063 -0.00441 0.00509 -0.00359 41 4YY 0.00067 0.00943 -0.00330 0.00012 -0.00621 42 4ZZ 0.01888 0.00205 0.00730 -0.00282 0.02369 43 4XY 0.00319 0.00406 -0.01504 -0.00603 0.00551 44 4XZ -0.00265 -0.00165 0.01053 -0.00322 -0.00263 45 4YZ -0.00868 -0.01216 -0.00226 -0.01484 0.00803 46 6 H 1S -0.02302 -0.00659 0.04356 0.05030 -0.05287 47 2S -0.11934 0.13018 0.33848 0.78570 0.32895 48 3PX -0.00317 0.00047 -0.00139 0.00403 0.00395 49 3PY -0.00439 -0.00337 -0.00382 0.00021 -0.00154 50 3PZ 0.00570 0.00680 0.00296 0.00250 -0.00570 51 7 H 1S 0.02838 -0.03580 0.01276 -0.03941 0.08476 52 2S 0.59603 -0.35496 0.06085 -0.42721 0.61796 53 3PX 0.00043 -0.00041 -0.00363 -0.00381 0.00011 54 3PY -0.00243 -0.00595 -0.00320 -0.00579 -0.00335 55 3PZ 0.00676 0.00370 0.00326 0.00159 0.00679 56 8 H 1S -0.00434 0.01723 -0.07539 0.00564 0.00103 57 2S 0.12527 0.21859 -0.62767 0.20290 0.10168 58 3PX 0.00159 0.00066 0.00161 -0.00508 0.00139 59 3PY -0.00588 -0.00405 0.00266 0.00358 -0.00196 60 3PZ 0.00510 0.00701 0.00140 0.00513 0.00047 61 9 C 1S 0.03962 0.00001 -0.11128 0.03400 0.01503 62 2S -0.04714 -0.00003 0.19261 -0.04980 -0.01783 63 2PX 0.10907 0.00003 -0.24744 0.03744 -0.16872 64 2PY -0.10965 0.00001 -0.09827 0.21588 0.05620 65 2PZ -0.00001 0.19597 -0.00002 0.00002 0.00011 66 3S -0.61805 -0.00020 1.41796 -0.42657 -0.28175 67 3PX 0.31607 0.00006 -0.57848 0.09637 -0.41800 68 3PY -0.25392 0.00000 -0.20978 0.64261 0.08709 69 3PZ -0.00001 0.48929 -0.00006 0.00003 0.00038 70 4XX -0.00061 0.00000 -0.01368 0.01274 -0.00377 71 4YY 0.00552 0.00000 -0.00555 0.00453 0.01088 72 4ZZ 0.00220 0.00000 -0.00303 -0.01252 0.00116 73 4XY 0.01424 0.00001 -0.01345 0.01050 -0.00745 74 4XZ 0.00000 -0.01147 0.00000 0.00000 0.00001 75 4YZ 0.00001 -0.01328 0.00000 0.00000 -0.00001 76 10 H 1S 0.02870 0.05851 -0.00939 -0.01818 0.01713 77 2S 0.48323 0.62011 -0.43677 -0.24927 0.05707 78 3PX 0.00287 -0.00034 -0.00858 0.00568 -0.00317 79 3PY -0.00004 0.00355 -0.00380 0.00642 0.00086 80 3PZ -0.00291 -0.00170 0.00230 0.00581 0.00062 81 11 H 1S 0.02872 -0.05850 -0.00941 -0.01820 0.01709 82 2S 0.48343 -0.61986 -0.43689 -0.24948 0.05615 83 3PX 0.00287 0.00034 -0.00859 0.00568 -0.00316 84 3PY -0.00004 -0.00355 -0.00380 0.00641 0.00085 85 3PZ 0.00291 -0.00169 -0.00231 -0.00581 -0.00063 86 12 H 1S -0.03610 -0.00001 0.01514 0.01315 0.01324 87 2S -0.31866 -0.00012 -0.20665 0.65666 0.59659 88 3PX 0.00067 0.00000 -0.00774 0.00323 -0.00161 89 3PY 0.00331 0.00000 -0.00394 -0.00074 -0.00959 90 3PZ 0.00000 0.00378 0.00000 0.00000 0.00001 91 13 C 1S 0.02661 -0.00002 0.03490 0.03676 -0.10734 92 2S -0.02454 0.00004 -0.04743 -0.10690 0.21255 93 2PX -0.03126 0.00001 -0.17911 -0.06982 0.02810 94 2PY -0.13177 -0.00001 -0.00613 0.14194 0.09294 95 2PZ 0.00001 0.20331 0.00001 0.00001 0.00001 96 3S -0.53187 0.00011 -0.59362 -0.07314 1.35343 97 3PX -0.13470 0.00004 -0.27894 -0.20350 0.45784 98 3PY -0.32925 -0.00001 0.03216 0.17716 0.42529 99 3PZ 0.00004 0.44941 0.00002 0.00003 -0.00003 100 4XX -0.00673 0.00000 -0.01653 -0.00582 0.00239 101 4YY 0.00777 -0.00001 0.02287 0.01484 -0.00907 102 4ZZ 0.00385 0.00000 0.00652 -0.00192 -0.01362 103 4XY -0.00533 0.00000 -0.00602 0.00307 0.00407 104 4XZ 0.00000 0.01856 0.00000 0.00000 -0.00001 105 4YZ 0.00000 -0.00347 0.00000 0.00000 0.00001 106 14 H 1S 0.03561 -0.01373 0.03856 0.02166 -0.05928 107 2S 0.50652 -0.51746 0.30022 0.04909 -1.01697 108 3PX -0.00101 0.00181 -0.00619 -0.00283 0.00224 109 3PY -0.00067 -0.00188 0.00352 0.00659 -0.00329 110 3PZ 0.00319 -0.00217 0.00176 -0.00222 -0.00645 111 15 H 1S 0.03562 0.01373 0.03856 0.02165 -0.05937 112 2S 0.50644 0.51748 0.30029 0.04924 -1.01694 113 3PX -0.00101 -0.00181 -0.00619 -0.00283 0.00225 114 3PY -0.00067 0.00188 0.00352 0.00659 -0.00329 115 3PZ -0.00318 -0.00218 -0.00176 0.00222 0.00645 116 16 N 1S -0.10148 0.00000 0.00781 -0.09088 0.00529 117 2S 0.17179 -0.00001 -0.01569 0.14869 -0.01240 118 2PX 0.04377 0.00001 -0.27900 0.08835 0.01597 119 2PY -0.15586 0.00004 -0.14135 -0.01919 -0.20765 120 2PZ 0.00000 0.27891 0.00004 0.00005 -0.00016 121 3S 1.37294 -0.00007 -0.08078 1.27271 -0.04527 122 3PX 0.09384 0.00003 -0.60719 0.21420 0.04900 123 3PY -0.27737 0.00013 -0.34336 -0.22764 -0.52124 124 3PZ 0.00000 0.59054 0.00011 0.00012 -0.00046 125 4XX -0.00063 0.00000 0.02429 -0.01912 0.00374 126 4YY -0.02001 0.00001 -0.00619 -0.02895 0.01973 127 4ZZ -0.03681 0.00000 -0.01296 -0.00657 -0.02140 128 4XY -0.00840 -0.00001 0.03127 0.00643 -0.00382 129 4XZ 0.00001 0.00544 0.00001 0.00000 0.00002 130 4YZ 0.00000 0.03474 0.00001 0.00001 -0.00002 131 17 C 1S 0.00887 0.00001 0.02465 -0.00829 0.01494 132 2S -0.01837 0.00000 -0.04680 -0.01245 0.02441 133 2PX -0.01075 -0.00003 -0.03621 0.10052 -0.04728 134 2PY -0.02890 0.00000 -0.09650 -0.16224 0.06638 135 2PZ 0.00004 -0.12493 0.00003 0.00002 -0.00004 136 3S -0.12471 -0.00017 -0.33261 0.28989 -0.47638 137 3PX -0.07030 0.00000 0.17531 -0.12043 0.43499 138 3PY 0.00832 0.00002 -0.02717 -0.37039 0.26666 139 3PZ 0.00006 -0.26825 0.00002 0.00002 -0.00008 140 4XX 0.00299 0.00000 0.00347 0.00056 0.01271 141 4YY -0.00351 0.00000 -0.00288 -0.00556 0.00608 142 4ZZ 0.00032 0.00000 -0.00468 0.00235 -0.00683 143 4XY -0.00015 0.00000 0.00346 -0.01303 0.01236 144 4XZ 0.00000 -0.00418 0.00000 0.00000 0.00000 145 4YZ 0.00000 -0.00470 0.00000 0.00000 0.00000 146 18 N 1S -0.00121 0.00000 -0.01595 0.01375 -0.02258 147 2S 0.00449 0.00000 0.04897 -0.01924 0.01713 148 2PX 0.01043 0.00002 0.04174 -0.10833 0.06367 149 2PY 0.00988 0.00002 0.01264 0.14172 -0.00382 150 2PZ -0.00003 0.11865 -0.00001 -0.00001 0.00002 151 3S -0.00815 0.00009 0.22232 -0.34738 0.63912 152 3PX 0.00834 0.00006 0.06348 -0.22376 0.25551 153 3PY -0.00271 0.00002 0.09815 0.12343 0.08080 154 3PZ -0.00004 0.17851 -0.00002 0.00000 0.00001 155 4XX 0.00107 0.00000 0.00643 0.00341 -0.00599 156 4YY -0.00112 0.00000 -0.00136 0.00022 -0.00605 157 4ZZ 0.00032 0.00000 0.00054 0.00497 -0.01203 158 4XY -0.00076 0.00000 0.00426 -0.00589 0.00594 159 4XZ 0.00000 -0.00033 0.00000 0.00000 0.00000 160 4YZ 0.00000 -0.00168 0.00000 0.00000 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- -0.03685 -0.03557 -0.02107 -0.02012 -0.01683 1 1 C 1S 0.04973 0.10370 -0.02932 -0.02429 -0.00572 2 2S -0.08430 -0.14983 0.05884 0.04263 0.01268 3 2PX 0.18356 -0.03127 -0.13730 0.04150 0.11862 4 2PY 0.08779 -0.08056 -0.05073 -0.02334 -0.11863 5 2PZ -0.01287 0.03404 -0.08043 -0.13360 0.00152 6 3S -0.76177 -1.69501 0.42125 0.37467 0.06964 7 3PX 0.52454 -0.16042 -0.48505 0.38346 0.26408 8 3PY 0.17106 -0.25258 -0.21625 0.07531 -0.37515 9 3PZ -0.01291 -0.03282 -0.18755 -0.50929 -0.01405 10 4XX 0.00927 0.00117 -0.01476 0.00755 -0.01233 11 4YY 0.00040 0.01479 0.00295 -0.00843 -0.00983 12 4ZZ 0.00211 0.00431 0.00171 -0.01062 0.01630 13 4XY 0.00380 -0.00502 -0.02428 0.00819 0.00204 14 4XZ -0.01045 -0.00056 -0.00567 -0.00703 -0.00569 15 4YZ 0.00175 0.00835 0.00211 0.01487 -0.00586 16 2 H 1S 0.02740 0.00711 -0.10902 0.04982 -0.03949 17 2S 0.98503 0.37530 -0.91080 0.22741 -0.00132 18 3PX -0.00834 -0.00181 0.00526 0.00119 0.00005 19 3PY -0.00123 -0.00379 0.00319 0.00186 -0.00087 20 3PZ 0.00850 -0.00275 0.00063 -0.00238 0.00487 21 3 H 1S 0.01328 -0.00284 0.00360 -0.08023 0.05960 22 2S 0.11436 0.85899 -0.19932 -0.74747 0.30987 23 3PX 0.00732 -0.00047 -0.00546 0.00752 0.00242 24 3PY -0.00131 0.00523 -0.00320 -0.00476 -0.00459 25 3PZ -0.00080 -0.00367 0.00048 0.00114 -0.00538 26 4 H 1S 0.00955 0.05264 0.05509 -0.02131 -0.04275 27 2S -0.00567 0.68075 0.20259 -0.38962 -0.65030 28 3PX 0.00294 -0.00007 -0.00422 0.00241 -0.00371 29 3PY 0.00123 -0.00614 -0.00636 0.00530 0.00294 30 3PZ -0.00512 -0.00379 -0.00338 -0.00979 -0.00297 31 5 C 1S 0.04946 -0.10390 0.02891 -0.02472 -0.00569 32 2S -0.08392 0.15015 -0.05812 0.04350 0.01266 33 2PX 0.18362 0.03095 0.13825 0.03925 0.11820 34 2PY 0.08798 0.08024 0.05006 -0.02412 -0.11864 35 2PZ 0.01298 0.03404 -0.07827 0.13494 -0.00138 36 3S -0.75731 1.69806 -0.41487 0.38082 0.06913 37 3PX 0.52486 0.15938 0.49162 0.37542 0.26257 38 3PY 0.17160 0.25199 0.21655 0.07192 -0.37530 39 3PZ 0.01289 -0.03266 -0.17934 0.51251 0.01450 40 4XX 0.00926 -0.00120 0.01486 0.00731 -0.01235 41 4YY 0.00036 -0.01479 -0.00310 -0.00839 -0.00981 42 4ZZ 0.00210 -0.00434 -0.00185 -0.01058 0.01631 43 4XY 0.00382 0.00500 0.02440 0.00780 0.00197 44 4XZ 0.01045 -0.00057 -0.00555 0.00712 0.00570 45 4YZ -0.00173 0.00835 0.00189 -0.01490 0.00586 46 6 H 1S 0.00941 -0.05264 -0.05548 -0.02041 -0.04252 47 2S -0.00740 -0.68155 -0.21016 -0.38599 -0.64852 48 3PX 0.00294 0.00006 0.00425 0.00234 -0.00371 49 3PY 0.00124 0.00614 0.00644 0.00520 0.00292 50 3PZ 0.00511 -0.00379 -0.00321 0.00985 0.00297 51 7 H 1S 0.01329 0.00274 -0.00476 -0.08018 0.05960 52 2S 0.11225 -0.85986 0.18804 -0.75055 0.30994 53 3PX 0.00732 0.00046 0.00559 0.00743 0.00240 54 3PY -0.00133 -0.00523 0.00312 -0.00481 -0.00459 55 3PZ 0.00079 -0.00367 0.00047 -0.00114 0.00538 56 8 H 1S 0.02737 -0.00721 0.10969 0.04808 -0.03973 57 2S 0.98385 -0.37806 0.91412 0.21298 -0.00302 58 3PX -0.00833 0.00183 -0.00524 0.00127 0.00006 59 3PY -0.00122 0.00379 -0.00316 0.00191 -0.00086 60 3PZ -0.00851 -0.00273 0.00066 0.00237 -0.00487 61 9 C 1S -0.08738 0.00010 0.00042 0.05602 -0.01523 62 2S 0.09806 -0.00012 -0.00079 -0.10147 -0.00153 63 2PX 0.02081 -0.00002 -0.00192 -0.23625 -0.08102 64 2PY -0.05570 0.00006 -0.00139 -0.19492 0.14539 65 2PZ 0.00027 0.17638 0.17848 -0.00139 -0.00027 66 3S 1.53846 -0.00167 -0.00583 -0.81200 0.41521 67 3PX -0.07559 0.00000 -0.00591 -0.68391 -0.48470 68 3PY -0.37923 0.00056 -0.00400 -0.59609 0.59148 69 3PZ 0.00073 0.46925 0.77999 -0.00615 -0.00108 70 4XX -0.01932 0.00003 -0.00001 -0.00478 0.02302 71 4YY -0.00853 0.00001 0.00009 0.01287 -0.00204 72 4ZZ 0.00764 -0.00001 0.00014 0.02065 -0.02190 73 4XY 0.00446 -0.00001 -0.00009 -0.00956 -0.02474 74 4XZ 0.00001 0.01210 -0.00660 0.00005 0.00002 75 4YZ 0.00000 -0.00163 -0.03369 0.00026 0.00003 76 10 H 1S 0.01064 -0.00829 0.11761 0.05206 -0.07807 77 2S -0.34558 0.46142 0.87711 0.81301 -0.60137 78 3PX 0.00147 -0.00652 0.00205 -0.00785 -0.00700 79 3PY -0.00626 0.00154 0.00693 0.00080 0.00389 80 3PZ -0.00075 -0.00312 0.00096 -0.00783 0.00473 81 11 H 1S 0.01066 0.00820 -0.11696 0.05390 -0.07781 82 2S -0.34695 -0.46080 -0.86554 0.82656 -0.59929 83 3PX 0.00149 0.00651 -0.00219 -0.00782 -0.00699 84 3PY -0.00627 -0.00152 -0.00691 0.00091 0.00391 85 3PZ 0.00075 -0.00312 0.00108 0.00781 -0.00473 86 12 H 1S -0.07281 0.00014 0.00036 0.02734 0.14188 87 2S -0.90009 0.00107 0.00458 0.49247 0.87511 88 3PX -0.00582 0.00001 -0.00001 -0.00215 0.00689 89 3PY 0.00117 0.00000 -0.00007 -0.00992 0.00242 90 3PZ 0.00001 0.00493 0.01009 -0.00008 -0.00001 91 13 C 1S -0.00296 0.00009 0.00021 0.01180 0.07434 92 2S -0.02572 -0.00012 0.00009 0.03897 -0.13558 93 2PX 0.01257 0.00000 -0.00040 -0.08460 0.18986 94 2PY 0.14122 -0.00018 0.00046 0.05344 0.08616 95 2PZ 0.00016 0.12568 -0.18486 0.00139 0.00020 96 3S 0.39553 -0.00185 -0.00581 -0.55919 -0.96351 97 3PX -0.45651 0.00065 0.00236 0.21444 0.57659 98 3PY 0.29677 -0.00031 0.00487 0.59424 0.37887 99 3PZ 0.00034 0.24515 -0.53360 0.00396 0.00062 100 4XX -0.00976 0.00002 0.00001 -0.00306 0.02767 101 4YY 0.00842 0.00001 0.00015 0.01775 0.00360 102 4ZZ -0.01005 0.00000 -0.00010 -0.00969 -0.01831 103 4XY -0.00584 0.00001 0.00003 0.00066 0.01889 104 4XZ -0.00001 -0.00964 -0.00942 0.00007 0.00002 105 4YZ 0.00002 0.01867 0.01992 -0.00017 -0.00004 106 14 H 1S 0.00203 0.06293 0.06254 -0.01678 -0.02894 107 2S -0.20473 -0.17524 0.61879 -0.20943 0.11512 108 3PX -0.00233 -0.00631 -0.00485 0.00057 0.00788 109 3PY 0.00341 0.00319 0.00439 0.00716 0.00652 110 3PZ -0.00483 -0.00331 0.00204 -0.00389 -0.00268 111 15 H 1S 0.00187 -0.06290 -0.06284 -0.01577 -0.02875 112 2S -0.20412 0.17695 -0.62128 -0.19981 0.11680 113 3PX -0.00231 0.00632 0.00488 0.00050 0.00786 114 3PY 0.00341 -0.00319 -0.00426 0.00723 0.00653 115 3PZ 0.00482 -0.00333 0.00210 0.00386 0.00268 116 16 N 1S 0.00134 -0.00001 -0.00008 -0.00713 -0.01610 117 2S -0.00504 0.00002 0.00005 0.00247 0.02609 118 2PX -0.21933 0.00026 -0.00167 -0.20520 -0.07473 119 2PY -0.04187 0.00010 -0.00088 -0.10723 -0.06069 120 2PZ -0.00040 -0.27555 -0.06988 0.00059 0.00009 121 3S -0.03731 0.00017 0.00146 0.15215 0.21290 122 3PX -0.71821 0.00079 -0.00596 -0.72619 -0.29522 123 3PY -0.09372 0.00018 -0.00305 -0.35710 -0.26316 124 3PZ -0.00115 -0.77415 -0.24882 0.00205 0.00031 125 4XX 0.01107 -0.00002 0.00004 0.01021 -0.02372 126 4YY -0.01134 0.00001 -0.00011 -0.01775 0.03219 127 4ZZ -0.00248 0.00001 0.00000 0.00074 -0.01933 128 4XY 0.00146 0.00001 0.00004 0.00343 0.00948 129 4XZ 0.00001 0.00760 0.04095 -0.00032 -0.00006 130 4YZ -0.00002 -0.01717 -0.00445 0.00004 0.00000 131 17 C 1S 0.01148 -0.00006 -0.00016 -0.00617 -0.08343 132 2S -0.06689 0.00012 0.00019 0.00822 0.10521 133 2PX -0.03065 0.00014 0.00047 0.02939 0.18270 134 2PY -0.00004 -0.00004 -0.00009 -0.01686 0.03234 135 2PZ -0.00001 -0.04512 0.03263 -0.00018 -0.00012 136 3S 0.24653 0.00047 0.00312 0.13709 1.51328 137 3PX -0.59871 0.00089 0.00511 0.63371 0.21844 138 3PY -0.40762 0.00045 0.00115 0.14298 0.01537 139 3PZ -0.00009 -0.13262 0.20447 -0.00156 -0.00034 140 4XX -0.00225 -0.00001 0.00006 0.01083 -0.01419 141 4YY 0.00582 -0.00001 0.00002 0.00253 0.00029 142 4ZZ -0.00341 0.00001 -0.00006 -0.00884 0.00429 143 4XY -0.01455 0.00001 -0.00001 0.00206 -0.01761 144 4XZ 0.00000 -0.00287 0.00045 0.00000 0.00000 145 4YZ 0.00001 0.00350 0.00033 0.00000 0.00000 146 18 N 1S 0.02301 -0.00001 -0.00002 -0.00904 0.03543 147 2S -0.03687 0.00002 -0.00022 -0.01135 -0.08832 148 2PX -0.05622 0.00000 -0.00030 -0.01154 -0.13944 149 2PY 0.07597 -0.00011 0.00018 0.03021 -0.04125 150 2PZ 0.00006 0.07171 -0.09889 0.00072 0.00016 151 3S -0.68543 0.00063 0.00307 0.47986 -0.41213 152 3PX -0.23681 0.00014 0.00030 0.09203 -0.27498 153 3PY -0.07225 0.00009 0.00094 0.13933 -0.08226 154 3PZ 0.00009 0.08103 -0.10983 0.00078 0.00021 155 4XX -0.00361 0.00001 -0.00006 -0.00705 -0.00523 156 4YY 0.00817 -0.00001 -0.00004 -0.00559 0.00219 157 4ZZ 0.00406 0.00000 -0.00005 -0.00747 0.00700 158 4XY -0.00737 0.00001 -0.00001 0.00054 -0.00875 159 4XZ 0.00000 -0.00137 0.00147 -0.00001 0.00000 160 4YZ 0.00000 0.00165 -0.00405 0.00003 0.00000 41 42 43 44 45 V V V V V Eigenvalues -- 0.00428 0.01275 0.02375 0.03356 0.03899 1 1 C 1S 0.02185 -0.01110 0.00468 -0.00860 -0.00024 2 2S -0.04731 -0.00153 -0.00081 0.01520 -0.00232 3 2PX -0.14076 0.00395 0.05674 -0.21115 -0.12828 4 2PY 0.19174 -0.04453 -0.19206 -0.13816 0.00256 5 2PZ 0.13969 0.10516 0.20502 0.03112 -0.01239 6 3S -0.34097 0.26802 -0.11939 0.15775 0.00973 7 3PX -0.37637 0.07893 0.24656 -0.67769 -0.45979 8 3PY 0.71077 -0.22466 -0.55749 -0.42358 0.00313 9 3PZ 0.36629 0.50286 0.58055 0.09985 -0.05659 10 4XX 0.01837 -0.00689 -0.00366 -0.01125 -0.00206 11 4YY 0.00103 0.00650 0.00082 0.00238 -0.00049 12 4ZZ -0.00588 -0.00138 0.00659 0.00536 0.00067 13 4XY -0.01487 0.00106 0.00713 -0.00980 -0.00789 14 4XZ -0.00318 -0.01207 -0.00136 0.00110 -0.00160 15 4YZ -0.01058 -0.01027 -0.00964 0.00094 0.00065 16 2 H 1S 0.00571 -0.01947 0.00889 -0.08853 -0.04869 17 2S 0.08854 -0.22595 -0.05708 -1.15312 -0.55202 18 3PX -0.00490 0.00121 0.00388 0.00571 -0.00215 19 3PY 0.00787 -0.00120 -0.00424 0.00145 0.00684 20 3PZ 0.00542 0.00989 0.00497 0.00172 0.00017 21 3 H 1S 0.00336 0.05305 0.07751 0.02575 0.00195 22 2S 0.05112 0.54356 1.12570 0.45331 -0.01175 23 3PX -0.00408 0.00502 0.00398 -0.00838 -0.00050 24 3PY 0.00745 0.00314 0.00330 -0.00107 -0.00079 25 3PZ 0.00144 0.00015 -0.00507 -0.00350 -0.00064 26 4 H 1S 0.09609 -0.00068 -0.05373 0.02277 0.04156 27 2S 1.13305 -0.28974 -0.72605 0.26706 0.47720 28 3PX 0.00924 -0.00302 -0.00402 -0.00365 -0.00217 29 3PY 0.00017 -0.00350 0.00013 -0.00550 -0.00545 30 3PZ 0.00289 0.00058 0.00596 -0.00026 -0.00023 31 5 C 1S -0.02182 -0.01114 -0.00467 0.00860 -0.00024 32 2S 0.04731 -0.00144 0.00079 -0.01519 -0.00231 33 2PX 0.14086 0.00435 -0.05680 0.21118 -0.12816 34 2PY -0.19170 -0.04511 0.19211 0.13816 0.00247 35 2PZ 0.13999 -0.10496 0.20488 0.03117 0.01240 36 3S 0.34031 0.26872 0.11939 -0.15777 0.00971 37 3PX 0.37644 0.07999 -0.24674 0.67794 -0.45964 38 3PY -0.71048 -0.22672 0.55749 0.42358 0.00278 39 3PZ 0.36760 -0.50234 0.57993 0.10003 0.05666 40 4XX -0.01836 -0.00694 0.00366 0.01125 -0.00207 41 4YY -0.00106 0.00650 -0.00082 -0.00239 -0.00049 42 4ZZ 0.00590 -0.00136 -0.00659 -0.00537 0.00067 43 4XY 0.01487 0.00109 -0.00713 0.00981 -0.00789 44 4XZ -0.00321 0.01206 -0.00135 0.00111 0.00160 45 4YZ -0.01059 0.01024 -0.00963 0.00094 -0.00066 46 6 H 1S -0.09614 -0.00092 0.05373 -0.02279 0.04154 47 2S -1.13305 -0.29273 0.72606 -0.26724 0.47669 48 3PX -0.00924 -0.00305 0.00402 0.00365 -0.00217 49 3PY -0.00015 -0.00350 -0.00013 0.00550 -0.00545 50 3PZ 0.00289 -0.00058 0.00596 -0.00026 0.00023 51 7 H 1S -0.00343 0.05309 -0.07744 -0.02576 0.00195 52 2S -0.05205 0.54417 -1.12517 -0.45340 -0.01167 53 3PX 0.00407 0.00503 -0.00397 0.00838 -0.00049 54 3PY -0.00746 0.00313 -0.00330 0.00107 -0.00079 55 3PZ 0.00145 -0.00015 -0.00507 -0.00350 0.00065 56 8 H 1S -0.00567 -0.01949 -0.00891 0.08856 -0.04871 57 2S -0.08771 -0.22629 0.05696 1.15341 -0.55203 58 3PX 0.00490 0.00123 -0.00388 -0.00571 -0.00215 59 3PY -0.00787 -0.00123 0.00424 -0.00145 0.00684 60 3PZ 0.00544 -0.00988 0.00496 0.00172 -0.00017 61 9 C 1S -0.00004 0.03451 0.00000 0.00000 -0.00245 62 2S 0.00002 -0.02347 0.00001 -0.00001 -0.01289 63 2PX -0.00005 -0.01024 0.00006 0.00001 0.17399 64 2PY 0.00012 -0.00864 -0.00002 -0.00002 -0.25385 65 2PZ -0.06425 -0.00004 -0.05524 -0.28895 0.00001 66 3S 0.00075 -0.59030 -0.00003 -0.00005 0.13726 67 3PX -0.00049 0.31505 0.00026 0.00001 0.36425 68 3PY 0.00051 -0.14601 -0.00007 -0.00015 -0.65711 69 3PZ -0.44160 -0.00029 -0.25249 -0.72014 -0.00013 70 4XX -0.00001 0.02440 0.00001 0.00000 0.00105 71 4YY 0.00002 -0.01420 0.00000 0.00000 -0.00539 72 4ZZ -0.00002 0.00435 0.00000 0.00000 0.00262 73 4XY -0.00002 0.00453 0.00000 0.00000 0.00360 74 4XZ -0.01501 -0.00001 -0.00287 0.00367 0.00000 75 4YZ 0.00378 0.00000 0.00554 0.00745 0.00001 76 10 H 1S -0.02281 -0.00743 -0.02654 -0.04475 0.01517 77 2S -0.36761 0.28066 -0.24960 -0.87339 0.47014 78 3PX 0.00491 0.00162 0.00223 -0.00234 0.00409 79 3PY -0.00181 -0.00358 -0.00511 -0.00543 -0.00196 80 3PZ -0.00111 -0.00313 -0.00222 0.00264 -0.00501 81 11 H 1S 0.02276 -0.00741 0.02652 0.04478 0.01523 82 2S 0.36631 0.28122 0.24964 0.87354 0.47069 83 3PX -0.00492 0.00161 -0.00223 0.00234 0.00409 84 3PY 0.00182 -0.00358 0.00511 0.00543 -0.00196 85 3PZ -0.00112 0.00313 -0.00222 0.00264 0.00501 86 12 H 1S 0.00004 0.01021 0.00000 -0.00001 -0.04307 87 2S 0.00054 0.02240 -0.00020 0.00010 -1.07219 88 3PX 0.00000 0.00979 0.00000 0.00000 -0.00517 89 3PY -0.00001 0.00492 0.00000 0.00000 0.00444 90 3PZ -0.01047 -0.00001 0.00002 -0.00513 -0.00001 91 13 C 1S -0.00002 0.02893 0.00000 -0.00001 0.03657 92 2S -0.00002 0.00165 0.00001 0.00003 -0.10615 93 2PX 0.00041 -0.33880 -0.00005 -0.00008 0.29907 94 2PY -0.00035 0.29589 0.00004 0.00005 0.28555 95 2PZ -0.12381 -0.00017 -0.29273 0.21598 -0.00001 96 3S 0.00075 -0.75845 -0.00006 0.00005 -0.18302 97 3PX 0.00077 -0.57156 -0.00013 -0.00016 0.72730 98 3PY -0.00107 0.91092 0.00010 0.00015 0.71896 99 3PZ -0.46561 -0.00062 -0.83385 0.54665 -0.00007 100 4XX 0.00001 -0.00569 0.00000 0.00000 0.01762 101 4YY -0.00002 0.01752 0.00001 0.00000 0.00192 102 4ZZ 0.00001 -0.01383 -0.00001 0.00000 -0.02083 103 4XY 0.00001 -0.00901 0.00000 0.00000 0.01529 104 4XZ -0.00838 -0.00001 -0.00148 0.00533 0.00000 105 4YZ 0.00630 0.00000 0.00424 -0.00181 -0.00001 106 14 H 1S 0.00754 -0.00714 0.03771 -0.01137 -0.04724 107 2S 0.43151 -0.28474 0.89429 -0.60709 -0.47588 108 3PX -0.00041 -0.01083 -0.00072 0.00417 0.00962 109 3PY 0.00435 0.00766 0.00701 -0.00245 0.00550 110 3PZ -0.00054 -0.00596 0.00093 -0.00350 -0.00810 111 15 H 1S -0.00754 -0.00713 -0.03772 0.01138 -0.04723 112 2S -0.43092 -0.28545 -0.89465 0.60701 -0.47563 113 3PX 0.00044 -0.01083 0.00072 -0.00417 0.00962 114 3PY -0.00437 0.00765 -0.00701 0.00244 0.00550 115 3PZ -0.00056 0.00596 0.00094 -0.00350 0.00810 116 16 N 1S 0.00004 -0.03998 -0.00001 0.00000 -0.00930 117 2S -0.00006 0.06357 0.00001 0.00000 0.01781 118 2PX 0.00005 -0.09076 -0.00002 -0.00003 -0.01251 119 2PY -0.00039 0.34676 0.00013 0.00000 0.00140 120 2PZ 0.27772 0.00025 0.06531 -0.07803 0.00009 121 3S -0.00064 0.61490 0.00012 -0.00001 0.09868 122 3PX 0.00032 -0.43446 -0.00008 -0.00012 -0.08588 123 3PY -0.00108 0.93305 0.00035 0.00000 -0.07656 124 3PZ 0.75563 0.00069 0.15044 -0.18051 0.00024 125 4XX 0.00001 -0.01528 0.00000 0.00000 -0.00848 126 4YY 0.00002 -0.00487 0.00000 0.00000 0.00432 127 4ZZ 0.00000 -0.00392 0.00000 0.00000 -0.00217 128 4XY -0.00003 0.02686 0.00000 0.00000 0.00473 129 4XZ 0.02100 0.00002 -0.00008 -0.00158 0.00000 130 4YZ 0.00307 0.00001 0.00279 -0.00080 0.00000 131 17 C 1S -0.00003 0.00836 0.00000 0.00002 -0.09651 132 2S 0.00003 0.00455 0.00001 0.00000 0.11643 133 2PX -0.00011 0.13307 0.00004 -0.00001 0.17144 134 2PY 0.00037 -0.28100 -0.00004 -0.00004 0.03752 135 2PZ 0.21451 0.00029 0.05837 -0.09017 -0.00003 136 3S 0.00068 -0.35621 -0.00002 -0.00041 1.85740 137 3PX -0.00075 0.72128 0.00013 0.00005 0.12901 138 3PY 0.00036 -0.27877 -0.00002 -0.00004 -0.08069 139 3PZ 0.27961 0.00035 0.27493 -0.23093 -0.00007 140 4XX -0.00001 0.01111 0.00000 0.00001 -0.02566 141 4YY 0.00000 0.00535 0.00000 0.00000 0.00504 142 4ZZ 0.00001 -0.01136 0.00000 0.00000 0.00955 143 4XY -0.00001 0.00539 0.00000 0.00000 -0.02056 144 4XZ -0.00131 0.00000 -0.00294 0.01029 0.00001 145 4YZ 0.01175 0.00001 -0.00079 -0.00816 0.00000 146 18 N 1S 0.00003 -0.01926 0.00000 -0.00001 0.04381 147 2S -0.00005 0.02746 -0.00001 -0.00001 -0.09539 148 2PX 0.00005 -0.06265 -0.00003 0.00000 -0.14813 149 2PY -0.00024 0.18582 0.00002 0.00007 -0.08685 150 2PZ -0.11732 -0.00015 -0.07943 0.01405 0.00004 151 3S -0.00069 0.55388 0.00008 0.00020 -0.65671 152 3PX -0.00008 0.02820 -0.00001 0.00008 -0.38062 153 3PY -0.00051 0.40901 0.00005 0.00010 -0.12703 154 3PZ -0.19430 -0.00028 -0.13106 0.12342 0.00007 155 4XX -0.00001 0.00744 0.00000 0.00000 -0.00177 156 4YY 0.00002 -0.01254 0.00000 0.00000 0.00534 157 4ZZ 0.00001 -0.00660 0.00000 0.00000 0.01161 158 4XY 0.00000 -0.00202 0.00000 0.00000 -0.00690 159 4XZ 0.00601 0.00001 0.00074 0.00177 0.00000 160 4YZ 0.00664 0.00001 0.00012 -0.00771 0.00000 46 47 48 49 50 V V V V V Eigenvalues -- 0.17198 0.27891 0.27963 0.28840 0.29385 1 1 C 1S 0.01462 0.00336 -0.00338 0.00008 -0.00352 2 2S 0.02893 0.11603 -0.17546 0.01450 -0.12946 3 2PX -0.02899 -0.00845 -0.23842 0.25339 0.28869 4 2PY 0.17618 -0.14437 -0.29921 0.03722 -0.28542 5 2PZ 0.04128 0.43098 -0.27717 0.04136 -0.19577 6 3S -0.47773 -0.45455 0.70277 -0.08091 0.42400 7 3PX 0.22346 0.00130 0.35402 -0.47507 -0.42849 8 3PY -0.01795 0.15457 0.56814 -0.00519 0.50877 9 3PZ -0.11291 -0.73423 0.53646 -0.09519 0.37544 10 4XX 0.00212 0.04794 0.00939 -0.00874 0.00202 11 4YY 0.01343 0.01697 0.00476 0.01272 0.00437 12 4ZZ -0.00596 -0.04906 -0.03298 -0.00220 -0.02870 13 4XY 0.01383 -0.00487 0.02841 -0.05700 -0.04107 14 4XZ 0.00050 0.00647 -0.00609 -0.02242 0.01288 15 4YZ -0.00317 0.04162 0.01981 0.00073 0.00274 16 2 H 1S 0.05634 0.11751 0.18789 -0.18078 -0.07634 17 2S 0.39592 0.02906 -0.09594 0.01090 -0.03596 18 3PX 0.00302 -0.00299 0.01476 -0.01377 -0.01336 19 3PY -0.00792 0.01152 0.00273 0.00345 0.00417 20 3PZ 0.00043 -0.01271 -0.00388 0.00387 -0.01006 21 3 H 1S 0.01823 -0.30159 -0.07450 -0.00567 -0.05178 22 2S -0.03478 0.11429 -0.07447 -0.02304 -0.01347 23 3PX 0.00298 0.00071 0.01136 -0.01353 -0.01466 24 3PY 0.00416 0.01674 0.00163 0.00299 0.00250 25 3PZ 0.00628 -0.00741 0.00462 0.00241 0.00123 26 4 H 1S -0.03796 0.11452 -0.02673 0.18196 0.22987 27 2S 0.17246 0.00920 -0.04636 0.04988 -0.07051 28 3PX 0.00525 0.00638 0.00562 -0.01081 -0.01582 29 3PY -0.00549 0.01399 0.00183 -0.00547 0.00881 30 3PZ 0.00038 -0.00897 -0.01233 -0.00465 0.00224 31 5 C 1S 0.01463 0.00336 0.00338 0.00010 0.00352 32 2S 0.02897 0.11587 0.17551 0.01512 0.12938 33 2PX -0.02897 -0.00837 0.23844 0.25225 -0.28971 34 2PY 0.17623 -0.14473 0.29899 0.03854 0.28499 35 2PZ -0.04139 -0.43071 -0.27739 -0.04220 -0.19584 36 3S -0.47824 -0.45388 -0.70298 -0.08305 -0.42366 37 3PX 0.22350 0.00112 -0.35408 -0.47337 0.43038 38 3PY -0.01808 0.15522 -0.56783 -0.00750 -0.50838 39 3PZ 0.11310 0.73375 0.53683 0.09679 0.37546 40 4XX 0.00211 0.04795 -0.00935 -0.00877 -0.00195 41 4YY 0.01343 0.01697 -0.00475 0.01271 -0.00443 42 4ZZ -0.00594 -0.04909 0.03293 -0.00205 0.02870 43 4XY 0.01383 -0.00486 -0.02840 -0.05683 0.04130 44 4XZ -0.00050 -0.00643 -0.00611 0.02247 0.01277 45 4YZ 0.00317 -0.04165 0.01978 -0.00072 0.00274 46 6 H 1S -0.03799 0.11460 0.02676 0.18101 -0.23054 47 2S 0.17252 0.00914 0.04634 0.05020 0.07029 48 3PX 0.00525 0.00637 -0.00561 -0.01074 0.01587 49 3PY -0.00549 0.01400 -0.00181 -0.00551 -0.00878 50 3PZ -0.00038 0.00898 -0.01233 0.00465 0.00224 51 7 H 1S 0.01826 -0.30167 0.07431 -0.00542 0.05166 52 2S -0.03463 0.11420 0.07458 -0.02292 0.01359 53 3PX 0.00298 0.00071 -0.01136 -0.01348 0.01472 54 3PY 0.00415 0.01674 -0.00162 0.00298 -0.00250 55 3PZ -0.00628 0.00741 0.00463 -0.00241 0.00126 56 8 H 1S 0.05630 0.11758 -0.18775 -0.18050 0.07716 57 2S 0.39620 0.02893 0.09593 0.01112 0.03586 58 3PX 0.00302 -0.00299 -0.01476 -0.01372 0.01342 59 3PY -0.00793 0.01152 -0.00272 0.00343 -0.00417 60 3PZ -0.00043 0.01271 -0.00388 -0.00392 -0.01004 61 9 C 1S -0.00633 -0.00229 0.00000 -0.00079 0.00001 62 2S -0.03182 -0.11825 -0.00005 0.20546 -0.00048 63 2PX 0.26063 0.21660 -0.00002 -0.25687 0.00062 64 2PY -0.04784 0.21655 0.00020 -0.44527 0.00102 65 2PZ 0.00006 -0.00008 0.39979 -0.00027 -0.15972 66 3S 0.55933 0.42185 0.00023 -0.80297 0.00181 67 3PX 0.11983 -0.46571 -0.00003 0.52672 -0.00121 68 3PY -0.11164 -0.30340 -0.00029 0.86010 -0.00197 69 3PZ -0.00004 0.00011 -0.63139 0.00040 0.24561 70 4XX 0.02563 0.00924 -0.00001 0.03032 -0.00007 71 4YY 0.00080 -0.03146 0.00000 0.00131 -0.00001 72 4ZZ -0.02330 0.00666 0.00000 -0.02154 0.00006 73 4XY -0.01706 -0.01080 0.00000 -0.04426 0.00011 74 4XZ 0.00002 -0.00001 0.02340 0.00007 0.02531 75 4YZ 0.00000 -0.00002 0.07787 -0.00002 -0.01197 76 10 H 1S -0.08231 0.02763 -0.27001 -0.13514 0.04795 77 2S -0.13744 -0.06782 0.04852 0.05269 -0.00115 78 3PX -0.00714 -0.00171 -0.00224 -0.01258 -0.00970 79 3PY 0.00558 -0.00837 -0.00394 0.01175 -0.00474 80 3PZ 0.00600 0.00155 -0.01760 -0.00268 0.00657 81 11 H 1S -0.08226 0.02746 0.27008 -0.13525 -0.04732 82 2S -0.13735 -0.06779 -0.04862 0.05269 0.00092 83 3PX -0.00713 -0.00172 0.00225 -0.01254 0.00976 84 3PY 0.00558 -0.00837 0.00393 0.01177 0.00469 85 3PZ -0.00601 -0.00154 -0.01760 0.00269 0.00657 86 12 H 1S 0.08078 0.03174 -0.00004 0.16941 -0.00041 87 2S -0.58698 0.01530 0.00002 0.09533 -0.00021 88 3PX 0.00042 0.00912 0.00001 -0.00336 0.00001 89 3PY 0.00855 0.00596 0.00000 0.00568 -0.00001 90 3PZ 0.00000 0.00001 -0.02210 0.00002 0.01091 91 13 C 1S 0.06842 -0.00611 -0.00001 -0.01418 0.00004 92 2S 0.13901 -0.13935 0.00000 -0.17194 0.00031 93 2PX -0.21911 -0.16106 -0.00001 -0.30027 0.00061 94 2PY -0.14851 0.28893 0.00000 0.26085 -0.00034 95 2PZ 0.00002 -0.00015 0.03607 0.00039 0.19997 96 3S -3.68057 0.78523 0.00021 0.82296 -0.00195 97 3PX 2.16029 0.28772 -0.00011 0.71570 -0.00126 98 3PY 1.13660 -0.68740 -0.00010 -0.71403 0.00136 99 3PZ -0.00038 0.00027 -0.19309 -0.00040 -0.24651 100 4XX 0.03422 0.02067 0.00000 -0.01304 0.00003 101 4YY 0.01245 -0.04214 0.00000 -0.01520 0.00004 102 4ZZ -0.01048 0.00787 -0.00001 0.00701 -0.00004 103 4XY 0.01654 -0.01038 -0.00001 -0.01631 0.00002 104 4XZ -0.00001 0.00002 -0.02692 -0.00007 -0.03119 105 4YZ -0.00001 -0.00001 0.02514 0.00018 0.07752 106 14 H 1S -0.03443 0.02324 0.05889 0.03306 0.20736 107 2S 0.18114 -0.02129 0.05704 -0.06677 -0.08102 108 3PX 0.00526 -0.00114 -0.01223 -0.00196 0.00022 109 3PY 0.01184 -0.01172 0.00392 -0.00867 0.01554 110 3PZ 0.00184 -0.00099 -0.00175 -0.00021 -0.01093 111 15 H 1S -0.03444 0.02337 -0.05889 0.03217 -0.20744 112 2S 0.18103 -0.02132 -0.05705 -0.06643 0.08121 113 3PX 0.00527 -0.00114 0.01223 -0.00196 -0.00021 114 3PY 0.01184 -0.01171 -0.00392 -0.00874 -0.01552 115 3PZ -0.00184 0.00100 -0.00175 0.00017 -0.01093 116 16 N 1S -0.00758 0.00162 0.00000 0.01062 -0.00003 117 2S 0.00355 0.02874 0.00000 -0.06574 0.00021 118 2PX 0.00699 -0.02707 0.00006 -0.16185 0.00037 119 2PY 0.05095 0.11141 0.00003 -0.02870 0.00010 120 2PZ 0.00002 0.00004 -0.12954 -0.00013 -0.03404 121 3S 0.24762 -0.18506 -0.00003 0.08492 -0.00044 122 3PX -0.33763 0.07499 -0.00026 0.97239 -0.00213 123 3PY -0.18119 -0.66953 -0.00009 -0.22100 0.00038 124 3PZ 0.00013 -0.00026 0.72593 0.00099 0.31504 125 4XX -0.02533 -0.08404 -0.00001 0.01082 -0.00002 126 4YY -0.00664 0.00056 -0.00001 -0.02094 0.00004 127 4ZZ 0.03272 0.09481 0.00003 0.00459 0.00002 128 4XY -0.00558 0.00817 0.00000 0.10327 -0.00020 129 4XZ -0.00001 -0.00003 -0.01350 0.00001 0.00881 130 4YZ -0.00001 0.00006 -0.10262 -0.00017 -0.08183 131 17 C 1S -0.03474 -0.00265 0.00001 0.01348 -0.00005 132 2S 0.23682 0.05308 -0.00004 -0.09940 0.00023 133 2PX 0.14697 0.01555 0.00000 -0.16608 0.00032 134 2PY 0.17995 -0.00284 -0.00009 0.26004 -0.00042 135 2PZ -0.00005 -0.00018 -0.13033 0.00091 0.47283 136 3S -0.87237 -0.09540 0.00014 -0.06808 0.00021 137 3PX 4.26151 -0.35611 -0.00031 0.09407 0.00028 138 3PY 2.09689 -0.01913 -0.00006 0.02903 0.00003 139 3PZ -0.00043 0.00013 0.18219 -0.00055 -0.27244 140 4XX 0.04222 -0.02005 0.00000 -0.00595 -0.00001 141 4YY 0.00958 0.00125 0.00000 -0.00513 0.00002 142 4ZZ -0.00778 0.01445 0.00000 -0.00127 0.00000 143 4XY 0.02039 0.01951 0.00000 0.01690 -0.00003 144 4XZ -0.00001 0.00000 0.00378 -0.00004 -0.02017 145 4YZ 0.00000 0.00000 -0.00009 0.00005 0.02164 146 18 N 1S -0.09632 0.00393 0.00001 -0.00719 0.00001 147 2S 0.02083 0.01213 -0.00001 -0.00118 0.00002 148 2PX -0.00863 0.00739 0.00001 -0.00040 -0.00001 149 2PY 0.00781 0.00114 0.00001 0.05209 -0.00013 150 2PZ -0.00001 -0.00001 -0.02448 0.00003 0.02952 151 3S 4.30355 -0.24403 -0.00031 0.15009 0.00000 152 3PX 1.40038 -0.05733 -0.00012 0.12222 -0.00019 153 3PY 0.73754 -0.06726 -0.00007 -0.06485 0.00021 154 3PZ -0.00012 0.00003 -0.01216 -0.00013 -0.07729 155 4XX -0.01787 0.00320 0.00000 -0.02390 0.00006 156 4YY -0.03676 0.00251 0.00000 0.01228 -0.00001 157 4ZZ -0.05533 0.00685 0.00000 -0.00397 0.00000 158 4XY 0.02680 0.00081 -0.00001 0.01173 -0.00001 159 4XZ 0.00000 -0.00001 -0.00726 0.00006 0.03134 160 4YZ -0.00001 -0.00001 -0.00634 0.00004 0.02190 51 52 53 54 55 V V V V V Eigenvalues -- 0.34992 0.36060 0.39383 0.41905 0.44266 1 1 C 1S 0.02115 -0.01334 -0.00260 0.01745 0.00080 2 2S -0.19256 0.04766 0.02291 -0.03252 -0.03816 3 2PX -0.02180 -0.03150 -0.03419 0.08592 0.35485 4 2PY -0.35954 0.08629 -0.26366 0.04180 -0.01942 5 2PZ -0.28568 0.29598 0.09195 -0.29409 0.00805 6 3S 0.34238 -0.15931 -0.30531 -0.50743 0.01276 7 3PX 0.12326 0.22356 -0.02641 -0.06192 -0.87515 8 3PY 0.65830 -0.03550 0.61229 -0.08103 0.07487 9 3PZ 0.47063 -0.40591 -0.26786 0.82091 -0.04765 10 4XX 0.02651 0.02443 0.03056 0.00551 0.00401 11 4YY -0.02305 -0.02687 -0.03728 0.03090 -0.00721 12 4ZZ 0.00600 -0.02101 -0.01242 -0.04102 -0.00647 13 4XY -0.00817 -0.00296 -0.00840 -0.01030 -0.00097 14 4XZ -0.00809 -0.01542 -0.00359 0.00312 0.02771 15 4YZ 0.01391 -0.00684 -0.02687 -0.03739 -0.00486 16 2 H 1S 0.11740 0.03104 0.06548 0.11385 -0.06209 17 2S 0.05683 0.15657 0.01033 0.22002 -0.33167 18 3PX -0.00440 -0.00086 -0.00873 -0.00769 -0.02302 19 3PY 0.01196 0.01074 0.03229 -0.01966 -0.00752 20 3PZ 0.00155 0.00633 0.01822 0.00135 -0.00535 21 3 H 1S -0.00358 -0.08193 0.03240 0.19997 -0.00795 22 2S -0.02478 0.01697 -0.15093 0.43091 -0.00764 23 3PX 0.00169 0.00636 0.00479 -0.00879 -0.01270 24 3PY -0.00137 0.00103 0.00356 0.01046 0.00010 25 3PZ -0.01050 -0.00866 -0.02540 0.02125 -0.00119 26 4 H 1S 0.11623 0.00425 0.13373 0.18713 0.06098 27 2S -0.01309 -0.04415 0.28504 0.03392 0.34127 28 3PX 0.00516 0.00882 0.00003 0.00366 -0.01842 29 3PY 0.00891 0.00583 0.01260 -0.01426 0.01428 30 3PZ -0.00642 -0.00666 -0.00476 0.00751 0.00642 31 5 C 1S 0.02116 -0.01334 -0.00259 -0.01744 0.00081 32 2S -0.19262 0.04764 0.02283 0.03245 -0.03817 33 2PX -0.02183 -0.03145 -0.03415 -0.08570 0.35487 34 2PY -0.35959 0.08624 -0.26375 -0.04196 -0.01942 35 2PZ 0.28582 -0.29600 -0.09179 -0.29396 -0.00786 36 3S 0.34251 -0.15925 -0.30525 0.50742 0.01256 37 3PX 0.12340 0.22356 -0.02650 0.06140 -0.87508 38 3PY 0.65838 -0.03546 0.61250 0.08153 0.07491 39 3PZ -0.47079 0.40607 0.26749 0.82069 0.04719 40 4XX 0.02652 0.02442 0.03058 -0.00550 0.00403 41 4YY -0.02305 -0.02688 -0.03728 -0.03092 -0.00720 42 4ZZ 0.00600 -0.02100 -0.01244 0.04103 -0.00650 43 4XY -0.00819 -0.00296 -0.00842 0.01031 -0.00097 44 4XZ 0.00810 0.01544 0.00361 0.00307 -0.02770 45 4YZ -0.01392 0.00683 0.02688 -0.03736 0.00487 46 6 H 1S 0.11632 0.00421 0.13382 -0.18705 0.06101 47 2S -0.01318 -0.04419 0.28508 -0.03369 0.34125 48 3PX 0.00516 0.00883 0.00003 -0.00367 -0.01842 49 3PY 0.00891 0.00583 0.01260 0.01427 0.01428 50 3PZ 0.00642 0.00666 0.00476 0.00750 -0.00643 51 7 H 1S -0.00363 -0.08198 0.03243 -0.19992 -0.00792 52 2S -0.02477 0.01694 -0.15082 -0.43098 -0.00752 53 3PX 0.00168 0.00636 0.00479 0.00877 -0.01270 54 3PY -0.00137 0.00102 0.00356 -0.01045 0.00011 55 3PZ 0.01050 0.00866 0.02541 0.02125 0.00118 56 8 H 1S 0.11739 0.03104 0.06557 -0.11375 -0.06204 57 2S 0.05683 0.15657 0.01019 -0.22008 -0.33153 58 3PX -0.00441 -0.00086 -0.00873 0.00767 -0.02303 59 3PY 0.01197 0.01074 0.03229 0.01965 -0.00752 60 3PZ -0.00155 -0.00633 -0.01823 0.00137 0.00534 61 9 C 1S 0.00836 -0.02460 0.00342 0.00000 0.01992 62 2S 0.00066 0.16631 -0.07199 0.00000 -0.05535 63 2PX -0.05716 -0.60734 0.11869 0.00011 0.28670 64 2PY 0.21742 -0.09359 -0.18985 -0.00012 -0.00055 65 2PZ -0.00001 -0.00015 0.00006 -0.35591 0.00010 66 3S 0.05948 -0.09718 0.61796 -0.00003 -0.34235 67 3PX 0.43584 1.21101 -0.36628 -0.00023 -0.79436 68 3PY -0.27693 0.06613 0.41736 0.00028 -0.03600 69 3PZ 0.00007 0.00029 -0.00025 0.87441 -0.00028 70 4XX -0.00422 -0.01095 0.03595 -0.00002 -0.02371 71 4YY -0.00346 -0.01850 0.02449 0.00001 0.02259 72 4ZZ 0.02285 0.01889 -0.03397 0.00001 0.00838 73 4XY 0.04160 0.02343 0.03241 0.00000 -0.02302 74 4XZ -0.00001 0.00000 0.00001 0.03915 -0.00001 75 4YZ 0.00001 0.00000 0.00000 -0.01706 0.00000 76 10 H 1S 0.02987 -0.06600 -0.09450 0.07158 0.16268 77 2S -0.10040 -0.04967 -0.18569 0.28604 0.10889 78 3PX 0.00546 0.00477 0.00434 -0.01804 -0.00430 79 3PY -0.01310 -0.01301 0.01555 -0.00948 0.01287 80 3PZ 0.00010 -0.00100 0.00129 0.02247 -0.00833 81 11 H 1S 0.02987 -0.06602 -0.09444 -0.07160 0.16271 82 2S -0.10037 -0.04966 -0.18554 -0.28611 0.10900 83 3PX 0.00545 0.00478 0.00434 0.01803 -0.00430 84 3PY -0.01311 -0.01300 0.01555 0.00949 0.01287 85 3PZ -0.00010 0.00101 -0.00129 0.02248 0.00833 86 12 H 1S -0.20920 -0.27104 0.01325 0.00002 0.20720 87 2S -0.13735 -0.22301 0.13438 0.00006 0.36753 88 3PX 0.00789 0.01280 -0.00796 -0.00001 -0.00501 89 3PY -0.00273 -0.00359 0.01466 0.00000 -0.00138 90 3PZ 0.00000 0.00001 -0.00001 0.01981 0.00000 91 13 C 1S 0.04743 0.01682 -0.01745 -0.00001 -0.01030 92 2S -0.09700 0.08477 0.16900 0.00006 0.00679 93 2PX 0.07477 0.45998 -0.09426 -0.00008 0.39458 94 2PY 0.24935 -0.15220 -0.53369 -0.00016 0.00557 95 2PZ -0.00009 0.00008 0.00016 0.01066 0.00006 96 3S -1.65212 -2.10619 0.12159 0.00016 -0.92151 97 3PX 0.81006 0.21997 -0.04597 0.00005 -0.36999 98 3PY 0.26111 1.01098 1.68855 0.00042 0.51239 99 3PZ -0.00005 -0.00037 -0.00044 -0.03473 -0.00031 100 4XX -0.00800 -0.04462 -0.01691 0.00000 0.00831 101 4YY 0.01084 0.01948 0.04978 0.00003 0.00994 102 4ZZ 0.02266 0.00603 -0.03192 -0.00002 -0.02494 103 4XY -0.01443 0.02590 -0.01422 -0.00002 -0.03999 104 4XZ 0.00000 -0.00002 0.00001 -0.01407 0.00001 105 4YZ -0.00001 0.00000 -0.00002 0.01340 -0.00001 106 14 H 1S 0.10181 0.02870 -0.20013 0.00343 -0.18692 107 2S 0.00204 -0.02002 -0.46614 -0.10769 -0.11104 108 3PX 0.00187 -0.00234 0.00196 -0.02269 -0.01540 109 3PY -0.00408 0.00544 0.02575 -0.00375 -0.00869 110 3PZ 0.00519 -0.00002 -0.00455 0.00271 -0.01706 111 15 H 1S 0.10190 0.02868 -0.20017 -0.00361 -0.18693 112 2S 0.00191 -0.02014 -0.46620 0.10738 -0.11117 113 3PX 0.00189 -0.00233 0.00195 0.02269 -0.01541 114 3PY -0.00408 0.00544 0.02575 0.00376 -0.00868 115 3PZ -0.00519 0.00001 0.00453 0.00271 0.01705 116 16 N 1S -0.01991 0.02083 -0.00202 0.00000 -0.00067 117 2S 0.30095 -0.43926 -0.09079 0.00003 -0.02357 118 2PX -0.01663 0.02085 0.29178 -0.00004 0.10472 119 2PY -0.09928 -0.02734 0.14334 -0.00002 0.03698 120 2PZ 0.00003 0.00004 0.00008 0.06512 0.00000 121 3S -1.05534 1.87432 0.52026 -0.00007 0.14955 122 3PX 0.00602 -0.29653 -0.74275 0.00012 0.15000 123 3PY 0.32029 0.23381 -0.62978 -0.00007 -0.06398 124 3PZ -0.00009 -0.00009 -0.00006 -0.36312 0.00011 125 4XX 0.09090 0.00843 0.04870 0.00003 -0.00445 126 4YY 0.01761 -0.04154 -0.00976 -0.00001 0.00833 127 4ZZ -0.03360 -0.07084 -0.06791 -0.00001 -0.00823 128 4XY 0.01400 0.02862 -0.03357 -0.00001 -0.07559 129 4XZ 0.00002 0.00001 0.00001 -0.01202 0.00001 130 4YZ 0.00001 0.00000 0.00001 -0.07747 0.00000 131 17 C 1S -0.04269 -0.04805 0.04130 0.00001 -0.01289 132 2S 0.05984 0.01998 -0.30875 -0.00013 -0.39916 133 2PX -0.16260 -0.03528 -0.26802 -0.00001 -0.03360 134 2PY 0.39334 0.02904 0.18241 -0.00026 -0.16812 135 2PZ -0.00024 -0.00011 0.00013 -0.65387 0.00004 136 3S -0.55971 -0.29773 1.68586 0.00070 -1.02736 137 3PX 2.42553 2.34847 -0.26833 -0.00025 1.86092 138 3PY 0.76494 0.91108 -0.92706 0.00003 0.97432 139 3PZ -0.00006 -0.00006 0.00000 0.86804 -0.00019 140 4XX -0.04410 -0.03524 0.07975 0.00002 -0.10665 141 4YY -0.00131 -0.01468 -0.01929 0.00000 -0.01648 142 4ZZ 0.01555 0.00468 -0.06068 -0.00003 -0.00702 143 4XY -0.03628 -0.05408 0.02594 0.00003 -0.06733 144 4XZ 0.00002 0.00002 -0.00001 0.00658 0.00002 145 4YZ 0.00000 0.00001 -0.00002 0.02263 0.00000 146 18 N 1S -0.03944 -0.03157 0.02433 0.00001 -0.04991 147 2S 0.05571 0.05020 -0.04263 -0.00001 0.21664 148 2PX -0.15807 -0.11818 0.11140 0.00009 -0.19823 149 2PY -0.00530 -0.08469 0.12436 -0.00004 -0.11648 150 2PZ -0.00001 0.00000 0.00001 -0.16403 -0.00001 151 3S 2.16545 2.01183 -1.17030 -0.00050 1.89501 152 3PX 0.82677 0.67341 -0.69265 -0.00033 1.04374 153 3PY 0.41805 0.45905 -0.23923 -0.00008 0.59123 154 3PZ -0.00004 -0.00008 0.00003 0.01064 -0.00007 155 4XX 0.01374 0.03918 -0.05605 -0.00001 0.09200 156 4YY 0.02198 0.00284 0.01298 -0.00002 0.02133 157 4ZZ -0.01759 -0.01466 0.01064 0.00001 0.01181 158 4XY 0.05145 0.03436 -0.02242 -0.00003 0.03319 159 4XZ -0.00002 -0.00001 0.00002 -0.04780 0.00000 160 4YZ -0.00002 -0.00001 0.00001 -0.01926 0.00000 56 57 58 59 60 V V V V V Eigenvalues -- 0.47134 0.49019 0.51995 0.52648 0.54759 1 1 C 1S 0.02219 0.02316 -0.01080 -0.01202 0.02495 2 2S -0.06875 -0.00604 0.14411 0.10734 -0.13486 3 2PX -0.00989 -0.17800 -0.21743 0.12977 0.17719 4 2PY -0.22855 -0.01340 -0.06317 -0.10165 -0.14324 5 2PZ -0.06141 -0.22012 0.04786 0.09850 0.10330 6 3S -0.15728 -0.03483 -0.24845 -0.44922 0.73387 7 3PX 0.11775 0.33838 0.40963 -0.50541 -0.39515 8 3PY 0.73754 0.16248 0.06560 0.20692 0.68996 9 3PZ 0.22491 0.79968 -0.11410 -0.41497 0.02543 10 4XX 0.02423 -0.00716 -0.02863 -0.00271 -0.00355 11 4YY 0.00103 0.00816 0.00494 -0.04386 -0.00280 12 4ZZ -0.00445 0.05159 0.02091 0.01731 0.07565 13 4XY 0.01852 0.01684 -0.02677 0.04240 -0.01331 14 4XZ 0.01055 -0.01573 -0.00917 0.04179 0.02295 15 4YZ 0.00005 -0.00563 -0.00888 -0.05349 0.02974 16 2 H 1S 0.26659 0.13215 -0.14954 0.06777 -0.04152 17 2S 0.34065 0.14121 0.36195 -0.18662 -0.00281 18 3PX 0.00270 0.00002 0.02643 -0.00310 -0.01863 19 3PY -0.01689 0.00028 0.01886 -0.00544 0.00100 20 3PZ -0.02580 0.01444 0.00768 -0.01933 -0.01019 21 3 H 1S 0.03351 0.31296 0.03994 0.13436 0.10945 22 2S -0.08723 0.22984 -0.09753 -0.27957 -0.37375 23 3PX 0.00172 0.01180 -0.00242 -0.01168 -0.01536 24 3PY 0.02052 -0.01574 -0.00181 -0.00892 -0.00400 25 3PZ -0.00615 -0.02228 -0.00704 -0.02476 -0.04276 26 4 H 1S 0.09137 0.03099 -0.00238 -0.24143 0.06945 27 2S 0.25564 0.08171 -0.11366 0.53997 0.24478 28 3PX 0.00657 0.01428 -0.00030 -0.01200 -0.00254 29 3PY 0.01059 -0.01679 -0.00891 0.04458 0.01268 30 3PZ 0.00626 0.00034 -0.00347 0.04959 0.00772 31 5 C 1S 0.02221 -0.02314 -0.01079 -0.01204 -0.02495 32 2S -0.06876 0.00606 0.14407 0.10742 0.13484 33 2PX -0.01002 0.17790 -0.21743 0.12968 -0.17752 34 2PY -0.22850 0.01318 -0.06332 -0.10173 0.14327 35 2PZ 0.06174 -0.22010 -0.04799 -0.09856 0.10322 36 3S -0.15761 0.03460 -0.24790 -0.44960 -0.73378 37 3PX 0.11808 -0.33816 0.40939 -0.50530 0.39601 38 3PY 0.73754 -0.16176 0.06617 0.20695 -0.69001 39 3PZ -0.22599 0.79952 0.11419 0.41527 0.02558 40 4XX 0.02422 0.00717 -0.02866 -0.00268 0.00353 41 4YY 0.00105 -0.00814 0.00493 -0.04387 0.00280 42 4ZZ -0.00445 -0.05160 0.02100 0.01724 -0.07563 43 4XY 0.01854 -0.01684 -0.02677 0.04237 0.01325 44 4XZ -0.01053 -0.01569 0.00915 -0.04179 0.02304 45 4YZ -0.00002 -0.00565 0.00886 0.05354 0.02973 46 6 H 1S 0.09143 -0.03086 -0.00239 -0.24146 -0.06931 47 2S 0.25577 -0.08166 -0.11336 0.53990 -0.24531 48 3PX 0.00659 -0.01427 -0.00031 -0.01199 0.00255 49 3PY 0.01057 0.01678 -0.00890 0.04458 -0.01270 50 3PZ -0.00626 0.00035 0.00347 -0.04959 0.00776 51 7 H 1S 0.03382 -0.31294 0.04010 0.13422 -0.10942 52 2S -0.08682 -0.22994 -0.09788 -0.27966 0.37374 53 3PX 0.00172 -0.01179 -0.00243 -0.01169 0.01539 54 3PY 0.02052 0.01576 -0.00181 -0.00890 0.00399 55 3PZ 0.00614 -0.02228 0.00709 0.02474 -0.04275 56 8 H 1S 0.26672 -0.13200 -0.14960 0.06775 0.04138 57 2S 0.34097 -0.14068 0.36188 -0.18654 0.00332 58 3PX 0.00270 -0.00001 0.02642 -0.00309 0.01865 59 3PY -0.01690 -0.00028 0.01887 -0.00543 -0.00097 60 3PZ 0.02580 0.01444 -0.00768 0.01933 -0.01022 61 9 C 1S -0.02521 -0.00001 0.00102 -0.00742 0.00000 62 2S 0.04862 0.00001 0.00597 0.07465 -0.00005 63 2PX -0.07127 0.00005 0.00782 0.09502 -0.00006 64 2PY -0.29863 -0.00018 -0.07123 -0.22490 0.00003 65 2PZ 0.00014 -0.19889 -0.00006 0.00018 0.36616 66 3S -0.02311 0.00008 0.16047 -0.38765 0.00035 67 3PX 0.44938 -0.00006 -0.17121 -0.26671 0.00007 68 3PY 0.96129 0.00053 0.18438 0.78360 -0.00016 69 3PZ -0.00038 0.56322 0.00021 -0.00052 -1.10751 70 4XX -0.02444 0.00001 0.00572 -0.10251 0.00006 71 4YY 0.00745 0.00000 0.00470 0.04580 -0.00001 72 4ZZ -0.02949 -0.00002 0.00643 0.03484 -0.00002 73 4XY -0.01297 -0.00001 0.02005 0.03572 0.00001 74 4XZ -0.00001 -0.00218 0.00002 -0.00006 -0.06929 75 4YZ 0.00000 -0.01337 0.00002 -0.00002 -0.07844 76 10 H 1S -0.20586 0.12741 0.00269 0.15083 0.21791 77 2S -0.31048 0.21738 -0.08734 -0.29771 -0.72704 78 3PX -0.00849 0.01691 0.00625 0.01910 0.04461 79 3PY 0.00708 0.00460 0.00206 0.02128 0.03209 80 3PZ 0.00737 0.01393 -0.00385 -0.00408 -0.02486 81 11 H 1S -0.20576 -0.12765 0.00279 0.15070 -0.21799 82 2S -0.31017 -0.21765 -0.08765 -0.29726 0.72701 83 3PX -0.00849 -0.01693 0.00627 0.01906 -0.04460 84 3PY 0.00708 -0.00459 0.00208 0.02125 -0.03209 85 3PZ -0.00739 0.01392 0.00386 0.00406 -0.02487 86 12 H 1S -0.08430 0.00003 -0.02734 -0.25666 0.00008 87 2S 0.06025 0.00005 0.14588 0.69641 -0.00009 88 3PX -0.02651 -0.00001 -0.00875 -0.07131 0.00001 89 3PY 0.01162 0.00001 0.00123 -0.01875 0.00000 90 3PZ -0.00001 0.00464 0.00000 -0.00002 -0.00765 91 13 C 1S -0.00694 -0.00001 -0.00668 0.02824 -0.00001 92 2S -0.01761 -0.00002 -0.02738 -0.11570 0.00003 93 2PX -0.07510 0.00004 -0.02700 0.07190 0.00001 94 2PY 0.00669 -0.00004 -0.01366 -0.05593 0.00011 95 2PZ 0.00011 -0.35834 0.00003 0.00008 0.37580 96 3S 0.14142 -0.00013 0.99162 1.47919 -0.00018 97 3PX 0.50414 -0.00002 -0.50434 -0.05943 -0.00017 98 3PY -0.13044 0.00016 -0.37500 -0.52246 -0.00007 99 3PZ -0.00030 0.95808 0.00004 -0.00008 -1.01444 100 4XX 0.01970 0.00000 0.03559 0.07749 -0.00001 101 4YY 0.00869 -0.00003 -0.01140 0.04739 -0.00006 102 4ZZ -0.02518 0.00002 -0.00967 -0.01068 0.00004 103 4XY -0.01826 0.00001 0.03603 -0.07078 0.00003 104 4XZ 0.00000 0.02485 -0.00001 0.00003 -0.00604 105 4YZ 0.00000 -0.04323 0.00003 -0.00004 -0.09893 106 14 H 1S -0.12866 -0.13460 0.04411 0.08991 -0.32673 107 2S -0.05948 -0.28936 0.07267 0.00976 0.75909 108 3PX -0.00203 0.03494 0.00888 -0.00667 0.01092 109 3PY -0.00921 -0.00538 0.00405 0.02287 -0.04333 110 3PZ -0.00545 0.02413 0.00026 0.01036 -0.02480 111 15 H 1S -0.12872 0.13452 0.04392 0.09007 0.32672 112 2S -0.05977 0.28934 0.07281 0.00944 -0.75914 113 3PX -0.00202 -0.03494 0.00890 -0.00670 -0.01091 114 3PY -0.00921 0.00538 0.00403 0.02288 0.04331 115 3PZ 0.00543 0.02413 -0.00026 -0.01038 -0.02481 116 16 N 1S -0.00076 0.00000 0.00128 0.00117 0.00000 117 2S 0.07508 0.00000 0.00298 -0.00880 0.00001 118 2PX -0.34082 0.00005 0.05873 -0.54083 0.00032 119 2PY -0.24234 -0.00020 0.07219 0.50957 -0.00010 120 2PZ 0.00010 -0.48466 0.00024 -0.00036 -0.56177 121 3S -0.46030 -0.00006 -0.00622 0.16937 -0.00003 122 3PX 0.73637 -0.00008 -0.22575 1.35578 -0.00093 123 3PY 0.11610 0.00017 -0.21071 -1.25336 0.00029 124 3PZ 0.00002 0.58674 -0.00060 0.00085 1.64640 125 4XX 0.03722 0.00000 -0.01445 0.02575 -0.00001 126 4YY 0.00731 0.00000 0.01712 0.01506 0.00003 127 4ZZ -0.02795 -0.00001 -0.00061 -0.03404 -0.00001 128 4XY 0.00370 0.00001 0.01575 -0.06258 0.00002 129 4XZ 0.00002 -0.00983 0.00000 0.00002 0.01165 130 4YZ 0.00002 -0.01422 -0.00002 0.00000 0.04825 131 17 C 1S 0.00489 0.00000 0.01843 -0.00911 0.00000 132 2S -0.15597 -0.00021 -0.55436 0.29413 -0.00015 133 2PX 0.31363 0.00012 0.54252 0.04306 0.00011 134 2PY -0.48268 -0.00003 0.31046 0.14130 0.00001 135 2PZ 0.00010 0.33876 -0.00009 -0.00001 -0.20202 136 3S -0.07425 -0.00039 -1.22180 -0.60623 0.00000 137 3PX 0.07452 0.00027 -1.08679 -0.61608 -0.00014 138 3PY 0.90900 0.00024 -0.48657 -0.47328 -0.00003 139 3PZ -0.00014 -0.71067 0.00021 0.00011 0.45091 140 4XX -0.03556 -0.00004 -0.02768 -0.01204 0.00000 141 4YY 0.00672 -0.00002 -0.03544 0.00789 0.00001 142 4ZZ -0.01312 0.00001 -0.02254 0.03960 -0.00003 143 4XY 0.03348 -0.00001 -0.01889 0.00595 0.00000 144 4XZ 0.00000 -0.01249 0.00000 0.00000 0.02885 145 4YZ -0.00001 -0.03204 0.00001 0.00001 0.04043 146 18 N 1S -0.01772 -0.00002 -0.05442 0.00702 -0.00001 147 2S 0.05025 0.00007 0.02669 -0.02142 0.00000 148 2PX 0.08203 -0.00007 -0.25587 -0.04877 -0.00001 149 2PY -0.19431 -0.00002 0.00080 0.09034 -0.00009 150 2PZ -0.00001 0.27524 -0.00004 -0.00003 -0.19970 151 3S 0.45775 0.00054 0.25041 -0.34758 0.00000 152 3PX 0.24476 0.00046 1.25176 -0.05917 0.00016 153 3PY 0.24556 0.00022 0.47202 -0.10617 0.00017 154 3PZ -0.00001 -0.10740 -0.00009 0.00003 0.12807 155 4XX 0.03399 0.00002 -0.05669 -0.00201 -0.00002 156 4YY -0.02822 0.00001 0.01925 -0.00183 0.00001 157 4ZZ 0.00762 0.00001 0.03782 0.00064 0.00001 158 4XY -0.03384 0.00000 -0.05587 0.00975 -0.00002 159 4XZ 0.00001 0.02017 0.00001 0.00000 -0.01902 160 4YZ 0.00000 0.00827 0.00000 0.00000 -0.00034 61 62 63 64 65 V V V V V Eigenvalues -- 0.57838 0.58824 0.60935 0.61923 0.63663 1 1 C 1S 0.00730 -0.00066 -0.00127 0.00135 -0.03804 2 2S 0.25822 -0.16038 -0.07224 -0.03208 -0.05895 3 2PX 0.18108 0.33279 0.26105 -0.16429 0.04926 4 2PY -0.02139 0.04965 0.07311 -0.48116 -0.05853 5 2PZ -0.01223 -0.02092 -0.02210 0.37014 -0.11276 6 3S -0.27297 0.32239 0.33950 0.12169 0.36494 7 3PX -0.82894 -0.87634 -0.68803 0.57410 -0.22726 8 3PY 0.09306 -0.11548 0.00454 1.57460 -0.09209 9 3PZ 0.36325 -0.06693 0.12062 -1.12665 -0.02368 10 4XX -0.00021 0.02163 0.02740 0.00980 -0.03976 11 4YY 0.05143 -0.02799 -0.03163 -0.08395 -0.03386 12 4ZZ 0.01172 -0.01540 0.00364 0.07616 -0.00012 13 4XY 0.00135 0.03264 0.08097 -0.00654 0.04407 14 4XZ 0.06452 0.01720 0.01357 -0.02045 0.01910 15 4YZ 0.03160 -0.00336 0.02201 -0.01999 0.02821 16 2 H 1S 0.02495 0.06076 0.22656 0.04904 -0.18955 17 2S -0.35534 -0.70289 -0.74609 0.76176 -0.25407 18 3PX -0.00888 -0.03986 -0.03345 0.01800 0.01638 19 3PY -0.01916 -0.00852 -0.02145 0.04332 0.00299 20 3PZ -0.03770 -0.00019 -0.00380 0.00251 -0.01281 21 3 H 1S -0.05008 -0.03305 -0.02331 0.00027 -0.27220 22 2S 0.32847 0.00798 0.07083 -1.23311 0.04094 23 3PX -0.03131 -0.00460 0.01118 0.01176 0.00520 24 3PY 0.01486 -0.00734 -0.01443 0.01261 -0.01973 25 3PZ 0.01800 -0.00079 -0.00443 -0.06841 0.01993 26 4 H 1S 0.13760 -0.04035 -0.14873 -0.02577 -0.41490 27 2S 0.41972 0.32083 0.50043 0.40614 0.26098 28 3PX -0.02147 -0.01019 -0.00381 0.00883 -0.02518 29 3PY -0.00387 0.02159 0.02500 0.04089 0.02549 30 3PZ 0.00902 0.01042 -0.00328 -0.01072 0.00962 31 5 C 1S 0.00729 -0.00066 0.00128 -0.00133 -0.03804 32 2S 0.25833 -0.16053 0.07206 0.03232 -0.05908 33 2PX 0.18089 0.33311 -0.26078 0.16415 0.04849 34 2PY -0.02146 0.04984 -0.07309 0.48108 -0.05759 35 2PZ 0.01225 0.02113 -0.02220 0.37001 0.11338 36 3S -0.27325 0.32264 -0.33929 -0.12241 0.36525 37 3PX -0.82847 -0.87716 0.68742 -0.57386 -0.22465 38 3PY 0.09307 -0.11585 -0.00453 -1.57430 -0.09448 39 3PZ -0.36334 0.06650 0.12101 -1.12650 0.02219 40 4XX -0.00021 0.02172 -0.02740 -0.00981 -0.03948 41 4YY 0.05143 -0.02802 0.03162 0.08398 -0.03386 42 4ZZ 0.01170 -0.01550 -0.00365 -0.07613 -0.00040 43 4XY 0.00135 0.03271 -0.08095 0.00650 0.04402 44 4XZ -0.06451 -0.01721 0.01358 -0.02044 -0.01900 45 4YZ -0.03158 0.00333 0.02200 -0.01997 -0.02842 46 6 H 1S 0.13756 -0.04039 0.14881 0.02604 -0.41457 47 2S 0.41967 0.32106 -0.50020 -0.40597 0.25808 48 3PX -0.02147 -0.01018 0.00380 -0.00883 -0.02503 49 3PY -0.00388 0.02161 -0.02499 -0.04090 0.02545 50 3PZ -0.00902 -0.01042 -0.00327 -0.01072 -0.00954 51 7 H 1S -0.05007 -0.03329 0.02341 -0.00001 -0.27324 52 2S 0.32836 0.00848 -0.07104 1.23287 0.04377 53 3PX -0.03129 -0.00459 -0.01118 -0.01176 0.00528 54 3PY 0.01487 -0.00735 0.01443 -0.01260 -0.01980 55 3PZ -0.01801 0.00076 -0.00442 -0.06840 -0.02005 56 8 H 1S 0.02485 0.06110 -0.22646 -0.04912 -0.18887 57 2S -0.35506 -0.70396 0.74568 -0.76124 -0.25432 58 3PX -0.00887 -0.03992 0.03341 -0.01799 0.01634 59 3PY -0.01915 -0.00854 0.02144 -0.04331 0.00302 60 3PZ 0.03769 0.00020 -0.00381 0.00250 0.01280 61 9 C 1S -0.00865 -0.00221 0.00000 0.00002 -0.04329 62 2S 0.21065 -0.05255 -0.00009 0.00003 -0.09910 63 2PX -0.13876 -0.20998 -0.00011 0.00012 -0.00818 64 2PY 0.22043 0.37584 0.00011 -0.00020 0.28220 65 2PZ 0.00009 -0.00014 0.15478 -0.48624 0.00010 66 3S -1.01453 0.20902 0.00036 -0.00018 0.32121 67 3PX 0.64281 0.63203 0.00022 -0.00054 0.54284 68 3PY -0.58163 -1.24756 -0.00053 0.00046 -0.51730 69 3PZ -0.00020 0.00043 -0.58351 1.52468 -0.00058 70 4XX -0.02994 0.03856 0.00004 -0.00004 0.01605 71 4YY -0.05523 -0.05670 -0.00003 0.00001 -0.04478 72 4ZZ 0.05481 0.01175 0.00000 0.00007 -0.07037 73 4XY -0.06283 -0.00168 0.00002 0.00002 -0.01816 74 4XZ -0.00004 0.00001 -0.03305 0.06646 -0.00003 75 4YZ -0.00003 0.00001 -0.03268 0.02216 0.00008 76 10 H 1S 0.08549 0.02951 0.08738 0.02826 -0.35837 77 2S 0.30569 0.36628 -0.43691 0.78121 0.27403 78 3PX -0.01192 0.00738 0.01183 -0.02313 -0.00387 79 3PY -0.03782 -0.02954 0.01792 -0.01633 -0.02293 80 3PZ -0.00580 0.00304 -0.01025 0.03655 0.03407 81 11 H 1S 0.08533 0.02952 -0.08733 -0.02789 -0.35777 82 2S 0.30623 0.36607 0.43714 -0.78154 0.27410 83 3PX -0.01195 0.00738 -0.01181 0.02312 -0.00389 84 3PY -0.03785 -0.02954 -0.01795 0.01635 -0.02292 85 3PZ 0.00579 -0.00302 -0.01025 0.03660 -0.03408 86 12 H 1S 0.03095 -0.11788 -0.00004 0.00003 -0.22926 87 2S -0.30590 -0.74599 -0.00027 0.00037 -0.58410 88 3PX 0.02529 0.04124 0.00002 -0.00001 -0.00144 89 3PY -0.00271 -0.01185 0.00000 0.00000 0.00168 90 3PZ 0.00000 0.00000 -0.00557 0.02824 -0.00006 91 13 C 1S -0.00284 0.01740 0.00001 0.00001 -0.03035 92 2S 0.31456 -0.09370 -0.00011 -0.00011 -0.00277 93 2PX 0.12993 -0.29542 -0.00009 0.00010 -0.22159 94 2PY -0.16765 -0.24671 -0.00024 -0.00018 0.08847 95 2PZ -0.00004 0.00023 -0.57576 -0.21371 -0.00072 96 3S 0.12949 0.27603 0.00012 0.00080 -0.52353 97 3PX -0.85437 1.02224 0.00039 -0.00045 0.95073 98 3PY 0.39335 0.95607 0.00081 0.00017 0.18820 99 3PZ 0.00001 -0.00073 1.51084 0.63485 0.00205 100 4XX 0.08035 -0.04619 -0.00003 0.00001 -0.00472 101 4YY 0.00182 0.07211 0.00009 0.00002 -0.01354 102 4ZZ -0.06401 -0.00721 -0.00005 0.00000 -0.04336 103 4XY 0.02851 0.02278 0.00004 0.00002 -0.04900 104 4XZ -0.00001 -0.00003 0.06534 -0.00579 -0.00003 105 4YZ -0.00001 -0.00006 0.13162 0.03404 0.00010 106 14 H 1S -0.21783 0.07319 0.32574 0.03365 -0.29446 107 2S 0.21364 -0.44605 -1.15388 -0.40773 0.06034 108 3PX 0.01757 0.01509 0.03795 -0.00364 -0.00922 109 3PY 0.01015 0.03651 0.04071 0.00995 -0.01369 110 3PZ -0.01829 0.00777 0.03688 0.01532 -0.02114 111 15 H 1S -0.21785 0.07337 -0.32554 -0.03339 -0.29475 112 2S 0.21365 -0.44685 1.15330 0.40741 0.06307 113 3PX 0.01756 0.01512 -0.03793 0.00365 -0.00915 114 3PY 0.01015 0.03653 -0.04066 -0.00992 -0.01373 115 3PZ 0.01829 -0.00780 0.03688 0.01529 0.02127 116 16 N 1S -0.00581 -0.00161 0.00000 -0.00001 0.01436 117 2S -0.01122 -0.00317 0.00003 0.00010 -0.27830 118 2PX -0.24605 0.00915 0.00013 0.00002 -0.16332 119 2PY -0.41969 0.11766 0.00006 0.00003 0.00825 120 2PZ -0.00009 -0.00005 -0.15110 -0.04479 -0.00005 121 3S 0.58158 -0.07304 -0.00011 -0.00002 0.05410 122 3PX 0.64199 -0.06407 -0.00040 0.00002 0.33833 123 3PY 1.16871 -0.21430 -0.00021 -0.00015 -0.01944 124 3PZ 0.00023 0.00019 0.27007 0.14058 0.00012 125 4XX -0.04958 0.01538 0.00002 0.00001 -0.04958 126 4YY 0.02817 -0.01434 -0.00001 0.00002 -0.01293 127 4ZZ 0.02565 -0.00844 -0.00001 0.00001 -0.03736 128 4XY -0.05162 0.01101 0.00002 -0.00001 -0.01031 129 4XZ 0.00001 0.00002 -0.00932 -0.00540 -0.00002 130 4YZ -0.00001 0.00001 0.01764 0.00657 0.00000 131 17 C 1S 0.02474 0.01240 0.00000 0.00000 0.00373 132 2S 0.35684 -0.26174 -0.00003 0.00031 -0.54028 133 2PX 0.31932 0.13350 0.00007 0.00014 -0.20522 134 2PY 0.20458 0.19818 0.00009 0.00000 -0.10278 135 2PZ 0.00000 -0.00007 0.16991 -0.14598 -0.00032 136 3S -0.62256 1.27443 0.00030 -0.00069 1.24602 137 3PX -1.08184 -0.01528 0.00011 -0.00062 0.81462 138 3PY -0.83913 -0.44030 -0.00021 -0.00026 0.52994 139 3PZ 0.00009 0.00028 -0.70417 0.06991 0.00015 140 4XX 0.08659 0.03741 0.00001 0.00002 -0.01771 141 4YY 0.00807 0.01437 0.00001 0.00002 -0.03277 142 4ZZ 0.00019 -0.04206 -0.00001 0.00000 -0.02012 143 4XY 0.05595 0.05391 0.00000 -0.00001 0.00033 144 4XZ -0.00001 -0.00002 0.00902 0.00056 -0.00006 145 4YZ -0.00001 -0.00002 -0.01573 0.01747 0.00004 146 18 N 1S -0.00482 -0.00651 0.00000 0.00000 -0.00186 147 2S -0.06981 -0.00969 -0.00002 -0.00002 0.01263 148 2PX 0.02423 0.29195 0.00014 0.00002 -0.14804 149 2PY 0.37284 -0.51006 -0.00039 0.00003 0.20287 150 2PZ -0.00004 0.00038 -0.57498 -0.10351 0.00021 151 3S -0.54769 -0.40743 0.00003 -0.00022 0.25766 152 3PX -0.09442 -0.36547 -0.00013 -0.00004 0.20964 153 3PY -0.35397 0.66955 0.00055 -0.00007 -0.26494 154 3PZ 0.00004 -0.00050 0.86136 0.13940 -0.00029 155 4XX -0.07048 -0.05251 -0.00001 -0.00001 -0.00195 156 4YY -0.02400 0.00117 0.00000 -0.00001 0.00962 157 4ZZ -0.00001 0.02652 0.00000 -0.00001 0.00862 158 4XY -0.04133 -0.04547 -0.00002 -0.00001 0.00511 159 4XZ 0.00001 0.00001 0.00227 -0.02181 -0.00003 160 4YZ 0.00000 0.00001 -0.01434 0.00022 0.00000 66 67 68 69 70 V V V V V Eigenvalues -- 0.64214 0.66887 0.68193 0.68247 0.69543 1 1 C 1S -0.00136 0.01000 -0.01022 -0.00922 -0.00625 2 2S 0.10312 0.00485 -0.28922 -0.00810 0.24757 3 2PX 0.27904 0.08001 -0.08663 -0.03286 0.13611 4 2PY -0.20583 -0.12843 -0.15064 0.15260 0.02118 5 2PZ 0.09484 0.12298 0.10260 -0.05498 -0.09987 6 3S -0.29253 -0.04304 0.65291 0.37814 -0.53964 7 3PX -1.06091 -0.32915 -0.01064 -0.06952 -0.51962 8 3PY 0.43323 0.33964 0.34446 -0.02904 0.25283 9 3PZ -0.21547 -0.08671 -0.16631 0.21519 0.07542 10 4XX -0.08706 -0.02467 -0.08851 0.02506 0.12065 11 4YY 0.01714 0.01501 0.01857 -0.02350 -0.05984 12 4ZZ 0.07259 0.03189 0.02471 -0.00204 -0.05045 13 4XY 0.00673 0.04937 -0.09532 -0.09556 -0.00272 14 4XZ 0.05313 0.01635 0.04151 0.04402 0.04524 15 4YZ -0.06628 -0.02488 -0.03260 0.05978 0.09744 16 2 H 1S -0.27932 0.10606 -0.44145 -0.19720 0.16388 17 2S -0.05560 -0.11746 0.56128 0.11762 -0.34629 18 3PX 0.00759 0.00086 0.03110 -0.01828 -0.03008 19 3PY -0.01542 -0.01926 -0.00184 0.03719 0.03608 20 3PZ -0.00939 -0.01391 -0.01600 -0.02958 -0.03950 21 3 H 1S 0.30263 0.20263 0.12172 -0.20257 -0.53089 22 2S -0.57905 -0.32431 -0.53178 0.30360 0.75255 23 3PX -0.03132 0.01368 -0.05196 -0.03492 -0.01708 24 3PY 0.01882 0.01720 0.01887 -0.02662 -0.03151 25 3PZ -0.02064 -0.01844 -0.02052 -0.00058 0.01660 26 4 H 1S -0.07419 -0.09273 0.15898 0.31238 0.17360 27 2S 0.88331 0.52772 -0.23811 -0.44982 0.25778 28 3PX -0.05484 -0.01798 -0.00821 0.01262 0.02084 29 3PY 0.00257 0.00135 -0.01831 -0.01806 0.04463 30 3PZ 0.03448 0.01049 0.01654 0.00355 -0.01679 31 5 C 1S 0.00146 0.01000 -0.01019 0.00926 0.00624 32 2S -0.10286 0.00487 -0.28926 0.00943 -0.24715 33 2PX -0.27943 0.07963 -0.08655 0.03329 -0.13586 34 2PY 0.20612 -0.12830 -0.15154 -0.15220 -0.02114 35 2PZ 0.09451 -0.12285 -0.10299 -0.05462 -0.09967 36 3S 0.29130 -0.04288 0.65139 -0.38118 0.53832 37 3PX 1.06226 -0.32790 -0.01002 0.06923 0.51943 38 3PY -0.43335 0.33943 0.34516 0.02810 -0.25297 39 3PZ -0.21511 0.08636 0.16747 0.21476 0.07568 40 4XX 0.08714 -0.02461 -0.08874 -0.02475 -0.12057 41 4YY -0.01708 0.01500 0.01872 0.02342 0.05977 42 4ZZ -0.07255 0.03184 0.02477 0.00201 0.05043 43 4XY -0.00690 0.04931 -0.09490 0.09595 0.00281 44 4XZ 0.05324 -0.01632 -0.04133 0.04417 0.04524 45 4YZ -0.06622 0.02483 0.03292 0.05970 0.09741 46 6 H 1S 0.07541 -0.09262 0.15740 -0.31313 -0.17395 47 2S -0.88461 0.52680 -0.23583 0.45132 -0.25711 48 3PX 0.05492 -0.01793 -0.00830 -0.01261 -0.02084 49 3PY -0.00265 0.00133 -0.01826 0.01815 -0.04457 50 3PZ 0.03453 -0.01047 -0.01654 0.00361 -0.01676 51 7 H 1S -0.30199 0.20240 0.12303 0.20223 0.53063 52 2S 0.57905 -0.32392 -0.53411 -0.30185 -0.75206 53 3PX 0.03129 0.01370 -0.05181 0.03513 0.01713 54 3PY -0.01879 0.01718 0.01902 0.02655 0.03146 55 3PZ -0.02059 0.01843 0.02052 -0.00064 0.01658 56 8 H 1S 0.27964 0.10610 -0.44084 0.19889 -0.16360 57 2S 0.05680 -0.11692 0.56158 -0.11971 0.34596 58 3PX -0.00761 0.00087 0.03122 0.01817 0.03006 59 3PY 0.01544 -0.01923 -0.00203 -0.03718 -0.03606 60 3PZ -0.00944 0.01390 0.01586 -0.02963 -0.03951 61 9 C 1S 0.00006 0.01590 0.01437 -0.00003 -0.00001 62 2S 0.00012 -0.16980 -0.39836 0.00086 0.00023 63 2PX 0.00004 -0.24197 0.00128 -0.00001 -0.00006 64 2PY -0.00053 0.30257 -0.02518 0.00016 0.00009 65 2PZ 0.21422 0.00004 -0.00058 -0.36898 0.14062 66 3S -0.00033 0.17927 0.75987 -0.00162 -0.00015 67 3PX -0.00077 0.58262 0.37756 -0.00063 -0.00014 68 3PY 0.00100 -0.74369 -0.26409 0.00021 -0.00014 69 3PZ -0.87723 -0.00025 0.00046 0.42183 -0.38463 70 4XX -0.00004 0.08497 -0.05188 0.00016 0.00006 71 4YY 0.00009 0.01173 -0.08654 0.00020 0.00003 72 4ZZ 0.00010 -0.08646 0.12995 -0.00034 -0.00008 73 4XY 0.00005 -0.13098 0.04696 -0.00016 0.00001 74 4XZ -0.05011 0.00004 -0.00017 -0.05415 -0.00571 75 4YZ 0.06539 -0.00003 0.00038 0.19911 -0.08739 76 10 H 1S -0.23236 -0.11180 0.25558 -0.50100 0.21968 77 2S -0.19187 0.47141 -0.40178 0.87145 -0.54668 78 3PX 0.01568 -0.01784 0.00985 0.03441 -0.00138 79 3PY -0.00508 0.00839 -0.03411 -0.05006 0.01238 80 3PZ -0.01529 0.01895 -0.04830 0.01881 -0.01475 81 11 H 1S 0.23352 -0.11168 0.25735 0.49983 -0.22009 82 2S 0.19059 0.47178 -0.40437 -0.86936 0.54732 83 3PX -0.01565 -0.01783 0.00968 -0.03446 0.00138 84 3PY 0.00515 0.00838 -0.03392 0.05019 -0.01235 85 3PZ -0.01518 -0.01898 0.04836 0.01857 -0.01481 86 12 H 1S 0.00016 0.55505 -0.39616 0.00089 0.00015 87 2S 0.00122 -1.34595 0.01098 -0.00041 -0.00015 88 3PX -0.00001 0.04797 0.00334 0.00002 -0.00001 89 3PY 0.00000 -0.04484 0.00478 -0.00003 0.00000 90 3PZ -0.05171 0.00000 -0.00011 -0.06092 0.03013 91 13 C 1S 0.00003 0.00689 0.00216 -0.00001 0.00000 92 2S 0.00023 -0.54974 -0.45259 0.00093 0.00027 93 2PX 0.00036 -0.13882 -0.22993 0.00050 0.00010 94 2PY -0.00005 -0.39416 -0.16929 0.00032 0.00004 95 2PZ -0.47217 -0.00002 -0.00055 -0.19875 -0.38667 96 3S 0.00010 1.43258 0.34806 -0.00064 -0.00045 97 3PX -0.00143 0.49780 1.33661 -0.00272 -0.00030 98 3PY -0.00026 0.65807 0.46724 -0.00082 0.00021 99 3PZ 1.42192 0.00030 0.00147 0.54719 1.13693 100 4XX 0.00006 -0.10218 -0.03916 0.00008 0.00001 101 4YY 0.00003 -0.00513 -0.00098 -0.00002 0.00002 102 4ZZ -0.00001 0.10320 -0.00810 0.00004 -0.00001 103 4XY 0.00005 -0.01580 0.02001 -0.00003 -0.00002 104 4XZ -0.03744 -0.00002 0.00001 0.01838 -0.02988 105 4YZ 0.06431 0.00004 -0.00018 -0.07279 -0.01924 106 14 H 1S 0.07014 0.35751 0.00807 -0.19549 -0.09094 107 2S -0.89769 -0.94419 -0.43983 0.06690 -0.49912 108 3PX -0.02995 -0.01254 0.01082 0.00979 -0.01595 109 3PY 0.01476 0.01049 0.01513 -0.01316 0.00681 110 3PZ 0.04086 0.05724 0.01331 0.01827 0.02807 111 15 H 1S -0.06970 0.35755 0.00899 0.19540 0.09083 112 2S 0.89839 -0.94373 -0.43983 -0.06503 0.49942 113 3PX 0.02997 -0.01250 0.01080 -0.00984 0.01595 114 3PY -0.01472 0.01046 0.01517 0.01311 -0.00681 115 3PZ 0.04087 -0.05722 -0.01322 0.01833 0.02810 116 16 N 1S -0.00002 -0.00145 0.00466 -0.00001 0.00000 117 2S 0.00033 0.12835 0.00104 -0.00001 -0.00008 118 2PX 0.00024 -0.07824 0.00320 0.00004 0.00011 119 2PY 0.00005 -0.05489 -0.00823 0.00001 0.00016 120 2PZ 0.03025 0.00004 -0.00045 -0.20416 -0.03761 121 3S 0.00011 -0.37948 -0.71096 0.00150 0.00045 122 3PX -0.00057 0.23450 0.10401 -0.00032 -0.00038 123 3PY -0.00014 0.03808 -0.08856 0.00016 -0.00047 124 3PZ -0.11827 -0.00009 0.00113 0.52195 0.02586 125 4XX 0.00008 -0.02825 -0.02478 0.00004 0.00002 126 4YY 0.00001 0.04951 0.00001 0.00004 0.00000 127 4ZZ 0.00004 0.01949 0.00005 -0.00003 -0.00005 128 4XY 0.00001 0.00740 0.01825 -0.00003 0.00000 129 4XZ -0.00604 -0.00003 -0.00005 -0.02772 -0.00528 130 4YZ 0.00113 -0.00001 0.00009 0.03798 0.01714 131 17 C 1S 0.00000 -0.02331 0.00915 -0.00002 0.00000 132 2S 0.00065 -0.06297 0.03040 0.00002 -0.00012 133 2PX 0.00033 -0.09787 0.10321 -0.00017 -0.00006 134 2PY 0.00013 -0.19647 -0.33989 0.00073 0.00007 135 2PZ -0.26567 -0.00007 0.00016 0.08183 -0.25598 136 3S -0.00161 0.36286 0.39083 -0.00091 0.00004 137 3PX -0.00107 0.03922 0.65934 -0.00145 0.00003 138 3PY -0.00080 0.38610 1.29210 -0.00279 -0.00030 139 3PZ 0.29296 0.00006 -0.00121 -0.45399 0.22415 140 4XX 0.00001 -0.00622 0.05744 -0.00011 -0.00002 141 4YY 0.00005 -0.03210 -0.00609 0.00002 0.00001 142 4ZZ 0.00000 0.03000 -0.02844 0.00005 -0.00001 143 4XY 0.00003 -0.06868 -0.00664 0.00002 -0.00002 144 4XZ -0.05196 0.00000 0.00009 0.03674 -0.00730 145 4YZ 0.02375 0.00002 0.00003 0.02799 -0.00374 146 18 N 1S 0.00000 0.01181 -0.01016 0.00002 0.00000 147 2S 0.00001 -0.02126 0.04796 -0.00009 -0.00006 148 2PX 0.00029 -0.31590 0.01402 0.00000 0.00001 149 2PY -0.00022 0.16232 0.16334 -0.00040 -0.00003 150 2PZ 0.32942 0.00017 -0.00034 -0.26922 0.37788 151 3S -0.00038 -0.03989 0.67103 -0.00141 0.00000 152 3PX -0.00037 0.32177 0.21075 -0.00046 -0.00004 153 3PY 0.00038 -0.37099 -0.36321 0.00086 0.00013 154 3PZ -0.46039 -0.00020 0.00084 0.51066 -0.49162 155 4XX -0.00001 0.03483 0.00930 -0.00002 -0.00001 156 4YY -0.00002 0.01299 -0.00614 0.00001 0.00000 157 4ZZ 0.00000 -0.00420 -0.02151 0.00005 0.00000 158 4XY -0.00003 0.03120 -0.00292 0.00000 -0.00001 159 4XZ -0.01945 -0.00001 -0.00004 -0.02078 -0.01217 160 4YZ 0.00325 -0.00001 -0.00003 -0.00414 -0.01134 71 72 73 74 75 V V V V V Eigenvalues -- 0.71480 0.72659 0.73274 0.74519 0.77620 1 1 C 1S -0.01165 0.00382 -0.00549 -0.00747 0.01901 2 2S 0.34136 -0.13876 0.06498 -0.53007 -0.84690 3 2PX 0.27533 -0.41721 -0.07001 0.03265 0.10121 4 2PY -0.17963 0.06529 0.27516 0.04102 0.17003 5 2PZ 0.04450 0.05168 -0.27282 0.09292 0.30163 6 3S -0.43945 0.39550 -0.13877 1.54920 2.05334 7 3PX -0.25883 0.88125 -0.04771 0.06390 -0.35785 8 3PY 0.27021 -0.10004 -0.55461 -0.16621 -0.38143 9 3PZ 0.24325 -0.09138 0.55775 0.05585 -0.76355 10 4XX -0.06151 -0.02313 0.07438 -0.02027 0.07079 11 4YY 0.05436 0.02484 0.01712 0.00876 -0.01305 12 4ZZ 0.02855 -0.00114 -0.09461 -0.02053 -0.07703 13 4XY 0.09724 -0.14481 -0.02878 0.08284 0.01219 14 4XZ -0.07168 -0.00532 0.04800 -0.02706 0.02215 15 4YZ 0.03736 -0.00681 0.08785 0.01261 -0.05203 16 2 H 1S 0.05077 -0.34727 0.08039 0.21401 0.42693 17 2S -0.05218 0.92100 -0.37301 -0.71215 -1.27323 18 3PX 0.01644 0.02793 -0.01265 -0.01728 -0.06221 19 3PY -0.03451 0.02182 0.00898 -0.02129 -0.00924 20 3PZ 0.02203 -0.01220 -0.02273 0.01280 0.00549 21 3 H 1S -0.01771 0.05090 -0.48847 0.01275 0.21414 22 2S 0.15865 -0.17976 1.21093 -0.22106 -0.81056 23 3PX 0.04206 -0.02083 -0.01723 0.03114 -0.00311 24 3PY 0.00149 0.00844 -0.03768 0.01253 0.04114 25 3PZ 0.00817 -0.00737 0.03638 -0.00924 -0.03327 26 4 H 1S -0.37018 0.42722 0.19149 -0.20022 0.38179 27 2S 0.71953 -1.16856 -0.49297 -0.13490 -0.79867 28 3PX -0.05418 0.03510 0.02344 -0.00289 0.04230 29 3PY 0.01083 -0.03694 -0.00571 -0.01672 -0.01888 30 3PZ -0.03888 0.01712 0.01126 -0.01759 0.01914 31 5 C 1S -0.01166 -0.00383 -0.00548 -0.00746 -0.01897 32 2S 0.34138 0.13914 0.06504 -0.53012 0.84531 33 2PX 0.27518 0.41711 -0.07040 0.03270 -0.10092 34 2PY -0.17964 -0.06528 0.27513 0.04103 -0.16930 35 2PZ -0.04440 0.05196 0.27278 -0.09292 0.30135 36 3S -0.43935 -0.39623 -0.13930 1.54925 -2.04948 37 3PX -0.25826 -0.88106 -0.04686 0.06385 0.35741 38 3PY 0.27029 0.10000 -0.55496 -0.16658 0.37981 39 3PZ -0.24333 -0.09203 -0.55756 -0.05581 -0.76288 40 4XX -0.06152 0.02316 0.07435 -0.02031 -0.07068 41 4YY 0.05432 -0.02481 0.01715 0.00877 0.01299 42 4ZZ 0.02861 0.00111 -0.09462 -0.02051 0.07696 43 4XY 0.09725 0.14483 -0.02881 0.08287 -0.01208 44 4XZ 0.07165 -0.00534 -0.04791 0.02706 0.02216 45 4YZ -0.03737 -0.00682 -0.08782 -0.01255 -0.05194 46 6 H 1S -0.37013 -0.42729 0.19154 -0.20031 -0.38135 47 2S 0.71924 1.16864 -0.49345 -0.13492 0.79723 48 3PX -0.05417 -0.03511 0.02344 -0.00291 -0.04222 49 3PY 0.01085 0.03694 -0.00573 -0.01674 0.01885 50 3PZ 0.03887 0.01711 -0.01127 0.01758 0.01912 51 7 H 1S -0.01777 -0.05115 -0.48830 0.01295 -0.21367 52 2S 0.15861 0.18046 1.21079 -0.22116 0.80957 53 3PX 0.04207 0.02083 -0.01720 0.03115 0.00316 54 3PY 0.00147 -0.00846 -0.03766 0.01254 -0.04110 55 3PZ -0.00815 -0.00739 -0.03639 0.00924 -0.03322 56 8 H 1S 0.05076 0.34731 0.08021 0.21402 -0.42597 57 2S -0.05186 -0.92092 -0.37239 -0.71243 1.27059 58 3PX 0.01646 -0.02791 -0.01262 -0.01728 0.06207 59 3PY -0.03450 -0.02182 0.00899 -0.02130 0.00919 60 3PZ -0.02202 -0.01219 0.02270 -0.01283 0.00547 61 9 C 1S -0.00951 0.00000 -0.00704 0.00343 -0.00002 62 2S 0.30219 -0.00004 -0.22569 -1.21428 0.00061 63 2PX 0.28419 -0.00003 0.12141 -0.19938 0.00019 64 2PY -0.36556 -0.00006 -0.22227 -0.31881 0.00007 65 2PZ 0.00011 0.35256 -0.00011 -0.00005 0.07795 66 3S -0.56129 0.00001 0.30249 2.85372 -0.00130 67 3PX -0.48839 0.00004 -0.18754 0.50230 -0.00055 68 3PY 0.39864 0.00022 0.68996 0.65010 -0.00049 69 3PZ -0.00024 -0.75405 0.00000 0.00014 -0.20952 70 4XX 0.00060 0.00000 -0.08316 -0.09810 0.00003 71 4YY -0.09979 -0.00001 0.01743 -0.03784 -0.00003 72 4ZZ 0.10881 0.00000 0.02340 0.05516 0.00002 73 4XY 0.08410 0.00000 0.01313 -0.04258 0.00010 74 4XZ -0.00003 -0.02380 -0.00005 -0.00003 0.02882 75 4YZ 0.00006 -0.09413 0.00007 0.00001 0.03370 76 10 H 1S 0.06695 0.26368 0.07944 0.31326 -0.09268 77 2S -0.11200 -0.79213 -0.46257 -1.19610 0.06280 78 3PX 0.00829 -0.00650 -0.00613 -0.01224 -0.00071 79 3PY -0.03075 0.01922 0.01049 0.02427 0.00117 80 3PZ -0.02975 -0.02812 -0.01268 -0.06070 -0.00347 81 11 H 1S 0.06705 -0.26369 0.07979 0.31325 0.09242 82 2S -0.11202 0.79195 -0.46312 -1.19622 -0.06165 83 3PX 0.00827 0.00650 -0.00616 -0.01227 0.00075 84 3PY -0.03074 -0.01921 0.01052 0.02429 -0.00122 85 3PZ 0.02976 -0.02811 0.01270 0.06069 -0.00351 86 12 H 1S -0.40012 0.00005 -0.15558 0.17970 -0.00048 87 2S 0.97396 0.00012 0.55453 -0.69648 0.00098 88 3PX -0.01633 -0.00001 -0.02209 0.02855 -0.00001 89 3PY 0.07308 0.00000 0.01016 -0.02358 0.00006 90 3PZ -0.00002 0.00708 -0.00003 0.00001 0.00735 91 13 C 1S 0.02011 -0.00001 -0.01398 -0.00430 0.00000 92 2S -0.16222 -0.00014 -0.59752 -0.01778 0.00022 93 2PX -0.07700 -0.00006 -0.08179 -0.02306 -0.00013 94 2PY -0.08894 -0.00023 -0.43237 0.12524 0.00014 95 2PZ 0.00005 -0.26802 0.00013 -0.00008 -0.04772 96 3S -0.24326 0.00080 2.27646 -0.22785 -0.00097 97 3PX -0.55653 -0.00027 -0.21490 -0.49039 0.00058 98 3PY 0.53811 0.00035 0.70243 -0.15849 -0.00021 99 3PZ -0.00014 0.45413 -0.00040 0.00009 0.33088 100 4XX -0.07148 -0.00003 -0.07278 0.03284 -0.00003 101 4YY -0.03052 0.00004 0.01796 -0.05204 0.00004 102 4ZZ 0.08949 -0.00001 0.03118 -0.00879 0.00000 103 4XY 0.08222 0.00000 -0.02296 0.00213 0.00000 104 4XZ -0.00004 0.02664 0.00003 0.00001 -0.02969 105 4YZ 0.00001 0.10855 -0.00002 0.00001 -0.01895 106 14 H 1S 0.22265 0.29689 0.20753 -0.15356 -0.03873 107 2S -0.39471 -0.71665 -0.95243 0.35961 -0.12939 108 3PX 0.02163 0.01830 0.00169 -0.00429 -0.00916 109 3PY -0.01353 0.01201 0.02368 -0.01465 -0.00609 110 3PZ 0.02888 0.02037 0.03447 -0.00788 0.01124 111 15 H 1S 0.22280 -0.29669 0.20766 -0.15355 0.03867 112 2S -0.39492 0.71598 -0.95291 0.35964 0.12993 113 3PX 0.02165 -0.01830 0.00167 -0.00430 0.00917 114 3PY -0.01353 -0.01199 0.02368 -0.01465 0.00609 115 3PZ -0.02888 0.02035 -0.03449 0.00788 0.01127 116 16 N 1S -0.00154 0.00000 0.00181 0.00459 0.00000 117 2S -0.02621 0.00000 -0.02236 -0.02071 0.00006 118 2PX 0.26157 -0.00004 -0.17512 -0.01497 0.00009 119 2PY -0.32199 -0.00006 -0.02985 -0.20327 0.00008 120 2PZ 0.00011 -0.03441 -0.00016 -0.00002 0.08492 121 3S 0.23645 0.00007 -0.05698 -0.35277 -0.00028 122 3PX -0.79527 0.00004 0.47956 -0.10740 -0.00028 123 3PY 0.99808 0.00015 0.05519 0.74465 -0.00022 124 3PZ -0.00032 0.15044 0.00056 0.00006 -0.29911 125 4XX -0.03326 -0.00004 0.03406 -0.03995 0.00008 126 4YY -0.04278 -0.00003 -0.12413 -0.00864 -0.00004 127 4ZZ 0.06873 0.00007 0.07834 0.03148 -0.00003 128 4XY 0.06437 0.00000 -0.05079 -0.03096 0.00003 129 4XZ -0.00004 0.13743 -0.00005 -0.00001 -0.04819 130 4YZ 0.00002 -0.01256 0.00004 0.00000 -0.05478 131 17 C 1S 0.00285 -0.00001 -0.01881 0.00963 -0.00001 132 2S 0.07641 0.00003 -0.08270 -0.23755 -0.00044 133 2PX 0.01003 -0.00014 -0.13094 -0.02360 0.00001 134 2PY 0.00157 -0.00003 -0.02009 0.22710 -0.00002 135 2PZ -0.00002 -0.06794 0.00002 -0.00008 0.02946 136 3S -0.19820 0.00009 0.05932 0.19893 0.00103 137 3PX -0.14275 -0.00040 -0.41078 -0.24873 0.00010 138 3PY -0.10900 -0.00037 -0.52296 -0.69502 0.00034 139 3PZ 0.00004 0.09396 0.00019 0.00021 -0.16451 140 4XX 0.03179 -0.00002 -0.04341 -0.01583 0.00003 141 4YY 0.00169 -0.00001 -0.00339 -0.01989 -0.00007 142 4ZZ -0.00234 0.00004 0.01850 0.00771 -0.00001 143 4XY -0.03309 -0.00003 -0.03957 0.03791 -0.00002 144 4XZ 0.00001 -0.01882 -0.00001 -0.00001 0.02243 145 4YZ 0.00001 -0.01648 0.00001 0.00001 -0.03925 146 18 N 1S 0.00163 0.00002 0.01436 -0.00274 0.00000 147 2S -0.01146 0.00004 -0.04477 -0.02033 -0.00013 148 2PX -0.01555 -0.00016 -0.18898 0.05595 -0.00015 149 2PY -0.01223 -0.00005 -0.00964 0.07668 0.00030 150 2PZ 0.00004 -0.08246 0.00003 -0.00002 0.16313 151 3S -0.05903 -0.00060 -0.47952 -0.34593 0.00009 152 3PX 0.00440 -0.00006 0.02087 -0.12632 0.00030 153 3PY -0.01424 -0.00006 -0.00298 0.03576 -0.00047 154 3PZ -0.00004 0.07150 -0.00008 -0.00001 -0.16550 155 4XX -0.00132 0.00004 0.02777 -0.04478 -0.00007 156 4YY 0.00532 0.00001 0.00403 -0.00194 0.00001 157 4ZZ -0.00730 0.00001 0.00414 0.02800 0.00002 158 4XY 0.00376 0.00003 0.01489 -0.01931 -0.00001 159 4XZ 0.00000 -0.01015 0.00000 0.00000 0.02168 160 4YZ -0.00001 0.00746 0.00001 0.00001 -0.02824 76 77 78 79 80 V V V V V Eigenvalues -- 0.77833 0.80154 0.81858 0.82387 0.99764 1 1 C 1S 0.00936 -0.02297 -0.00805 -0.00689 0.00965 2 2S -0.72528 -0.18907 -0.45200 -0.16602 0.23676 3 2PX 0.01265 -0.19983 0.10201 0.02691 -0.08709 4 2PY 0.22352 -0.17122 0.04370 0.18259 0.10287 5 2PZ 0.22815 0.10657 -0.03901 0.05762 0.00401 6 3S 2.14918 0.87140 0.94479 1.25252 -0.36728 7 3PX -0.15774 0.23277 -0.16021 0.27948 0.14422 8 3PY -0.57636 0.26526 -0.08029 0.13923 -0.13475 9 3PZ -0.18687 0.06193 -0.07610 0.24640 0.05634 10 4XX -0.01881 -0.10801 0.02707 0.00025 0.07514 11 4YY 0.03839 0.06036 -0.04435 -0.02981 -0.20391 12 4ZZ -0.02709 0.01132 -0.02742 0.04817 0.16030 13 4XY 0.01853 -0.03264 0.00423 -0.00331 -0.02920 14 4XZ 0.00954 0.03851 -0.02665 -0.04243 0.00029 15 4YZ -0.03342 0.00772 -0.00386 0.07857 -0.01170 16 2 H 1S 0.23392 -0.34082 0.06708 0.08074 0.04875 17 2S -0.98622 0.33341 -0.39918 -0.02963 0.05472 18 3PX -0.03414 0.03600 -0.01996 -0.00551 -0.03760 19 3PY -0.03187 -0.00476 0.00080 -0.02483 0.06764 20 3PZ -0.00257 -0.01907 0.00624 -0.00039 -0.00013 21 3 H 1S 0.27833 0.00877 -0.08541 -0.07603 0.01170 22 2S -0.60615 -0.34430 -0.14349 -0.12817 0.14384 23 3PX 0.00740 -0.01192 0.01233 0.01172 0.00972 24 3PY 0.03955 0.02769 -0.00332 -0.02583 -0.07075 25 3PZ -0.01860 0.00068 -0.00321 -0.01495 -0.03572 26 4 H 1S 0.18662 -0.10382 -0.00643 -0.08297 0.05679 27 2S -0.76260 -0.12441 -0.19702 -0.26393 -0.05670 28 3PX 0.02257 -0.02634 0.01424 0.02179 0.04994 29 3PY -0.04014 -0.02973 0.00959 0.00754 0.03771 30 3PZ 0.01006 0.00758 -0.00563 -0.02860 0.00191 31 5 C 1S 0.00940 -0.02299 -0.00804 0.00688 0.00966 32 2S -0.72692 -0.18819 -0.45237 0.16637 0.23695 33 2PX 0.01288 -0.19999 0.10215 -0.02708 -0.08709 34 2PY 0.22383 -0.17129 0.04368 -0.18291 0.10282 35 2PZ -0.22870 -0.10635 0.03888 0.05757 -0.00401 36 3S 2.15289 0.86993 0.94522 -1.25317 -0.36804 37 3PX -0.15842 0.23375 -0.16087 -0.27905 0.14436 38 3PY -0.57763 0.26576 -0.08050 -0.13855 -0.13492 39 3PZ 0.18829 -0.06287 0.07675 0.24624 -0.05626 40 4XX -0.01869 -0.10809 0.02713 -0.00034 0.07514 41 4YY 0.03840 0.06036 -0.04434 0.02992 -0.20390 42 4ZZ -0.02727 0.01146 -0.02750 -0.04818 0.16032 43 4XY 0.01858 -0.03269 0.00428 0.00327 -0.02927 44 4XZ -0.00953 -0.03847 0.02661 -0.04241 -0.00019 45 4YZ 0.03357 -0.00784 0.00393 0.07857 0.01178 46 6 H 1S 0.18722 -0.10426 -0.00623 0.08273 0.05674 47 2S -0.76421 -0.12393 -0.19704 0.26432 -0.05663 48 3PX 0.02264 -0.02636 0.01425 -0.02184 0.04993 49 3PY -0.04020 -0.02971 0.00959 -0.00755 0.03770 50 3PZ -0.01009 -0.00754 0.00561 -0.02860 -0.00188 51 7 H 1S 0.27891 0.00858 -0.08529 0.07612 0.01180 52 2S -0.60759 -0.34363 -0.14390 0.12788 0.14393 53 3PX 0.00742 -0.01190 0.01231 -0.01171 0.00975 54 3PY 0.03964 0.02763 -0.00327 0.02586 -0.07076 55 3PZ 0.01865 -0.00070 0.00322 -0.01497 0.03574 56 8 H 1S 0.23477 -0.34132 0.06745 -0.08112 0.04871 57 2S -0.98897 0.33514 -0.40025 0.03069 0.05493 58 3PX -0.03427 0.03606 -0.02000 0.00557 -0.03761 59 3PY -0.03189 -0.00475 0.00080 0.02482 0.06766 60 3PZ 0.00252 0.01908 -0.00624 -0.00038 0.00005 61 9 C 1S -0.01851 -0.01062 -0.01539 0.00000 0.00964 62 2S 0.59088 -0.01590 0.10212 -0.00013 0.15516 63 2PX 0.32648 0.21787 0.12604 0.00003 0.04684 64 2PY 0.06409 0.01803 0.03351 -0.00002 -0.03877 65 2PZ -0.00007 0.00021 -0.00006 -0.29709 -0.00001 66 3S -1.86263 -0.75018 -0.17419 0.00029 -0.63466 67 3PX -0.49333 -0.18648 -0.54500 0.00002 0.21437 68 3PY -0.18355 0.51327 0.01959 0.00015 -0.07898 69 3PZ 0.00011 -0.00029 -0.00009 0.14874 0.00009 70 4XX -0.01110 -0.05608 0.02534 0.00004 0.13545 71 4YY -0.04378 0.03739 0.03531 0.00002 -0.24175 72 4ZZ 0.03766 -0.03977 -0.07754 -0.00008 0.11591 73 4XY 0.05000 -0.06511 0.02190 -0.00005 -0.09081 74 4XZ -0.00007 0.00009 -0.00004 -0.15108 0.00005 75 4YZ 0.00000 -0.00003 0.00000 0.06383 0.00004 76 10 H 1S -0.17358 -0.19410 -0.22052 -0.16925 0.09077 77 2S 0.60017 0.16434 0.31923 0.26740 0.08778 78 3PX 0.00196 -0.01983 0.00851 0.05388 -0.00321 79 3PY -0.03341 0.01015 0.01553 -0.01459 -0.06894 80 3PZ 0.02011 0.02218 0.02858 0.02451 -0.05351 81 11 H 1S -0.17370 -0.19413 -0.22050 0.16919 0.09076 82 2S 0.60027 0.16453 0.31928 -0.26755 0.08773 83 3PX 0.00195 -0.01977 0.00849 -0.05389 -0.00320 84 3PY -0.03340 0.01014 0.01554 0.01461 -0.06893 85 3PZ -0.02009 -0.02222 -0.02857 0.02448 0.05353 86 12 H 1S -0.42217 0.13495 -0.02581 0.00014 -0.07707 87 2S 1.06944 0.23046 0.30309 -0.00022 0.01968 88 3PX -0.02334 -0.02879 -0.01556 0.00001 0.03272 89 3PY 0.05477 -0.00634 0.00725 -0.00002 0.05913 90 3PZ -0.00003 0.00003 -0.00003 -0.06661 0.00001 91 13 C 1S -0.01385 -0.01860 0.02123 -0.00001 0.01133 92 2S 0.08755 -0.51339 -0.82556 0.00015 -0.05229 93 2PX -0.15315 0.25635 0.48065 -0.00004 0.02137 94 2PY -0.07163 -0.17288 0.09930 0.00004 -0.10012 95 2PZ 0.00000 -0.00004 0.00000 0.18241 0.00003 96 3S 0.13887 2.18965 1.70141 0.00018 -1.04974 97 3PX -0.33260 -2.02318 -0.81048 -0.00049 0.66623 98 3PY 0.00484 0.17741 -0.07606 -0.00043 0.43048 99 3PZ -0.00035 0.00059 -0.00047 -1.65659 -0.00037 100 4XX -0.01959 0.02562 -0.01733 0.00002 0.16674 101 4YY -0.00807 -0.08733 -0.02606 0.00007 -0.32397 102 4ZZ 0.02533 0.03185 0.00311 -0.00008 0.14778 103 4XY -0.02565 -0.03745 0.04629 0.00004 -0.07642 104 4XZ 0.00007 -0.00004 0.00003 0.15031 0.00019 105 4YZ 0.00005 -0.00004 0.00009 0.17007 0.00012 106 14 H 1S -0.02316 0.01862 0.17100 0.38605 0.09908 107 2S 0.02994 -0.33872 -0.51572 0.20015 -0.14331 108 3PX -0.00060 -0.01067 0.00292 0.03689 -0.02220 109 3PY -0.00330 -0.00360 0.00467 0.01173 -0.07179 110 3PZ -0.00195 0.02658 0.02734 -0.03454 0.06774 111 15 H 1S -0.02338 0.01888 0.17064 -0.38621 0.09899 112 2S 0.02998 -0.33846 -0.51559 -0.19984 -0.14343 113 3PX -0.00065 -0.01066 0.00288 -0.03688 -0.02229 114 3PY -0.00331 -0.00361 0.00464 -0.01174 -0.07181 115 3PZ 0.00194 -0.02655 -0.02736 -0.03451 -0.06771 116 16 N 1S 0.00237 0.00420 -0.00135 0.00000 0.00453 117 2S 0.02203 -0.15019 -0.07095 0.00000 0.12084 118 2PX -0.10189 -0.20604 0.07329 0.00009 -0.12271 119 2PY -0.19074 -0.27527 0.09684 -0.00013 -0.07257 120 2PZ -0.00018 0.00022 -0.00014 -0.42119 -0.00004 121 3S -0.07769 0.27132 -0.26580 -0.00002 0.10869 122 3PX 0.25195 0.67675 -0.18394 -0.00035 0.34244 123 3PY 0.70068 1.08420 -0.22164 0.00048 0.23531 124 3PZ 0.00068 -0.00083 0.00059 1.78051 0.00030 125 4XX 0.01165 -0.06655 0.00014 -0.00004 -0.18690 126 4YY -0.02396 -0.01025 -0.01045 0.00002 0.39769 127 4ZZ 0.02541 0.02737 -0.04813 0.00003 -0.13500 128 4XY -0.01791 -0.05746 0.03117 -0.00001 0.04701 129 4XZ 0.00005 -0.00009 0.00008 0.09604 -0.00011 130 4YZ 0.00008 -0.00007 0.00004 0.08610 -0.00002 131 17 C 1S -0.01642 0.00538 0.03975 0.00000 -0.00534 132 2S -0.23862 0.37760 -0.09008 0.00039 -0.60256 133 2PX -0.21827 -0.11437 0.57561 -0.00013 -0.13393 134 2PY 0.05949 0.32766 0.16770 -0.00003 0.04539 135 2PZ -0.00015 -0.00003 -0.00014 -0.27553 -0.00005 136 3S 0.61846 -2.17419 -1.17742 -0.00079 1.60102 137 3PX -0.44746 -0.56291 -0.26114 -0.00042 1.40343 138 3PY -0.68340 -1.59746 0.15986 -0.00017 0.24074 139 3PZ 0.00060 0.00005 0.00045 1.29119 0.00018 140 4XX -0.04857 -0.11196 0.08632 -0.00003 -0.13406 141 4YY -0.02299 0.08798 -0.04050 0.00001 0.02378 142 4ZZ 0.04397 0.05802 -0.06883 0.00007 0.02351 143 4XY -0.01119 0.02717 0.03866 -0.00006 0.16673 144 4XZ -0.00005 0.00005 -0.00005 -0.15120 -0.00012 145 4YZ 0.00004 -0.00002 -0.00002 -0.08451 -0.00005 146 18 N 1S 0.02048 -0.00035 -0.04835 0.00001 -0.00808 147 2S -0.07217 -0.06407 0.09536 -0.00001 0.17537 148 2PX -0.24774 0.17797 0.49517 -0.00010 0.13504 149 2PY 0.02986 -0.34297 0.42660 -0.00019 0.06835 150 2PZ -0.00010 0.00013 -0.00004 0.23977 -0.00001 151 3S -0.75188 -0.06595 0.65540 -0.00029 0.23413 152 3PX -0.03068 -0.35540 0.09313 -0.00010 -0.23392 153 3PY -0.10225 0.88129 -0.29423 0.00011 0.17008 154 3PZ -0.00001 -0.00015 -0.00016 -0.85844 -0.00018 155 4XX 0.00881 0.04800 -0.14107 0.00006 0.05095 156 4YY 0.00689 -0.05399 -0.00534 0.00001 -0.05424 157 4ZZ 0.02488 -0.02487 0.02760 -0.00003 0.04746 158 4XY 0.02298 -0.01178 -0.08686 0.00005 -0.05558 159 4XZ -0.00002 0.00001 0.00002 0.07371 0.00005 160 4YZ 0.00005 -0.00003 0.00003 0.03700 0.00004 81 82 83 84 85 V V V V V Eigenvalues -- 1.02747 1.09780 1.24657 1.25278 1.26103 1 1 C 1S -0.00071 0.03569 0.10602 0.00838 0.03470 2 2S -0.01930 0.65227 1.40329 0.09274 0.44725 3 2PX 0.06781 -0.15237 -0.00245 0.16866 0.09195 4 2PY 0.00870 0.08032 -0.02716 0.02330 0.06408 5 2PZ 0.00337 0.07142 0.18226 0.00828 0.00679 6 3S 0.00880 -1.45414 -3.92793 -0.27378 -1.22443 7 3PX -0.02812 0.28330 0.03735 -0.58450 -0.39133 8 3PY -0.08557 -0.40935 -0.10088 -0.07745 -0.33343 9 3PZ -0.03142 0.03574 -0.91642 -0.05912 -0.09380 10 4XX 0.00913 -0.05044 0.03468 -0.00153 0.01238 11 4YY -0.00778 0.20229 0.06097 0.04978 0.01462 12 4ZZ -0.00573 -0.07966 0.05697 -0.03380 0.01636 13 4XY -0.04809 0.02819 -0.01619 -0.01488 0.03287 14 4XZ -0.27430 0.00746 0.02002 -0.17418 0.12347 15 4YZ 0.02272 0.03733 -0.00578 0.02188 -0.00218 16 2 H 1S 0.08068 0.06059 0.39705 -0.01855 0.02282 17 2S -0.11455 0.25723 0.58741 -0.30956 -0.12287 18 3PX -0.01359 0.03698 -0.00808 -0.02245 -0.01611 19 3PY 0.00109 -0.03813 -0.00226 0.02069 0.01605 20 3PZ 0.08415 0.01280 -0.06205 0.09660 -0.01464 21 3 H 1S 0.00656 0.25314 0.30734 0.04767 0.18103 22 2S 0.02440 0.35907 0.14924 0.05950 0.23120 23 3PX 0.09315 0.03029 -0.00841 0.00484 -0.06075 24 3PY -0.01552 0.01437 0.02399 0.00301 -0.01835 25 3PZ -0.00487 0.00377 0.00241 0.00071 -0.01762 26 4 H 1S -0.03006 0.07026 0.38971 0.09001 0.18441 27 2S -0.04551 -0.05370 0.51089 0.23605 0.20869 28 3PX -0.00178 -0.03845 0.00087 -0.04473 -0.02875 29 3PY 0.01149 -0.05502 0.00302 -0.03978 -0.03611 30 3PZ -0.08054 0.02305 -0.03603 -0.09057 0.03365 31 5 C 1S 0.00069 0.03565 -0.10609 0.00821 0.03476 32 2S 0.01912 0.65186 -1.40403 0.09046 0.44806 33 2PX -0.06785 -0.15237 0.00216 0.16868 0.09089 34 2PY -0.00864 0.08022 0.02706 0.02338 0.06499 35 2PZ 0.00335 -0.07134 0.18226 -0.00794 -0.00650 36 3S -0.00820 -1.45339 3.93030 -0.26730 -1.22541 37 3PX 0.02822 0.28343 -0.03651 -0.58464 -0.38739 38 3PY 0.08557 -0.40942 0.10127 -0.07733 -0.33594 39 3PZ -0.03140 -0.03597 -0.91680 0.05744 0.09212 40 4XX -0.00895 -0.05049 -0.03470 -0.00164 0.01306 41 4YY 0.00763 0.20231 -0.06115 0.04960 0.01281 42 4ZZ 0.00567 -0.07969 -0.05686 -0.03374 0.01759 43 4XY 0.04803 0.02820 0.01626 -0.01480 0.03315 44 4XZ -0.27429 -0.00742 0.01966 0.17420 -0.12620 45 4YZ 0.02276 -0.03733 -0.00574 -0.02191 0.00259 46 6 H 1S 0.03005 0.07003 -0.38988 0.08939 0.18418 47 2S 0.04536 -0.05380 -0.51124 0.23521 0.20650 48 3PX 0.00184 -0.03848 -0.00079 -0.04474 -0.02808 49 3PY -0.01147 -0.05506 -0.00297 -0.03975 -0.03559 50 3PZ -0.08052 -0.02306 -0.03616 0.09050 -0.03503 51 7 H 1S -0.00664 0.25313 -0.30765 0.04718 0.18146 52 2S -0.02450 0.35904 -0.14955 0.05929 0.23251 53 3PX -0.09313 0.03030 0.00836 0.00486 -0.06136 54 3PY 0.01549 0.01437 -0.02399 0.00294 -0.01912 55 3PZ -0.00488 -0.00378 0.00242 -0.00068 0.01810 56 8 H 1S -0.08064 0.06026 -0.39724 -0.01915 0.02315 57 2S 0.11439 0.25745 -0.58737 -0.31070 -0.12157 58 3PX 0.01354 0.03699 0.00809 -0.02241 -0.01605 59 3PY -0.00104 -0.03813 0.00230 0.02070 0.01608 60 3PZ 0.08414 -0.01283 -0.06188 -0.09672 0.01550 61 9 C 1S 0.00001 0.01441 0.00002 -0.05290 -0.11939 62 2S 0.00021 0.17297 0.00024 -0.65063 -1.55406 63 2PX 0.00003 -0.06136 0.00011 -0.03474 0.21431 64 2PY -0.00005 0.13357 -0.00018 0.13597 0.01803 65 2PZ -0.04240 -0.00003 0.14534 0.00010 0.00030 66 3S -0.00063 -0.72126 -0.00105 2.01500 4.14610 67 3PX 0.00005 0.50843 -0.00003 -0.16997 -0.93129 68 3PY 0.00007 -0.34690 0.00082 -0.66663 -0.15481 69 3PZ -0.07804 -0.00002 -0.52510 -0.00036 -0.00095 70 4XX 0.00013 -0.10577 0.00021 -0.23181 0.00293 71 4YY -0.00004 0.12350 -0.00031 0.31135 -0.18432 72 4ZZ -0.00005 -0.00891 0.00011 -0.14759 0.01325 73 4XY -0.00005 0.01691 -0.00013 0.11311 -0.06553 74 4XZ -0.26538 -0.00011 -0.08077 -0.00008 0.00049 75 4YZ -0.03069 -0.00003 -0.01634 -0.00004 0.00004 76 10 H 1S -0.04838 0.10190 -0.11007 -0.17247 -0.44894 77 2S -0.05405 0.12317 -0.21271 -0.07478 -0.47430 78 3PX 0.07647 0.01158 -0.00242 0.04226 -0.06193 79 3PY -0.01785 0.00895 -0.02994 0.05832 -0.03684 80 3PZ 0.00463 0.01795 -0.02934 0.05817 -0.02361 81 11 H 1S 0.04848 0.10195 0.11014 -0.17229 -0.44878 82 2S 0.05422 0.12336 0.21247 -0.07448 -0.47366 83 3PX -0.07648 0.01154 0.00229 0.04230 -0.06150 84 3PY 0.01783 0.00895 0.02985 0.05836 -0.03668 85 3PZ 0.00462 -0.01794 -0.02925 -0.05822 0.02341 86 12 H 1S 0.00001 -0.03401 0.00018 -0.22807 -0.39178 87 2S 0.00014 -0.19230 0.00046 -0.40280 -0.23170 88 3PX 0.00002 -0.02990 0.00010 -0.09966 0.01591 89 3PY 0.00001 -0.05556 0.00014 -0.13879 0.04658 90 3PZ -0.08382 -0.00003 -0.06897 -0.00006 0.00010 91 13 C 1S -0.00001 -0.00087 0.00006 0.03246 0.06899 92 2S -0.00010 -0.32182 0.00070 0.44590 0.80417 93 2PX -0.00004 0.05920 0.00010 -0.03884 0.20607 94 2PY -0.00012 0.09932 0.00011 -0.13167 0.13187 95 2PZ -0.06462 0.00003 0.19943 0.00017 -0.00068 96 3S 0.00034 -1.55965 -0.00192 -0.97027 -2.61484 97 3PX -0.00005 1.91654 -0.00075 0.19944 -0.82371 98 3PY 0.00033 0.39123 -0.00036 0.39066 -0.20598 99 3PZ 0.53036 -0.00042 -0.67784 -0.00045 0.00381 100 4XX 0.00008 -0.11247 -0.00016 0.24209 -0.02826 101 4YY -0.00014 0.04900 0.00031 -0.32691 0.11116 102 4ZZ 0.00004 0.00137 -0.00009 0.12278 -0.00709 103 4XY -0.00015 0.00636 0.00013 -0.11391 0.01704 104 4XZ -0.34953 -0.00008 0.01557 0.00014 0.00162 105 4YZ 0.07516 0.00003 -0.04292 0.00004 -0.00054 106 14 H 1S -0.06458 -0.01331 0.10591 0.13175 0.30689 107 2S -0.22261 -0.17171 0.32901 0.00319 0.42127 108 3PX -0.09990 0.01473 -0.01432 0.03372 -0.07202 109 3PY 0.00088 0.00758 0.04826 -0.06999 0.00001 110 3PZ 0.01192 -0.01411 -0.03936 0.06007 0.00362 111 15 H 1S 0.06455 -0.01340 -0.10542 0.13165 0.30813 112 2S 0.22237 -0.17193 -0.32831 0.00274 0.42396 113 3PX 0.09988 0.01480 0.01422 0.03366 -0.07334 114 3PY -0.00094 0.00757 -0.04814 -0.07006 0.00085 115 3PZ 0.01186 0.01409 -0.03924 -0.06007 -0.00312 116 16 N 1S 0.00000 0.00097 -0.00001 0.00898 -0.01144 117 2S -0.00002 0.19886 -0.00002 0.03611 -0.06391 118 2PX 0.00000 -0.19720 -0.00015 0.07316 -0.03313 119 2PY -0.00001 -0.03780 -0.00006 0.01567 -0.00473 120 2PZ 0.03325 -0.00008 0.02511 0.00005 0.00024 121 3S 0.00008 0.18360 0.00031 -0.25014 0.38372 122 3PX 0.00013 0.63479 0.00052 -0.61799 -0.88742 123 3PY 0.00008 -0.13549 0.00085 -0.28426 -0.26265 124 3PZ -0.19898 0.00021 -1.16551 -0.00109 -0.00103 125 4XX -0.00018 0.12421 -0.00013 0.05973 -0.07859 126 4YY 0.00011 -0.22261 0.00013 -0.06801 0.01994 127 4ZZ 0.00008 0.19691 -0.00005 0.03605 0.01252 128 4XY 0.00005 -0.04731 -0.00001 -0.03715 -0.06605 129 4XZ 0.43084 0.00004 0.03938 0.00006 0.00034 130 4YZ -0.05968 0.00005 0.05009 0.00004 -0.00016 131 17 C 1S 0.00000 -0.00778 0.00001 -0.00227 -0.00087 132 2S -0.00004 -1.15599 -0.00008 0.12382 -0.07812 133 2PX -0.00009 -0.16304 0.00003 0.06177 0.02140 134 2PY 0.00003 0.12078 0.00006 -0.04271 0.05925 135 2PZ 0.04090 -0.00001 0.06842 0.00006 -0.00034 136 3S -0.00004 2.90234 0.00088 0.80409 0.20109 137 3PX 0.00010 2.78056 -0.00040 -0.35585 0.30783 138 3PY -0.00031 1.04993 -0.00029 -0.04472 0.01793 139 3PZ -0.36066 -0.00022 -0.03442 -0.00007 -0.00008 140 4XX -0.00009 -0.00519 0.00032 -0.19305 0.14917 141 4YY 0.00011 -0.10003 -0.00030 0.27176 0.00441 142 4ZZ -0.00002 0.03452 -0.00001 -0.08849 -0.15481 143 4XY 0.00010 0.08133 -0.00020 0.20504 -0.15582 144 4XZ 0.16655 0.00000 0.09367 0.00003 -0.00071 145 4YZ 0.11589 0.00008 -0.27592 -0.00041 -0.00031 146 18 N 1S 0.00000 -0.02261 0.00001 0.01044 -0.00184 147 2S -0.00007 0.32365 0.00032 0.08970 0.06352 148 2PX -0.00006 0.34684 0.00013 -0.13472 0.08650 149 2PY -0.00001 0.09616 -0.00012 0.12965 -0.04552 150 2PZ 0.04377 -0.00001 -0.06101 -0.00010 -0.00020 151 3S 0.00007 0.87168 -0.00119 -0.73029 0.05147 152 3PX -0.00001 -0.23055 -0.00044 -0.16462 -0.07024 153 3PY 0.00019 0.12290 -0.00019 -0.20897 0.03275 154 3PZ 0.19201 0.00000 0.07668 0.00012 -0.00010 155 4XX 0.00004 -0.02423 -0.00012 0.15768 -0.04700 156 4YY -0.00006 -0.00583 0.00018 -0.09570 0.13361 157 4ZZ 0.00001 0.07734 0.00003 -0.02015 -0.07413 158 4XY -0.00004 -0.04164 0.00013 -0.11395 0.00597 159 4XZ -0.08647 -0.00001 0.08442 0.00013 0.00031 160 4YZ -0.04501 0.00002 -0.10975 -0.00010 0.00020 86 87 88 89 90 V V V V V Eigenvalues -- 1.26317 1.29064 1.30718 1.34493 1.37106 1 1 C 1S 0.00143 -0.01229 0.05036 0.00803 0.03395 2 2S 0.00714 -0.15513 0.57812 0.15059 0.42184 3 2PX 0.12191 -0.07677 0.03982 0.06850 -0.02369 4 2PY -0.10312 -0.11390 0.07263 0.03102 0.03784 5 2PZ 0.03911 0.06415 -0.03002 0.01005 0.07845 6 3S -0.15333 0.42344 -1.95721 -0.28310 -1.11504 7 3PX -0.45429 0.30281 0.08436 -0.25763 -0.02953 8 3PY 0.27872 0.45537 -0.36498 0.01457 -0.14064 9 3PZ -0.22646 -0.23501 -0.21605 0.04958 -0.34686 10 4XX -0.06505 -0.13159 0.04394 0.00075 -0.01001 11 4YY 0.19950 0.36024 0.00680 -0.01587 0.04435 12 4ZZ -0.13547 -0.24292 0.00955 0.03586 -0.01045 13 4XY -0.03746 0.08588 -0.03467 -0.02800 0.06121 14 4XZ -0.31187 0.16377 0.00547 -0.08984 -0.00123 15 4YZ 0.04457 0.01915 -0.02206 0.00935 0.04065 16 2 H 1S -0.01667 0.00475 0.16756 -0.03351 0.18354 17 2S -0.10535 0.17271 0.36031 0.00973 -0.03596 18 3PX -0.01033 0.07317 0.03438 -0.01606 0.02634 19 3PY 0.00160 -0.09640 -0.06698 -0.00454 -0.01371 20 3PZ 0.09903 -0.11998 -0.01200 0.04057 -0.03279 21 3 H 1S -0.02800 -0.09652 0.22011 0.01726 0.11530 22 2S -0.12938 -0.28156 0.25620 0.06957 0.05575 23 3PX 0.06828 -0.01195 -0.02193 -0.01314 0.02849 24 3PY 0.08600 0.17390 -0.02378 -0.01616 0.01118 25 3PZ 0.05396 0.10432 -0.01192 -0.00610 -0.00553 26 4 H 1S 0.05207 -0.04419 0.10489 0.05528 0.21259 27 2S 0.28673 -0.02001 0.12411 0.12994 0.04536 28 3PX -0.07434 -0.04687 0.01257 -0.01043 0.00262 29 3PY -0.05965 -0.04946 0.01295 -0.00468 -0.02310 30 3PZ -0.16054 0.01614 0.02348 -0.03541 -0.04351 31 5 C 1S -0.00171 0.01221 0.05027 0.00804 -0.03395 32 2S -0.01065 0.15409 0.57681 0.15073 -0.42198 33 2PX -0.12273 0.07664 0.04008 0.06853 0.02380 34 2PY 0.10263 0.11375 0.07281 0.03106 -0.03791 35 2PZ 0.03911 0.06416 0.03024 -0.01007 0.07849 36 3S 0.16291 -0.42031 -1.95357 -0.28331 1.11525 37 3PX 0.45777 -0.30265 0.08336 -0.25787 0.02921 38 3PY -0.27611 -0.45476 -0.36530 0.01461 0.14083 39 3PZ -0.22700 -0.23530 0.21501 -0.04958 -0.34689 40 4XX 0.06510 0.13144 0.04412 0.00068 0.01001 41 4YY -0.19954 -0.36026 0.00627 -0.01587 -0.04438 42 4ZZ 0.13512 0.24297 0.00980 0.03594 0.01051 43 4XY 0.03709 -0.08587 -0.03479 -0.02797 -0.06132 44 4XZ -0.31082 0.16373 -0.00510 0.09000 -0.00106 45 4YZ 0.04463 0.01920 0.02206 -0.00940 0.04064 46 6 H 1S -0.05362 0.04397 0.10460 0.05545 -0.21259 47 2S -0.28848 0.01974 0.12384 0.12999 -0.04512 48 3PX 0.07464 0.04688 0.01263 -0.01045 -0.00261 49 3PY 0.05992 0.04947 0.01301 -0.00471 0.02312 50 3PZ -0.16024 0.01617 -0.02343 0.03550 -0.04343 51 7 H 1S 0.02657 0.09612 0.21990 0.01728 -0.11538 52 2S 0.12753 0.28110 0.25629 0.06957 -0.05584 53 3PX -0.06777 0.01195 -0.02192 -0.01309 -0.02853 54 3PY -0.08582 -0.17384 -0.02402 -0.01617 -0.01117 55 3PZ 0.05379 0.10432 0.01206 0.00611 -0.00554 56 8 H 1S 0.01655 -0.00497 0.16724 -0.03346 -0.18359 57 2S 0.10654 -0.17313 0.35920 0.00962 0.03590 58 3PX 0.01046 -0.07316 0.03429 -0.01605 -0.02637 59 3PY -0.00175 0.09647 -0.06684 -0.00455 0.01370 60 3PZ 0.09891 -0.12001 0.01173 -0.04062 -0.03285 61 9 C 1S 0.00051 0.00004 -0.01342 -0.04244 -0.00001 62 2S 0.00669 0.00056 -0.27095 -0.58337 -0.00016 63 2PX -0.00096 0.00002 -0.02379 0.05096 0.00002 64 2PY -0.00002 -0.00011 0.11773 0.04718 0.00004 65 2PZ 0.07718 -0.16753 -0.00007 -0.00004 0.06244 66 3S -0.01785 -0.00165 0.80911 1.70059 0.00041 67 3PX 0.00415 0.00005 0.07414 -0.40778 -0.00007 68 3PY 0.00048 0.00052 -0.49440 -0.24778 -0.00015 69 3PZ -0.24959 0.66761 0.00037 0.00014 -0.19161 70 4XX -0.00005 0.00010 0.02905 -0.01423 -0.00003 71 4YY 0.00079 0.00005 -0.02534 0.01789 0.00009 72 4ZZ -0.00002 -0.00011 -0.01426 -0.03887 -0.00007 73 4XY 0.00030 -0.00002 -0.00759 0.01909 0.00002 74 4XZ 0.12936 -0.37959 -0.00031 -0.00008 -0.02986 75 4YZ 0.00696 -0.03208 -0.00004 -0.00001 0.00419 76 10 H 1S -0.02280 0.06835 -0.01405 -0.16629 -0.01743 77 2S -0.10486 0.26533 0.02316 -0.11629 -0.09578 78 3PX -0.06010 0.17796 0.02147 0.00639 0.00475 79 3PY -0.02018 0.02811 -0.02608 0.00442 -0.01082 80 3PZ -0.02483 0.05002 -0.01469 0.00237 -0.01204 81 11 H 1S 0.02670 -0.06812 -0.01409 -0.16632 0.01734 82 2S 0.10905 -0.26514 0.02297 -0.11646 0.09582 83 3PX 0.06068 -0.17798 0.02120 0.00631 -0.00469 84 3PY 0.02047 -0.02804 -0.02610 0.00439 0.01087 85 3PZ -0.02501 0.04992 0.01476 -0.00234 -0.01207 86 12 H 1S 0.00167 0.00021 -0.14991 -0.16462 -0.00005 87 2S 0.00088 0.00032 -0.32451 -0.16463 -0.00007 88 3PX -0.00008 0.00002 -0.01171 -0.03578 -0.00005 89 3PY -0.00021 0.00001 -0.02480 -0.03862 -0.00006 90 3PZ 0.02400 -0.04908 -0.00007 -0.00002 -0.02069 91 13 C 1S -0.00033 0.00005 -0.08718 -0.02648 -0.00002 92 2S -0.00385 0.00062 -1.16978 -0.12194 -0.00018 93 2PX -0.00087 -0.00002 -0.06244 0.10819 0.00000 94 2PY -0.00056 -0.00015 0.18735 -0.08632 -0.00008 95 2PZ -0.13421 -0.06433 0.00007 0.00005 0.03614 96 3S 0.01229 -0.00061 1.73208 1.50004 0.00191 97 3PX 0.00358 -0.00037 0.64806 -0.69289 -0.00084 98 3PY 0.00091 0.00034 -0.35810 -0.18929 -0.00017 99 3PZ 0.79061 0.22230 -0.00027 -0.00011 0.01496 100 4XX 0.00004 0.00000 -0.02042 -0.02796 0.00004 101 4YY -0.00045 0.00005 -0.08358 -0.01404 -0.00004 102 4ZZ 0.00005 -0.00002 0.03732 0.04087 -0.00001 103 4XY 0.00006 0.00007 -0.11132 0.08841 0.00009 104 4XZ 0.38588 0.01894 0.00003 -0.00010 0.00792 105 4YZ -0.13251 -0.03467 0.00004 -0.00002 0.07760 106 14 H 1S -0.12689 -0.00524 -0.33781 -0.09951 -0.02773 107 2S -0.26471 -0.09696 -0.16164 -0.08917 0.00120 108 3PX 0.14704 0.02884 -0.03457 -0.03667 -0.01487 109 3PY -0.08960 -0.00818 -0.05523 0.01052 0.00597 110 3PZ 0.05637 0.01178 0.02909 -0.01637 -0.01429 111 15 H 1S 0.12401 0.00563 -0.33788 -0.09960 0.02757 112 2S 0.26088 0.09696 -0.16195 -0.08928 -0.00142 113 3PX -0.14643 -0.02876 -0.03455 -0.03666 0.01485 114 3PY 0.08967 0.00826 -0.05528 0.01048 -0.00596 115 3PZ 0.05640 0.01182 -0.02911 0.01634 -0.01428 116 16 N 1S 0.00005 -0.00001 -0.00669 0.02506 0.00000 117 2S 0.00030 0.00004 -0.26654 0.30937 0.00000 118 2PX 0.00012 -0.00009 0.15404 -0.00633 0.00001 119 2PY 0.00004 -0.00002 0.02606 0.04174 0.00001 120 2PZ 0.04668 0.00050 0.00005 0.00001 0.03713 121 3S -0.00168 0.00007 0.50129 -1.14192 -0.00026 122 3PX 0.00401 0.00023 -0.08604 -0.16087 0.00005 123 3PY 0.00088 0.00072 -0.94725 -0.28326 -0.00006 124 3PZ -0.24409 0.09806 -0.00054 -0.00006 -0.46178 125 4XX 0.00032 -0.00001 0.00706 0.00687 -0.00005 126 4YY -0.00009 -0.00001 -0.02646 0.09077 0.00009 127 4ZZ -0.00002 0.00000 -0.05632 0.04693 -0.00004 128 4XY 0.00032 -0.00001 0.01952 0.08358 0.00006 129 4XZ 0.06827 -0.00447 0.00001 0.00001 -0.05366 130 4YZ -0.02170 -0.01880 0.00003 -0.00003 0.05083 131 17 C 1S 0.00000 0.00001 -0.01077 0.00478 0.00001 132 2S 0.00024 -0.00002 0.09008 0.31358 0.00043 133 2PX -0.00014 0.00009 -0.09467 0.02869 0.00006 134 2PY -0.00025 0.00002 -0.04577 -0.05626 -0.00005 135 2PZ -0.06706 0.03364 0.00006 0.00001 0.06326 136 3S -0.00131 0.00326 -4.49895 -1.31422 -0.00080 137 3PX -0.00115 -0.00226 2.80144 -0.80975 -0.00177 138 3PY -0.00009 -0.00124 1.61623 -0.33170 -0.00078 139 3PZ -0.02542 -0.09769 -0.00034 0.00015 -0.16848 140 4XX -0.00062 0.00014 -0.17879 -0.05359 -0.00004 141 4YY -0.00021 -0.00005 0.15122 -0.53652 -0.00013 142 4ZZ 0.00083 -0.00013 0.07678 0.55980 0.00013 143 4XY 0.00060 0.00011 -0.16928 0.17509 0.00008 144 4XZ -0.15920 0.06937 0.00006 0.00027 -0.34744 145 4YZ -0.11505 -0.01423 -0.00011 -0.00009 0.54754 146 18 N 1S 0.00000 0.00005 -0.06412 0.00108 0.00001 147 2S -0.00035 0.00098 -1.30337 -0.11096 0.00012 148 2PX -0.00032 0.00000 -0.00941 -0.03633 -0.00008 149 2PY 0.00015 0.00002 -0.00831 -0.07575 -0.00006 150 2PZ -0.05863 0.01117 -0.00004 0.00007 -0.03731 151 3S 0.00020 -0.00473 6.20956 -0.04305 -0.00140 152 3PX 0.00042 -0.00146 1.95671 0.11564 -0.00025 153 3PY -0.00003 -0.00078 1.01519 0.04454 -0.00017 154 3PZ -0.01105 0.04611 -0.00012 -0.00006 0.07739 155 4XX 0.00014 0.00012 -0.14639 -0.15229 -0.00004 156 4YY -0.00058 0.00011 -0.10757 -0.28906 -0.00002 157 4ZZ 0.00037 0.00009 -0.17227 0.41899 0.00011 158 4XY 0.00004 0.00003 -0.07615 0.27617 0.00014 159 4XZ 0.09324 -0.03510 0.00004 0.00005 -0.23819 160 4YZ 0.03692 -0.04200 -0.00006 -0.00019 0.51127 91 92 93 94 95 V V V V V Eigenvalues -- 1.45176 1.52367 1.55023 1.60007 1.60938 1 1 C 1S 0.02644 0.00406 0.04571 0.01268 0.00174 2 2S 0.16574 -0.03121 0.25208 -0.11874 -0.38088 3 2PX -0.02533 0.02007 -0.02405 0.00830 -0.02209 4 2PY 0.01399 0.03569 -0.09500 -0.08699 -0.11960 5 2PZ -0.06831 0.02677 -0.19193 -0.11681 -0.18575 6 3S -0.63877 0.50348 -1.86500 -0.20201 0.57512 7 3PX -0.10093 0.03505 0.09171 -0.05061 -0.01058 8 3PY -0.31240 0.24876 -0.46679 0.02510 0.22524 9 3PZ -0.01332 0.11492 -0.43628 0.00597 0.41090 10 4XX -0.02934 -0.10825 0.02787 -0.02767 -0.16190 11 4YY -0.06280 0.08914 0.02152 -0.02323 0.05735 12 4ZZ 0.10895 0.03948 -0.02406 0.07989 0.14216 13 4XY -0.02581 -0.00947 -0.00781 0.04050 0.05430 14 4XZ -0.12153 -0.02939 0.04030 0.08858 0.01307 15 4YZ 0.04678 0.08898 -0.03303 0.11538 0.31445 16 2 H 1S 0.15291 0.05797 0.19737 0.04758 0.02803 17 2S -0.17157 0.00624 0.08284 -0.03528 -0.06665 18 3PX -0.03510 0.00886 -0.01234 -0.01377 -0.01313 19 3PY 0.01385 -0.07154 -0.01492 -0.02461 -0.06709 20 3PZ 0.04954 -0.01084 0.00584 -0.09262 -0.07453 21 3 H 1S 0.09488 -0.00007 0.18115 0.09501 0.09864 22 2S 0.18831 -0.14660 0.20086 -0.01713 -0.03833 23 3PX 0.03460 -0.02662 0.00418 -0.03661 0.02569 24 3PY -0.05771 0.03035 -0.01917 -0.08153 0.03864 25 3PZ -0.04484 0.02468 -0.02046 -0.11118 -0.03160 26 4 H 1S 0.12350 0.02893 0.10050 0.06874 0.10014 27 2S -0.03981 -0.03089 0.09460 0.02636 -0.08355 28 3PX 0.00681 -0.02298 -0.00071 0.03897 -0.00674 29 3PY -0.01854 -0.05046 -0.01827 0.03809 -0.10798 30 3PZ -0.06408 -0.07667 0.03367 0.12899 -0.10152 31 5 C 1S 0.02645 -0.00411 0.04569 0.01267 -0.00179 32 2S 0.16582 0.03102 0.25210 -0.11843 0.37986 33 2PX -0.02538 -0.02009 -0.02418 0.00827 0.02217 34 2PY 0.01402 -0.03551 -0.09497 -0.08684 0.11930 35 2PZ 0.06826 0.02650 0.19192 0.11664 -0.18574 36 3S -0.63856 -0.50110 -1.86538 -0.20242 -0.57189 37 3PX -0.10096 -0.03520 0.09146 -0.05068 0.01108 38 3PY -0.31222 -0.24814 -0.46718 0.02483 -0.22409 39 3PZ 0.01337 0.11419 0.43660 -0.00557 0.40962 40 4XX -0.02952 0.10819 0.02810 -0.02744 0.16193 41 4YY -0.06268 -0.08918 0.02140 -0.02334 -0.05784 42 4ZZ 0.10901 -0.03941 -0.02422 0.07974 -0.14166 43 4XY -0.02575 0.00941 -0.00777 0.04051 -0.05475 44 4XZ 0.12153 -0.02916 -0.04029 -0.08855 0.01324 45 4YZ -0.04685 0.08890 0.03327 -0.11500 0.31364 46 6 H 1S 0.12359 -0.02902 0.10043 0.06869 -0.10056 47 2S -0.03982 0.03072 0.09458 0.02637 0.08341 48 3PX 0.00675 0.02302 -0.00068 0.03901 0.00695 49 3PY -0.01861 0.05046 -0.01820 0.03814 0.10810 50 3PZ 0.06418 -0.07657 -0.03380 -0.12902 -0.10135 51 7 H 1S 0.09489 -0.00014 0.18106 0.09486 -0.09822 52 2S 0.18818 0.14643 0.20107 -0.01708 0.03756 53 3PX 0.03460 0.02665 0.00424 -0.03667 -0.02574 54 3PY -0.05766 -0.03038 -0.01921 -0.08157 -0.03942 55 3PZ 0.04483 0.02470 0.02047 0.11115 -0.03077 56 8 H 1S 0.15294 -0.05821 0.19716 0.04748 -0.02809 57 2S -0.17164 -0.00629 0.08272 -0.03528 0.06689 58 3PX -0.03510 -0.00884 -0.01236 -0.01380 0.01295 59 3PY 0.01383 0.07155 -0.01475 -0.02447 0.06741 60 3PZ -0.04956 -0.01089 -0.00593 0.09244 -0.07512 61 9 C 1S 0.00338 -0.00001 0.01801 0.00551 -0.00003 62 2S 0.05318 0.00006 -0.04109 -0.18878 0.00111 63 2PX 0.06947 -0.00016 0.19253 0.12735 -0.00083 64 2PY 0.08426 -0.00006 0.11323 0.07592 -0.00042 65 2PZ 0.00000 -0.02152 0.00001 0.00000 -0.00846 66 3S -0.82293 0.00048 -0.83931 0.15947 -0.00041 67 3PX 0.31706 0.00007 0.09594 -0.28453 0.00106 68 3PY -0.12431 -0.00022 0.22991 0.04785 0.00059 69 3PZ 0.00015 -0.24750 -0.00019 -0.00006 0.10027 70 4XX -0.16161 -0.00014 0.04423 0.09579 -0.00087 71 4YY 0.23039 0.00010 -0.10281 -0.05392 -0.00001 72 4ZZ -0.07401 0.00004 0.06112 -0.02019 0.00074 73 4XY -0.05285 0.00004 -0.05815 0.17994 -0.00080 74 4XZ -0.00004 0.21022 0.00021 0.00007 0.04350 75 4YZ -0.00005 0.01200 0.00004 0.00001 0.03093 76 10 H 1S 0.04074 -0.05083 0.03792 0.00366 0.04770 77 2S 0.20571 -0.05637 0.10774 -0.01473 -0.00197 78 3PX 0.07089 -0.13292 -0.02646 0.05081 -0.08424 79 3PY 0.04348 -0.01587 -0.02903 0.04547 -0.02500 80 3PZ 0.03606 -0.01769 -0.03201 -0.00146 -0.00474 81 11 H 1S 0.04073 0.05076 0.03800 0.00372 -0.04864 82 2S 0.20563 0.05628 0.10777 -0.01477 0.00219 83 3PX 0.07087 0.13300 -0.02618 0.05100 0.08351 84 3PY 0.04347 0.01588 -0.02897 0.04554 0.02450 85 3PZ -0.03605 -0.01769 0.03194 0.00145 -0.00484 86 12 H 1S -0.10298 -0.00007 0.08729 0.15495 -0.00013 87 2S 0.03905 -0.00014 0.15524 0.00257 -0.00017 88 3PX -0.17490 -0.00009 0.06416 0.02244 -0.00009 89 3PY -0.17139 -0.00007 0.05455 -0.02031 0.00013 90 3PZ -0.00002 0.03104 0.00003 0.00004 0.04780 91 13 C 1S -0.06323 -0.00002 0.00169 -0.01013 0.00001 92 2S -0.80774 0.00017 -0.47219 0.37653 -0.00014 93 2PX -0.14234 0.00015 -0.23962 0.18722 -0.00008 94 2PY 0.02241 -0.00020 0.27256 -0.16058 0.00011 95 2PZ 0.00000 0.01232 -0.00004 0.00002 -0.04862 96 3S 4.09697 -0.00066 2.01927 -0.36509 -0.00010 97 3PX -1.55761 0.00088 -1.23612 -0.63679 0.00151 98 3PY -0.48199 0.00021 -0.67537 0.40630 0.00017 99 3PZ 0.00029 -0.95373 -0.00049 0.00014 0.35602 100 4XX 0.09182 -0.00006 0.04107 -0.16574 -0.00029 101 4YY -0.11248 -0.00011 0.10096 -0.16210 0.00010 102 4ZZ -0.01777 0.00015 -0.12192 0.26953 0.00019 103 4XY 0.17724 0.00005 -0.05676 0.35032 -0.00056 104 4XZ -0.00007 0.09307 0.00008 -0.00015 -0.14549 105 4YZ 0.00002 -0.04101 -0.00005 0.00017 0.04454 106 14 H 1S -0.22287 0.22609 0.06407 -0.14601 -0.06386 107 2S -0.17395 0.23413 0.08398 0.09407 -0.10615 108 3PX -0.01846 0.15063 0.02181 0.06610 -0.21810 109 3PY -0.00812 0.13265 0.04717 -0.10556 0.02015 110 3PZ 0.01329 -0.08251 0.01601 -0.02301 0.03166 111 15 H 1S -0.22281 -0.22639 0.06381 -0.14587 0.06350 112 2S -0.17389 -0.23434 0.08365 0.09417 0.10609 113 3PX -0.01840 -0.15067 0.02157 0.06625 0.21812 114 3PY -0.00809 -0.13279 0.04698 -0.10550 -0.02010 115 3PZ -0.01325 -0.08243 -0.01616 0.02311 0.03170 116 16 N 1S -0.04394 0.00008 -0.10054 -0.01969 0.00006 117 2S -0.54582 0.00134 -1.77717 -0.40075 0.00124 118 2PX -0.08650 -0.00011 0.14268 -0.17315 0.00066 119 2PY -0.04392 0.00001 -0.02064 0.19287 0.00041 120 2PZ 0.00003 -0.12998 -0.00001 0.00009 0.25366 121 3S 1.65810 -0.00369 4.87341 1.07759 -0.00350 122 3PX 0.53068 0.00019 -0.16136 -0.12394 -0.00051 123 3PY 0.23899 0.00040 -0.42161 -0.21368 0.00007 124 3PZ -0.00023 1.00467 0.00064 0.00003 0.01314 125 4XX -0.40133 -0.00001 -0.06697 -0.10087 -0.00026 126 4YY 0.19456 0.00027 -0.24439 -0.29195 -0.00060 127 4ZZ -0.02351 0.00014 -0.18574 0.29545 0.00115 128 4XY 0.02897 0.00002 -0.09292 0.44103 -0.00119 129 4XZ -0.00001 -0.05478 0.00006 0.00004 -0.02466 130 4YZ -0.00010 0.19269 0.00022 0.00039 0.50475 131 17 C 1S 0.02275 -0.00001 0.01971 0.00210 -0.00001 132 2S 0.27201 -0.00018 0.34712 0.07233 0.00037 133 2PX -0.04487 -0.00006 0.10565 -0.06440 0.00042 134 2PY -0.02155 -0.00007 0.11860 0.06210 -0.00007 135 2PZ -0.00002 0.08430 0.00003 -0.00003 -0.02651 136 3S 0.01530 -0.00090 0.92074 -0.17069 0.00005 137 3PX -3.42158 0.00228 -3.51376 -0.25309 0.00061 138 3PY -2.13443 0.00120 -1.71752 -0.29126 0.00089 139 3PZ 0.00043 0.55208 0.00084 -0.00005 -0.19888 140 4XX 0.28006 0.00008 -0.05707 -0.02342 -0.00002 141 4YY -0.17832 0.00004 0.05725 0.02061 0.00002 142 4ZZ -0.16633 -0.00011 -0.02419 -0.01377 0.00007 143 4XY -0.19831 -0.00009 0.17088 0.05375 -0.00002 144 4XZ 0.00002 0.44559 0.00032 -0.00008 -0.12473 145 4YZ -0.00007 0.22855 0.00012 -0.00003 -0.03876 146 18 N 1S 0.03987 -0.00003 0.03913 0.00261 -0.00001 147 2S 0.54884 -0.00053 0.73065 -0.03071 0.00000 148 2PX -0.02405 0.00005 -0.07755 -0.06335 0.00010 149 2PY -0.18368 -0.00001 0.04893 0.00302 0.00006 150 2PZ 0.00001 0.24800 0.00018 -0.00004 -0.07498 151 3S -3.98445 0.00306 -4.41673 -0.20615 0.00086 152 3PX -1.06729 0.00081 -1.14971 -0.02134 0.00024 153 3PY -0.36613 0.00045 -0.70076 -0.00335 -0.00005 154 3PZ 0.00007 -0.33285 -0.00017 0.00007 0.12675 155 4XX -0.05526 -0.00012 0.15762 0.14043 -0.00019 156 4YY 0.35738 0.00023 -0.27009 -0.08024 0.00005 157 4ZZ -0.12344 -0.00024 0.27961 -0.06379 0.00012 158 4XY 0.14191 -0.00015 0.07438 -0.11072 0.00010 159 4XZ 0.00006 -0.43411 -0.00030 0.00015 0.22591 160 4YZ -0.00013 -0.18695 -0.00013 -0.00006 -0.09460 96 97 98 99 100 V V V V V Eigenvalues -- 1.61369 1.63374 1.65741 1.66723 1.68685 1 1 C 1S 0.00491 -0.00201 -0.00107 -0.01301 -0.01866 2 2S 0.18368 -0.04831 0.05701 0.20757 0.13765 3 2PX 0.00371 0.04342 -0.03164 0.03117 0.01201 4 2PY 0.07029 0.00778 -0.02651 0.18671 0.19305 5 2PZ 0.02497 -0.00280 0.05005 0.26819 0.22798 6 3S -0.46110 0.21640 -0.04308 0.81045 1.13982 7 3PX -0.09535 0.10751 -0.52361 0.21912 0.01289 8 3PY -0.15886 0.02904 -0.18166 -0.42202 0.46160 9 3PZ -0.23716 0.05490 0.08160 0.33892 -0.05882 10 4XX -0.03436 -0.05849 0.24335 0.18360 -0.10155 11 4YY 0.12898 0.05596 -0.19492 -0.23232 0.18650 12 4ZZ -0.10848 0.00570 -0.07192 0.02057 -0.14201 13 4XY 0.05779 -0.10591 0.03636 -0.10291 0.04679 14 4XZ 0.00476 0.15135 -0.26420 0.14338 -0.04004 15 4YZ -0.15908 0.02020 -0.00421 -0.04120 -0.15377 16 2 H 1S 0.01877 0.18262 -0.27220 0.00044 -0.05078 17 2S -0.05685 -0.15642 -0.04930 -0.23739 -0.02576 18 3PX 0.03835 0.01678 0.00558 -0.01843 0.04649 19 3PY -0.06588 -0.10269 0.13123 0.04534 -0.04439 20 3PZ -0.09963 -0.20057 0.16123 -0.03111 0.02017 21 3 H 1S -0.11815 -0.00296 0.13996 0.11175 -0.21272 22 2S 0.13228 -0.01706 0.01518 0.01999 -0.22918 23 3PX 0.01355 -0.00901 0.07033 -0.05682 -0.00014 24 3PY 0.16405 0.01315 -0.06526 -0.13738 0.05627 25 3PZ 0.18379 0.00406 -0.07415 -0.09209 0.11965 26 4 H 1S 0.06991 -0.15588 0.03561 -0.22121 0.01434 27 2S 0.01043 0.05335 0.14192 -0.24921 -0.07556 28 3PX -0.04360 0.01644 0.03304 0.00658 -0.06346 29 3PY -0.04265 0.06729 0.04687 0.10573 -0.05202 30 3PZ 0.00772 0.17666 -0.08182 0.14455 -0.04531 31 5 C 1S 0.00489 0.00198 -0.00107 -0.01303 0.01866 32 2S 0.18595 0.04803 0.05741 0.20742 -0.13745 33 2PX 0.00380 -0.04339 -0.03163 0.03126 -0.01206 34 2PY 0.07103 -0.00779 -0.02645 0.18678 -0.19294 35 2PZ -0.02612 -0.00288 -0.05018 -0.26832 0.22787 36 3S -0.46408 -0.21523 -0.04392 0.81177 -1.13955 37 3PX -0.09542 -0.10711 -0.52360 0.21922 -0.01276 38 3PY -0.15992 -0.02868 -0.18179 -0.42185 -0.46199 39 3PZ 0.23956 0.05463 -0.08144 -0.33879 -0.05904 40 4XX -0.03346 0.05844 0.24335 0.18358 0.10169 41 4YY 0.12876 -0.05600 -0.19498 -0.23221 -0.18672 42 4ZZ -0.10938 -0.00562 -0.07191 0.02045 0.14204 43 4XY 0.05758 0.10580 0.03638 -0.10298 -0.04678 44 4XZ -0.00451 0.15120 0.26437 -0.14331 -0.04024 45 4YZ 0.16089 0.02019 0.00438 0.04137 -0.15365 46 6 H 1S 0.06951 0.15562 0.03565 -0.22129 -0.01440 47 2S 0.01080 -0.05344 0.14197 -0.24935 0.07537 48 3PX -0.04362 -0.01649 0.03303 0.00657 0.06347 49 3PY -0.04215 -0.06721 0.04694 0.10567 0.05206 50 3PZ -0.00810 0.17664 0.08185 -0.14462 -0.04540 51 7 H 1S -0.11878 0.00290 0.13998 0.11152 0.21278 52 2S 0.13240 0.01684 0.01526 0.01979 0.22937 53 3PX 0.01349 0.00894 0.07029 -0.05684 0.00006 54 3PY 0.16383 -0.01321 -0.06528 -0.13734 -0.05627 55 3PZ -0.18404 0.00414 0.07418 0.09200 0.11967 56 8 H 1S 0.01844 -0.18265 -0.27228 0.00042 0.05074 57 2S -0.05637 0.15655 -0.04905 -0.23763 0.02567 58 3PX 0.03838 -0.01675 0.00567 -0.01846 -0.04650 59 3PY -0.06540 0.10271 0.13126 0.04536 0.04445 60 3PZ 0.09904 -0.20065 -0.16132 0.03108 0.02029 61 9 C 1S 0.00596 -0.00001 0.03489 -0.02991 0.00000 62 2S -0.38410 0.00035 -0.09744 -0.38279 -0.00020 63 2PX 0.24819 -0.00026 0.34490 0.02952 0.00015 64 2PY 0.11212 -0.00015 0.22326 -0.02035 0.00002 65 2PZ 0.00000 -0.05036 0.00002 0.00002 -0.04948 66 3S 0.34736 0.00017 -1.74198 1.32324 0.00003 67 3PX -0.37840 0.00022 0.31988 -0.35465 0.00020 68 3PY -0.23539 -0.00001 0.15810 -0.55710 -0.00037 69 3PZ 0.00031 -0.17480 0.00007 0.00017 -0.66885 70 4XX 0.28162 -0.00023 0.09872 0.06685 -0.00006 71 4YY 0.02657 -0.00001 -0.04727 0.18369 0.00017 72 4ZZ -0.26282 0.00020 0.01116 -0.23432 -0.00007 73 4XY 0.23755 -0.00008 0.17321 0.09358 0.00013 74 4XZ 0.00022 0.16438 0.00001 0.00000 0.33867 75 4YZ 0.00006 -0.17759 -0.00001 0.00005 -0.16355 76 10 H 1S 0.15242 -0.19706 0.10393 -0.03101 -0.18176 77 2S -0.06625 0.07567 0.18961 -0.00687 -0.16500 78 3PX 0.12173 -0.21394 -0.02824 0.02510 -0.13649 79 3PY 0.08634 -0.08504 -0.00488 0.07634 -0.02108 80 3PZ -0.01769 -0.01218 -0.03893 0.01225 0.03678 81 11 H 1S 0.15225 0.19693 0.10400 -0.03114 0.18197 82 2S -0.06641 -0.07570 0.18955 -0.00698 0.16498 83 3PX 0.12233 0.21382 -0.02815 0.02503 0.13657 84 3PY 0.08656 0.08494 -0.00487 0.07635 0.02128 85 3PZ 0.01765 -0.01217 0.03896 -0.01233 0.03679 86 12 H 1S -0.02062 -0.00003 0.22760 -0.18424 -0.00013 87 2S 0.05743 -0.00010 0.10043 -0.17647 -0.00002 88 3PX 0.00484 0.00000 0.14624 -0.04523 -0.00011 89 3PY -0.04891 0.00005 0.05353 -0.02776 -0.00006 90 3PZ 0.00013 0.05073 0.00003 -0.00002 0.12045 91 13 C 1S -0.00115 0.00000 0.03703 -0.06407 0.00003 92 2S 0.00751 -0.00007 0.38054 -0.90006 0.00021 93 2PX 0.01854 -0.00005 -0.01394 -0.08260 -0.00008 94 2PY -0.03003 0.00005 -0.04433 0.11915 0.00007 95 2PZ -0.00010 0.00908 -0.00001 -0.00001 -0.05349 96 3S 0.12393 -0.00004 -2.43066 4.43856 -0.00208 97 3PX -0.41039 0.00049 0.40484 -1.69227 0.00013 98 3PY -0.06334 0.00020 0.37304 -1.23139 0.00019 99 3PZ 0.00120 0.21900 -0.00011 0.00048 -0.62791 100 4XX 0.12547 0.00001 -0.04770 0.03337 0.00007 101 4YY -0.01537 -0.00006 0.08755 0.18897 0.00002 102 4ZZ -0.10408 0.00006 -0.04553 -0.17947 -0.00007 103 4XY 0.12439 -0.00017 0.01849 0.02117 -0.00006 104 4XZ -0.00031 0.04292 -0.00005 0.00003 -0.37759 105 4YZ 0.00019 0.08283 -0.00004 -0.00004 -0.02996 106 14 H 1S 0.08006 -0.15568 0.13179 -0.15444 0.15855 107 2S -0.01924 0.04869 0.08486 -0.01570 0.13265 108 3PX -0.01935 0.09492 -0.00099 0.03325 -0.22648 109 3PY 0.00884 -0.14144 0.01716 0.02808 0.07327 110 3PZ 0.00916 0.06556 -0.01608 0.00819 0.01022 111 15 H 1S 0.08069 0.15557 0.13180 -0.15432 -0.15826 112 2S -0.01871 -0.04875 0.08482 -0.01559 -0.13242 113 3PX -0.01835 -0.09495 -0.00090 0.03316 0.22650 114 3PY 0.00886 0.14144 0.01724 0.02811 -0.07324 115 3PZ -0.00896 0.06545 0.01615 -0.00824 0.01023 116 16 N 1S -0.01189 0.00002 -0.04368 0.05879 -0.00001 117 2S -0.25474 0.00055 -0.57079 0.80762 -0.00017 118 2PX -0.20191 0.00024 -0.45497 0.15762 0.00009 119 2PY -0.14060 0.00005 -0.27924 -0.42679 -0.00032 120 2PZ 0.00081 -0.00993 0.00002 0.00024 -0.58807 121 3S 0.73489 -0.00144 1.99937 -2.81715 0.00057 122 3PX 0.09862 -0.00059 1.52391 -0.57742 -0.00075 123 3PY -0.08071 -0.00002 1.04425 1.15010 0.00125 124 3PZ -0.00035 0.18482 0.00027 -0.00093 2.27326 125 4XX 0.07922 -0.00016 0.23174 0.29646 0.00002 126 4YY 0.35042 -0.00010 -0.32156 -0.07601 0.00010 127 4ZZ -0.48506 0.00037 -0.07391 -0.00343 -0.00016 128 4XY 0.32230 -0.00021 -0.01093 0.05063 0.00011 129 4XZ 0.00035 0.67186 0.00018 0.00005 -0.09765 130 4YZ 0.00139 -0.01972 0.00015 0.00006 -0.10248 131 17 C 1S 0.00131 0.00000 -0.02276 0.02005 -0.00001 132 2S -0.14713 0.00009 -0.18883 0.38621 -0.00023 133 2PX -0.13180 0.00012 -0.01763 0.00614 -0.00008 134 2PY 0.01373 -0.00003 -0.10284 0.11953 -0.00003 135 2PZ -0.00001 0.04902 0.00002 -0.00001 -0.08543 136 3S 0.08581 0.00018 -0.31382 -0.25332 0.00038 137 3PX -0.18276 0.00013 2.24560 -4.12573 0.00111 138 3PY -0.31498 0.00015 1.08227 -2.14202 0.00049 139 3PZ -0.00057 -0.21085 -0.00031 0.00048 0.11911 140 4XX 0.02281 0.00003 0.02199 -0.02262 0.00003 141 4YY -0.02674 -0.00003 -0.09498 -0.00115 0.00007 142 4ZZ -0.02005 0.00003 0.04763 -0.07159 -0.00007 143 4XY -0.01449 -0.00003 -0.06424 0.09204 -0.00005 144 4XZ -0.00032 -0.05258 -0.00003 0.00001 -0.01532 145 4YZ -0.00007 -0.00992 0.00002 0.00000 -0.01717 146 18 N 1S 0.00409 0.00000 -0.02006 0.03472 -0.00001 147 2S 0.02030 0.00005 -0.40111 0.61231 -0.00014 148 2PX -0.01916 0.00005 0.04624 -0.09003 0.00001 149 2PY -0.03326 -0.00002 -0.02071 -0.00704 -0.00001 150 2PZ -0.00018 -0.02441 -0.00001 0.00001 -0.02826 151 3S -0.33421 0.00006 2.57969 -4.35536 0.00095 152 3PX -0.11004 -0.00002 0.64651 -1.05666 0.00020 153 3PY 0.02652 0.00002 0.40405 -0.59752 0.00014 154 3PZ 0.00035 0.07843 -0.00003 0.00008 0.01265 155 4XX 0.03555 -0.00011 -0.10872 0.17795 -0.00005 156 4YY 0.00890 0.00007 0.16353 -0.01414 -0.00014 157 4ZZ -0.03206 0.00004 -0.11845 -0.05532 0.00016 158 4XY 0.00169 0.00009 -0.02022 -0.00947 0.00010 159 4XZ 0.00056 -0.01175 0.00002 0.00000 0.15844 160 4YZ -0.00035 0.06393 0.00001 -0.00011 0.08595 101 102 103 104 105 V V V V V Eigenvalues -- 1.68971 1.76404 1.77199 1.81552 1.82009 1 1 C 1S 0.00846 0.00146 0.00469 0.00228 -0.00525 2 2S 0.13437 -0.19696 -0.02452 -0.06408 0.03243 3 2PX -0.01868 -0.01387 -0.00707 0.01499 0.04676 4 2PY 0.08542 -0.04648 -0.00513 -0.06766 0.03896 5 2PZ 0.00795 -0.07213 0.01094 0.00648 0.05560 6 3S -0.41413 0.22341 0.23404 0.03201 0.17465 7 3PX -0.22829 0.14713 -0.12333 -0.05404 -0.34811 8 3PY -0.01999 -0.04497 0.08455 0.21910 0.02462 9 3PZ -0.24568 0.11852 0.26536 -0.14585 -0.02333 10 4XX -0.10298 -0.00805 -0.02615 -0.11894 0.00608 11 4YY 0.11548 -0.00370 -0.06459 0.01281 -0.03022 12 4ZZ 0.00384 0.06778 0.13428 0.13272 0.00358 13 4XY 0.00628 -0.11773 0.00351 0.05029 0.26678 14 4XZ -0.20287 0.01746 -0.10450 -0.01632 -0.03479 15 4YZ -0.04261 0.04611 0.12766 -0.07261 -0.02041 16 2 H 1S 0.09355 0.07027 -0.02464 0.05180 -0.17777 17 2S -0.14847 -0.02735 0.02368 -0.01421 -0.13801 18 3PX 0.01945 -0.04448 0.05073 -0.02067 0.22557 19 3PY -0.09241 -0.03344 -0.10191 -0.02098 -0.19733 20 3PZ 0.11495 0.06181 0.02716 0.03075 0.14125 21 3 H 1S -0.05967 0.01647 0.04187 -0.13319 -0.03421 22 2S 0.00797 -0.01997 0.01203 -0.08477 -0.01997 23 3PX 0.01559 -0.12274 -0.07594 0.03035 -0.15451 24 3PY -0.02020 0.02075 0.00372 -0.07492 -0.02926 25 3PZ 0.05148 -0.00347 -0.03628 0.04321 0.00112 26 4 H 1S 0.08778 -0.12222 0.06027 0.08434 0.20006 27 2S 0.07013 -0.04661 -0.01557 0.05907 0.00292 28 3PX -0.02101 -0.00347 0.10035 0.01211 0.24994 29 3PY -0.05816 0.04083 0.06880 -0.07778 0.12603 30 3PZ -0.06265 -0.03792 -0.14137 0.06547 -0.08072 31 5 C 1S 0.00845 -0.00145 0.00469 -0.00229 -0.00524 32 2S 0.13375 0.19723 -0.02420 0.06415 0.03242 33 2PX -0.01869 0.01389 -0.00703 -0.01499 0.04681 34 2PY 0.08523 0.04654 -0.00502 0.06767 0.03892 35 2PZ -0.00773 -0.07215 -0.01108 0.00644 -0.05560 36 3S -0.41360 -0.22415 0.23387 -0.03207 0.17469 37 3PX -0.22847 -0.14690 -0.12344 0.05406 -0.34835 38 3PY -0.02015 0.04481 0.08468 -0.21906 0.02464 39 3PZ 0.24531 0.11881 -0.26529 -0.14581 0.02328 40 4XX -0.10306 0.00798 -0.02615 0.11887 0.00610 41 4YY 0.11531 0.00379 -0.06463 -0.01283 -0.03030 42 4ZZ 0.00419 -0.06785 0.13423 -0.13265 0.00367 43 4XY 0.00627 0.11772 0.00373 -0.05027 0.26688 44 4XZ 0.20284 0.01732 0.10452 -0.01622 0.03477 45 4YZ 0.04245 0.04630 -0.12756 -0.07262 0.02052 46 6 H 1S 0.08771 0.12223 0.06046 -0.08430 0.20016 47 2S 0.07005 0.04657 -0.01553 -0.05905 0.00296 48 3PX -0.02099 0.00336 0.10039 -0.01217 0.24960 49 3PY -0.05813 -0.04094 0.06884 0.07770 0.12557 50 3PZ 0.06264 -0.03814 0.14156 0.06540 0.08044 51 7 H 1S -0.05964 -0.01654 0.04185 0.13314 -0.03423 52 2S 0.00797 0.02007 0.01204 0.08480 -0.02003 53 3PX 0.01554 0.12283 -0.07601 -0.03029 -0.15382 54 3PY -0.02027 -0.02082 0.00372 0.07486 -0.02931 55 3PZ -0.05141 -0.00349 0.03626 0.04319 -0.00122 56 8 H 1S 0.09354 -0.07013 -0.02478 -0.05176 -0.17785 57 2S -0.14875 0.02737 0.02385 0.01421 -0.13811 58 3PX 0.01938 0.04442 0.05088 0.02062 0.22532 59 3PY -0.09240 0.03346 -0.10198 0.02101 -0.19683 60 3PZ -0.11502 0.06189 -0.02723 0.03076 -0.14085 61 9 C 1S -0.02597 -0.00001 0.00519 0.00000 -0.01554 62 2S -0.32874 -0.00014 -0.04541 -0.00003 -0.05510 63 2PX -0.02059 -0.00003 0.08228 0.00002 -0.04510 64 2PY 0.04853 -0.00002 0.04411 0.00000 0.02075 65 2PZ -0.00001 -0.00691 0.00001 -0.00106 -0.00008 66 3S 1.12270 0.00080 -0.49989 0.00005 0.33594 67 3PX -0.63334 -0.00036 0.32863 -0.00009 -0.15776 68 3PY 0.26396 -0.00009 0.05637 0.00005 -0.15362 69 3PZ -0.00042 0.12926 0.00013 0.06349 0.00030 70 4XX 0.16718 0.00008 0.00791 0.00001 0.04998 71 4YY -0.31739 -0.00004 0.06564 -0.00002 -0.02515 72 4ZZ 0.16701 -0.00002 -0.07742 0.00002 -0.04607 73 4XY -0.01948 0.00011 -0.21536 0.00006 0.01655 74 4XZ 0.00017 -0.05980 -0.00002 -0.03257 0.00004 75 4YZ 0.00004 -0.01729 -0.00018 -0.01212 0.00024 76 10 H 1S -0.18468 0.01148 0.05895 0.00489 -0.02184 77 2S -0.09415 0.03517 0.00273 0.01596 0.03834 78 3PX -0.06049 -0.02382 -0.01759 0.23331 0.00042 79 3PY -0.10599 0.07389 0.05365 -0.39620 0.01274 80 3PZ -0.06521 0.06699 0.00146 -0.25066 -0.00946 81 11 H 1S -0.18458 -0.01156 0.05911 -0.00494 -0.02218 82 2S -0.09401 -0.03531 0.00256 -0.01597 0.03823 83 3PX -0.06041 0.02379 -0.01754 -0.23319 0.00040 84 3PY -0.10592 -0.07390 0.05362 0.39612 0.01284 85 3PZ 0.06516 0.06703 -0.00135 -0.25084 0.00915 86 12 H 1S 0.03357 0.00003 -0.18411 0.00005 -0.03587 87 2S 0.07613 -0.00005 0.07132 0.00000 -0.02609 88 3PX 0.11843 0.00010 -0.17690 -0.00008 0.02913 89 3PY 0.10029 0.00003 -0.05166 0.00003 0.04977 90 3PZ 0.00006 -0.08350 -0.00003 0.52842 0.00001 91 13 C 1S -0.10563 -0.00001 -0.00120 0.00000 -0.02630 92 2S -1.00566 -0.00024 0.12165 -0.00006 -0.27683 93 2PX 0.17767 -0.00001 0.05375 0.00001 0.04756 94 2PY -0.10885 0.00005 0.00047 -0.00002 -0.06717 95 2PZ 0.00002 0.07070 0.00004 -0.03234 0.00001 96 3S 7.51259 0.00159 -1.06596 0.00030 2.13753 97 3PX -1.51170 -0.00043 0.27294 -0.00008 -0.39695 98 3PY -1.60048 -0.00002 -0.71953 -0.00001 -0.23833 99 3PZ 0.00038 -0.28866 0.00003 0.19955 0.00018 100 4XX -0.10202 -0.00001 -0.05618 0.00001 0.01212 101 4YY 0.09660 -0.00032 0.47656 0.00003 -0.03183 102 4ZZ -0.01306 0.00032 -0.38785 -0.00003 0.03256 103 4XY 0.04647 -0.00015 0.21796 0.00000 -0.03394 104 4XZ -0.00023 -0.06012 -0.00001 0.03213 -0.00005 105 4YZ 0.00004 -0.33094 -0.00037 0.01444 0.00005 106 14 H 1S -0.35961 0.22393 0.19588 -0.02378 -0.12319 107 2S -0.27644 0.00759 0.18867 -0.08291 -0.13475 108 3PX -0.02658 -0.04689 0.02020 0.00399 0.00985 109 3PY -0.00962 0.03075 0.20898 0.01516 -0.07398 110 3PZ -0.02408 0.11613 -0.07924 -0.03763 0.01987 111 15 H 1S -0.35959 -0.22422 0.19573 0.02377 -0.12312 112 2S -0.27642 -0.00776 0.18858 0.08282 -0.13471 113 3PX -0.02643 0.04683 0.02021 -0.00396 0.00984 114 3PY -0.00965 -0.03092 0.20900 -0.01519 -0.07392 115 3PZ 0.02403 0.11606 0.07923 -0.03762 -0.01979 116 16 N 1S 0.03898 0.00000 0.02621 0.00001 0.01696 117 2S 0.54127 0.00003 -0.00605 0.00004 0.39258 118 2PX -0.10470 0.00005 -0.04601 -0.00003 -0.08445 119 2PY 0.25478 0.00002 -0.02184 0.00000 0.01345 120 2PZ -0.00027 0.07633 0.00010 0.03808 0.00001 121 3S -2.11864 -0.00006 -0.52349 -0.00019 -1.11579 122 3PX 0.95123 -0.00054 0.80850 0.00009 0.31222 123 3PY -1.67142 -0.00050 0.57221 -0.00005 -0.26695 124 3PZ 0.00086 -0.10611 -0.00023 -0.08969 0.00000 125 4XX 0.13562 0.00013 -0.18503 0.00002 0.02106 126 4YY -0.00723 -0.00008 0.26267 0.00000 -0.02630 127 4ZZ 0.01013 -0.00006 0.03821 0.00001 0.02535 128 4XY 0.04026 -0.00002 0.10525 0.00001 0.01527 129 4XZ 0.00003 0.00226 0.00011 0.00996 0.00002 130 4YZ -0.00009 0.08798 0.00005 0.02666 -0.00001 131 17 C 1S 0.02262 0.00001 -0.00073 0.00000 0.01051 132 2S 0.66903 0.00025 -0.31653 0.00000 0.12799 133 2PX 0.08253 0.00016 -0.28919 -0.00001 0.03979 134 2PY 0.14283 0.00004 0.02744 -0.00001 0.06205 135 2PZ -0.00007 -0.05437 0.00000 -0.01274 0.00000 136 3S -0.78645 0.00055 -1.05186 -0.00009 0.06646 137 3PX -5.27402 -0.00175 1.56858 -0.00009 -1.51260 138 3PY -2.54275 -0.00107 1.19859 -0.00006 -0.90298 139 3PZ 0.00052 0.05748 -0.00026 -0.00763 0.00009 140 4XX -0.08419 0.00005 -0.12032 0.00001 0.10398 141 4YY -0.10924 -0.00020 0.04722 -0.00002 0.25407 142 4ZZ 0.05246 0.00012 0.11197 0.00001 -0.36812 143 4XY 0.18794 0.00005 0.06965 -0.00001 -0.15851 144 4XZ -0.00006 0.24839 0.00012 0.07310 -0.00003 145 4YZ 0.00002 -0.45754 -0.00024 -0.15298 -0.00006 146 18 N 1S 0.03928 0.00002 -0.01727 0.00000 0.00912 147 2S 0.71698 0.00041 -0.45222 0.00000 0.28271 148 2PX -0.11484 0.00002 -0.05218 0.00000 0.00133 149 2PY -0.00063 -0.00003 0.06379 0.00000 -0.02324 150 2PZ -0.00003 -0.00330 -0.00001 0.00143 -0.00001 151 3S -5.19757 -0.00229 2.42947 -0.00006 -1.71570 152 3PX -1.19557 -0.00067 0.79670 -0.00001 -0.46854 153 3PY -0.74239 -0.00024 0.16635 0.00000 -0.17883 154 3PZ 0.00016 0.00251 -0.00002 -0.00207 0.00008 155 4XX 0.29420 -0.00006 0.26729 -0.00001 -0.06507 156 4YY 0.19075 0.00032 -0.21582 0.00002 -0.26851 157 4ZZ -0.37412 -0.00022 -0.09549 0.00000 0.33901 158 4XY -0.16943 0.00006 -0.29440 0.00001 0.22726 159 4XZ 0.00016 -0.22815 -0.00011 -0.08544 0.00003 160 4YZ -0.00010 0.67047 0.00038 0.15825 0.00007 106 107 108 109 110 V V V V V Eigenvalues -- 1.82647 1.83817 1.86024 1.86804 1.89068 1 1 C 1S 0.00251 -0.00846 -0.02038 0.00810 0.00122 2 2S -0.04859 0.03191 -0.05563 0.01964 -0.00636 3 2PX 0.02876 -0.02619 -0.02429 -0.07808 -0.04847 4 2PY -0.02014 0.01500 0.06918 0.06880 -0.11267 5 2PZ -0.01763 0.08712 -0.00959 -0.03211 0.07863 6 3S 0.03195 0.27046 0.43519 -0.16035 -0.02328 7 3PX -0.14768 -0.06700 0.19362 0.03776 0.27116 8 3PY 0.00574 0.18345 -0.05016 -0.20721 0.55348 9 3PZ 0.00546 0.06306 0.23043 -0.02906 -0.41299 10 4XX 0.01206 -0.09426 0.12310 0.08886 -0.34005 11 4YY -0.02258 -0.07480 0.04958 0.09518 0.10800 12 4ZZ 0.03338 0.14332 -0.24467 -0.15931 0.24190 13 4XY 0.05595 0.01945 -0.12971 -0.22890 -0.04494 14 4XZ -0.01739 -0.10933 0.04262 -0.11608 -0.00295 15 4YZ 0.00174 -0.08010 0.04396 0.10974 -0.20121 16 2 H 1S -0.05101 0.00492 -0.03040 0.08112 0.31635 17 2S -0.04515 0.03974 0.01945 -0.06329 0.03850 18 3PX -0.14396 -0.08199 -0.04895 -0.10488 -0.09762 19 3PY 0.29072 0.09148 0.11084 0.10411 -0.09174 20 3PZ -0.17011 -0.05892 -0.10072 0.01775 0.06651 21 3 H 1S -0.00731 -0.13384 0.10933 0.16449 -0.40274 22 2S -0.01167 -0.01492 0.01274 -0.02607 -0.06613 23 3PX 0.38837 0.23101 0.03886 0.02545 0.00393 24 3PY -0.03904 -0.13359 0.11168 0.11616 -0.18733 25 3PZ 0.01326 0.02461 -0.02690 -0.01644 0.08855 26 4 H 1S 0.04631 0.08209 -0.26105 -0.19074 0.11977 27 2S 0.03279 -0.00869 0.02520 -0.00340 0.00126 28 3PX -0.18663 -0.08955 -0.13474 -0.17161 -0.04508 29 3PY -0.26153 -0.17396 0.00508 0.01749 -0.13886 30 3PZ 0.19102 0.10218 -0.03841 -0.09411 0.13208 31 5 C 1S -0.00254 -0.00845 0.02040 0.00807 -0.00145 32 2S 0.04877 0.03180 0.05558 0.01959 0.00560 33 2PX -0.02870 -0.02607 0.02426 -0.07809 0.04727 34 2PY 0.02028 0.01492 -0.06911 0.06891 0.11246 35 2PZ -0.01794 -0.08714 -0.00945 0.03206 0.07740 36 3S -0.03118 0.27060 -0.43541 -0.15972 0.03192 37 3PX 0.14702 -0.06746 -0.19376 0.03785 -0.26658 38 3PY -0.00549 0.18361 0.04988 -0.20733 -0.54907 39 3PZ 0.00555 -0.06296 0.23025 0.02884 -0.41565 40 4XX -0.01226 -0.09436 -0.12284 0.08894 0.33639 41 4YY 0.02241 -0.07488 -0.04948 0.09522 -0.10767 42 4ZZ -0.03313 0.14358 0.24439 -0.15952 -0.23872 43 4XY -0.05535 0.01966 0.12959 -0.22895 0.04205 44 4XZ -0.01722 0.10935 0.04250 0.11615 -0.00289 45 4YZ 0.00198 0.08022 0.04371 -0.10989 -0.20179 46 6 H 1S -0.04575 0.08236 0.26088 -0.19100 -0.12137 47 2S -0.03290 -0.00866 -0.02521 -0.00340 -0.00194 48 3PX 0.18683 -0.08981 0.13463 -0.17173 0.04435 49 3PY 0.26137 -0.17450 -0.00502 0.01758 0.13869 50 3PZ 0.19083 -0.10254 -0.03822 0.09415 0.13340 51 7 H 1S 0.00696 -0.13399 -0.10893 0.16462 0.40058 52 2S 0.01163 -0.01502 -0.01280 -0.02607 0.06554 53 3PX -0.38812 0.23173 -0.03876 0.02542 -0.00708 54 3PY 0.03868 -0.13375 -0.11139 0.11629 0.18539 55 3PZ 0.01310 -0.02460 -0.02683 0.01646 0.08901 56 8 H 1S 0.05073 0.00479 0.03028 0.08103 -0.31283 57 2S 0.04487 0.03965 -0.01945 -0.06335 -0.03884 58 3PX 0.14424 -0.08224 0.04894 -0.10487 0.09583 59 3PY -0.29089 0.09200 -0.11068 0.10420 0.08995 60 3PZ -0.17013 0.05909 -0.10056 -0.01773 0.06442 61 9 C 1S -0.00002 -0.00149 0.00000 0.00116 0.00008 62 2S -0.00018 -0.09236 0.00007 -0.03428 0.00032 63 2PX 0.00000 0.08859 -0.00002 -0.03244 -0.00013 64 2PY -0.00004 -0.05944 0.00006 0.11570 -0.00025 65 2PZ 0.05582 -0.00008 -0.15296 0.00006 -0.12917 66 3S 0.00062 -0.06471 -0.00022 -0.11517 -0.00007 67 3PX -0.00047 -0.22726 0.00012 0.10969 -0.00119 68 3PY 0.00022 0.54107 -0.00021 -0.10528 -0.00032 69 3PZ -0.23734 0.00036 0.50599 -0.00014 0.66677 70 4XX -0.00011 -0.18125 0.00012 0.27236 0.00159 71 4YY -0.00013 -0.08987 0.00009 -0.09301 0.00012 72 4ZZ 0.00023 0.28500 -0.00023 -0.15945 -0.00097 73 4XY 0.00030 0.19045 -0.00030 -0.23241 0.00212 74 4XZ -0.01321 -0.00010 0.10373 0.00006 -0.07051 75 4YZ -0.17578 0.00041 0.46548 -0.00026 0.33601 76 10 H 1S -0.12537 -0.17887 0.34993 0.11517 0.31109 77 2S -0.04303 -0.05294 0.02856 -0.00249 0.06311 78 3PX -0.01085 0.06707 -0.07534 -0.10654 -0.09683 79 3PY 0.06866 -0.12619 -0.03857 0.05980 0.11953 80 3PZ 0.13987 0.01943 -0.26885 -0.05943 -0.09532 81 11 H 1S 0.12496 -0.17935 -0.34966 0.11547 -0.31007 82 2S 0.04298 -0.05310 -0.02848 -0.00249 -0.06395 83 3PX 0.01097 0.06720 0.07530 -0.10666 0.09755 84 3PY -0.06884 -0.12615 0.03867 0.05974 -0.11881 85 3PZ 0.13987 -0.01976 -0.26877 0.05965 -0.09509 86 12 H 1S 0.00025 0.29372 -0.00025 -0.24334 0.00104 87 2S 0.00004 0.11194 0.00002 0.04695 -0.00061 88 3PX 0.00009 0.02382 -0.00002 -0.02686 0.00078 89 3PY -0.00014 -0.20971 0.00016 0.20586 0.00011 90 3PZ -0.02651 -0.00008 -0.07710 0.00000 -0.27864 91 13 C 1S -0.00005 -0.02906 -0.00001 -0.05152 0.00011 92 2S -0.00060 -0.28637 0.00007 -0.27567 0.00208 93 2PX 0.00011 0.10226 0.00001 0.10148 0.00017 94 2PY -0.00007 -0.02586 -0.00005 -0.07493 -0.00037 95 2PZ -0.00828 -0.00001 -0.09148 0.00007 -0.01196 96 3S 0.00406 1.48843 -0.00036 2.07283 -0.00871 97 3PX -0.00104 -0.39679 0.00027 -0.26519 0.00482 98 3PY -0.00094 -0.83065 0.00027 -0.45752 0.00148 99 3PZ 0.03112 0.00025 0.18680 0.00003 0.20148 100 4XX 0.00007 0.01869 0.00007 -0.04971 -0.00074 101 4YY 0.00013 0.27645 -0.00005 -0.05299 0.00058 102 4ZZ -0.00013 -0.23674 -0.00009 0.00005 -0.00009 103 4XY 0.00001 0.11663 0.00007 0.22855 -0.00178 104 4XZ 0.05137 -0.00014 -0.09572 0.00000 -0.02585 105 4YZ -0.00143 -0.00005 0.26828 -0.00014 -0.02971 106 14 H 1S -0.00411 -0.00530 -0.16423 -0.16223 -0.02451 107 2S -0.01595 -0.00102 -0.00869 -0.01808 -0.06327 108 3PX 0.01146 0.04493 -0.05705 -0.00313 0.02777 109 3PY 0.05489 0.03702 0.04317 -0.05231 -0.00982 110 3PZ -0.05792 -0.01099 -0.16853 -0.00467 0.02467 111 15 H 1S 0.00378 -0.00519 0.16419 -0.16243 0.02532 112 2S 0.01564 -0.00103 0.00868 -0.01805 0.06343 113 3PX -0.01136 0.04493 0.05711 -0.00322 -0.02832 114 3PY -0.05506 0.03715 -0.04326 -0.05226 0.01010 115 3PZ -0.05796 0.01102 -0.16852 0.00488 0.02485 116 16 N 1S 0.00004 0.02186 -0.00001 -0.01392 0.00060 117 2S 0.00075 0.41489 -0.00005 0.25904 0.00085 118 2PX -0.00013 -0.11264 -0.00002 -0.18766 -0.00084 119 2PY -0.00003 -0.01115 0.00007 0.12565 -0.00053 120 2PZ 0.01176 -0.00001 -0.11272 0.00005 0.03032 121 3S -0.00231 -1.32526 0.00031 -0.37354 -0.01086 122 3PX 0.00071 0.85700 0.00004 0.73596 0.00028 123 3PY -0.00031 0.02018 -0.00011 -0.52330 0.00218 124 3PZ -0.02039 0.00004 0.35837 -0.00014 -0.07169 125 4XX 0.00005 -0.02991 -0.00002 -0.03419 0.00061 126 4YY -0.00001 0.06687 -0.00001 -0.03139 0.00054 127 4ZZ 0.00003 0.01206 0.00000 -0.02106 0.00096 128 4XY 0.00006 0.07422 -0.00001 0.01670 -0.00031 129 4XZ -0.02124 0.00009 0.02978 -0.00002 0.03095 130 4YZ 0.02873 -0.00003 0.01040 0.00000 -0.01466 131 17 C 1S 0.00001 0.00011 0.00000 -0.00546 0.00000 132 2S 0.00024 0.03488 -0.00012 0.06341 -0.00133 133 2PX -0.00003 -0.15695 -0.00006 -0.09632 0.00048 134 2PY 0.00006 -0.01306 -0.00006 0.00903 0.00010 135 2PZ -0.03412 0.00004 0.00182 -0.00001 -0.03221 136 3S -0.00075 -1.44086 0.00001 -0.58605 0.00579 137 3PX -0.00260 -0.13194 0.00063 -0.76335 0.00695 138 3PY -0.00139 0.14099 0.00025 -0.40551 0.00296 139 3PZ 0.10563 -0.00020 -0.08463 0.00016 -0.07938 140 4XX 0.00015 0.02199 0.00002 0.08254 0.00001 141 4YY 0.00040 0.24598 -0.00004 0.22811 0.00079 142 4ZZ -0.00062 -0.32784 0.00002 -0.40514 0.00003 143 4XY -0.00024 -0.13500 0.00000 -0.14051 -0.00072 144 4XZ 0.08700 -0.00006 0.05931 0.00003 -0.04428 145 4YZ -0.12012 -0.00003 -0.16709 -0.00009 0.06291 146 18 N 1S 0.00001 -0.00537 0.00000 0.00265 0.00000 147 2S 0.00030 -0.23679 -0.00014 -0.03849 0.00052 148 2PX -0.00006 -0.05955 -0.00001 -0.06580 0.00076 149 2PY -0.00004 -0.00704 -0.00002 -0.02880 0.00031 150 2PZ 0.01940 -0.00002 -0.00954 0.00001 -0.00926 151 3S -0.00239 0.75554 0.00067 -0.42776 0.00314 152 3PX -0.00055 0.35670 0.00017 -0.02286 -0.00021 153 3PY -0.00026 0.07954 0.00014 -0.03324 0.00028 154 3PZ -0.05505 0.00007 0.03345 -0.00002 0.04425 155 4XX -0.00006 0.04700 -0.00006 0.00747 -0.00074 156 4YY -0.00047 -0.35359 0.00007 -0.29678 0.00024 157 4ZZ 0.00053 0.29150 -0.00002 0.28382 0.00075 158 4XY 0.00032 0.05998 0.00003 0.12584 0.00014 159 4XZ -0.08402 0.00008 -0.06521 0.00000 0.08623 160 4YZ 0.12092 0.00007 0.15197 0.00008 -0.01380 111 112 113 114 115 V V V V V Eigenvalues -- 1.89079 1.90521 1.90854 1.92021 1.94659 1 1 C 1S 0.01811 0.00369 0.01077 -0.00182 -0.00341 2 2S 0.05635 -0.00633 0.01577 -0.03095 -0.04129 3 2PX 0.09185 -0.00405 -0.07536 0.14441 0.05168 4 2PY 0.01190 -0.13413 -0.03468 -0.01902 -0.05847 5 2PZ -0.09555 -0.00640 -0.07926 -0.00544 0.00973 6 3S -0.68528 -0.37567 -0.57273 0.10314 0.04029 7 3PX -0.33737 -0.07172 0.35062 -0.51282 -0.27954 8 3PY -0.35009 0.03388 -0.33094 0.06996 0.24702 9 3PZ -0.22717 -0.36522 -0.33075 0.00199 -0.10938 10 4XX 0.28391 -0.06209 0.12963 0.09001 -0.09165 11 4YY -0.03113 -0.02542 0.01670 -0.06372 0.04640 12 4ZZ -0.24404 0.02921 -0.19192 -0.03352 0.05071 13 4XY 0.22268 0.03298 -0.20057 0.35048 0.13935 14 4XZ -0.00494 -0.04781 0.04957 -0.10227 -0.02437 15 4YZ -0.06393 -0.38499 -0.26450 -0.01601 -0.03783 16 2 H 1S -0.26550 0.02562 0.15470 -0.32956 -0.05802 17 2S 0.02387 0.06368 0.03673 0.00767 -0.05212 18 3PX 0.13716 -0.04836 -0.00248 0.24968 0.05660 19 3PY 0.13685 0.03364 -0.04843 -0.06721 -0.08089 20 3PZ -0.15364 0.16407 0.17504 -0.10321 0.11181 21 3 H 1S 0.15663 -0.25882 -0.02095 -0.01183 -0.13820 22 2S 0.04758 0.07765 0.07780 -0.01463 0.00823 23 3PX 0.23390 0.02253 -0.26067 0.18215 -0.10846 24 3PY 0.14688 -0.17957 0.07947 0.01518 -0.05175 25 3PZ 0.04340 0.09577 0.07129 0.02907 0.00941 26 4 H 1S 0.12068 0.10296 -0.22749 0.26789 0.18303 27 2S 0.05433 0.05598 0.02175 0.02715 0.05083 28 3PX 0.05424 -0.01632 -0.00753 0.25418 0.08617 29 3PY 0.01727 -0.07343 0.19969 0.03706 -0.01542 30 3PZ 0.10794 0.17020 -0.05000 0.10316 -0.03675 31 5 C 1S 0.01808 0.00369 0.01078 0.00184 0.00341 32 2S 0.05629 -0.00629 0.01589 0.03099 0.04121 33 2PX 0.09239 -0.00399 -0.07523 -0.14456 -0.05171 34 2PY 0.01338 -0.13418 -0.03473 0.01889 0.05844 35 2PZ 0.09661 0.00636 0.07919 -0.00538 0.00971 36 3S -0.68460 -0.37570 -0.57307 -0.10407 -0.04020 37 3PX -0.34075 -0.07202 0.34993 0.51341 0.27962 38 3PY -0.35719 0.03433 -0.33069 -0.07031 -0.24700 39 3PZ 0.22170 0.36535 0.33123 0.00270 -0.10917 40 4XX 0.28834 -0.06227 0.12956 -0.08996 0.09163 41 4YY -0.03251 -0.02529 0.01679 0.06379 -0.04637 42 4ZZ -0.24724 0.02928 -0.19194 0.03330 -0.05073 43 4XY 0.22303 0.03309 -0.20017 -0.35081 -0.13938 44 4XZ 0.00502 0.04784 -0.04930 -0.10231 -0.02432 45 4YZ 0.06138 0.38506 0.26451 -0.01560 -0.03783 46 6 H 1S 0.11891 0.10324 -0.22700 -0.26817 -0.18307 47 2S 0.05431 0.05601 0.02176 -0.02710 -0.05082 48 3PX 0.05471 -0.01615 -0.00713 -0.25425 -0.08619 49 3PY 0.01903 -0.07354 0.19976 -0.03680 0.01541 50 3PZ -0.10619 -0.17026 0.04977 0.10310 -0.03679 51 7 H 1S 0.16182 -0.25901 -0.02112 0.01165 0.13817 52 2S 0.04842 0.07762 0.07781 0.01479 -0.00829 53 3PX 0.23382 0.02262 -0.26047 -0.18256 0.10845 54 3PY 0.14932 -0.17969 0.07936 -0.01519 0.05172 55 3PZ -0.04221 -0.09578 -0.07142 0.02890 0.00942 56 8 H 1S -0.26947 0.02559 0.15444 0.32988 0.05805 57 2S 0.02328 0.06375 0.03672 -0.00752 0.05212 58 3PX 0.13826 -0.04820 -0.00208 -0.24972 -0.05666 59 3PY 0.13813 0.03351 -0.04869 0.06712 0.08094 60 3PZ 0.15450 -0.16408 -0.17497 -0.10365 0.11174 61 9 C 1S -0.01210 0.02935 0.01718 0.00002 0.00001 62 2S -0.04987 0.10465 0.06350 0.00007 0.00010 63 2PX 0.02720 0.05289 0.14504 0.00012 -0.00001 64 2PY 0.03688 0.13580 -0.05899 -0.00001 0.00001 65 2PZ -0.00080 0.00002 0.00007 -0.06716 0.05566 66 3S -0.01430 -1.09293 -0.78151 -0.00083 -0.00029 67 3PX 0.18308 0.79465 0.10179 0.00027 0.00015 68 3PY 0.06820 -0.22490 0.66284 0.00037 0.00002 69 3PZ 0.00418 0.00013 -0.00014 0.08132 -0.22023 70 4XX -0.25407 -0.02299 -0.30860 -0.00015 -0.00006 71 4YY -0.00187 0.20528 -0.07008 0.00003 -0.00002 72 4ZZ 0.14030 -0.16155 0.36502 0.00013 0.00007 73 4XY -0.34949 -0.29793 0.00793 -0.00007 0.00000 74 4XZ -0.00050 0.00006 -0.00013 -0.00993 0.06042 75 4YZ 0.00204 -0.00014 -0.00005 0.17002 -0.11717 76 10 H 1S -0.07837 0.20174 -0.15821 0.10273 -0.11657 77 2S 0.06750 0.05942 0.05543 -0.02405 0.00959 78 3PX -0.05740 -0.14493 0.04454 -0.14107 -0.00817 79 3PY -0.05774 0.09443 -0.14148 -0.01811 0.12031 80 3PZ 0.01369 -0.00189 0.03662 -0.13888 0.15576 81 11 H 1S -0.08222 0.20180 -0.15807 -0.10278 0.11657 82 2S 0.06670 0.05941 0.05542 0.02413 -0.00952 83 3PX -0.05616 -0.14501 0.04436 0.14112 0.00809 84 3PY -0.05925 0.09450 -0.14145 0.01798 -0.12030 85 3PZ -0.01486 0.00182 -0.03644 -0.13887 0.15579 86 12 H 1S -0.16311 -0.26989 0.32984 0.00016 0.00002 87 2S 0.09779 0.00015 0.09331 0.00003 0.00001 88 3PX -0.11713 -0.12541 -0.03348 -0.00001 0.00000 89 3PY -0.02443 0.12419 -0.22195 -0.00012 -0.00001 90 3PZ -0.00179 0.00003 0.00018 -0.16835 -0.04051 91 13 C 1S -0.01627 0.04640 0.01825 0.00004 0.00000 92 2S -0.31663 0.44277 0.09447 0.00035 -0.00002 93 2PX -0.03101 -0.13873 -0.03159 -0.00005 0.00000 94 2PY 0.06027 0.01060 0.07380 0.00006 -0.00006 95 2PZ -0.00006 -0.00002 -0.00004 0.04710 -0.24284 96 3S 1.29225 -2.99153 -1.23859 -0.00264 0.00002 97 3PX -0.78547 0.59640 -0.51236 0.00016 -0.00011 98 3PY -0.19448 0.92558 0.27538 0.00054 0.00027 99 3PZ 0.00125 -0.00022 -0.00015 -0.13953 0.99819 100 4XX 0.10653 -0.36634 0.00983 -0.00010 0.00005 101 4YY -0.09242 0.02012 -0.07923 -0.00005 0.00018 102 4ZZ 0.02250 0.27914 0.05276 0.00010 -0.00023 103 4XY 0.29262 0.08908 0.32999 0.00019 0.00010 104 4XZ -0.00024 0.00007 -0.00011 -0.01934 0.15229 105 4YZ -0.00025 0.00013 0.00008 -0.09759 0.50923 106 14 H 1S -0.06420 -0.01269 0.07392 0.06252 -0.48247 107 2S -0.00947 0.15991 0.08443 0.01507 -0.03277 108 3PX 0.04974 0.03044 0.02991 0.02714 -0.08616 109 3PY -0.02426 -0.05990 -0.02339 -0.03582 -0.04076 110 3PZ 0.01334 -0.05964 -0.01184 0.09332 -0.27483 111 15 H 1S -0.06402 -0.01261 0.07391 -0.06231 0.48249 112 2S -0.00863 0.15979 0.08443 -0.01483 0.03272 113 3PX 0.04935 0.03050 0.02999 -0.02707 0.08623 114 3PY -0.02409 -0.05991 -0.02351 0.03585 0.04063 115 3PZ -0.01287 0.05957 0.01169 0.09336 -0.27486 116 16 N 1S -0.10050 -0.12018 -0.13137 -0.00010 -0.00001 117 2S -0.14843 -0.44594 -0.38426 -0.00042 -0.00002 118 2PX 0.13127 -0.04194 -0.01492 -0.00003 -0.00001 119 2PY 0.07842 -0.10545 -0.05811 -0.00008 0.00002 120 2PZ 0.00022 0.00000 0.00000 -0.05653 0.05051 121 3S 1.83475 3.02194 3.06293 0.00275 0.00030 122 3PX -0.06419 -0.03002 -0.10996 -0.00012 0.00005 123 3PY -0.31633 0.53666 0.16367 0.00035 0.00001 124 3PZ -0.00045 -0.00015 0.00007 0.12183 -0.11815 125 4XX -0.10365 -0.16780 -0.18800 -0.00018 0.00000 126 4YY -0.09169 -0.13463 -0.12628 -0.00010 -0.00005 127 4ZZ -0.15549 -0.10419 -0.13770 -0.00007 0.00000 128 4XY 0.04806 -0.01652 0.01155 -0.00001 0.00000 129 4XZ 0.00019 -0.00001 -0.00008 0.05516 0.01787 130 4YZ -0.00010 0.00001 0.00002 0.03853 0.00166 131 17 C 1S 0.00013 -0.00396 -0.00401 -0.00001 0.00000 132 2S 0.19688 -0.07216 -0.27047 -0.00030 -0.00004 133 2PX -0.08040 0.06920 -0.17473 -0.00011 -0.00003 134 2PY -0.01268 0.07038 0.02018 -0.00003 -0.00001 135 2PZ -0.00022 0.00005 0.00001 -0.05311 0.11703 136 3S -0.87663 0.81860 0.16248 0.00043 -0.00004 137 3PX -1.07911 1.57844 0.55545 0.00173 0.00005 138 3PY -0.47885 0.74721 -0.00738 0.00072 -0.00011 139 3PZ -0.00030 -0.00026 0.00000 0.17373 -0.30770 140 4XX 0.00228 0.01983 0.08271 0.00005 0.00001 141 4YY -0.13211 0.00458 -0.04939 -0.00005 -0.00013 142 4ZZ 0.00511 0.06932 -0.01849 0.00005 0.00010 143 4XY 0.11455 -0.08098 -0.03493 -0.00004 0.00000 144 4XZ -0.00026 -0.00006 0.00000 0.12895 0.01244 145 4YZ 0.00043 0.00006 0.00002 -0.14308 -0.35312 146 18 N 1S -0.00009 -0.00305 -0.00098 -0.00001 0.00000 147 2S -0.07810 -0.05767 -0.11015 -0.00023 -0.00004 148 2PX -0.11846 0.08341 -0.02553 0.00002 -0.00001 149 2PY -0.04983 0.04452 -0.03439 0.00000 -0.00002 150 2PZ -0.00004 -0.00002 0.00000 0.01715 -0.04546 151 3S -0.50828 1.12214 0.39911 0.00151 0.00006 152 3PX 0.02437 0.19043 0.08016 0.00033 0.00002 153 3PY -0.04320 0.07663 0.11027 0.00020 0.00006 154 3PZ 0.00025 0.00001 -0.00002 -0.05606 0.07979 155 4XX 0.12269 0.04223 0.07706 0.00002 -0.00001 156 4YY -0.03641 -0.06561 -0.07414 0.00000 0.00006 157 4ZZ -0.12436 0.05373 -0.00157 0.00000 -0.00004 158 4XY -0.02769 -0.14033 -0.05546 -0.00009 -0.00003 159 4XZ 0.00055 -0.00001 0.00001 -0.02980 -0.26980 160 4YZ -0.00009 -0.00004 0.00000 0.11462 0.11575 116 117 118 119 120 V V V V V Eigenvalues -- 1.97175 2.07532 2.10265 2.11236 2.16842 1 1 C 1S 0.00704 -0.00755 -0.01440 -0.03411 -0.01362 2 2S -0.04578 -0.18673 0.11113 0.18200 0.07284 3 2PX 0.00222 0.04163 0.05395 0.03705 -0.06817 4 2PY -0.06634 -0.05574 0.02480 0.17436 0.01877 5 2PZ -0.01343 -0.03462 0.12749 0.16208 0.08777 6 3S -0.17830 0.17666 0.33244 0.82414 0.26014 7 3PX 0.06214 -0.20858 0.24481 -0.02636 -0.32815 8 3PY 0.18718 0.06542 -0.00305 0.58148 -0.02928 9 3PZ -0.20380 -0.02618 0.39769 0.50793 0.24753 10 4XX -0.08717 -0.01815 -0.04439 -0.15330 -0.08281 11 4YY 0.13365 0.04747 -0.19263 0.13287 -0.08636 12 4ZZ -0.00908 0.01073 0.22706 -0.01154 0.12713 13 4XY -0.00844 0.03652 0.08933 0.03657 -0.18976 14 4XZ 0.00457 -0.02430 0.20275 -0.00957 -0.23607 15 4YZ -0.04027 0.05596 0.04389 0.28831 0.01942 16 2 H 1S 0.06879 -0.04938 0.02442 -0.03846 0.05753 17 2S 0.06819 -0.11791 0.04669 0.09754 -0.31983 18 3PX 0.00529 0.02295 -0.05376 0.04934 0.00623 19 3PY -0.09056 -0.01961 0.07762 -0.13324 -0.23924 20 3PZ 0.11741 0.02350 -0.07964 -0.10081 -0.31203 21 3 H 1S -0.08089 0.00222 0.00679 0.01922 -0.01331 22 2S -0.06406 -0.07586 0.12612 -0.08321 0.13297 23 3PX -0.02678 -0.05098 -0.11389 0.02576 0.10256 24 3PY -0.15519 -0.00719 0.05550 -0.21168 0.02164 25 3PZ -0.03428 -0.02169 0.05819 -0.27886 0.05930 26 4 H 1S 0.01626 0.02005 0.00180 0.01343 -0.03453 27 2S 0.06081 0.06523 -0.13423 0.10052 0.15029 28 3PX 0.00297 0.06437 -0.01613 -0.03138 0.10637 29 3PY -0.03054 0.04262 -0.18295 -0.10864 0.20017 30 3PZ 0.16938 0.05603 -0.31294 -0.03336 0.03618 31 5 C 1S 0.00705 0.00756 -0.01441 0.03411 -0.01361 32 2S -0.04575 0.18672 0.11117 -0.18198 0.07290 33 2PX 0.00223 -0.04159 0.05400 -0.03711 -0.06822 34 2PY -0.06639 0.05573 0.02484 -0.17438 0.01874 35 2PZ 0.01346 -0.03463 -0.12756 0.16208 -0.08776 36 3S -0.17869 -0.17673 0.33285 -0.82410 0.25979 37 3PX 0.06203 0.20862 0.24495 0.02648 -0.32782 38 3PY 0.18712 -0.06547 -0.00282 -0.58144 -0.02959 39 3PZ 0.20400 -0.02601 -0.39777 0.50785 -0.24753 40 4XX -0.08714 0.01819 -0.04438 0.15326 -0.08293 41 4YY 0.13363 -0.04747 -0.19256 -0.13288 -0.08638 42 4ZZ -0.00909 -0.01078 0.22698 0.01158 0.12727 43 4XY -0.00843 -0.03652 0.08932 -0.03661 -0.18971 44 4XZ -0.00457 -0.02434 -0.20286 -0.00967 0.23594 45 4YZ 0.04033 0.05598 -0.04389 0.28838 -0.01940 46 6 H 1S 0.01628 -0.02005 0.00181 -0.01343 -0.03454 47 2S 0.06086 -0.06524 -0.13420 -0.10066 0.15013 48 3PX 0.00305 -0.06443 -0.01624 0.03138 0.10640 49 3PY -0.03055 -0.04264 -0.18294 0.10853 0.20019 50 3PZ -0.16947 0.05602 0.31297 -0.03316 -0.03612 51 7 H 1S -0.08092 -0.00220 0.00675 -0.01928 -0.01328 52 2S -0.06405 0.07580 0.12607 0.08337 0.13305 53 3PX -0.02676 0.05099 -0.11388 -0.02577 0.10255 54 3PY -0.15520 0.00719 0.05540 0.21169 0.02171 55 3PZ 0.03426 -0.02168 -0.05813 -0.27894 -0.05935 56 8 H 1S 0.06881 0.04936 0.02444 0.03849 0.05753 57 2S 0.06819 0.11796 0.04669 -0.09740 -0.31976 58 3PX 0.00533 -0.02297 -0.05377 -0.04937 0.00608 59 3PY -0.09057 0.01969 0.07756 0.13334 -0.23914 60 3PZ -0.11739 0.02347 0.07965 -0.10090 0.31200 61 9 C 1S -0.01355 0.00000 -0.00299 0.00000 0.04113 62 2S 0.06220 0.00007 0.03242 0.00008 -0.17984 63 2PX -0.09134 -0.00004 0.03460 0.00001 0.22607 64 2PY 0.02517 0.00001 -0.07512 -0.00004 0.14809 65 2PZ -0.00003 0.01203 0.00005 -0.08829 0.00001 66 3S 0.29181 -0.00005 -0.00558 -0.00021 -0.99566 67 3PX -0.20859 0.00001 0.10943 0.00015 0.90037 68 3PY -0.07062 -0.00010 -0.29386 -0.00008 0.05555 69 3PZ -0.00007 0.03530 0.00010 -0.41361 0.00006 70 4XX 0.00879 0.00003 -0.25570 -0.00013 -0.33116 71 4YY -0.02396 0.00001 0.26729 0.00008 0.22590 72 4ZZ -0.04259 -0.00005 -0.02935 0.00004 0.15772 73 4XY -0.03366 0.00001 0.15519 0.00002 -0.05782 74 4XZ 0.00003 -0.02628 -0.00015 0.33575 -0.00003 75 4YZ -0.00002 -0.04488 -0.00007 0.14827 0.00002 76 10 H 1S -0.02880 -0.04381 -0.01036 0.00421 0.00587 77 2S 0.04942 0.06210 0.10861 -0.19132 0.11137 78 3PX -0.09776 -0.01522 -0.19158 0.21130 -0.37958 79 3PY 0.05431 0.01066 0.04612 0.18698 -0.06465 80 3PZ -0.01114 0.02376 0.06459 0.04660 0.02319 81 11 H 1S -0.02876 0.04385 -0.01031 -0.00413 0.00586 82 2S 0.04943 -0.06203 0.10853 0.19132 0.11149 83 3PX -0.09780 0.01526 -0.19145 -0.21127 -0.37969 84 3PY 0.05431 -0.01064 0.04623 -0.18692 -0.06476 85 3PZ 0.01111 0.02378 -0.06469 0.04652 -0.02329 86 12 H 1S -0.00801 -0.00002 0.01327 0.00000 0.04061 87 2S -0.00555 -0.00001 -0.14856 0.00003 -0.28080 88 3PX 0.12880 0.00000 0.27701 -0.00001 0.01786 89 3PY 0.24152 0.00001 0.19059 0.00003 0.05383 90 3PZ 0.00003 0.00065 -0.00001 0.17470 0.00005 91 13 C 1S -0.02019 0.00001 0.03108 0.00002 0.00284 92 2S -0.15788 0.00004 -0.35089 0.00011 0.25082 93 2PX 0.15601 -0.00002 -0.18534 -0.00009 -0.02162 94 2PY 0.06792 0.00000 0.15537 0.00003 -0.13455 95 2PZ 0.00000 -0.14608 0.00000 -0.03990 0.00000 96 3S 0.41562 -0.00056 -0.57803 -0.00138 -0.61687 97 3PX -0.42679 0.00012 -0.83283 0.00011 0.12569 98 3PY -0.15712 0.00042 0.44715 0.00031 0.37952 99 3PZ -0.00008 1.39432 -0.00017 -0.55166 0.00004 100 4XX 0.69574 -0.00003 -0.05229 -0.00009 -0.01044 101 4YY -0.25494 -0.00007 0.01176 0.00004 -0.06809 102 4ZZ -0.37096 0.00010 0.13941 0.00004 -0.00425 103 4XY 0.26826 -0.00001 0.39190 0.00000 -0.12750 104 4XZ -0.00009 -0.16979 -0.00001 -0.30166 0.00003 105 4YZ -0.00009 -0.18992 0.00000 0.10095 -0.00001 106 14 H 1S 0.15905 -0.13181 -0.02126 0.08748 0.04439 107 2S -0.16045 -0.53857 -0.03688 0.14490 -0.04179 108 3PX 0.12281 0.27351 0.19397 0.17432 0.03360 109 3PY 0.08491 0.44356 -0.13446 -0.17784 0.01824 110 3PZ 0.10487 -0.34287 -0.00331 0.06431 -0.04004 111 15 H 1S 0.15891 0.13183 -0.02129 -0.08742 0.04441 112 2S -0.16040 0.53863 -0.03692 -0.14486 -0.04171 113 3PX 0.12274 -0.27348 0.19407 -0.17415 0.03359 114 3PY 0.08487 -0.44371 -0.13453 0.17781 0.01817 115 3PZ -0.10485 -0.34265 0.00339 0.06428 0.03996 116 16 N 1S 0.00589 -0.00001 -0.00213 -0.00001 -0.02458 117 2S 0.05992 -0.00004 -0.03253 -0.00013 -0.14569 118 2PX 0.02953 -0.00002 -0.01379 -0.00002 -0.01860 119 2PY 0.07883 0.00001 0.03015 -0.00002 -0.03453 120 2PZ -0.00001 0.11907 -0.00001 -0.00377 0.00000 121 3S -0.17124 0.00020 0.11811 0.00057 0.89481 122 3PX -0.17480 -0.00012 -0.79509 -0.00060 0.92528 123 3PY -0.51878 -0.00006 1.22973 0.00059 0.92554 124 3PZ 0.00025 -0.46077 -0.00057 1.70637 0.00028 125 4XX 0.05033 -0.00005 0.24696 -0.00001 0.24365 126 4YY -0.13668 -0.00002 0.06712 -0.00001 -0.11185 127 4ZZ 0.10921 0.00006 -0.30594 0.00000 -0.22579 128 4XY -0.00711 -0.00004 -0.28770 -0.00004 0.30002 129 4XZ -0.00004 0.17262 0.00013 -0.05907 0.00009 130 4YZ -0.00001 -0.05488 0.00002 -0.44760 -0.00002 131 17 C 1S -0.01425 0.00000 -0.00213 0.00000 0.01007 132 2S -0.25591 -0.00007 -0.02832 -0.00008 -0.22156 133 2PX -0.32130 -0.00003 -0.12619 -0.00004 0.03736 134 2PY -0.27931 -0.00007 0.01573 -0.00005 0.01682 135 2PZ 0.00005 -0.22490 0.00003 -0.12416 -0.00001 136 3S -1.42093 0.00008 -0.62517 0.00016 1.05745 137 3PX 0.85013 0.00043 0.22217 0.00089 0.16323 138 3PY 0.35512 0.00011 -0.04998 0.00046 -0.31318 139 3PZ 0.00002 -0.51501 0.00006 0.25194 0.00000 140 4XX 0.02377 0.00002 0.09938 0.00001 -0.01367 141 4YY -0.06841 0.00001 -0.14987 -0.00001 0.13405 142 4ZZ -0.08417 -0.00001 0.00316 0.00007 0.03106 143 4XY 0.18681 0.00003 -0.02932 0.00000 -0.05839 144 4XZ -0.00003 0.09289 -0.00002 0.20416 0.00000 145 4YZ 0.00004 0.10932 0.00003 -0.00962 -0.00001 146 18 N 1S -0.01469 0.00000 -0.00292 0.00000 0.00534 147 2S -0.62503 -0.00008 -0.18587 -0.00011 0.22828 148 2PX -0.20503 -0.00001 -0.03822 0.00002 0.07676 149 2PY -0.11960 -0.00001 -0.05473 0.00002 0.02708 150 2PZ 0.00003 -0.02336 0.00001 0.04461 -0.00001 151 3S 1.88100 0.00040 0.54741 0.00077 -0.64237 152 3PX 0.65871 0.00010 0.20888 0.00016 -0.36682 153 3PY 0.45932 0.00012 0.12612 0.00007 -0.00231 154 3PZ -0.00012 0.33748 -0.00006 -0.04728 0.00004 155 4XX -0.12714 -0.00001 0.13221 -0.00001 -0.15056 156 4YY 0.16452 0.00008 -0.10152 0.00006 0.12099 157 4ZZ -0.09138 -0.00007 -0.02621 0.00000 0.03504 158 4XY 0.18117 0.00007 -0.08136 -0.00005 0.08960 159 4XZ -0.00003 0.49614 -0.00005 0.14515 0.00002 160 4YZ -0.00008 0.22958 -0.00002 0.11936 -0.00002 121 122 123 124 125 V V V V V Eigenvalues -- 2.20408 2.21355 2.31457 2.38769 2.40796 1 1 C 1S -0.00189 -0.00500 0.01301 0.00445 0.01736 2 2S -0.04391 0.00255 0.06369 -0.00070 0.13058 3 2PX -0.00053 -0.02760 0.07216 0.01280 0.10620 4 2PY 0.01738 0.00120 0.00681 0.10231 -0.02498 5 2PZ -0.02927 0.02756 -0.05200 -0.09019 -0.01518 6 3S 0.05792 0.13844 -0.30541 -0.13043 -0.48970 7 3PX 0.13588 0.47094 -0.27509 0.04240 0.31714 8 3PY -0.44736 0.27236 -0.06192 0.17791 -0.07501 9 3PZ 0.31776 -0.09043 -0.16051 -0.19821 -0.18341 10 4XX -0.01967 0.03282 0.02072 0.18179 0.13073 11 4YY -0.26781 0.10932 0.02802 0.02101 -0.07269 12 4ZZ 0.29923 -0.14434 -0.05260 -0.19795 -0.11250 13 4XY 0.08020 0.19646 -0.10277 0.01707 0.22045 14 4XZ 0.07973 0.21043 -0.04729 0.00215 0.00739 15 4YZ -0.11882 0.07415 0.00855 0.11019 -0.08618 16 2 H 1S -0.01525 -0.06367 -0.00154 -0.02780 -0.01313 17 2S -0.06170 0.41443 -0.08316 0.16364 0.33031 18 3PX -0.07713 -0.03610 0.08118 0.15146 0.05315 19 3PY 0.12515 0.16793 -0.05987 -0.10526 0.19392 20 3PZ -0.13666 0.30557 0.01982 0.18329 0.03839 21 3 H 1S -0.04420 0.02147 0.03984 0.05523 0.02722 22 2S 0.36826 -0.22679 -0.05507 -0.26069 -0.00590 23 3PX -0.06037 -0.14837 0.13289 -0.03884 -0.31740 24 3PY 0.29517 -0.14948 0.02770 -0.02092 -0.02050 25 3PZ 0.27337 -0.16792 0.00231 -0.18439 -0.00881 26 4 H 1S 0.04372 0.01764 -0.00209 -0.01074 0.05630 27 2S -0.32779 -0.16786 0.18040 0.11568 -0.18523 28 3PX 0.01516 -0.12100 0.06003 -0.20946 -0.10339 29 3PY -0.07922 -0.19596 0.09213 -0.12860 -0.24011 30 3PZ -0.32658 -0.08117 0.16761 0.17015 0.00735 31 5 C 1S 0.00188 0.00500 0.01302 0.00444 -0.01737 32 2S 0.04392 -0.00253 0.06366 -0.00077 -0.13070 33 2PX 0.00054 0.02755 0.07211 0.01277 -0.10619 34 2PY -0.01742 -0.00119 0.00678 0.10235 0.02499 35 2PZ -0.02932 0.02756 0.05205 0.09016 -0.01526 36 3S -0.05772 -0.13846 -0.30572 -0.12994 0.49005 37 3PX -0.13603 -0.47099 -0.27530 0.04224 -0.31687 38 3PY 0.44746 -0.27243 -0.06195 0.17816 0.07531 39 3PZ 0.31749 -0.09057 0.16061 0.19811 -0.18367 40 4XX 0.01955 -0.03298 0.02074 0.18176 -0.13072 41 4YY 0.26773 -0.10930 0.02801 0.02104 0.07273 42 4ZZ -0.29903 0.14447 -0.05260 -0.19794 0.11249 43 4XY -0.08013 -0.19651 -0.10289 0.01704 -0.22036 44 4XZ 0.07989 0.21046 0.04738 -0.00200 0.00728 45 4YZ -0.11892 0.07415 -0.00856 -0.11030 -0.08625 46 6 H 1S -0.04369 -0.01765 -0.00212 -0.01077 -0.05632 47 2S 0.32777 0.16787 0.18057 0.11577 0.18518 48 3PX -0.01499 0.12106 0.06008 -0.20941 0.10333 49 3PY 0.07919 0.19599 0.09220 -0.12858 0.23996 50 3PZ -0.32653 -0.08113 -0.16769 -0.17026 0.00745 51 7 H 1S 0.04413 -0.02148 0.03988 0.05520 -0.02726 52 2S -0.36814 0.22688 -0.05512 -0.26080 0.00583 53 3PX 0.06029 0.14844 0.13298 -0.03882 0.31736 54 3PY -0.29512 0.14946 0.02769 -0.02090 0.02034 55 3PZ 0.27337 -0.16793 -0.00230 0.18443 -0.00860 56 8 H 1S 0.01524 0.06372 -0.00149 -0.02783 0.01311 57 2S 0.06164 -0.41456 -0.08327 0.16357 -0.33014 58 3PX 0.07713 0.03599 0.08120 0.15151 -0.05314 59 3PY -0.12520 -0.16793 -0.05996 -0.10535 -0.19394 60 3PZ -0.13653 0.30567 -0.01978 -0.18325 0.03846 61 9 C 1S 0.00001 0.00001 -0.02970 -0.00624 0.00001 62 2S 0.00000 -0.00002 0.01726 -0.03863 0.00008 63 2PX 0.00000 0.00004 -0.15963 0.05057 0.00003 64 2PY 0.00004 0.00003 -0.08315 -0.09203 -0.00001 65 2PZ 0.00397 -0.05274 -0.00006 0.00003 -0.10854 66 3S -0.00019 -0.00023 0.79588 0.18221 -0.00017 67 3PX 0.00017 0.00005 -0.15181 0.00645 0.00011 68 3PY 0.00000 0.00012 -0.88702 -0.18568 0.00019 69 3PZ -0.08308 0.60136 0.00005 0.00004 -0.40401 70 4XX -0.00001 0.00008 -0.16646 -0.12298 0.00006 71 4YY 0.00003 -0.00002 0.24101 -0.09314 0.00002 72 4ZZ -0.00002 -0.00005 -0.06072 0.20253 -0.00010 73 4XY -0.00006 -0.00004 0.29455 0.14748 -0.00010 74 4XZ 0.04133 -0.28978 -0.00003 -0.00010 0.00371 75 4YZ 0.02927 -0.21540 0.00007 0.00006 0.30181 76 10 H 1S -0.00022 -0.04303 -0.02173 -0.05014 0.03892 77 2S -0.04478 0.37681 0.18949 0.12477 -0.30933 78 3PX 0.03824 -0.28330 -0.00875 -0.18926 0.03409 79 3PY 0.04292 -0.21891 0.11148 0.17863 0.26346 80 3PZ 0.02103 -0.11026 0.08007 0.18058 0.04597 81 11 H 1S 0.00029 0.04308 -0.02180 -0.05011 -0.03889 82 2S 0.04474 -0.37684 0.18960 0.12472 0.30920 83 3PX -0.03825 0.28328 -0.00873 -0.18919 -0.03412 84 3PY -0.04294 0.21886 0.11141 0.17857 -0.26359 85 3PZ 0.02106 -0.11018 -0.08013 -0.18066 0.04613 86 12 H 1S -0.00003 -0.00002 -0.02893 0.04856 0.00002 87 2S 0.00001 0.00001 -0.45669 -0.22788 0.00011 88 3PX -0.00006 -0.00001 0.42795 0.15505 -0.00018 89 3PY 0.00000 -0.00002 0.28272 0.01269 -0.00004 90 3PZ 0.02536 -0.19122 0.00009 0.00004 0.42231 91 13 C 1S 0.00000 0.00000 0.02053 -0.02944 0.00000 92 2S 0.00003 0.00004 -0.03721 -0.12022 0.00002 93 2PX -0.00002 -0.00001 -0.11134 -0.04963 0.00000 94 2PY -0.00001 -0.00001 0.04156 -0.07688 0.00005 95 2PZ 0.01949 0.04293 -0.00003 0.00003 0.18269 96 3S -0.00024 0.00007 -0.72982 1.57233 -0.00011 97 3PX 0.00003 -0.00002 1.07540 -0.74567 0.00003 98 3PY 0.00002 -0.00012 0.12410 -0.49517 -0.00001 99 3PZ -0.30406 -0.42535 -0.00005 0.00016 -0.14281 100 4XX -0.00002 -0.00001 0.02662 -0.12376 0.00000 101 4YY 0.00008 0.00004 -0.13207 0.04415 -0.00007 102 4ZZ -0.00005 -0.00004 0.14671 0.06660 0.00007 103 4XY -0.00007 -0.00006 0.18834 -0.17774 0.00006 104 4XZ -0.30040 -0.17540 -0.00006 0.00004 0.10651 105 4YZ 0.19222 0.10812 0.00009 0.00002 -0.12146 106 14 H 1S -0.04006 0.01764 -0.00496 -0.06078 0.05593 107 2S 0.21666 0.19796 -0.01535 0.05866 -0.05596 108 3PX 0.28185 0.15376 -0.43541 0.30422 -0.06169 109 3PY -0.17783 -0.12692 0.10862 0.07656 0.12554 110 3PZ 0.04694 0.06202 -0.05446 -0.10369 0.07913 111 15 H 1S 0.04007 -0.01767 -0.00495 -0.06077 -0.05593 112 2S -0.21666 -0.19789 -0.01539 0.05869 0.05597 113 3PX -0.28181 -0.15375 -0.43542 0.30418 0.06164 114 3PY 0.17785 0.12696 0.10867 0.07662 -0.12550 115 3PZ 0.04689 0.06197 0.05438 0.10368 0.07919 116 16 N 1S 0.00000 -0.00001 0.01918 -0.00397 0.00001 117 2S -0.00001 -0.00006 0.07543 0.03951 0.00002 118 2PX -0.00001 -0.00001 0.00297 0.01208 0.00002 119 2PY -0.00001 -0.00001 -0.01363 0.01459 0.00002 120 2PZ 0.02311 -0.00855 -0.00001 0.00003 -0.05335 121 3S 0.00008 0.00028 -0.64181 -0.09442 -0.00018 122 3PX 0.00013 0.00018 -0.60703 0.06323 0.00003 123 3PY 0.00025 0.00012 -0.44000 -0.27994 0.00005 124 3PZ -0.06455 0.22445 0.00018 -0.00026 -0.18009 125 4XX 0.00003 0.00002 -0.26999 -0.31674 -0.00002 126 4YY -0.00002 -0.00002 0.24798 0.47668 0.00000 127 4ZZ -0.00002 -0.00002 0.14147 -0.21526 0.00005 128 4XY 0.00001 0.00006 -0.29480 0.17397 0.00001 129 4XZ 0.02818 -0.02327 -0.00001 0.00001 0.52934 130 4YZ -0.00663 -0.04573 -0.00012 -0.00002 0.16954 131 17 C 1S 0.00000 0.00001 -0.01432 0.04751 0.00000 132 2S -0.00001 -0.00001 -0.05675 0.24547 0.00003 133 2PX 0.00001 0.00000 -0.01612 -0.01627 0.00000 134 2PY -0.00003 -0.00001 0.11951 -0.04496 0.00002 135 2PZ -0.08587 -0.06846 -0.00003 -0.00001 0.06216 136 3S 0.00004 0.00020 0.64257 -0.53219 -0.00010 137 3PX 0.00014 -0.00019 0.50487 -1.35853 0.00006 138 3PY 0.00005 -0.00014 0.64959 -0.66067 0.00011 139 3PZ -0.03426 0.12424 -0.00016 0.00013 0.08877 140 4XX -0.00001 -0.00001 0.17964 -0.10932 0.00001 141 4YY 0.00003 0.00005 -0.20391 0.15106 -0.00003 142 4ZZ -0.00001 0.00000 -0.04978 0.14136 -0.00001 143 4XY 0.00004 0.00002 -0.14069 -0.07038 -0.00004 144 4XZ 0.17547 0.12059 0.00004 0.00005 -0.20180 145 4YZ 0.05043 0.01910 0.00002 0.00003 -0.03621 146 18 N 1S 0.00000 0.00001 -0.00281 0.01066 0.00000 147 2S -0.00001 0.00005 -0.07057 0.32834 -0.00005 148 2PX 0.00000 0.00000 0.01121 0.04755 -0.00001 149 2PY 0.00001 0.00002 -0.01205 0.03674 -0.00001 150 2PZ 0.02913 0.01763 0.00000 0.00000 -0.03711 151 3S 0.00011 -0.00034 0.46452 -1.38689 0.00016 152 3PX 0.00002 -0.00011 0.23873 -0.45677 0.00008 153 3PY 0.00004 -0.00006 -0.17072 -0.21357 -0.00002 154 3PZ 0.07578 0.00448 0.00005 0.00005 -0.07729 155 4XX -0.00002 -0.00003 0.32592 -0.17062 0.00004 156 4YY 0.00007 0.00006 -0.30382 0.07288 -0.00006 157 4ZZ -0.00004 0.00000 -0.01181 0.07009 0.00004 158 4XY 0.00005 0.00002 -0.20038 -0.06002 -0.00005 159 4XZ 0.20850 0.10594 0.00005 0.00005 -0.17071 160 4YZ 0.13473 0.05684 0.00007 0.00002 -0.12510 126 127 128 129 130 V V V V V Eigenvalues -- 2.43296 2.43651 2.45539 2.46552 2.47909 1 1 C 1S 0.03226 0.03867 -0.02137 0.01895 0.02259 2 2S 0.27252 0.49373 -0.04094 -0.07501 0.11310 3 2PX -0.02035 -0.01928 0.00466 0.01108 0.05963 4 2PY -0.00927 -0.04469 -0.01099 -0.01157 -0.00440 5 2PZ -0.07062 -0.03794 0.01146 -0.05210 -0.07080 6 3S -0.97568 -1.24851 0.42775 -0.37092 -0.63541 7 3PX 0.15468 -0.09282 0.34922 0.33014 -0.33175 8 3PY -0.68441 -0.18564 0.05354 0.15488 -0.37489 9 3PZ -0.26006 -0.92692 -0.13018 0.11136 -0.20420 10 4XX -0.07708 -0.02266 -0.06800 0.12681 -0.10431 11 4YY -0.06973 0.00651 -0.05508 0.09925 0.05418 12 4ZZ 0.05395 -0.15189 0.11505 -0.18237 0.00318 13 4XY 0.14132 -0.03734 0.09099 0.08318 -0.13344 14 4XZ -0.08280 -0.00805 0.10482 0.06772 0.11239 15 4YZ -0.13567 0.09897 0.27518 -0.29395 -0.11964 16 2 H 1S 0.04939 0.10692 0.01292 0.00185 0.05277 17 2S 0.04496 0.06639 0.14703 0.33174 -0.21665 18 3PX -0.15024 -0.00528 -0.06750 0.07776 0.03421 19 3PY 0.33301 0.06402 0.10912 0.05159 0.05708 20 3PZ -0.00112 0.40686 0.31138 -0.20708 0.04018 21 3 H 1S 0.09013 0.07609 0.00020 -0.03345 0.04900 22 2S 0.24231 -0.20973 -0.19031 0.07524 0.14835 23 3PX -0.18216 0.06784 -0.08274 -0.09314 0.27674 24 3PY 0.23014 0.18800 0.19729 -0.24120 0.09256 25 3PZ 0.22202 0.14523 0.07971 -0.16459 0.11978 26 4 H 1S 0.06235 0.11030 -0.02996 -0.02912 0.04222 27 2S -0.22067 0.15951 -0.19521 -0.01834 0.10972 28 3PX 0.04904 0.01999 0.02276 -0.11154 0.17212 29 3PY 0.09331 0.13496 -0.08691 -0.11743 0.23300 30 3PZ 0.00410 0.41788 0.22922 -0.30968 -0.03397 31 5 C 1S 0.03216 -0.03873 -0.02136 0.01897 0.02255 32 2S 0.27143 -0.49425 -0.04105 -0.07500 0.11306 33 2PX -0.02035 0.01934 0.00467 0.01109 0.05963 34 2PY -0.00912 0.04470 -0.01104 -0.01162 -0.00430 35 2PZ 0.07052 -0.03810 -0.01144 0.05214 0.07075 36 3S -0.97254 1.25046 0.42753 -0.37143 -0.63438 37 3PX 0.15464 0.09268 0.34919 0.33019 -0.33182 38 3PY -0.68390 0.18686 0.05351 0.15485 -0.37468 39 3PZ 0.25814 -0.92754 0.13023 -0.11113 0.20391 40 4XX -0.07714 0.02283 -0.06785 0.12701 -0.10446 41 4YY -0.06969 -0.00636 -0.05518 0.09925 0.05428 42 4ZZ 0.05433 0.15177 0.11504 -0.18257 0.00323 43 4XY 0.14131 0.03697 0.09105 0.08310 -0.13345 44 4XZ 0.08272 -0.00826 -0.10489 -0.06756 -0.11241 45 4YZ 0.13583 0.09878 -0.27500 0.29404 0.11938 46 6 H 1S 0.06209 -0.11043 -0.02996 -0.02909 0.04219 47 2S -0.22096 -0.15900 -0.19519 -0.01828 0.10960 48 3PX 0.04906 -0.02021 0.02277 -0.11174 0.17223 49 3PY 0.09311 -0.13507 -0.08700 -0.11747 0.23302 50 3PZ -0.00325 0.41794 -0.22910 0.30967 0.03392 51 7 H 1S 0.08996 -0.07630 0.00020 -0.03341 0.04895 52 2S 0.24268 0.20934 -0.19023 0.07522 0.14825 53 3PX -0.18212 -0.06746 -0.08274 -0.09328 0.27680 54 3PY 0.22977 -0.18847 0.19719 -0.24123 0.09267 55 3PZ -0.22179 0.14569 -0.07975 0.16460 -0.11970 56 8 H 1S 0.04914 -0.10701 0.01293 0.00184 0.05274 57 2S 0.04468 -0.06659 0.14707 0.33191 -0.21678 58 3PX -0.15023 0.00547 -0.06737 0.07778 0.03414 59 3PY 0.33285 -0.06469 0.10905 0.05159 0.05714 60 3PZ 0.00185 0.40692 -0.31130 0.20711 -0.04023 61 9 C 1S -0.00871 0.00001 0.02406 0.00328 -0.08246 62 2S -0.12831 0.00006 0.44931 0.43780 -0.33004 63 2PX -0.03874 0.00003 0.03114 -0.09975 -0.11588 64 2PY 0.05215 -0.00005 0.00178 -0.01688 -0.07235 65 2PZ 0.00002 0.03480 -0.00001 -0.00003 0.00003 66 3S 0.31697 -0.00025 -0.94221 -0.28064 2.08583 67 3PX -0.02621 0.00006 0.86791 0.44512 -0.61468 68 3PY -0.51762 0.00043 0.23776 0.00686 -0.25331 69 3PZ -0.00054 -0.51942 0.00007 0.00013 -0.00009 70 4XX -0.14305 0.00009 0.00649 0.08938 0.43588 71 4YY -0.04578 0.00008 0.03303 -0.12680 -0.11860 72 4ZZ 0.21076 -0.00018 -0.21407 -0.09221 -0.22858 73 4XY 0.05998 -0.00010 0.18355 0.23469 0.45549 74 4XZ 0.00000 0.09201 0.00007 0.00005 0.00004 75 4YZ 0.00023 0.13710 0.00002 0.00002 0.00009 76 10 H 1S -0.03146 -0.04636 0.12152 0.06332 -0.11056 77 2S 0.16565 -0.22076 -0.01559 -0.01745 -0.20345 78 3PX -0.06293 0.06702 -0.40582 -0.28945 -0.17486 79 3PY 0.20595 0.12348 -0.18389 0.01141 0.05447 80 3PZ 0.14358 0.06194 -0.11427 -0.04546 -0.14212 81 11 H 1S -0.03137 0.04641 0.12151 0.06329 -0.11052 82 2S 0.16618 0.22043 -0.01550 -0.01746 -0.20350 83 3PX -0.06302 -0.06681 -0.40589 -0.28949 -0.17489 84 3PY 0.20558 -0.12384 -0.18388 0.01147 0.05449 85 3PZ -0.14348 0.06219 0.11414 0.04530 0.14212 86 12 H 1S -0.04854 0.00005 0.06845 0.05017 -0.08186 87 2S -0.23356 0.00023 -0.15982 -0.19678 -0.17160 88 3PX 0.17102 -0.00017 -0.23112 -0.12709 -0.03476 89 3PY 0.19867 -0.00012 -0.30366 -0.17857 -0.23745 90 3PZ 0.00029 0.19210 -0.00002 -0.00008 0.00008 91 13 C 1S -0.08609 0.00009 0.00063 -0.01429 -0.00262 92 2S -0.66569 0.00067 -0.19668 -0.20800 -0.18804 93 2PX 0.11975 -0.00014 -0.05597 0.04519 0.02981 94 2PY -0.03520 0.00004 0.01706 0.00130 0.08856 95 2PZ 0.00007 0.00201 -0.00001 -0.00003 0.00000 96 3S 3.40568 -0.00343 -0.45985 0.23116 0.99602 97 3PX 0.05811 -0.00023 0.95499 1.05496 -1.17872 98 3PY -1.04247 0.00088 0.15371 -0.28676 -0.36009 99 3PZ -0.00028 -0.51363 -0.00019 0.00005 0.00022 100 4XX 0.13162 -0.00013 0.06768 0.09128 -0.06025 101 4YY 0.21933 -0.00019 -0.01491 -0.15122 -0.02145 102 4ZZ -0.17200 0.00016 0.00650 0.16737 0.13724 103 4XY -0.27691 0.00028 0.04532 0.00297 0.00063 104 4XZ -0.00008 -0.15837 -0.00002 0.00001 0.00001 105 4YZ 0.00007 0.18800 0.00003 0.00008 0.00004 106 14 H 1S -0.14485 0.04504 -0.01937 -0.06237 -0.01798 107 2S -0.13772 0.22734 -0.04364 -0.00534 0.07484 108 3PX -0.02339 0.11673 -0.23410 -0.25731 0.32897 109 3PY 0.08581 -0.16928 0.01240 0.24996 0.04761 110 3PZ 0.08744 0.05265 0.00545 -0.09291 -0.06129 111 15 H 1S -0.14496 -0.04474 -0.01940 -0.06240 -0.01796 112 2S -0.13813 -0.22699 -0.04377 -0.00537 0.07497 113 3PX -0.02363 -0.11664 -0.23415 -0.25733 0.32896 114 3PY 0.08605 0.16921 0.01246 0.25004 0.04765 115 3PZ -0.08733 0.05282 -0.00545 0.09275 0.06129 116 16 N 1S 0.00028 0.00000 -0.00103 0.01350 -0.00594 117 2S 0.07001 -0.00008 -0.04389 0.06710 0.01268 118 2PX 0.05170 -0.00005 0.04146 0.02943 -0.05879 119 2PY -0.04295 0.00003 0.02096 -0.01275 -0.02665 120 2PZ -0.00006 -0.06490 -0.00002 0.00001 0.00001 121 3S -0.23331 0.00023 0.33652 -0.57024 0.14721 122 3PX 0.44877 -0.00036 0.14731 0.01151 -0.77835 123 3PY -0.98156 0.00109 0.26297 -0.56524 -0.61495 124 3PZ -0.00058 -0.47582 0.00025 0.00027 -0.00063 125 4XX -0.40343 0.00040 0.14994 -0.17390 -0.51119 126 4YY -0.15222 0.00025 -0.03437 0.02817 0.03635 127 4ZZ 0.49842 -0.00057 -0.24955 0.29785 0.33653 128 4XY 0.44016 -0.00057 0.13126 0.11330 -0.48364 129 4XZ -0.00017 -0.04711 0.00004 -0.00015 -0.00010 130 4YZ 0.00069 0.46548 -0.00003 -0.00006 0.00012 131 17 C 1S 0.02815 -0.00002 -0.02590 -0.01430 0.01584 132 2S 0.05202 -0.00006 -0.06616 -0.15382 0.17614 133 2PX -0.04212 0.00004 0.03414 0.09008 -0.04759 134 2PY -0.04802 0.00003 -0.00427 -0.02075 -0.02163 135 2PZ -0.00006 -0.07316 -0.00001 0.00000 0.00000 136 3S -0.45050 0.00035 0.43423 0.07760 -1.03149 137 3PX -1.40926 0.00127 0.77892 0.54459 -0.99948 138 3PY -0.59580 0.00052 0.56882 0.55777 -0.55462 139 3PZ 0.00023 0.04983 -0.00009 -0.00011 0.00011 140 4XX -0.15129 0.00013 -0.00060 -0.12639 0.01298 141 4YY 0.20823 -0.00012 -0.04113 0.15277 0.00475 142 4ZZ 0.06647 -0.00009 -0.08084 -0.05225 0.00794 143 4XY 0.04885 0.00004 0.01910 0.13298 0.07820 144 4XZ 0.00024 0.23964 0.00004 -0.00001 -0.00001 145 4YZ 0.00008 0.13063 0.00001 -0.00006 0.00000 146 18 N 1S 0.00444 0.00000 -0.00210 -0.01274 0.00186 147 2S 0.23327 -0.00023 -0.14455 -0.11383 -0.02657 148 2PX -0.00647 -0.00001 -0.00896 -0.01147 -0.06759 149 2PY 0.03903 -0.00002 0.00392 0.03897 -0.02101 150 2PZ 0.00005 0.05158 0.00001 -0.00001 0.00000 151 3S -1.26153 0.00117 0.75230 0.78826 -0.52396 152 3PX -0.34795 0.00032 0.24873 0.28468 -0.07479 153 3PY -0.17339 0.00019 0.05519 0.11367 -0.03411 154 3PZ 0.00005 0.05110 -0.00001 -0.00002 0.00001 155 4XX -0.16205 0.00013 0.07579 -0.02302 -0.04344 156 4YY 0.09698 -0.00002 -0.02981 0.04822 0.03113 157 4ZZ 0.01038 -0.00005 -0.00354 -0.05685 -0.00456 158 4XY 0.05119 0.00002 0.01537 0.17364 -0.00732 159 4XZ 0.00019 0.21496 0.00003 -0.00004 0.00000 160 4YZ 0.00009 0.11274 0.00003 -0.00001 -0.00001 131 132 133 134 135 V V V V V Eigenvalues -- 2.49441 2.53357 2.61611 2.65559 2.67033 1 1 C 1S -0.04793 -0.00324 -0.00263 0.00337 -0.00976 2 2S 0.08586 0.19197 -0.02528 -0.02741 0.05899 3 2PX 0.04005 -0.01218 -0.02563 -0.02121 0.04792 4 2PY 0.12504 0.00878 0.00025 -0.02917 0.01406 5 2PZ 0.09736 0.05804 -0.00458 0.00540 0.02750 6 3S 1.09091 -0.04875 0.07958 -0.06118 0.14970 7 3PX 0.20800 0.02914 -0.06747 0.36316 -0.33507 8 3PY 0.01569 -0.20193 0.07446 0.41045 0.33935 9 3PZ 0.21742 0.00948 0.02535 -0.32646 -0.18615 10 4XX -0.35962 0.01588 -0.02111 0.28385 0.10641 11 4YY 0.09126 -0.21648 0.00309 -0.32941 -0.23180 12 4ZZ 0.23717 0.13306 0.00054 0.05776 0.09701 13 4XY 0.12889 -0.05116 -0.01435 0.00714 -0.12702 14 4XZ 0.02824 0.10849 -0.05153 -0.19038 0.45325 15 4YZ 0.36318 0.07317 0.00430 0.07672 0.04843 16 2 H 1S -0.01895 0.02040 -0.00685 0.04372 -0.01210 17 2S -0.05229 -0.05839 0.00781 0.30481 -0.08502 18 3PX -0.19393 -0.00792 -0.00600 0.16417 0.15978 19 3PY 0.25028 -0.07022 -0.01821 -0.23607 -0.26746 20 3PZ 0.12545 0.12069 -0.00096 -0.01317 0.36178 21 3 H 1S -0.03346 0.04721 -0.02166 -0.03977 -0.03431 22 2S -0.09694 0.05357 -0.00735 -0.29094 -0.22190 23 3PX -0.08713 0.08271 -0.00638 -0.23535 0.41188 24 3PY 0.27513 0.11972 -0.00272 0.13487 0.09679 25 3PZ 0.02798 0.12776 -0.00856 0.06442 0.04053 26 4 H 1S -0.01675 -0.00493 0.01552 0.00082 0.03782 27 2S -0.32714 -0.08011 0.05244 0.01252 0.22082 28 3PX 0.19488 0.00986 -0.02399 -0.28545 -0.07540 29 3PY 0.04268 -0.04887 0.03117 -0.31151 -0.13745 30 3PZ 0.13629 0.01299 0.02823 0.23760 -0.18450 31 5 C 1S 0.04795 -0.00322 -0.00262 -0.00337 0.00975 32 2S -0.08582 0.19201 -0.02526 0.02736 -0.05894 33 2PX -0.04007 -0.01218 -0.02561 0.02122 -0.04795 34 2PY -0.12500 0.00872 0.00022 0.02916 -0.01407 35 2PZ 0.09744 -0.05800 0.00458 0.00542 0.02745 36 3S -1.09132 -0.04937 0.07921 0.06110 -0.14962 37 3PX -0.20827 0.02899 -0.06755 -0.36311 0.33479 38 3PY -0.01590 -0.20195 0.07446 -0.41039 -0.33935 39 3PZ 0.21751 -0.00924 -0.02523 -0.32648 -0.18601 40 4XX 0.35951 0.01611 -0.02111 -0.28369 -0.10661 41 4YY -0.09106 -0.21656 0.00305 0.32939 0.23166 42 4ZZ -0.23729 0.13291 0.00060 -0.05787 -0.09671 43 4XY -0.12906 -0.05125 -0.01441 -0.00716 0.12701 44 4XZ 0.02852 -0.10856 0.05134 -0.19048 0.45299 45 4YZ 0.36319 -0.07299 -0.00427 0.07669 0.04837 46 6 H 1S 0.01679 -0.00491 0.01555 -0.00082 -0.03779 47 2S 0.32719 -0.07992 0.05253 -0.01245 -0.22067 48 3PX -0.19485 0.00976 -0.02398 0.28535 0.07546 49 3PY -0.04247 -0.04887 0.03115 0.31149 0.13741 50 3PZ 0.13623 -0.01296 -0.02816 0.23766 -0.18436 51 7 H 1S 0.03349 0.04725 -0.02166 0.03977 0.03431 52 2S 0.09703 0.05357 -0.00733 0.29090 0.22189 53 3PX 0.08717 0.08285 -0.00622 0.23535 -0.41162 54 3PY -0.27508 0.11961 -0.00271 -0.13487 -0.09674 55 3PZ 0.02801 -0.12777 0.00850 0.06451 0.04035 56 8 H 1S 0.01898 0.02040 -0.00679 -0.04372 0.01208 57 2S 0.05211 -0.05835 0.00781 -0.30475 0.08484 58 3PX 0.19388 -0.00778 -0.00594 -0.16411 -0.15986 59 3PY -0.25021 -0.07039 -0.01828 0.23605 0.26737 60 3PZ 0.12558 -0.12070 0.00084 -0.01326 0.36154 61 9 C 1S -0.00002 0.00461 0.02096 0.00000 0.00001 62 2S -0.00014 -0.27573 0.05991 0.00005 -0.00002 63 2PX 0.00000 0.07833 0.00819 -0.00002 0.00001 64 2PY -0.00002 -0.01937 0.01613 0.00000 0.00003 65 2PZ -0.11859 -0.00001 -0.00002 -0.02054 -0.04023 66 3S 0.00062 0.13480 -0.56750 0.00001 -0.00024 67 3PX -0.00027 -0.25294 0.46582 -0.00010 0.00031 68 3PY -0.00005 -0.00358 -0.25314 0.00004 -0.00033 69 3PZ 0.05816 0.00004 0.00011 0.67870 -0.23492 70 4XX 0.00003 -0.02761 0.01992 -0.00012 0.00005 71 4YY -0.00009 0.08273 -0.17456 -0.00004 -0.00028 72 4ZZ 0.00009 0.07034 0.16262 0.00014 0.00024 73 4XY 0.00013 -0.15221 0.00540 0.00010 -0.00004 74 4XZ 0.22664 0.00006 -0.00008 0.37106 0.04697 75 4YZ -0.10699 -0.00007 0.00006 -0.19362 0.03886 76 10 H 1S -0.01121 -0.02575 0.07960 0.04428 -0.01325 77 2S 0.01970 -0.00932 0.09744 0.32486 -0.14390 78 3PX 0.07636 0.18107 -0.05651 0.23736 0.01359 79 3PY -0.02689 0.00115 0.16058 -0.15562 0.06927 80 3PZ -0.11523 0.05149 0.16200 -0.05740 -0.01713 81 11 H 1S 0.01111 -0.02576 0.07959 -0.04427 0.01331 82 2S -0.01978 -0.00939 0.09747 -0.32487 0.14414 83 3PX -0.07636 0.18105 -0.05640 -0.23736 -0.01366 84 3PY 0.02694 0.00118 0.16052 0.15562 -0.06886 85 3PZ -0.11523 -0.05148 -0.16207 -0.05751 -0.01749 86 12 H 1S -0.00002 -0.06001 0.00734 0.00000 -0.00002 87 2S -0.00002 0.14333 -0.21259 -0.00002 -0.00018 88 3PX 0.00004 0.07945 -0.07447 0.00009 -0.00012 89 3PY -0.00006 0.07461 -0.06168 -0.00005 -0.00008 90 3PZ -0.20717 -0.00008 0.00003 -0.50055 0.06798 91 13 C 1S -0.00001 0.02906 0.06589 0.00000 0.00001 92 2S -0.00003 -0.28425 0.09167 -0.00002 0.00009 93 2PX 0.00001 0.03452 0.14984 0.00002 0.00000 94 2PY 0.00002 -0.01049 -0.00226 -0.00002 -0.00003 95 2PZ 0.06370 0.00005 -0.00004 -0.01515 0.01510 96 3S 0.00096 -0.37918 -3.71143 -0.00004 -0.00082 97 3PX -0.00056 -0.36964 1.53347 0.00021 0.00055 98 3PY -0.00008 -0.56952 0.91200 0.00003 0.00048 99 3PZ -0.35211 0.00004 -0.00043 0.10924 0.49079 100 4XX 0.00002 -0.13557 -0.13031 0.00001 0.00001 101 4YY 0.00002 -0.12953 0.23067 0.00005 -0.00002 102 4ZZ -0.00006 0.41024 0.02146 -0.00004 -0.00002 103 4XY -0.00010 0.22136 -0.32221 -0.00001 -0.00003 104 4XZ -0.01734 -0.00002 0.00012 -0.02296 -0.09039 105 4YZ -0.11664 0.00010 -0.00003 -0.00321 -0.10343 106 14 H 1S 0.08013 0.01323 0.10879 -0.01200 -0.03558 107 2S 0.03919 0.29883 0.04788 -0.03326 -0.25854 108 3PX -0.07734 -0.04576 0.03775 0.01043 0.06149 109 3PY 0.07099 0.29255 -0.17324 0.00118 0.11159 110 3PZ -0.00760 -0.35513 -0.02036 -0.00876 -0.02412 111 15 H 1S -0.08017 0.01318 0.10877 0.01201 0.03564 112 2S -0.03935 0.29886 0.04764 0.03321 0.25842 113 3PX 0.07766 -0.04566 0.03776 -0.01050 -0.06165 114 3PY -0.07123 0.29260 -0.17315 -0.00122 -0.11173 115 3PZ -0.00775 0.35502 0.02041 -0.00879 -0.02410 116 16 N 1S 0.00000 -0.00183 0.00350 0.00000 0.00000 117 2S 0.00000 -0.01986 -0.10577 0.00002 -0.00003 118 2PX 0.00000 -0.03260 -0.00909 0.00000 0.00000 119 2PY 0.00000 -0.01678 -0.05220 0.00001 -0.00001 120 2PZ 0.01201 0.00001 -0.00001 0.00998 -0.00885 121 3S 0.00010 0.01825 0.44770 -0.00012 0.00013 122 3PX -0.00037 -0.00191 0.17130 0.00005 0.00002 123 3PY -0.00020 0.40536 0.29624 -0.00014 0.00011 124 3PZ 1.10611 0.00018 0.00020 -0.10980 0.18488 125 4XX -0.00018 0.16201 -0.02904 -0.00005 0.00006 126 4YY -0.00008 -0.03171 0.06289 0.00000 -0.00011 127 4ZZ 0.00021 -0.08339 0.00897 0.00005 0.00006 128 4XY 0.00005 -0.07298 0.04720 0.00000 0.00008 129 4XZ 0.08814 0.00010 -0.00004 -0.00001 0.20145 130 4YZ -0.62871 -0.00019 -0.00002 0.04031 -0.15066 131 17 C 1S 0.00002 -0.02979 -0.15828 0.00000 -0.00002 132 2S 0.00012 -0.14350 -1.11803 0.00001 -0.00016 133 2PX -0.00005 0.17132 0.83807 0.00000 0.00007 134 2PY 0.00005 -0.07281 0.44983 -0.00001 0.00004 135 2PZ 0.07575 0.00004 -0.00010 0.00950 0.04686 136 3S -0.00008 -0.73892 -0.81083 -0.00004 0.00045 137 3PX -0.00094 0.26182 4.23137 0.00022 0.00076 138 3PY -0.00053 0.02233 2.13445 0.00017 0.00036 139 3PZ 0.21350 0.00010 -0.00048 -0.07194 0.00997 140 4XX 0.00010 -0.44145 0.02066 -0.00002 0.00001 141 4YY -0.00014 0.47192 -0.28685 0.00000 -0.00010 142 4ZZ 0.00011 -0.16162 -0.20317 0.00000 0.00005 143 4XY -0.00016 0.41333 0.03449 0.00002 -0.00007 144 4XZ -0.28124 -0.00020 0.00008 -0.02263 -0.33903 145 4YZ -0.10261 -0.00020 0.00007 -0.00448 -0.18750 146 18 N 1S 0.00001 -0.01224 -0.05217 0.00000 0.00000 147 2S 0.00019 -0.22337 -1.07133 -0.00007 -0.00010 148 2PX 0.00001 -0.06634 0.22540 -0.00001 0.00003 149 2PY -0.00003 0.10049 0.08590 0.00000 0.00000 150 2PZ -0.04027 -0.00004 0.00000 -0.01495 -0.06887 151 3S -0.00106 0.82828 5.89883 0.00028 0.00063 152 3PX -0.00031 0.28969 2.19769 0.00009 0.00018 153 3PY -0.00022 0.37776 1.14446 0.00003 0.00008 154 3PZ -0.17537 -0.00015 -0.00014 0.04306 -0.09320 155 4XX 0.00003 -0.27819 0.92391 0.00001 0.00009 156 4YY -0.00013 0.36694 -0.15925 0.00002 -0.00004 157 4ZZ 0.00006 -0.07700 -0.47511 0.00001 0.00002 158 4XY -0.00018 0.49993 0.74948 0.00000 0.00000 159 4XZ -0.27854 -0.00022 -0.00005 0.00740 -0.26276 160 4YZ -0.15904 -0.00016 -0.00002 -0.00547 -0.13472 136 137 138 139 140 V V V V V Eigenvalues -- 2.67462 2.71163 2.71222 2.73180 2.76830 1 1 C 1S -0.00909 0.02659 -0.00150 0.02438 -0.02809 2 2S 0.02546 -0.14590 0.02349 -0.19453 0.21482 3 2PX -0.00298 0.03516 -0.01208 -0.03285 0.01954 4 2PY -0.02090 -0.05766 0.04654 -0.00874 0.04471 5 2PZ 0.03522 -0.04453 -0.03098 -0.07115 0.03405 6 3S 0.15057 -0.37581 0.00156 -0.26324 0.23175 7 3PX -0.36913 0.09600 -0.10787 -0.14206 0.10507 8 3PY 0.05350 -0.20664 0.00091 0.14586 0.03670 9 3PZ 0.05486 0.03204 0.00318 -0.14339 -0.01806 10 4XX -0.02052 -0.03296 -0.21342 0.27519 0.00240 11 4YY -0.01761 0.21676 0.40573 -0.34153 -0.20614 12 4ZZ 0.03168 -0.11952 -0.19847 0.14964 0.11769 13 4XY -0.08458 0.05288 0.04742 -0.08851 -0.01034 14 4XZ 0.31515 0.27135 0.19600 0.22799 0.09262 15 4YZ -0.00157 -0.14928 -0.01313 -0.10599 0.08057 16 2 H 1S -0.03712 0.01278 -0.01352 0.01453 -0.00283 17 2S -0.22616 0.11130 -0.02459 0.02252 0.00347 18 3PX -0.01518 0.00798 -0.10351 0.20369 -0.00861 19 3PY -0.11637 0.21106 0.18998 -0.24046 -0.10301 20 3PZ 0.18702 0.10107 0.13000 0.15720 0.07191 21 3 H 1S -0.00931 0.03416 0.00956 -0.00822 -0.02294 22 2S 0.01472 0.17185 -0.06385 -0.04902 -0.10337 23 3PX 0.33193 0.09602 0.14769 0.20243 0.02224 24 3PY -0.03589 -0.18275 -0.16298 0.11185 0.16872 25 3PZ 0.01567 0.00515 -0.19600 0.13588 -0.02487 26 4 H 1S 0.00935 0.00915 -0.00011 0.03250 -0.02415 27 2S 0.15552 -0.08646 0.08672 0.20774 -0.11080 28 3PX 0.06247 0.08099 0.13346 -0.26601 0.00334 29 3PY 0.03909 0.10048 0.22272 -0.10894 -0.15993 30 3PZ -0.19805 -0.20965 -0.11076 -0.14554 -0.01204 31 5 C 1S -0.00909 -0.02661 -0.00158 0.02436 0.02810 32 2S 0.02556 0.14592 0.02393 -0.19443 -0.21484 33 2PX -0.00294 -0.03510 -0.01223 -0.03290 -0.01954 34 2PY -0.02092 0.05750 0.04672 -0.00871 -0.04472 35 2PZ -0.03524 -0.04473 0.03083 0.07112 0.03403 36 3S 0.15045 0.37605 0.00285 -0.26307 -0.23183 37 3PX -0.36935 -0.09568 -0.10820 -0.14207 -0.10514 38 3PY 0.05376 0.20657 0.00164 0.14605 -0.03674 39 3PZ -0.05473 0.03189 -0.00315 0.14341 -0.01807 40 4XX -0.02027 0.03337 -0.21322 0.27535 -0.00239 41 4YY -0.01779 -0.21803 0.40511 -0.34165 0.20601 42 4ZZ 0.03157 0.12034 -0.19823 0.14957 -0.11757 43 4XY -0.08472 -0.05295 0.04727 -0.08865 0.01031 44 4XZ -0.31562 0.27195 -0.19490 -0.22779 0.09263 45 4YZ 0.00156 -0.14937 0.01257 0.10599 0.08052 46 6 H 1S 0.00939 -0.00916 -0.00015 0.03250 0.02416 47 2S 0.15572 0.08609 0.08703 0.20777 0.11081 48 3PX 0.06236 -0.08124 0.13320 -0.26614 -0.00336 49 3PY 0.03901 -0.10118 0.22244 -0.10901 0.15988 50 3PZ 0.19826 -0.21001 0.10997 0.14535 -0.01204 51 7 H 1S -0.00932 -0.03419 0.00944 -0.00825 0.02295 52 2S 0.01453 -0.17159 -0.06440 -0.04917 0.10344 53 3PX 0.33231 -0.09649 0.14719 0.20241 -0.02220 54 3PY -0.03585 0.18325 -0.16240 0.11193 -0.16867 55 3PZ -0.01561 0.00446 0.19611 -0.13584 -0.02496 56 8 H 1S -0.03713 -0.01274 -0.01358 0.01454 0.00285 57 2S -0.22617 -0.11134 -0.02494 0.02251 -0.00355 58 3PX -0.01500 -0.00781 -0.10354 0.20373 0.00863 59 3PY -0.11661 -0.21161 0.18930 -0.24065 0.10295 60 3PZ -0.18737 0.10152 -0.12960 -0.15706 0.07190 61 9 C 1S 0.02368 -0.00003 0.02062 0.00087 -0.00001 62 2S -0.01838 0.00015 -0.12998 0.05446 -0.00004 63 2PX 0.01393 -0.00009 0.06903 -0.03930 0.00001 64 2PY 0.05751 0.00005 -0.02479 0.05944 0.00000 65 2PZ 0.00001 -0.01921 -0.00004 -0.00002 -0.05456 66 3S -0.43260 0.00035 -0.25172 -0.08643 0.00025 67 3PX 0.47597 -0.00012 0.07022 -0.04048 -0.00014 68 3PY -0.52562 -0.00002 -0.01042 0.17387 0.00003 69 3PZ 0.00019 0.18963 0.00032 -0.00006 -0.07962 70 4XX 0.07928 0.00030 -0.25751 -0.15966 0.00011 71 4YY -0.44776 -0.00100 0.48236 0.34012 -0.00006 72 4ZZ 0.37779 0.00063 -0.16072 -0.19543 -0.00003 73 4XY -0.06695 0.00002 0.00330 0.05355 -0.00004 74 4XZ -0.00016 0.61164 0.00104 0.00014 -0.18195 75 4YZ 0.00010 -0.09000 -0.00023 -0.00006 0.01907 76 10 H 1S 0.06042 0.01793 0.01866 0.00336 -0.00393 77 2S 0.22158 0.05547 0.07536 -0.07320 -0.07337 78 3PX -0.08545 0.36897 -0.00421 0.00706 -0.10513 79 3PY 0.33744 -0.04920 -0.24211 -0.18782 0.05825 80 3PZ 0.31084 -0.03123 -0.05826 -0.18810 -0.03725 81 11 H 1S 0.06039 -0.01799 0.01860 0.00336 0.00385 82 2S 0.22153 -0.05563 0.07522 -0.07314 0.07328 83 3PX -0.08522 -0.36893 -0.00551 0.00683 0.10519 84 3PY 0.33741 0.05019 -0.24196 -0.18779 -0.05820 85 3PZ -0.31092 -0.03177 0.05818 0.18813 -0.03716 86 12 H 1S -0.03271 -0.00002 0.00691 0.01976 -0.00002 87 2S -0.30569 0.00003 -0.02543 0.13415 0.00005 88 3PX -0.17558 -0.00032 0.19412 0.06798 -0.00003 89 3PY -0.13364 -0.00045 0.20399 0.19373 -0.00002 90 3PZ 0.00003 -0.42075 -0.00070 -0.00007 0.13665 91 13 C 1S -0.00079 -0.00001 0.00630 -0.04360 -0.00002 92 2S 0.16647 -0.00002 -0.01501 0.37304 0.00002 93 2PX -0.07807 -0.00005 0.01959 0.11609 0.00000 94 2PY -0.07163 0.00019 -0.09322 -0.03939 -0.00001 95 2PZ -0.00001 0.04710 0.00010 0.00002 -0.15482 96 3S -0.28962 0.00056 -0.31187 0.19689 0.00072 97 3PX 0.64870 -0.00028 0.14838 0.29990 -0.00029 98 3PY 0.52789 -0.00002 -0.01125 0.20199 -0.00021 99 3PZ -0.00023 -0.05607 -0.00006 -0.00007 -0.19025 100 4XX 0.02386 0.00038 -0.19247 -0.07343 0.00002 101 4YY 0.07770 -0.00073 0.37051 0.11172 -0.00012 102 4ZZ -0.21911 0.00038 -0.18010 -0.22968 0.00007 103 4XY 0.15843 0.00001 0.01833 -0.15600 0.00014 104 4XZ -0.00004 0.25521 0.00052 0.00006 0.62704 105 4YZ -0.00003 -0.00476 -0.00016 -0.00009 -0.10393 106 14 H 1S 0.00035 0.01917 0.01775 -0.03294 0.04896 107 2S -0.15094 -0.02052 0.07337 -0.17333 0.14989 108 3PX -0.23220 -0.11721 -0.03397 -0.00148 -0.37020 109 3PY -0.17980 0.02547 -0.18262 -0.04473 -0.06747 110 3PZ 0.13627 0.05381 0.02677 0.22540 -0.07940 111 15 H 1S 0.00036 -0.01923 0.01768 -0.03294 -0.04903 112 2S -0.15115 0.02026 0.07349 -0.17334 -0.14995 113 3PX -0.23223 0.11734 -0.03348 -0.00147 0.37027 114 3PY -0.17977 -0.02473 -0.18275 -0.04482 0.06757 115 3PZ -0.13620 0.05398 -0.02649 -0.22535 -0.07948 116 16 N 1S -0.00117 0.00001 -0.00109 -0.00370 0.00000 117 2S -0.03497 0.00009 -0.04125 -0.03848 0.00004 118 2PX -0.00084 0.00002 -0.01297 -0.02494 0.00000 119 2PY -0.00176 0.00000 -0.00601 0.03956 0.00001 120 2PZ 0.00000 0.02531 0.00005 -0.00001 -0.00669 121 3S 0.09194 -0.00030 0.11075 0.16906 -0.00017 122 3PX 0.11636 -0.00021 0.18676 0.22921 -0.00007 123 3PY 0.21326 -0.00003 0.07645 -0.44606 -0.00012 124 3PZ 0.00005 -0.40528 -0.00069 0.00001 0.20015 125 4XX 0.24696 0.00029 -0.12899 -0.30431 0.00000 126 4YY -0.12913 -0.00065 0.38288 -0.12636 -0.00017 127 4ZZ -0.08965 0.00034 -0.23799 0.42861 0.00016 128 4XY 0.09670 -0.00047 0.26304 0.30961 0.00006 129 4XZ -0.00007 0.37386 0.00072 -0.00007 0.11122 130 4YZ 0.00006 0.31529 0.00045 0.00020 -0.40555 131 17 C 1S 0.01316 0.00004 -0.02545 0.00120 0.00001 132 2S 0.24879 -0.00006 0.05581 -0.31198 0.00017 133 2PX -0.17020 -0.00027 0.14054 0.20757 -0.00006 134 2PY -0.12829 0.00003 -0.01605 0.11406 -0.00004 135 2PZ 0.00001 -0.05433 -0.00010 -0.00003 -0.08550 136 3S 1.23985 0.00040 -0.23747 -0.09709 -0.00013 137 3PX -0.09341 -0.00067 0.36979 0.31179 -0.00066 138 3PY -0.05361 -0.00032 0.19413 0.11788 -0.00034 139 3PZ -0.00007 -0.02397 -0.00012 -0.00002 -0.16137 140 4XX -0.08029 0.00070 -0.34086 -0.06769 0.00003 141 4YY 0.06659 -0.00038 0.19736 0.05768 0.00012 142 4ZZ 0.00004 -0.00003 -0.04141 0.13667 -0.00015 143 4XY 0.10232 -0.00040 0.23295 -0.08324 0.00012 144 4XZ 0.00007 0.27321 0.00049 0.00004 0.69138 145 4YZ 0.00005 0.15780 0.00026 0.00003 0.39714 146 18 N 1S 0.01676 0.00000 0.00237 -0.01355 0.00000 147 2S 0.16076 0.00018 -0.13342 0.03190 0.00010 148 2PX -0.07854 -0.00001 -0.00398 0.12253 -0.00004 149 2PY -0.00241 -0.00015 0.07956 0.06069 0.00001 150 2PZ 0.00002 0.05533 0.00009 -0.00001 0.13414 151 3S -0.94190 -0.00102 0.58735 0.52710 -0.00064 152 3PX -0.45282 -0.00030 0.19241 0.21200 -0.00019 153 3PY -0.22832 -0.00037 0.19386 0.13862 -0.00008 154 3PZ 0.00010 0.08294 0.00014 -0.00002 0.24465 155 4XX -0.25705 0.00026 -0.10666 0.13762 -0.00007 156 4YY 0.12061 -0.00042 0.22876 -0.03116 0.00005 157 4ZZ 0.12978 0.00003 -0.02083 -0.13062 -0.00007 158 4XY -0.15002 -0.00043 0.23084 0.16997 0.00003 159 4XZ 0.00012 0.21701 0.00039 -0.00001 0.53900 160 4YZ 0.00004 0.10539 0.00016 -0.00001 0.26874 141 142 143 144 145 V V V V V Eigenvalues -- 2.80020 2.94400 2.99811 3.03128 3.03361 1 1 C 1S -0.01007 0.05316 -0.04574 0.04898 0.08000 2 2S 0.12860 -0.36017 0.37228 -0.38136 -0.61874 3 2PX -0.02532 -0.04348 -0.14206 -0.08922 0.01131 4 2PY 0.02679 0.08727 -0.04646 0.03940 0.25710 5 2PZ 0.01874 0.12141 -0.18008 0.21975 0.22944 6 3S 0.02477 -0.41970 0.28668 -0.35049 -0.53595 7 3PX -0.12758 0.04417 -0.01246 -0.02613 0.02411 8 3PY -0.09292 0.03781 -0.07742 0.13494 0.26286 9 3PZ 0.02223 0.04161 -0.14307 0.21629 0.33583 10 4XX -0.12157 -0.02960 0.09839 -0.04795 -0.19711 11 4YY 0.09027 -0.00737 -0.12487 0.10086 0.05041 12 4ZZ -0.02983 0.14272 -0.12601 0.11367 0.41324 13 4XY 0.03955 0.04844 0.09972 0.10428 0.03954 14 4XZ 0.24696 0.01675 0.02123 0.08107 0.02841 15 4YZ 0.00461 0.15796 -0.25984 0.31077 0.39110 16 2 H 1S -0.01260 0.11058 -0.17380 0.06116 0.22571 17 2S -0.09902 0.14768 -0.18974 0.14147 0.36493 18 3PX -0.12038 0.24555 -0.30251 0.11892 0.47657 19 3PY 0.06840 0.10257 -0.23149 0.11902 0.24860 20 3PZ 0.17099 -0.00632 0.01682 0.04090 0.00562 21 3 H 1S 0.00600 0.15118 -0.15660 0.18910 0.19237 22 2S 0.02464 0.11833 -0.17452 0.24968 0.27093 23 3PX 0.17785 -0.03141 0.04482 0.00703 -0.02628 24 3PY -0.02595 -0.16225 0.22032 -0.27602 -0.22459 25 3PZ -0.03682 0.26336 -0.26199 0.31943 0.35992 26 4 H 1S 0.01620 0.15983 -0.06271 0.15398 0.24826 27 2S -0.01463 0.11888 -0.07517 0.21891 0.35138 28 3PX 0.07504 -0.28097 0.07226 -0.23290 -0.43973 29 3PY 0.06981 0.19702 -0.11569 0.24708 0.34423 30 3PZ -0.16788 -0.01359 -0.03577 -0.03856 -0.00321 31 5 C 1S -0.01006 0.05316 -0.04576 0.04897 -0.08001 32 2S 0.12845 -0.36008 0.37247 -0.38126 0.61877 33 2PX -0.02526 -0.04344 -0.14212 -0.08913 -0.01133 34 2PY 0.02683 0.08717 -0.04651 0.03931 -0.25705 35 2PZ -0.01875 -0.12142 0.18009 -0.21973 0.22949 36 3S 0.02488 -0.41975 0.28672 -0.35038 0.53600 37 3PX -0.12763 0.04421 -0.01248 -0.02606 -0.02421 38 3PY -0.09293 0.03777 -0.07749 0.13487 -0.26285 39 3PZ -0.02235 -0.04155 0.14316 -0.21625 0.33586 40 4XX -0.12148 -0.02951 0.09850 -0.04785 0.19705 41 4YY 0.09035 -0.00742 -0.12484 0.10077 -0.05029 42 4ZZ -0.02994 0.14268 -0.12621 0.11364 -0.41332 43 4XY 0.03953 0.04848 0.09961 0.10435 -0.03973 44 4XZ -0.24716 -0.01683 -0.02114 -0.08118 0.02867 45 4YZ -0.00458 -0.15788 0.25995 -0.31064 0.39104 46 6 H 1S 0.01621 0.15978 -0.06279 0.15392 -0.24829 47 2S -0.01463 0.11884 -0.07528 0.21884 -0.35144 48 3PX 0.07501 -0.28088 0.07237 -0.23279 0.43977 49 3PY 0.06988 0.19696 -0.11580 0.24702 -0.34430 50 3PZ 0.16799 0.01347 0.03580 0.03847 -0.00304 51 7 H 1S 0.00600 0.15118 -0.15663 0.18905 -0.19239 52 2S 0.02467 0.11831 -0.17456 0.24962 -0.27092 53 3PX 0.17793 -0.03135 0.04475 0.00712 0.02618 54 3PY -0.02602 -0.16227 0.22041 -0.27602 0.22467 55 3PZ 0.03689 -0.26332 0.26204 -0.31930 0.35993 56 8 H 1S -0.01256 0.11052 -0.17388 0.06112 -0.22566 57 2S -0.09903 0.14769 -0.18981 0.14143 -0.36496 58 3PX -0.12027 0.24547 -0.30265 0.11886 -0.47655 59 3PY 0.06850 0.10249 -0.23157 0.11897 -0.24853 60 3PZ -0.17111 0.00638 -0.01686 -0.04090 0.00552 61 9 C 1S 0.04052 0.04990 -0.04980 -0.08838 0.00001 62 2S -0.38699 -0.32916 0.46184 0.71693 -0.00013 63 2PX 0.03867 -0.18651 0.10423 0.34610 0.00002 64 2PY 0.05258 -0.05905 0.20801 0.14145 -0.00007 65 2PZ 0.00003 -0.00004 -0.00003 0.00004 -0.17019 66 3S -0.22496 -0.39225 0.21954 0.59394 -0.00006 67 3PX -0.15692 -0.02433 0.25061 0.45290 -0.00007 68 3PY 0.11563 -0.02583 0.10930 0.19761 -0.00005 69 3PZ 0.00000 -0.00003 0.00002 0.00006 -0.07613 70 4XX -0.01824 0.14582 -0.35436 -0.44339 0.00012 71 4YY 0.07310 0.01028 0.02862 -0.05188 -0.00002 72 4ZZ 0.11703 -0.09543 0.13328 0.17103 -0.00003 73 4XY -0.09065 0.20785 -0.13610 -0.47166 0.00005 74 4XZ -0.00011 0.00002 -0.00010 -0.00009 -0.08101 75 4YZ -0.00001 0.00003 -0.00003 -0.00007 -0.14982 76 10 H 1S 0.00420 0.15388 -0.15465 -0.22851 -0.07795 77 2S 0.07213 0.10157 -0.20971 -0.34631 -0.09944 78 3PX 0.04237 -0.02492 0.01474 0.02790 -0.03725 79 3PY -0.10065 -0.18905 0.18877 0.32134 0.09913 80 3PZ 0.09477 0.23533 -0.33677 -0.42101 -0.13227 81 11 H 1S 0.00420 0.15388 -0.15463 -0.22850 0.07802 82 2S 0.07204 0.10160 -0.20969 -0.34631 0.09957 83 3PX 0.04250 -0.02482 0.01463 0.02776 0.03730 84 3PY -0.10063 -0.18912 0.18881 0.32142 -0.09926 85 3PZ -0.09470 -0.23531 0.33669 0.42094 -0.13239 86 12 H 1S 0.04829 0.17392 -0.08075 -0.27491 0.00001 87 2S 0.19406 0.12435 -0.12890 -0.42166 0.00004 88 3PX -0.08762 -0.26754 0.16220 0.45933 -0.00004 89 3PY 0.17041 0.24351 -0.09046 -0.41342 0.00002 90 3PZ -0.00001 -0.00006 0.00005 0.00014 0.05125 91 13 C 1S -0.05077 0.08124 0.07546 -0.00256 -0.00002 92 2S -0.13222 -0.47676 -0.40223 0.00117 0.00008 93 2PX 0.11387 0.11957 0.16935 -0.06517 -0.00001 94 2PY 0.10522 -0.21745 -0.20352 -0.07732 0.00006 95 2PZ 0.00000 0.00003 0.00000 0.00006 -0.13044 96 3S 1.80482 -1.06611 -1.17411 -0.05284 0.00044 97 3PX -0.29936 0.46988 0.72939 0.13751 -0.00017 98 3PY -0.74803 -0.07334 -0.12415 -0.07046 -0.00001 99 3PZ 0.00022 -0.00005 -0.00001 0.00000 -0.16561 100 4XX 0.15217 0.26832 0.23823 0.09775 -0.00011 101 4YY -0.44363 0.11396 0.15634 -0.09049 -0.00010 102 4ZZ 0.34181 -0.14024 -0.12173 -0.03790 0.00016 103 4XY -0.37402 -0.31493 -0.44060 -0.02212 0.00008 104 4XZ 0.00002 0.00010 0.00012 -0.00001 0.02493 105 4YZ 0.00022 -0.00008 -0.00012 0.00006 -0.14892 106 14 H 1S -0.12226 0.24691 0.20185 0.02593 0.08053 107 2S -0.05550 0.20460 0.27825 0.05270 0.11958 108 3PX 0.16038 -0.03338 -0.03172 -0.01204 -0.04888 109 3PY 0.42725 -0.23878 -0.21043 0.01006 -0.08508 110 3PZ -0.07388 -0.38687 -0.33349 -0.08964 -0.10776 111 15 H 1S -0.12224 0.24688 0.20181 0.02598 -0.08070 112 2S -0.05544 0.20454 0.27817 0.05266 -0.11979 113 3PX 0.16033 -0.03336 -0.03170 -0.01209 0.04892 114 3PY 0.42726 -0.23857 -0.21021 0.01007 0.08522 115 3PZ 0.07369 0.38696 0.33351 0.08971 -0.10802 116 16 N 1S 0.01386 0.04169 -0.00968 0.00485 0.00000 117 2S 0.13859 -0.15574 0.05709 0.00887 0.00001 118 2PX -0.01964 0.00971 0.07260 0.08560 -0.00004 119 2PY -0.00247 -0.01478 -0.06894 0.09662 0.00001 120 2PZ 0.00000 0.00000 0.00003 0.00001 0.11250 121 3S -0.66702 -0.13269 0.07038 -0.11470 -0.00001 122 3PX 0.55558 0.06651 0.29115 0.27046 -0.00014 123 3PY -0.23063 -0.11169 -0.18513 0.22109 0.00005 124 3PZ 0.00003 0.00010 0.00015 0.00009 0.43283 125 4XX 0.21826 -0.01023 -0.12986 0.28031 0.00003 126 4YY -0.12205 0.04129 -0.06211 -0.01424 -0.00005 127 4ZZ -0.10429 0.16408 0.17922 -0.24863 0.00001 128 4XY 0.40995 0.05947 0.28472 0.19836 0.00000 129 4XZ -0.00007 -0.00004 -0.00008 0.00006 -0.04571 130 4YZ 0.00005 0.00000 0.00003 -0.00002 -0.33756 131 17 C 1S -0.00825 -0.04930 -0.06380 0.00173 0.00000 132 2S 0.13491 0.64217 0.56391 -0.06753 -0.00003 133 2PX 0.06645 -0.44463 -0.37778 0.09965 0.00008 134 2PY 0.10287 -0.20698 -0.15236 0.03644 0.00003 135 2PZ -0.00001 0.00003 0.00003 -0.00001 -0.01051 136 3S -0.92780 1.11906 1.44681 -0.24318 -0.00021 137 3PX -0.81092 0.48011 0.55026 0.12739 -0.00023 138 3PY -0.07443 0.28196 0.29202 0.17199 -0.00011 139 3PZ 0.00003 -0.00005 -0.00008 -0.00004 0.07497 140 4XX 0.39978 0.34683 0.37928 -0.06080 -0.00006 141 4YY -0.41326 -0.34030 -0.35909 -0.02467 0.00003 142 4ZZ -0.08862 -0.44518 -0.49227 0.06934 0.00003 143 4XY -0.37021 0.39364 0.40769 -0.16254 -0.00005 144 4XZ -0.00001 -0.00006 -0.00008 0.00003 0.03635 145 4YZ 0.00004 -0.00002 -0.00003 0.00002 0.00144 146 18 N 1S -0.00396 0.00864 0.01461 0.00447 0.00001 147 2S -0.01844 -0.23927 -0.28985 0.01677 0.00001 148 2PX 0.05140 -0.35752 -0.35901 0.10612 0.00004 149 2PY -0.07390 -0.21645 -0.20308 0.03764 0.00004 150 2PZ 0.00000 0.00004 0.00003 -0.00001 -0.00225 151 3S -0.12987 -0.29875 -0.32440 0.29858 -0.00008 152 3PX 0.19395 -0.28387 -0.25496 0.14218 0.00003 153 3PY -0.19902 -0.15915 -0.17918 0.03070 -0.00001 154 3PZ 0.00001 0.00003 0.00005 0.00000 0.00052 155 4XX 0.39366 -0.30930 -0.23186 0.13826 0.00007 156 4YY -0.37162 0.01796 0.02467 -0.03085 0.00001 157 4ZZ -0.03119 0.21617 0.21230 -0.01413 -0.00001 158 4XY -0.20710 -0.38478 -0.35537 0.03914 0.00005 159 4XZ -0.00001 0.00008 0.00007 -0.00001 0.01693 160 4YZ 0.00004 0.00005 0.00004 0.00001 -0.00148 146 147 148 149 150 V V V V V Eigenvalues -- 3.15007 3.19418 3.20228 3.21966 3.22347 1 1 C 1S -0.00100 -0.00035 0.00632 -0.02265 0.01557 2 2S -0.01642 -0.02380 -0.00869 -0.04060 0.01911 3 2PX -0.17519 0.15544 -0.39867 -0.12988 0.11249 4 2PY 0.02491 0.39892 0.18823 -0.16557 -0.35301 5 2PZ 0.02643 -0.25922 -0.17508 0.29467 0.11666 6 3S 0.06095 0.02759 -0.11742 0.39622 -0.28211 7 3PX -0.16214 0.17911 -0.48519 -0.16690 0.01812 8 3PY 0.06233 0.48021 0.17383 -0.02121 -0.30925 9 3PZ 0.07401 -0.29505 -0.19965 0.32584 -0.02435 10 4XX 0.01578 -0.49839 -0.05969 0.16564 0.42269 11 4YY -0.06100 0.04587 -0.05577 -0.11102 0.07580 12 4ZZ 0.01161 0.43917 0.19828 -0.25242 -0.34058 13 4XY 0.18535 -0.07853 0.54786 0.11065 -0.23882 14 4XZ -0.05158 -0.03509 -0.05421 0.04262 0.04203 15 4YZ 0.03311 -0.32870 -0.21139 0.39820 0.15272 16 2 H 1S -0.11277 0.32315 -0.24335 -0.19935 -0.07318 17 2S -0.12638 0.32496 -0.27812 -0.18437 -0.08140 18 3PX -0.10617 0.42338 -0.31330 -0.19467 -0.12616 19 3PY -0.11553 0.21867 -0.20413 -0.12952 -0.07903 20 3PZ -0.03293 0.01504 -0.00092 0.00915 0.00863 21 3 H 1S -0.00080 -0.43955 -0.22386 0.32177 0.30052 22 2S 0.05764 -0.43083 -0.18240 0.22532 0.16926 23 3PX -0.03195 0.03631 0.04639 -0.02131 -0.00695 24 3PY -0.01650 0.35752 0.18431 -0.27510 -0.21178 25 3PZ 0.03137 -0.50141 -0.27503 0.43684 0.31232 26 4 H 1S 0.13370 0.14639 0.42338 -0.01786 -0.30580 27 2S 0.14608 0.15014 0.41020 0.03813 -0.18058 28 3PX -0.16805 -0.18151 -0.44324 -0.02246 0.35285 29 3PY 0.13933 0.12571 0.38160 0.01705 -0.31887 30 3PZ 0.01481 0.00937 -0.01206 0.00424 -0.02115 31 5 C 1S -0.00099 0.00034 -0.00632 0.02269 0.01550 32 2S -0.01645 0.02380 0.00868 0.04064 0.01899 33 2PX -0.17532 -0.15517 0.39862 0.12938 0.11210 34 2PY 0.02481 -0.39893 -0.18829 0.16466 -0.35346 35 2PZ -0.02662 -0.25917 -0.17492 0.29441 -0.11736 36 3S 0.06064 -0.02754 0.11746 -0.39693 -0.28091 37 3PX -0.16215 -0.17889 0.48513 0.16621 0.01755 38 3PY 0.06218 -0.48024 -0.17390 0.02042 -0.30927 39 3PZ -0.07419 -0.29500 -0.19944 0.32604 0.02353 40 4XX 0.01592 0.49834 0.05970 -0.16426 0.42313 41 4YY -0.06108 -0.04592 0.05577 0.11118 0.07548 42 4ZZ 0.01155 -0.43907 -0.19826 0.25138 -0.34123 43 4XY 0.18550 0.07831 -0.54770 -0.11045 -0.23845 44 4XZ 0.05154 -0.03481 -0.05404 0.04245 -0.04185 45 4YZ -0.03325 -0.32869 -0.21157 0.39781 -0.15391 46 6 H 1S 0.13375 -0.14655 -0.42333 0.01757 -0.30581 47 2S 0.14612 -0.15024 -0.41014 -0.03822 -0.18043 48 3PX -0.16812 0.18167 0.44316 0.02285 0.35272 49 3PY 0.13941 -0.12587 -0.38160 -0.01743 -0.31880 50 3PZ -0.01489 0.00944 -0.01187 0.00431 0.02129 51 7 H 1S -0.00058 0.43951 0.22386 -0.32095 0.30135 52 2S 0.05785 0.43077 0.18235 -0.22495 0.16984 53 3PX -0.03198 -0.03618 -0.04631 0.02120 -0.00692 54 3PY -0.01667 -0.35756 -0.18433 0.27461 -0.21254 55 3PZ -0.03164 -0.50130 -0.27499 0.43598 -0.31343 56 8 H 1S -0.11290 -0.32297 0.24327 0.19851 -0.07375 57 2S -0.12640 -0.32485 0.27802 0.18366 -0.08200 58 3PX -0.10632 -0.42319 0.31321 0.19354 -0.12675 59 3PY -0.11561 -0.21850 0.20403 0.12882 -0.07941 60 3PZ 0.03293 0.01495 -0.00085 0.00919 -0.00868 61 9 C 1S 0.01173 0.00000 0.00000 -0.00002 -0.00760 62 2S 0.12911 -0.00001 0.00001 -0.00008 -0.04321 63 2PX 0.22447 -0.00010 0.00010 0.00026 0.27231 64 2PY -0.31923 0.00010 -0.00012 -0.00087 -0.54878 65 2PZ 0.00009 0.47058 -0.43836 0.36103 -0.00035 66 3S -0.46011 -0.00004 -0.00001 0.00054 0.21607 67 3PX 0.49914 -0.00013 0.00010 0.00000 0.09725 68 3PY -0.42265 0.00015 -0.00014 -0.00078 -0.41396 69 3PZ 0.00016 0.51994 -0.44353 0.18260 -0.00015 70 4XX 0.23183 -0.00005 0.00008 0.00082 0.50883 71 4YY 0.10571 0.00012 -0.00011 0.00016 0.08653 72 4ZZ -0.32898 -0.00003 0.00001 -0.00118 -0.63145 73 4XY -0.32039 -0.00009 0.00007 -0.00074 -0.49867 74 4XZ 0.00017 0.03152 -0.03920 0.03347 0.00026 75 4YZ -0.00008 0.60836 -0.57904 0.48538 -0.00082 76 10 H 1S 0.20530 0.37868 -0.35549 0.28991 0.27918 77 2S 0.20662 0.35073 -0.30895 0.14530 0.19561 78 3PX -0.03491 -0.02780 0.03253 -0.04090 -0.02980 79 3PY -0.10219 -0.31882 0.29252 -0.23222 -0.25757 80 3PZ 0.20837 0.43331 -0.41078 0.33391 0.34019 81 11 H 1S 0.20524 -0.37874 0.35557 -0.28898 0.27994 82 2S 0.20665 -0.35079 0.30907 -0.14455 0.19594 83 3PX -0.03487 0.02765 -0.03240 0.04064 -0.02976 84 3PY -0.10220 0.31897 -0.29268 0.23141 -0.25824 85 3PZ -0.20833 0.43333 -0.41084 0.33267 -0.34101 86 12 H 1S -0.34638 0.00004 -0.00006 -0.00084 -0.56813 87 2S -0.41837 0.00007 -0.00006 -0.00059 -0.36600 88 3PX 0.39848 -0.00004 0.00006 0.00086 0.60737 89 3PY -0.35906 0.00004 -0.00005 -0.00073 -0.49527 90 3PZ 0.00011 -0.01750 0.01585 0.01625 0.00015 91 13 C 1S -0.00451 -0.00001 0.00000 -0.00003 -0.03135 92 2S 0.52620 0.00003 0.00002 -0.00026 -0.15464 93 2PX 0.27125 -0.00001 0.00000 -0.00004 0.01319 94 2PY 0.46399 0.00002 0.00007 -0.00019 -0.23742 95 2PZ -0.00018 0.22906 0.32534 0.56019 -0.00071 96 3S -1.74688 0.00012 0.00004 0.00164 1.13728 97 3PX 1.14104 -0.00009 -0.00001 -0.00029 -0.10513 98 3PY 1.07972 -0.00004 0.00021 -0.00040 -0.46248 99 3PZ -0.00035 0.26606 0.64788 0.63317 -0.00076 100 4XX -0.79200 0.00003 -0.00001 0.00041 0.24065 101 4YY 0.08755 0.00010 0.00017 0.00021 -0.09697 102 4ZZ 0.55172 -0.00020 -0.00020 -0.00079 -0.35134 103 4XY -0.14881 0.00001 0.00004 -0.00003 -0.11873 104 4XZ 0.00000 0.08230 0.13478 0.19834 -0.00024 105 4YZ 0.00006 0.31306 0.46348 0.81039 -0.00119 106 14 H 1S -0.27677 -0.19694 -0.31516 -0.51100 0.10952 107 2S -0.37150 -0.17001 -0.36709 -0.39163 0.09057 108 3PX 0.02607 0.02175 0.03808 0.03355 0.00078 109 3PY 0.26768 0.16765 0.25768 0.42052 -0.14068 110 3PZ 0.49830 0.21539 0.31933 0.54247 -0.21444 111 15 H 1S -0.27687 0.19698 0.31516 0.51130 0.10811 112 2S -0.37163 0.17009 0.36703 0.39181 0.08949 113 3PX 0.02603 -0.02174 -0.03809 -0.03357 0.00087 114 3PY 0.26754 -0.16758 -0.25754 -0.42068 -0.13943 115 3PZ -0.49854 0.21554 0.31944 0.54324 0.21301 116 16 N 1S -0.00556 0.00000 0.00000 0.00000 -0.00033 117 2S -0.05788 -0.00001 0.00000 0.00005 0.02879 118 2PX -0.04595 0.00000 0.00000 0.00002 -0.00063 119 2PY -0.00517 0.00000 0.00000 0.00003 0.02918 120 2PZ -0.00003 0.00216 0.01782 -0.00984 0.00002 121 3S 0.38024 0.00001 0.00003 -0.00019 -0.11708 122 3PX 0.01489 0.00004 -0.00001 -0.00012 0.17602 123 3PY 0.36864 -0.00002 -0.00005 -0.00085 -0.57363 124 3PZ 0.00007 0.05668 -0.21929 0.38341 -0.00049 125 4XX 0.03258 0.00001 -0.00002 -0.00033 -0.18795 126 4YY 0.06272 -0.00002 -0.00002 -0.00012 -0.05339 127 4ZZ -0.05125 0.00002 0.00002 0.00039 0.21307 128 4XY -0.06259 0.00004 -0.00003 0.00011 0.15617 129 4XZ 0.00002 0.00232 0.01652 -0.00644 -0.00008 130 4YZ 0.00002 -0.04334 0.06179 -0.26961 0.00041 131 17 C 1S -0.11255 0.00000 0.00000 0.00005 0.02454 132 2S 0.74693 -0.00005 0.00001 -0.00031 -0.15080 133 2PX -0.28012 0.00004 -0.00001 0.00006 0.01603 134 2PY -0.15656 0.00002 -0.00001 0.00006 0.02971 135 2PZ 0.00003 -0.01929 -0.01919 -0.02275 0.00003 136 3S 2.18061 -0.00012 0.00008 -0.00071 -0.46594 137 3PX 1.50139 -0.00011 -0.00003 -0.00106 -0.56491 138 3PY 0.61730 -0.00006 -0.00008 -0.00049 -0.23409 139 3PZ -0.00015 -0.02326 -0.10886 -0.11751 0.00022 140 4XX 0.36672 -0.00003 0.00001 -0.00005 -0.00650 141 4YY -0.36275 0.00000 -0.00002 0.00012 0.03990 142 4ZZ -0.73122 0.00004 0.00000 0.00029 0.14111 143 4XY 0.70778 -0.00005 0.00001 -0.00024 -0.14850 144 4XZ -0.00020 0.04998 0.04994 0.10666 -0.00009 145 4YZ -0.00011 -0.00837 -0.01550 0.00471 0.00002 146 18 N 1S 0.01530 0.00001 -0.00001 -0.00002 -0.01560 147 2S -0.48183 0.00000 0.00006 0.00025 0.14695 148 2PX -0.45688 0.00004 -0.00001 0.00013 0.06419 149 2PY -0.22406 0.00002 -0.00001 0.00007 0.02616 150 2PZ 0.00002 -0.00019 0.00928 0.02041 -0.00003 151 3S 0.24916 -0.00005 -0.00005 -0.00054 -0.22966 152 3PX -0.17189 0.00002 -0.00004 -0.00004 -0.00817 153 3PY -0.02459 0.00000 0.00001 -0.00010 -0.05044 154 3PZ 0.00001 0.03409 0.03738 0.05226 -0.00006 155 4XX -0.33838 0.00007 -0.00005 0.00010 0.03410 156 4YY 0.14791 0.00002 -0.00003 -0.00012 -0.09980 157 4ZZ 0.25811 0.00000 -0.00005 -0.00016 -0.09377 158 4XY -0.29447 0.00003 0.00000 0.00008 0.02362 159 4XZ 0.00002 0.03067 0.02830 0.06103 -0.00008 160 4YZ 0.00000 0.01625 0.03185 0.05025 -0.00006 151 152 153 154 155 V V V V V Eigenvalues -- 3.23270 3.29890 3.31093 3.90475 3.97329 1 1 C 1S -0.00424 0.00185 -0.00383 0.07795 -0.04632 2 2S -0.00899 0.01413 0.03380 -0.60877 0.29609 3 2PX 0.55233 -0.07485 -0.42024 0.00966 0.00307 4 2PY 0.01185 -0.39849 0.04544 -0.02900 0.00613 5 2PZ 0.00405 0.26293 0.01073 -0.02532 0.01513 6 3S 0.08078 -0.02518 0.05424 0.58506 -0.53589 7 3PX 0.48320 -0.02280 -0.29839 -0.06312 -0.03499 8 3PY 0.04921 -0.34276 0.03990 0.30197 -0.00403 9 3PZ 0.05721 0.19090 0.02110 0.24721 -0.13150 10 4XX -0.22033 0.51378 0.08474 0.40360 -0.29683 11 4YY 0.09337 0.02697 -0.11092 0.36251 -0.18599 12 4ZZ 0.06556 -0.51916 -0.02535 0.28451 -0.08693 13 4XY -0.73354 -0.02167 0.62078 -0.00861 0.01412 14 4XZ 0.00736 0.04289 0.03383 -0.01280 0.00910 15 4YZ -0.02036 0.38051 0.02229 -0.12012 0.11013 16 2 H 1S 0.49414 -0.24399 -0.33958 -0.14014 0.07600 17 2S 0.37276 -0.22782 -0.26093 0.07412 0.15014 18 3PX 0.63211 -0.32441 -0.43237 -0.07813 0.04296 19 3PY 0.34353 -0.18956 -0.22557 -0.02272 0.03624 20 3PZ 0.00247 -0.01307 0.01520 0.03095 -0.00098 21 3 H 1S -0.05347 0.43529 0.01366 -0.14561 0.05737 22 2S 0.00431 0.37621 -0.00188 -0.04641 0.02062 23 3PX -0.01116 -0.05577 0.00431 0.02436 0.00270 24 3PY 0.02576 -0.36902 -0.01183 0.05000 -0.04698 25 3PZ -0.03395 0.50568 0.01257 -0.07313 0.01415 26 4 H 1S -0.41420 -0.21018 0.33240 -0.09932 0.11100 27 2S -0.29218 -0.19831 0.27060 0.07497 0.09578 28 3PX 0.41635 0.23828 -0.37263 0.05686 -0.06366 29 3PY -0.37507 -0.19658 0.31578 -0.03150 0.04828 30 3PZ 0.00432 0.01607 -0.01930 0.01891 -0.01563 31 5 C 1S -0.00421 0.00186 0.00383 0.07795 -0.04630 32 2S -0.00890 0.01415 -0.03377 -0.60871 0.29603 33 2PX 0.55256 -0.07484 0.42025 0.00963 0.00305 34 2PY 0.01210 -0.39854 -0.04553 -0.02901 0.00609 35 2PZ -0.00347 -0.26289 0.01081 0.02533 -0.01512 36 3S 0.07999 -0.02526 -0.05426 0.58500 -0.53624 37 3PX 0.48363 -0.02275 0.29844 -0.06309 -0.03514 38 3PY 0.04927 -0.34288 -0.04000 0.30189 -0.00411 39 3PZ -0.05658 -0.19085 0.02112 -0.24724 0.13161 40 4XX -0.22077 0.51383 -0.08479 0.40357 -0.29673 41 4YY 0.09360 0.02687 0.11100 0.36252 -0.18596 42 4ZZ 0.06598 -0.51912 0.02528 0.28444 -0.08684 43 4XY -0.73372 -0.02157 -0.62081 -0.00861 0.01421 44 4XZ -0.00729 -0.04255 0.03387 0.01285 -0.00918 45 4YZ 0.02068 -0.38060 0.02201 0.12011 -0.11008 46 6 H 1S -0.41415 -0.21017 -0.33245 -0.09929 0.11104 47 2S -0.29224 -0.19834 -0.27065 0.07499 0.09584 48 3PX 0.41631 0.23826 0.37267 0.05686 -0.06366 49 3PY -0.37511 -0.19660 -0.31585 -0.03148 0.04831 50 3PZ -0.00414 -0.01597 -0.01915 -0.01889 0.01560 51 7 H 1S -0.05394 0.43532 -0.01358 -0.14561 0.05735 52 2S 0.00399 0.37625 0.00199 -0.04638 0.02068 53 3PX -0.01116 -0.05565 -0.00434 0.02435 0.00271 54 3PY 0.02618 -0.36910 0.01177 0.05001 -0.04696 55 3PZ 0.03455 -0.50566 0.01247 0.07312 -0.01414 56 8 H 1S 0.49451 -0.24402 0.33959 -0.14013 0.07601 57 2S 0.37322 -0.22787 0.26091 0.07408 0.15007 58 3PX 0.63255 -0.32447 0.43238 -0.07819 0.04286 59 3PY 0.34374 -0.18956 0.22554 -0.02272 0.03621 60 3PZ -0.00232 0.01301 0.01530 -0.03098 0.00098 61 9 C 1S 0.03078 -0.00670 0.00000 0.05577 -0.08046 62 2S 0.11619 0.00094 -0.00001 -0.30042 0.67830 63 2PX 0.09992 -0.25961 -0.00007 0.03422 -0.01586 64 2PY 0.17183 0.37310 0.00008 0.03351 0.01374 65 2PZ 0.00010 -0.00012 0.42845 0.00000 -0.00001 66 3S -0.71938 0.06448 -0.00004 0.41729 -0.74545 67 3PX 0.34591 -0.25119 -0.00004 -0.00133 0.50088 68 3PY 0.25839 0.29772 0.00006 -0.17090 0.04079 69 3PZ 0.00000 -0.00012 0.32452 0.00004 0.00011 70 4XX -0.15715 -0.40881 -0.00006 0.08488 -0.33226 71 4YY 0.09017 -0.06945 0.00013 0.24616 -0.37468 72 4ZZ 0.27683 0.40642 -0.00004 0.30298 -0.43853 73 4XY -0.08435 0.48776 -0.00011 -0.13405 0.10849 74 4XZ -0.00007 -0.00023 0.10843 -0.00003 0.00002 75 4YZ 0.00015 0.00011 0.64463 -0.00001 0.00003 76 10 H 1S -0.05656 -0.19674 0.34517 -0.07514 0.15006 77 2S -0.08276 -0.16653 0.29360 -0.04685 0.00042 78 3PX 0.01635 0.00898 -0.01332 -0.01357 0.00595 79 3PY 0.10960 0.14516 -0.28570 0.04584 -0.02186 80 3PZ -0.14967 -0.23075 0.41548 -0.06178 0.06816 81 11 H 1S -0.05673 -0.19669 -0.34520 -0.07516 0.15002 82 2S -0.08272 -0.16645 -0.29363 -0.04685 0.00043 83 3PX 0.01632 0.00888 0.01318 -0.01360 0.00596 84 3PY 0.10975 0.14517 0.28581 0.04586 -0.02187 85 3PZ 0.14984 0.23066 0.41546 0.06177 -0.06815 86 12 H 1S 0.05595 0.43729 0.00002 -0.10518 0.11698 87 2S 0.04141 0.39497 0.00001 -0.11479 -0.10280 88 3PX 0.00247 -0.48168 -0.00001 0.03380 -0.05956 89 3PY 0.01010 0.43415 0.00001 -0.06963 0.05915 90 3PZ 0.00001 -0.00014 -0.00658 0.00001 -0.00002 91 13 C 1S -0.00811 -0.00400 0.00000 0.16052 -0.03084 92 2S 0.27845 0.11088 0.00006 -0.62445 0.77570 93 2PX 0.17066 0.06716 0.00001 0.19429 0.14394 94 2PY 0.09300 0.13560 -0.00007 0.14024 0.06227 95 2PZ 0.00032 0.00002 -0.38216 -0.00003 -0.00001 96 3S -1.18802 -0.18706 -0.00018 -2.39332 -4.51721 97 3PX 0.76723 0.09193 0.00005 1.19701 1.28056 98 3PY 0.35492 0.22521 -0.00006 0.44523 0.98863 99 3PZ 0.00025 0.00002 -0.54529 -0.00017 -0.00045 100 4XX -0.34040 -0.29568 -0.00007 0.23297 -0.41648 101 4YY 0.01291 0.07998 -0.00024 0.53167 -0.25729 102 4ZZ 0.07767 0.19934 0.00026 0.71999 -0.32850 103 4XY -0.20277 -0.04578 -0.00003 -0.00695 -0.18157 104 4XZ 0.00016 0.00002 -0.09608 0.00001 0.00005 105 4YZ 0.00053 0.00013 -0.63570 0.00007 -0.00001 106 14 H 1S -0.04237 -0.09341 0.36409 -0.11297 0.18344 107 2S -0.05297 -0.12639 0.35654 0.06310 0.06970 108 3PX 0.00610 0.02692 -0.05074 0.01419 -0.02759 109 3PY 0.05070 0.08190 -0.29145 0.04593 -0.04001 110 3PZ 0.10025 0.15827 -0.38735 0.12083 -0.05599 111 15 H 1S -0.04173 -0.09330 -0.36411 -0.11296 0.18341 112 2S -0.05252 -0.12628 -0.35656 0.06303 0.06954 113 3PX 0.00603 0.02691 0.05075 0.01418 -0.02762 114 3PY 0.05013 0.08173 0.29128 0.04588 -0.03998 115 3PZ -0.09959 -0.15818 -0.38753 -0.12084 0.05601 116 16 N 1S -0.00160 -0.00397 0.00000 0.36041 -0.33467 117 2S -0.05072 -0.01425 -0.00002 -0.26594 0.16054 118 2PX -0.04525 -0.00936 0.00000 -0.00533 -0.02048 119 2PY -0.01036 0.00063 -0.00001 -0.00417 -0.01175 120 2PZ -0.00002 0.00000 -0.01735 0.00000 -0.00002 121 3S 0.27190 0.12946 0.00007 -3.48553 3.74261 122 3PX 0.43419 -0.11242 0.00000 0.01994 0.00963 123 3PY 0.28656 0.00214 0.00010 0.20247 0.34634 124 3PZ 0.00038 0.00004 0.14198 0.00005 0.00018 125 4XX 0.10823 -0.13145 -0.00003 1.12727 -0.97117 126 4YY -0.00063 0.17342 0.00003 1.10904 -0.98087 127 4ZZ -0.06198 -0.04687 0.00003 1.05210 -1.05998 128 4XY 0.19290 -0.03854 0.00003 0.02404 -0.02583 129 4XZ 0.00001 -0.00002 0.15740 0.00001 0.00002 130 4YZ -0.00013 -0.00005 -0.01515 -0.00001 -0.00001 131 17 C 1S -0.06346 -0.03593 -0.00001 0.11509 -0.01710 132 2S 0.28287 0.21864 0.00003 -1.08070 -0.37052 133 2PX -0.16799 -0.04948 -0.00002 -0.29830 -0.23839 134 2PY -0.08206 -0.01734 -0.00001 -0.18495 -0.16458 135 2PZ 0.00000 0.00000 0.01000 0.00004 0.00003 136 3S 1.10519 0.56412 0.00012 -1.69510 -2.35504 137 3PX 1.24335 0.12205 0.00015 3.45848 5.30470 138 3PY 0.52312 -0.02811 0.00007 1.84347 2.77922 139 3PZ -0.00018 -0.00001 0.15304 -0.00043 -0.00054 140 4XX 0.21904 0.05503 0.00001 0.87802 0.42953 141 4YY -0.20460 -0.09505 -0.00001 0.54805 0.05729 142 4ZZ -0.37597 -0.21063 -0.00003 0.39815 0.00234 143 4XY 0.32777 0.20551 0.00003 0.21059 0.31012 144 4XZ -0.00002 -0.00004 -0.06122 -0.00005 -0.00007 145 4YZ -0.00005 -0.00004 -0.00604 -0.00003 -0.00002 146 18 N 1S -0.00234 -0.00008 -0.00001 -0.34153 -0.46655 147 2S -0.24712 -0.08004 0.00002 0.00204 -0.02834 148 2PX -0.20715 -0.12245 -0.00002 -0.34048 -0.33837 149 2PY -0.13312 -0.04437 -0.00001 -0.18800 -0.17699 150 2PZ 0.00003 0.00000 0.00027 0.00003 0.00003 151 3S 0.57836 -0.17254 0.00011 5.81178 8.69424 152 3PX -0.00597 -0.09831 -0.00001 1.44655 2.26598 153 3PY 0.09045 -0.03447 0.00001 0.74596 1.17490 154 3PZ 0.00001 0.00002 -0.08656 -0.00010 -0.00020 155 4XX -0.18510 -0.10363 -0.00007 -1.03806 -1.33683 156 4YY 0.04262 0.03250 -0.00004 -1.01601 -1.34710 157 4ZZ 0.11203 0.03707 -0.00002 -0.97227 -1.36555 158 4XY -0.14584 -0.05375 -0.00001 -0.04205 0.00791 159 4XZ 0.00005 0.00001 -0.05535 0.00001 0.00000 160 4YZ 0.00004 0.00000 -0.03219 0.00001 0.00000 156 157 158 159 160 V V V V V Eigenvalues -- 4.09730 4.30696 4.32293 4.33552 4.54457 1 1 C 1S 0.02778 0.26259 -0.36387 0.19456 0.04086 2 2S -0.02304 -1.57412 1.79004 -0.95368 -0.02292 3 2PX -0.03866 -0.02710 0.00253 0.04130 -0.01345 4 2PY 0.02134 -0.00433 0.03440 0.02639 0.04078 5 2PZ -0.01108 -0.03989 -0.01277 -0.02414 -0.00282 6 3S 0.16941 -1.43839 1.87872 -0.98441 -0.26877 7 3PX 0.19304 0.14698 -0.00921 -0.25788 0.08223 8 3PY -0.08311 -0.16965 -0.02414 -0.29529 -0.21819 9 3PZ 0.10523 -0.05490 0.32878 0.00395 0.00367 10 4XX 0.10109 1.13511 -1.55800 0.77733 0.12846 11 4YY 0.05923 1.12741 -1.48458 0.77727 0.10260 12 4ZZ 0.06315 1.16626 -1.36502 0.80674 0.10998 13 4XY 0.03489 0.04018 0.00213 -0.07421 0.06248 14 4XZ -0.00869 0.00792 0.00213 -0.02721 0.00972 15 4YZ -0.10119 -0.02613 0.05376 -0.08642 -0.04506 16 2 H 1S -0.01962 -0.12123 0.16203 -0.08005 -0.02212 17 2S 0.03539 0.26580 -0.33130 -0.06641 0.02813 18 3PX -0.05341 -0.16651 0.22248 -0.09052 -0.05856 19 3PY 0.00353 -0.07231 0.12607 -0.03911 0.02851 20 3PZ -0.00277 -0.01205 -0.04892 0.00241 0.01064 21 3 H 1S -0.03538 -0.12512 0.15975 -0.07519 0.02075 22 2S 0.04195 0.26397 -0.16765 0.25572 0.07041 23 3PX -0.03104 -0.01206 -0.01793 0.04224 -0.00554 24 3PY 0.05408 0.11501 -0.15529 0.11057 0.03455 25 3PZ -0.02097 -0.15131 0.15835 -0.10840 -0.01938 26 4 H 1S -0.04047 -0.12936 0.15409 -0.09237 0.00177 27 2S -0.12321 0.13588 -0.31158 0.15652 -0.07157 28 3PX 0.01195 0.11716 -0.19048 0.14866 0.01222 29 3PY 0.00102 -0.10119 0.16784 -0.05783 0.01657 30 3PZ 0.01533 0.00131 -0.05035 0.00016 0.00619 31 5 C 1S 0.02781 0.26256 0.36372 0.19491 0.04078 32 2S -0.02310 -1.57396 -1.78930 -0.95537 -0.02271 33 2PX -0.03867 -0.02711 -0.00257 0.04129 -0.01344 34 2PY 0.02136 -0.00432 -0.03442 0.02637 0.04079 35 2PZ 0.01107 0.03989 -0.01278 0.02414 0.00280 36 3S 0.16917 -1.43835 -1.87788 -0.98616 -0.26795 37 3PX 0.19310 0.14697 0.00939 -0.25786 0.08212 38 3PY -0.08319 -0.16968 0.02442 -0.29526 -0.21804 39 3PZ -0.10510 0.05497 0.32880 -0.00370 -0.00375 40 4XX 0.10116 1.13499 1.55740 0.77879 0.12819 41 4YY 0.05932 1.12729 1.48398 0.77870 0.10235 42 4ZZ 0.06323 1.16614 1.36437 0.80802 0.10970 43 4XY 0.03490 0.04017 -0.00208 -0.07425 0.06247 44 4XZ 0.00870 -0.00794 0.00218 0.02722 -0.00972 45 4YZ 0.10122 0.02616 0.05367 0.08644 0.04506 46 6 H 1S -0.04045 -0.12935 -0.15403 -0.09253 0.00178 47 2S -0.12320 0.13585 0.31141 0.15681 -0.07159 48 3PX 0.01195 0.11713 0.19036 0.14885 0.01219 49 3PY 0.00103 -0.10119 -0.16782 -0.05800 0.01660 50 3PZ -0.01533 -0.00126 -0.05027 -0.00016 -0.00618 51 7 H 1S -0.03537 -0.12510 -0.15969 -0.07533 0.02074 52 2S 0.04194 0.26397 0.16742 0.25588 0.07028 53 3PX -0.03104 -0.01211 0.01785 0.04223 -0.00553 54 3PY 0.05411 0.11502 0.15523 0.11073 0.03452 55 3PZ 0.02098 0.15128 0.15826 0.10855 0.01936 56 8 H 1S -0.01963 -0.12121 -0.16196 -0.08020 -0.02212 57 2S 0.03544 0.26579 0.33137 -0.06611 0.02800 58 3PX -0.05344 -0.16649 -0.22240 -0.09071 -0.05851 59 3PY 0.00352 -0.07229 -0.12603 -0.03923 0.02853 60 3PZ 0.00275 0.01202 -0.04896 -0.00247 -0.01065 61 9 C 1S 0.01983 0.23730 0.00021 -0.42949 -0.06819 62 2S -0.00655 -1.41626 -0.00101 2.04387 0.30388 63 2PX -0.02010 0.01420 0.00002 -0.00928 -0.03655 64 2PY 0.02044 0.04902 0.00000 0.00201 0.01211 65 2PZ -0.00002 0.00000 -0.06364 -0.00003 0.00000 66 3S 0.13676 -1.36850 -0.00112 2.29349 0.71472 67 3PX 0.04289 0.24920 0.00009 -0.33802 -0.18810 68 3PY -0.17356 -0.10169 0.00011 -0.18424 -0.16063 69 3PZ 0.00004 0.00003 0.35397 0.00014 -0.00007 70 4XX -0.02893 0.98527 0.00081 -1.64555 -0.30797 71 4YY 0.05943 1.04250 0.00084 -1.73539 -0.27232 72 4ZZ 0.10700 1.06843 0.00089 -1.77362 -0.22795 73 4XY -0.01700 0.03906 -0.00003 0.11247 0.05503 74 4XZ -0.00002 -0.00002 -0.03898 0.00000 -0.00003 75 4YZ 0.00000 0.00002 -0.10890 -0.00003 0.00000 76 10 H 1S -0.02295 -0.10447 0.00175 0.17000 -0.01059 77 2S 0.03229 0.23997 0.13447 -0.29334 -0.01982 78 3PX -0.02326 -0.00422 0.01006 0.02692 -0.00723 79 3PY 0.02401 0.11682 0.00287 -0.14458 -0.00455 80 3PZ -0.01454 -0.12775 -0.04825 0.24868 0.02992 81 11 H 1S -0.02296 -0.10448 -0.00192 0.17001 -0.01056 82 2S 0.03232 0.23999 -0.13416 -0.29351 -0.01979 83 3PX -0.02327 -0.00427 -0.01007 0.02701 -0.00721 84 3PY 0.02401 0.11685 -0.00273 -0.14463 -0.00457 85 3PZ 0.01452 0.12773 -0.04801 -0.24868 -0.02992 86 12 H 1S -0.02439 -0.11168 -0.00009 0.18577 0.02690 87 2S -0.08747 0.10249 0.00015 -0.28976 -0.07148 88 3PX -0.01232 0.10113 0.00010 -0.19469 -0.04878 89 3PY -0.00962 -0.08743 -0.00012 0.23557 0.06180 90 3PZ -0.00001 0.00003 -0.05265 -0.00009 -0.00001 91 13 C 1S -0.26196 -0.06686 -0.00005 0.05106 -0.42534 92 2S 1.39476 0.12407 0.00031 -0.36904 1.79486 93 2PX -0.19977 -0.03107 0.00002 -0.00578 0.15373 94 2PY -0.12559 0.01616 -0.00002 0.01829 0.03280 95 2PZ 0.00003 0.00000 -0.06358 -0.00003 0.00000 96 3S 0.11245 -0.07712 0.00006 0.37865 5.03616 97 3PX 0.69995 0.24676 0.00026 -0.71455 -0.96777 98 3PY -0.05106 0.02284 0.00026 -0.33915 -0.89724 99 3PZ 0.00000 -0.00008 0.46478 0.00024 0.00017 100 4XX -0.73219 -0.17570 -0.00023 0.21572 -1.77354 101 4YY -1.04983 -0.19438 -0.00025 0.27154 -1.65988 102 4ZZ -1.18062 -0.25273 -0.00022 0.29547 -1.66370 103 4XY 0.21025 -0.07886 -0.00002 0.02908 -0.18332 104 4XZ -0.00007 0.00002 0.01757 -0.00002 0.00006 105 4YZ -0.00004 -0.00002 -0.07239 -0.00006 -0.00001 106 14 H 1S 0.16921 0.03242 -0.03511 -0.03186 0.07758 107 2S -0.19620 -0.02791 -0.17436 0.10577 -0.31097 108 3PX 0.00608 -0.03466 0.00890 0.05580 -0.02005 109 3PY -0.07694 -0.00971 0.01134 0.05830 -0.11245 110 3PZ -0.17221 -0.04774 -0.03342 0.02793 -0.23941 111 15 H 1S 0.16921 0.03240 0.03516 -0.03186 0.07755 112 2S -0.19617 -0.02797 0.17420 0.10593 -0.31100 113 3PX 0.00606 -0.03468 -0.00897 0.05583 -0.02002 114 3PY -0.07687 -0.00968 -0.01143 0.05828 -0.11232 115 3PZ 0.17225 0.04774 -0.03336 -0.02801 0.23946 116 16 N 1S 0.20608 -0.18760 0.00001 -0.00306 0.08669 117 2S -0.19679 0.35855 -0.00001 0.00245 -0.11929 118 2PX -0.01875 0.00092 0.00000 -0.02022 0.03751 119 2PY -0.00636 -0.00864 0.00001 -0.01751 -0.00030 120 2PZ -0.00001 -0.00001 0.02397 0.00001 0.00002 121 3S -2.10021 2.07348 -0.00004 0.07105 -1.33382 122 3PX 0.03108 -0.03652 -0.00003 0.08280 -0.04149 123 3PY 0.07679 0.07650 -0.00007 0.10667 -0.20565 124 3PZ 0.00004 0.00006 -0.17414 -0.00012 -0.00016 125 4XX 0.67290 -0.65494 -0.00004 0.13801 0.36159 126 4YY 0.69085 -0.69135 0.00005 -0.03284 0.34781 127 4ZZ 0.67333 -0.76548 0.00004 -0.13084 0.21715 128 4XY -0.10013 -0.08985 -0.00010 0.11184 -0.08310 129 4XZ 0.00002 0.00003 0.01593 0.00006 0.00003 130 4YZ 0.00000 -0.00003 0.20049 0.00010 -0.00005 131 17 C 1S -0.35933 -0.02701 0.00005 -0.04163 0.28140 132 2S 1.90594 0.08704 -0.00037 0.33363 -1.42421 133 2PX 0.09882 -0.01564 -0.00002 0.02242 -0.08479 134 2PY 0.08285 0.00507 -0.00003 0.04804 -0.03233 135 2PZ -0.00002 0.00000 -0.01079 -0.00002 0.00000 136 3S -1.10492 0.22155 0.00015 0.14743 -0.84361 137 3PX 2.40496 0.30993 0.00017 -0.84509 -2.98950 138 3PY 1.21413 0.14374 0.00007 -0.59406 -1.43415 139 3PZ -0.00023 0.00001 -0.07307 0.00015 0.00036 140 4XX -1.63306 -0.05328 0.00032 -0.31307 1.65267 141 4YY -1.28757 -0.07953 0.00019 -0.17409 1.08177 142 4ZZ -1.21577 -0.09625 0.00018 -0.16753 0.85259 143 4XY -0.27032 0.06432 0.00007 -0.09257 0.47236 144 4XZ 0.00005 -0.00001 -0.02459 0.00001 -0.00010 145 4YZ 0.00000 -0.00001 -0.03965 -0.00002 -0.00006 146 18 N 1S -0.15684 0.00092 0.00000 0.05787 0.08501 147 2S 0.19216 -0.03494 -0.00006 0.08729 -0.25277 148 2PX 0.30603 -0.00969 -0.00007 0.09797 -0.41352 149 2PY 0.15246 -0.01018 -0.00004 0.04433 -0.21318 150 2PZ -0.00003 0.00000 -0.00347 -0.00001 0.00004 151 3S 3.98708 0.18110 0.00006 -1.24585 -3.23532 152 3PX 1.22176 0.02471 -0.00002 -0.33363 -0.89473 153 3PY 0.66666 0.04604 0.00000 -0.10140 -0.50638 154 3PZ -0.00011 -0.00003 0.00744 -0.00001 0.00006 155 4XX -0.23800 -0.01359 -0.00004 0.16298 0.03757 156 4YY -0.45936 0.02239 -0.00001 0.17336 0.25235 157 4ZZ -0.54442 0.01491 0.00001 0.15041 0.35005 158 4XY 0.19970 -0.00180 -0.00003 0.03485 -0.19732 159 4XZ -0.00004 -0.00001 -0.01499 -0.00002 0.00002 160 4YZ -0.00002 0.00000 0.00246 -0.00001 0.00001 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05267 2 2S -0.05908 0.31529 3 2PX 0.00175 -0.00185 0.44342 4 2PY 0.01119 -0.01891 -0.00134 0.39250 5 2PZ 0.01487 -0.02467 -0.00481 -0.06772 0.34224 6 3S -0.17873 0.28910 -0.01436 -0.05180 -0.06681 7 3PX 0.00122 -0.00208 0.20967 -0.00135 -0.00488 8 3PY 0.00118 -0.00475 0.00187 0.16448 -0.05697 9 3PZ 0.00144 -0.00601 -0.00474 -0.05575 0.11869 10 4XX -0.01418 -0.00749 -0.00509 -0.01867 0.00122 11 4YY -0.01402 -0.00793 0.00380 0.00405 -0.00086 12 4ZZ -0.01386 -0.00844 0.00202 0.01791 0.00399 13 4XY 0.00002 -0.00014 -0.01946 0.00450 -0.00074 14 4XZ 0.00003 -0.00009 0.00408 -0.00073 0.00241 15 4YZ 0.00013 -0.00057 -0.00071 0.00178 0.02263 16 2 H 1S -0.05907 0.11462 -0.24061 -0.12880 0.01107 17 2S -0.00989 0.02844 -0.16014 -0.08599 0.00973 18 3PX -0.00511 0.00943 -0.00409 -0.00644 0.00013 19 3PY -0.00259 0.00489 -0.00730 0.00242 -0.00120 20 3PZ 0.00039 -0.00053 -0.00134 -0.00210 0.00547 21 3 H 1S -0.05840 0.11388 0.01947 0.16892 -0.21290 22 2S -0.01063 0.03017 0.01354 0.12479 -0.15405 23 3PX 0.00042 -0.00074 0.00749 -0.00061 0.00061 24 3PY 0.00366 -0.00655 -0.00057 0.00215 0.00437 25 3PZ -0.00439 0.00822 0.00077 0.00677 -0.00532 26 4 H 1S -0.05865 0.11507 0.21132 -0.17112 0.01657 27 2S -0.01117 0.03176 0.15232 -0.12148 0.01401 28 3PX 0.00449 -0.00821 -0.00097 0.00702 -0.00057 29 3PY -0.00353 0.00661 0.00818 -0.00033 -0.00098 30 3PZ 0.00049 -0.00071 0.00090 -0.00231 0.00556 31 5 C 1S -0.00335 0.00536 -0.00014 -0.00341 0.01158 32 2S 0.00536 -0.01252 0.00052 0.00811 -0.02661 33 2PX -0.00014 0.00051 -0.02261 0.00248 -0.00043 34 2PY -0.00342 0.00812 0.00249 -0.00716 -0.00492 35 2PZ -0.01158 0.02661 0.00041 0.00494 0.05555 36 3S 0.01115 -0.01548 -0.00123 0.03517 -0.05575 37 3PX -0.00069 0.00120 -0.02356 0.00445 0.00050 38 3PY -0.00610 0.01000 0.00471 0.00747 -0.00374 39 3PZ -0.00871 0.01323 0.00012 0.00388 0.03202 40 4XX -0.00006 -0.00047 -0.00023 0.00046 -0.00143 41 4YY -0.00008 -0.00050 -0.00024 -0.00281 -0.00432 42 4ZZ -0.00121 0.00250 0.00016 0.00246 0.00875 43 4XY -0.00004 0.00003 -0.00070 -0.00031 -0.00029 44 4XZ -0.00014 0.00033 -0.00044 0.00011 0.00065 45 4YZ -0.00124 0.00285 0.00017 0.00027 0.00599 46 6 H 1S 0.00381 -0.00861 -0.00790 0.00303 -0.01463 47 2S 0.00101 -0.00423 0.00576 -0.00672 -0.00816 48 3PX -0.00014 0.00040 0.00021 -0.00021 0.00054 49 3PY 0.00027 -0.00038 -0.00039 0.00030 -0.00042 50 3PZ 0.00007 0.00021 -0.00079 0.00089 0.00083 51 7 H 1S -0.00743 0.01708 0.00095 0.00662 0.03531 52 2S -0.00685 0.01771 0.00064 0.00015 0.05336 53 3PX -0.00001 0.00001 -0.00030 0.00004 -0.00006 54 3PY -0.00015 0.00021 0.00004 -0.00005 -0.00036 55 3PZ 0.00011 -0.00031 -0.00004 -0.00036 0.00006 56 8 H 1S 0.00357 -0.00821 0.00757 0.00112 -0.01384 57 2S 0.00041 -0.00323 -0.00318 -0.00405 -0.00734 58 3PX 0.00017 -0.00043 0.00039 0.00018 -0.00059 59 3PY 0.00021 -0.00025 0.00046 0.00020 -0.00026 60 3PZ 0.00007 0.00024 0.00083 0.00062 0.00086 61 9 C 1S -0.00328 0.00534 0.00936 0.00740 0.00326 62 2S 0.00534 -0.01290 -0.02164 -0.01769 -0.00734 63 2PX -0.00382 0.00905 0.00932 0.03135 0.01783 64 2PY -0.00771 0.01797 0.02597 0.01002 0.02882 65 2PZ -0.00823 0.01886 0.01029 0.02448 0.00333 66 3S 0.01101 -0.01532 -0.05718 -0.03367 -0.00311 67 3PX -0.00040 -0.00015 0.00818 0.01939 0.00366 68 3PY -0.00608 0.00941 0.01735 0.00070 0.02134 69 3PZ -0.00889 0.01399 -0.00402 0.01834 0.00575 70 4XX 0.00045 -0.00159 -0.00139 -0.00276 -0.00242 71 4YY -0.00062 0.00095 0.00131 0.00196 0.00290 72 4ZZ -0.00109 0.00196 0.00210 0.00263 0.00097 73 4XY 0.00003 0.00007 0.00040 0.00175 0.00152 74 4XZ -0.00043 0.00116 0.00115 0.00386 0.00443 75 4YZ -0.00106 0.00256 0.00356 0.00429 0.00411 76 10 H 1S 0.00375 -0.00849 -0.00629 -0.01569 -0.00140 77 2S 0.00079 -0.00368 -0.00337 -0.00121 -0.01062 78 3PX -0.00006 0.00017 0.00015 0.00015 0.00065 79 3PY -0.00005 0.00042 0.00047 0.00032 0.00089 80 3PZ 0.00028 -0.00032 -0.00019 -0.00070 0.00092 81 11 H 1S -0.00742 0.01688 0.01543 0.02364 0.02204 82 2S -0.00682 0.01755 0.03144 0.03539 0.02678 83 3PX 0.00017 -0.00031 0.00018 0.00032 -0.00006 84 3PY 0.00007 -0.00019 0.00033 -0.00017 0.00001 85 3PZ -0.00004 -0.00001 0.00000 -0.00001 -0.00035 86 12 H 1S 0.00373 -0.00854 -0.01340 -0.00329 -0.00982 87 2S 0.00089 -0.00383 0.00197 -0.00914 -0.00556 88 3PX -0.00020 0.00053 0.00044 0.00066 0.00054 89 3PY 0.00018 -0.00019 -0.00083 0.00078 0.00015 90 3PZ 0.00013 0.00009 -0.00031 0.00077 0.00023 91 13 C 1S -0.00318 0.00456 -0.00733 0.00846 0.00325 92 2S 0.00556 -0.01257 0.01646 -0.02323 -0.00682 93 2PX 0.00408 -0.00864 0.00407 -0.03011 -0.01487 94 2PY -0.00807 0.01905 -0.02440 0.02399 0.03175 95 2PZ -0.00754 0.01730 -0.00492 0.02561 0.00336 96 3S 0.00826 -0.00776 0.05420 -0.02418 -0.00923 97 3PX 0.00158 -0.00362 0.01162 -0.03179 -0.00017 98 3PY -0.00421 0.00527 -0.02424 0.00149 0.02546 99 3PZ -0.01003 0.01511 0.00365 0.01421 0.00610 100 4XX 0.00026 -0.00119 0.00029 -0.00330 -0.00253 101 4YY -0.00045 0.00052 -0.00003 0.00239 0.00306 102 4ZZ -0.00100 0.00166 -0.00131 0.00258 0.00094 103 4XY -0.00020 0.00036 0.00038 -0.00003 -0.00015 104 4XZ 0.00039 -0.00106 0.00047 -0.00310 -0.00357 105 4YZ -0.00114 0.00257 -0.00237 0.00564 0.00503 106 14 H 1S -0.00625 0.01466 -0.00768 0.02607 0.02143 107 2S -0.00542 0.01463 -0.01642 0.04165 0.02510 108 3PX -0.00008 0.00013 0.00034 -0.00037 -0.00011 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 0.00340 -0.00728 0.00274 -0.01559 -0.00176 112 2S -0.00017 -0.00177 0.00212 -0.00051 -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 -0.00157 -0.02981 -0.04270 117 2S -0.00960 0.01523 0.00434 0.06628 0.09344 118 2PX 0.00349 -0.00750 0.00352 -0.01151 -0.01635 119 2PY 0.03152 -0.06405 -0.01269 -0.11107 -0.15909 120 2PZ 0.04577 -0.09280 -0.01446 -0.16061 -0.22703 121 3S 0.00583 -0.01503 -0.00496 0.08559 0.13307 122 3PX 0.00128 -0.00283 0.01869 -0.00669 -0.01181 123 3PY 0.01190 -0.02587 -0.01402 -0.05715 -0.10150 124 3PZ 0.01856 -0.03948 -0.00624 -0.10355 -0.13299 125 4XX 0.00264 -0.00515 -0.00209 -0.00506 -0.00401 126 4YY -0.00045 0.00048 0.00099 -0.00993 0.00340 127 4ZZ -0.00389 0.00674 0.00136 0.01127 -0.00514 128 4XY -0.00040 0.00070 -0.00973 0.00055 0.00090 129 4XZ -0.00061 0.00110 -0.01032 0.00110 0.00109 130 4YZ -0.00529 0.00957 0.00098 -0.00087 0.00889 131 17 C 1S -0.00142 0.00267 -0.00313 0.00147 0.00226 132 2S 0.00260 -0.00565 0.01240 -0.00118 -0.00608 133 2PX 0.00398 -0.00928 0.01447 -0.00387 -0.00857 134 2PY -0.00288 0.00596 -0.01458 -0.00603 -0.00230 135 2PZ -0.00270 0.00776 -0.01144 0.00018 -0.00001 136 3S 0.00113 -0.00461 -0.01689 -0.01411 0.00015 137 3PX 0.00421 -0.00998 0.00287 -0.02058 0.00558 138 3PY -0.00148 0.00197 -0.00310 -0.01318 -0.00102 139 3PZ 0.00051 0.00089 -0.00458 -0.00055 -0.00148 140 4XX 0.00003 -0.00032 0.00071 -0.00136 -0.00094 141 4YY -0.00019 0.00036 0.00012 0.00126 0.00091 142 4ZZ -0.00047 0.00064 -0.00017 0.00073 -0.00033 143 4XY 0.00032 -0.00047 0.00180 0.00099 0.00032 144 4XZ 0.00012 -0.00012 0.00170 0.00116 0.00029 145 4YZ -0.00017 0.00053 -0.00093 0.00093 0.00063 146 18 N 1S -0.00028 -0.00038 -0.00163 -0.00043 -0.00019 147 2S 0.00057 0.00106 0.00359 0.00258 0.00030 148 2PX 0.00213 -0.00489 0.01339 0.00865 0.00459 149 2PY -0.00398 0.00762 -0.01846 -0.00991 -0.00139 150 2PZ -0.00173 0.00546 -0.01854 -0.00856 -0.00347 151 3S 0.00249 -0.00398 0.01079 -0.01557 0.00247 152 3PX 0.00116 -0.00333 0.01149 0.00164 0.00262 153 3PY -0.00119 0.00243 -0.00986 -0.00907 -0.00034 154 3PZ -0.00115 0.00336 -0.01099 -0.00654 -0.00168 155 4XX 0.00025 -0.00052 0.00146 0.00092 0.00007 156 4YY -0.00014 0.00050 -0.00162 -0.00026 0.00003 157 4ZZ 0.00009 -0.00001 -0.00019 0.00022 -0.00018 158 4XY -0.00015 0.00036 -0.00063 -0.00012 0.00012 159 4XZ -0.00014 0.00049 -0.00092 -0.00027 -0.00010 160 4YZ -0.00015 0.00035 -0.00093 -0.00022 0.00001 6 7 8 9 10 6 3S 0.30468 7 3PX -0.00782 0.10069 8 3PY -0.01072 0.00120 0.07571 9 3PZ -0.01177 -0.00291 -0.03132 0.04635 10 4XX -0.00347 -0.00232 -0.00748 0.00218 0.00136 11 4YY -0.00680 0.00179 0.00129 -0.00059 0.00012 12 4ZZ -0.01023 0.00092 0.00686 -0.00074 -0.00071 13 4XY -0.00008 -0.00941 0.00180 -0.00048 0.00005 14 4XZ -0.00063 0.00160 -0.00046 0.00081 0.00000 15 4YZ -0.00486 -0.00058 -0.00166 0.00702 -0.00025 16 2 H 1S 0.12461 -0.11422 -0.05331 0.01687 0.00654 17 2S 0.03430 -0.07509 -0.03357 0.01216 0.00578 18 3PX 0.00949 -0.00199 -0.00271 0.00060 0.00013 19 3PY 0.00453 -0.00345 0.00118 -0.00052 -0.00014 20 3PZ -0.00112 -0.00063 -0.00126 0.00202 0.00010 21 3 H 1S 0.11610 0.01006 0.08738 -0.08496 -0.00997 22 2S 0.03207 0.00738 0.06318 -0.06264 -0.00629 23 3PX -0.00093 0.00356 -0.00027 0.00020 -0.00005 24 3PY -0.00692 -0.00028 0.00043 0.00128 0.00002 25 3PZ 0.00748 0.00035 0.00319 -0.00235 -0.00051 26 4 H 1S 0.11589 0.10015 -0.06965 0.01875 0.00307 27 2S 0.03323 0.07235 -0.04968 0.01340 0.00337 28 3PX -0.00820 -0.00044 0.00288 -0.00079 -0.00013 29 3PY 0.00595 0.00385 0.00001 -0.00037 -0.00024 30 3PZ -0.00132 0.00036 -0.00140 0.00203 0.00008 31 5 C 1S 0.01115 -0.00069 -0.00610 0.00871 -0.00006 32 2S -0.01548 0.00121 0.01000 -0.01324 -0.00047 33 2PX -0.00124 -0.02355 0.00471 -0.00013 -0.00023 34 2PY 0.03518 0.00445 0.00747 -0.00387 0.00046 35 2PZ 0.05574 -0.00052 0.00374 0.03202 0.00143 36 3S -0.01038 0.00026 0.02147 -0.02063 -0.00109 37 3PX 0.00025 -0.01650 0.00388 0.00036 -0.00016 38 3PY 0.02148 0.00388 0.00835 -0.00141 -0.00018 39 3PZ 0.02063 -0.00037 0.00141 0.01325 0.00015 40 4XX -0.00109 -0.00016 -0.00018 -0.00015 0.00006 41 4YY 0.00086 -0.00014 -0.00095 -0.00122 0.00021 42 4ZZ 0.00089 0.00006 0.00045 0.00219 -0.00032 43 4XY 0.00056 -0.00012 -0.00009 -0.00007 0.00007 44 4XZ 0.00062 0.00022 -0.00004 0.00032 -0.00002 45 4YZ 0.00473 -0.00002 0.00024 0.00335 0.00007 46 6 H 1S -0.02066 -0.01009 0.00132 -0.00540 -0.00025 47 2S -0.01281 -0.00133 -0.00397 -0.00240 0.00018 48 3PX 0.00095 0.00016 -0.00005 0.00025 0.00002 49 3PY -0.00051 -0.00040 0.00033 -0.00025 -0.00001 50 3PZ 0.00073 -0.00035 0.00041 0.00042 -0.00001 51 7 H 1S 0.03814 0.00098 0.00884 0.01650 0.00028 52 2S 0.03204 0.00036 0.00212 0.02288 0.00014 53 3PX -0.00005 -0.00038 0.00005 -0.00003 -0.00001 54 3PY 0.00028 0.00005 -0.00003 -0.00017 -0.00002 55 3PZ -0.00099 -0.00006 -0.00054 0.00004 0.00001 56 8 H 1S -0.01567 0.00930 -0.00164 -0.00507 0.00023 57 2S -0.00946 0.00214 -0.00327 -0.00164 0.00068 58 3PX -0.00086 0.00025 0.00004 -0.00029 -0.00002 59 3PY -0.00019 0.00049 0.00021 -0.00016 0.00000 60 3PZ 0.00076 0.00033 0.00026 0.00041 -0.00002 61 9 C 1S 0.01038 0.00974 0.00615 -0.00002 -0.00132 62 2S -0.01429 -0.01540 -0.00925 0.00080 0.00244 63 2PX 0.00476 0.00977 0.02094 0.00202 -0.00194 64 2PY 0.03663 0.01801 0.00073 0.02066 -0.00338 65 2PZ 0.05291 -0.00221 0.01785 0.00520 -0.00226 66 3S -0.00895 -0.02898 -0.01282 0.00616 0.00374 67 3PX -0.00538 0.00494 0.00930 -0.00292 -0.00104 68 3PY 0.01392 0.00941 -0.00318 0.01117 -0.00159 69 3PZ 0.02698 -0.00569 0.00987 0.00334 -0.00142 70 4XX -0.00273 -0.00086 -0.00177 -0.00138 0.00025 71 4YY -0.00011 0.00060 0.00096 0.00055 -0.00017 72 4ZZ 0.00310 0.00145 0.00135 0.00074 -0.00031 73 4XY -0.00121 -0.00036 -0.00002 0.00000 -0.00013 74 4XZ -0.00023 0.00050 0.00100 0.00130 -0.00024 75 4YZ 0.00324 0.00137 0.00174 0.00149 -0.00034 76 10 H 1S -0.01877 0.00098 -0.01074 0.00210 0.00085 77 2S -0.01097 0.00177 -0.00230 -0.00346 -0.00014 78 3PX 0.00022 0.00010 0.00022 0.00015 -0.00001 79 3PY 0.00112 0.00021 0.00023 0.00042 -0.00007 80 3PZ -0.00034 -0.00010 -0.00049 0.00055 0.00003 81 11 H 1S 0.03764 0.00397 0.01154 0.01385 -0.00245 82 2S 0.03078 0.01339 0.01642 0.01221 -0.00321 83 3PX -0.00075 0.00017 0.00017 -0.00021 -0.00001 84 3PY -0.00067 0.00040 -0.00019 -0.00007 -0.00001 85 3PZ -0.00032 0.00009 0.00009 -0.00035 0.00002 86 12 H 1S -0.01745 -0.00757 0.00280 -0.00767 0.00174 87 2S -0.01003 0.00088 -0.00132 -0.00483 0.00114 88 3PX 0.00098 0.00041 0.00022 0.00032 -0.00011 89 3PY -0.00023 -0.00040 0.00036 0.00003 -0.00001 90 3PZ 0.00062 -0.00029 0.00042 0.00013 -0.00005 91 13 C 1S 0.01167 -0.00811 0.00771 0.00018 -0.00092 92 2S -0.01718 0.01318 -0.01294 0.00095 0.00161 93 2PX -0.00995 0.00662 -0.01765 -0.00096 0.00067 94 2PY 0.03115 -0.01676 0.01384 0.02022 -0.00178 95 2PZ 0.04356 0.00349 0.02115 0.00497 -0.00123 96 3S -0.01025 0.02886 -0.00597 0.00084 0.00133 97 3PX -0.00132 0.00736 -0.01334 0.00607 0.00133 98 3PY 0.00614 -0.01274 -0.00104 0.01214 -0.00036 99 3PZ 0.02531 0.00475 0.01065 0.00386 -0.00086 100 4XX -0.00068 -0.00036 -0.00239 -0.00126 0.00022 101 4YY -0.00135 0.00041 0.00101 0.00045 -0.00020 102 4ZZ 0.00238 -0.00086 0.00172 0.00077 -0.00015 103 4XY 0.00124 0.00000 0.00135 0.00066 0.00014 104 4XZ 0.00027 0.00032 -0.00009 -0.00091 0.00020 105 4YZ 0.00269 -0.00109 0.00277 0.00183 -0.00029 106 14 H 1S 0.02722 -0.00026 0.01751 0.01363 -0.00141 107 2S 0.02244 -0.00648 0.02368 0.01156 -0.00217 108 3PX 0.00023 0.00022 -0.00005 0.00008 0.00000 109 3PY -0.00060 -0.00033 -0.00004 -0.00013 -0.00001 110 3PZ -0.00017 -0.00012 -0.00005 -0.00033 0.00002 111 15 H 1S -0.01781 -0.00032 -0.01115 0.00182 0.00062 112 2S -0.00838 0.00014 -0.00257 -0.00429 -0.00019 113 3PX -0.00017 0.00011 -0.00005 -0.00015 -0.00002 114 3PY 0.00094 -0.00011 0.00044 0.00039 -0.00004 115 3PZ -0.00038 0.00006 -0.00038 0.00052 0.00002 116 16 N 1S 0.02197 0.00052 -0.00017 -0.00141 0.00303 117 2S -0.05449 -0.00081 0.00093 0.00306 -0.00637 118 2PX -0.00475 -0.01442 -0.00002 -0.00220 0.00276 119 2PY -0.02345 -0.00514 -0.04671 -0.03909 0.01004 120 2PZ -0.03912 -0.00255 -0.04026 -0.07204 0.01057 121 3S -0.09904 -0.00683 -0.00235 0.00723 -0.00757 122 3PX -0.00128 -0.00076 0.00055 -0.00191 0.00139 123 3PY 0.00100 -0.00658 -0.02454 -0.02633 0.00523 124 3PZ -0.00517 -0.00050 -0.02557 -0.04077 0.00632 125 4XX -0.00409 -0.00096 -0.00160 -0.00085 0.00060 126 4YY 0.00147 0.00051 -0.00448 0.00265 0.00038 127 4ZZ 0.00811 0.00072 0.00602 -0.00218 -0.00069 128 4XY 0.00122 -0.00488 0.00012 0.00050 0.00009 129 4XZ 0.00143 -0.00548 0.00037 0.00045 0.00001 130 4YZ 0.00999 0.00035 -0.00065 0.00369 -0.00020 131 17 C 1S 0.00292 -0.00303 0.00160 0.00097 -0.00072 132 2S -0.00496 0.00634 -0.00119 -0.00322 0.00111 133 2PX -0.02428 0.00997 0.00806 -0.00533 0.00170 134 2PY 0.02631 -0.01514 -0.01824 -0.00607 -0.00062 135 2PZ 0.00624 -0.00455 -0.01956 -0.00334 -0.00056 136 3S -0.00167 -0.00946 -0.00709 0.00039 0.00193 137 3PX -0.01511 0.00387 -0.00552 0.00613 0.00180 138 3PY 0.01495 -0.00529 -0.01513 -0.00071 0.00000 139 3PZ -0.00209 -0.00204 -0.01217 -0.00288 -0.00026 140 4XX -0.00045 0.00052 -0.00125 -0.00068 0.00002 141 4YY -0.00047 0.00020 0.00129 0.00052 -0.00005 142 4ZZ 0.00090 -0.00026 0.00034 -0.00015 -0.00008 143 4XY -0.00140 0.00117 0.00099 0.00027 0.00000 144 4XZ 0.00072 0.00100 0.00166 0.00034 -0.00004 145 4YZ 0.00099 -0.00039 0.00109 0.00039 -0.00003 146 18 N 1S 0.00518 -0.00354 -0.00137 -0.00008 0.00016 147 2S -0.01009 0.00716 0.00371 -0.00016 -0.00049 148 2PX -0.00673 0.00831 0.00979 0.00685 0.00049 149 2PY 0.03478 -0.01649 -0.02345 -0.00276 -0.00075 150 2PZ -0.00025 -0.00917 -0.02666 -0.00531 -0.00012 151 3S -0.01981 0.01289 -0.00327 0.00260 0.00029 152 3PX -0.00424 0.00647 0.00400 0.00420 0.00035 153 3PY 0.01676 -0.00864 -0.01436 -0.00113 -0.00017 154 3PZ 0.00021 -0.00555 -0.01513 -0.00269 0.00003 155 4XX -0.00098 0.00088 0.00125 0.00040 0.00007 156 4YY 0.00214 -0.00139 -0.00126 -0.00030 -0.00006 157 4ZZ 0.00012 -0.00026 0.00007 -0.00023 -0.00001 158 4XY 0.00202 -0.00075 -0.00110 0.00000 -0.00005 159 4XZ 0.00023 -0.00042 -0.00165 -0.00030 -0.00003 160 4YZ 0.00024 -0.00044 -0.00084 -0.00012 -0.00001 11 12 13 14 15 11 4YY 0.00059 12 4ZZ 0.00028 0.00165 13 4XY -0.00014 0.00010 0.00114 14 4XZ 0.00001 0.00002 0.00000 0.00024 15 4YZ 0.00011 0.00047 0.00004 0.00016 0.00178 16 2 H 1S -0.00564 -0.00973 0.00961 -0.00161 -0.00053 17 2S -0.00273 -0.00576 0.00699 -0.00062 -0.00033 18 3PX -0.00029 -0.00051 0.00011 -0.00003 -0.00004 19 3PY -0.00016 -0.00004 0.00035 -0.00007 -0.00002 20 3PZ -0.00003 0.00000 0.00004 0.00003 0.00034 21 3 H 1S -0.00087 0.00241 0.00110 -0.00144 -0.01181 22 2S 0.00016 0.00358 0.00085 -0.00109 -0.00897 23 3PX 0.00007 0.00003 -0.00034 0.00007 0.00002 24 3PY 0.00015 0.00031 0.00005 0.00002 0.00030 25 3PZ -0.00011 0.00007 0.00004 -0.00003 -0.00022 26 4 H 1S -0.00203 -0.00948 -0.01166 0.00184 -0.00114 27 2S -0.00009 -0.00595 -0.00879 0.00105 -0.00065 28 3PX 0.00023 0.00048 0.00012 -0.00002 0.00003 29 3PY -0.00008 -0.00012 -0.00037 0.00007 -0.00004 30 3PZ -0.00001 0.00001 -0.00008 0.00005 0.00034 31 5 C 1S -0.00008 -0.00121 -0.00004 0.00014 0.00124 32 2S -0.00050 0.00250 0.00003 -0.00033 -0.00285 33 2PX -0.00024 0.00016 -0.00070 0.00044 -0.00017 34 2PY -0.00281 0.00246 -0.00031 -0.00012 -0.00026 35 2PZ 0.00432 -0.00875 0.00028 0.00065 0.00599 36 3S 0.00086 0.00089 0.00056 -0.00062 -0.00473 37 3PX -0.00014 0.00006 -0.00012 -0.00022 0.00002 38 3PY -0.00095 0.00045 -0.00009 0.00004 -0.00024 39 3PZ 0.00122 -0.00219 0.00007 0.00033 0.00335 40 4XX 0.00021 -0.00032 0.00007 0.00002 -0.00007 41 4YY 0.00010 -0.00029 -0.00005 -0.00004 -0.00022 42 4ZZ -0.00029 0.00062 0.00000 0.00006 0.00064 43 4XY -0.00005 0.00000 0.00027 0.00014 -0.00001 44 4XZ 0.00004 -0.00006 -0.00014 -0.00019 0.00006 45 4YZ 0.00022 -0.00064 0.00001 0.00006 0.00042 46 6 H 1S 0.00108 -0.00047 -0.00075 -0.00024 -0.00140 47 2S 0.00107 -0.00121 -0.00138 -0.00029 -0.00060 48 3PX -0.00003 -0.00002 -0.00001 0.00000 0.00006 49 3PY -0.00001 0.00006 -0.00002 0.00000 -0.00005 50 3PZ 0.00006 -0.00008 0.00006 0.00000 0.00010 51 7 H 1S 0.00080 -0.00228 0.00000 0.00029 0.00312 52 2S 0.00042 -0.00178 -0.00008 0.00041 0.00420 53 3PX 0.00000 0.00001 -0.00003 0.00000 -0.00001 54 3PY -0.00008 0.00008 -0.00001 -0.00001 -0.00004 55 3PZ 0.00002 -0.00003 0.00000 0.00000 0.00001 56 8 H 1S 0.00090 -0.00044 0.00104 0.00002 -0.00122 57 2S 0.00061 -0.00107 0.00137 0.00041 -0.00054 58 3PX 0.00004 0.00003 0.00000 -0.00001 -0.00006 59 3PY -0.00002 0.00005 0.00002 0.00000 -0.00003 60 3PZ 0.00008 -0.00009 -0.00004 0.00001 0.00010 61 9 C 1S -0.00043 0.00046 -0.00106 -0.00035 0.00018 62 2S 0.00055 -0.00161 0.00255 0.00094 -0.00029 63 2PX -0.00238 0.00278 -0.00498 -0.00436 -0.00061 64 2PY -0.00128 0.00274 -0.00430 -0.00314 -0.00075 65 2PZ -0.00051 0.00122 -0.00293 -0.00048 0.00005 66 3S -0.00066 -0.00272 0.00292 -0.00054 -0.00153 67 3PX -0.00023 0.00143 -0.00166 -0.00122 0.00046 68 3PY -0.00054 0.00157 -0.00164 -0.00068 0.00046 69 3PZ -0.00016 0.00060 -0.00095 -0.00026 0.00054 70 4XX 0.00031 -0.00031 0.00019 0.00015 0.00017 71 4YY -0.00016 0.00030 -0.00003 0.00006 0.00014 72 4ZZ -0.00014 0.00024 -0.00031 -0.00022 -0.00012 73 4XY 0.00007 0.00022 0.00040 0.00039 0.00030 74 4XZ 0.00012 0.00007 0.00001 0.00005 0.00041 75 4YZ 0.00007 0.00011 -0.00021 0.00003 0.00036 76 10 H 1S -0.00051 0.00022 0.00079 -0.00075 -0.00124 77 2S -0.00070 0.00105 0.00027 -0.00075 -0.00159 78 3PX -0.00003 0.00002 -0.00008 -0.00006 0.00003 79 3PY -0.00002 0.00005 -0.00010 -0.00002 0.00004 80 3PZ -0.00001 0.00001 0.00000 -0.00003 0.00002 81 11 H 1S -0.00058 0.00174 -0.00247 -0.00099 0.00059 82 2S -0.00034 0.00233 -0.00268 -0.00061 0.00138 83 3PX -0.00001 0.00003 -0.00006 -0.00006 -0.00001 84 3PY -0.00001 0.00002 0.00000 -0.00001 -0.00002 85 3PZ 0.00001 -0.00004 0.00003 0.00003 0.00002 86 12 H 1S -0.00011 -0.00109 -0.00013 -0.00077 -0.00031 87 2S 0.00009 -0.00105 -0.00127 -0.00086 -0.00014 88 3PX -0.00003 0.00008 -0.00007 -0.00005 0.00000 89 3PY -0.00003 0.00005 0.00000 -0.00006 0.00000 90 3PZ 0.00000 0.00004 -0.00003 -0.00001 0.00002 91 13 C 1S -0.00090 0.00042 0.00110 0.00042 0.00017 92 2S 0.00157 -0.00167 -0.00273 -0.00101 -0.00021 93 2PX 0.00325 -0.00250 -0.00394 -0.00333 0.00079 94 2PY -0.00351 0.00358 0.00515 0.00354 -0.00126 95 2PZ -0.00150 0.00109 0.00283 0.00035 -0.00001 96 3S 0.00037 -0.00185 -0.00399 -0.00007 -0.00193 97 3PX 0.00080 -0.00189 -0.00194 -0.00086 -0.00041 98 3PY -0.00130 0.00164 0.00243 0.00113 0.00066 99 3PZ -0.00067 0.00038 0.00122 0.00027 0.00045 100 4XX 0.00026 -0.00034 0.00005 0.00008 0.00006 101 4YY -0.00006 0.00031 -0.00018 -0.00019 0.00027 102 4ZZ -0.00023 0.00022 0.00028 0.00016 -0.00013 103 4XY -0.00029 -0.00005 0.00029 0.00029 -0.00034 104 4XZ -0.00011 -0.00006 -0.00006 -0.00003 -0.00033 105 4YZ 0.00001 0.00011 0.00024 0.00003 0.00046 106 14 H 1S -0.00133 0.00171 0.00217 0.00082 0.00048 107 2S -0.00114 0.00228 0.00233 0.00061 0.00135 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 -0.00014 0.00035 -0.00096 0.00040 -0.00133 112 2S -0.00060 0.00109 -0.00019 0.00030 -0.00174 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 -0.00046 -0.00422 -0.00045 -0.00061 -0.00586 117 2S 0.00158 0.01006 0.00102 0.00141 0.01319 118 2PX -0.00062 -0.00162 0.00982 0.00954 -0.00146 119 2PY 0.00910 -0.01624 -0.00067 -0.00125 -0.00716 120 2PZ -0.00417 -0.00167 -0.00145 -0.00194 -0.02066 121 3S 0.00264 0.01387 0.00180 0.00177 0.01781 122 3PX -0.00021 -0.00098 0.00492 0.00578 -0.00105 123 3PY 0.00523 -0.00952 0.00008 -0.00082 -0.00450 124 3PZ -0.00296 -0.00169 -0.00111 -0.00113 -0.01218 125 4XX 0.00020 -0.00058 0.00009 0.00000 -0.00028 126 4YY -0.00010 -0.00041 -0.00021 -0.00002 -0.00009 127 4ZZ -0.00023 0.00039 0.00004 -0.00006 -0.00037 128 4XY -0.00018 0.00004 0.00078 0.00017 0.00002 129 4XZ -0.00007 -0.00003 0.00032 -0.00009 0.00011 130 4YZ -0.00013 -0.00032 -0.00005 0.00008 0.00069 131 17 C 1S -0.00012 0.00012 0.00015 -0.00023 0.00023 132 2S 0.00006 -0.00043 -0.00030 0.00056 -0.00039 133 2PX -0.00049 -0.00132 0.00025 0.00107 -0.00075 134 2PY 0.00016 -0.00011 0.00112 0.00045 0.00033 135 2PZ 0.00014 0.00002 0.00104 0.00013 -0.00017 136 3S -0.00044 -0.00121 0.00185 0.00096 -0.00012 137 3PX 0.00013 -0.00104 0.00005 0.00046 -0.00010 138 3PY 0.00057 -0.00051 -0.00012 -0.00008 0.00018 139 3PZ 0.00026 0.00005 0.00034 0.00005 -0.00018 140 4XX 0.00015 -0.00011 -0.00020 -0.00012 0.00005 141 4YY -0.00011 0.00011 0.00012 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 -0.00005 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 0.00022 0.00003 -0.00003 147 2S 0.00041 0.00067 -0.00045 -0.00008 0.00008 148 2PX -0.00028 0.00056 -0.00069 -0.00005 -0.00026 149 2PY 0.00088 -0.00019 -0.00036 -0.00119 0.00074 150 2PZ 0.00028 -0.00035 0.00079 -0.00001 -0.00046 151 3S 0.00088 -0.00009 -0.00095 0.00012 0.00000 152 3PX -0.00008 0.00016 -0.00059 0.00005 -0.00021 153 3PY 0.00056 -0.00032 -0.00033 -0.00073 0.00043 154 3PZ 0.00012 -0.00028 0.00039 -0.00002 -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 -0.00001 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 16 17 18 19 20 16 2 H 1S 0.21227 17 2S 0.12710 0.08875 18 3PX 0.00748 0.00347 0.00042 19 3PY 0.00496 0.00270 0.00017 0.00022 20 3PZ 0.00119 0.00101 0.00002 0.00000 0.00010 21 3 H 1S -0.02241 -0.03338 0.00074 0.00290 -0.00387 22 2S -0.03545 -0.02917 -0.00103 0.00129 -0.00278 23 3PX -0.00414 -0.00265 -0.00008 -0.00014 -0.00001 24 3PY -0.00271 -0.00086 -0.00022 -0.00009 0.00007 25 3PZ 0.00035 -0.00110 0.00014 0.00017 -0.00011 26 4 H 1S -0.02167 -0.03183 0.00403 -0.00280 0.00003 27 2S -0.03440 -0.02732 0.00136 -0.00281 0.00008 28 3PX -0.00454 -0.00183 -0.00034 -0.00007 -0.00002 29 3PY -0.00204 -0.00238 0.00013 -0.00003 -0.00004 30 3PZ -0.00008 0.00004 0.00000 -0.00005 0.00009 31 5 C 1S 0.00357 0.00041 0.00017 0.00021 -0.00007 32 2S -0.00822 -0.00323 -0.00043 -0.00025 -0.00024 33 2PX 0.00757 -0.00319 0.00039 0.00046 -0.00083 34 2PY 0.00112 -0.00405 0.00018 0.00020 -0.00062 35 2PZ 0.01384 0.00734 0.00059 0.00026 0.00086 36 3S -0.01567 -0.00946 -0.00086 -0.00019 -0.00076 37 3PX 0.00929 0.00214 0.00025 0.00049 -0.00033 38 3PY -0.00164 -0.00327 0.00004 0.00021 -0.00026 39 3PZ 0.00507 0.00164 0.00029 0.00016 0.00041 40 4XX 0.00023 0.00068 -0.00002 0.00000 0.00002 41 4YY 0.00090 0.00061 0.00004 -0.00002 -0.00008 42 4ZZ -0.00044 -0.00107 0.00003 0.00005 0.00009 43 4XY 0.00104 0.00137 0.00000 0.00002 0.00004 44 4XZ -0.00002 -0.00041 0.00001 0.00000 0.00001 45 4YZ 0.00122 0.00054 0.00006 0.00003 0.00010 46 6 H 1S -0.00147 -0.00253 -0.00004 -0.00007 -0.00034 47 2S -0.00392 -0.00428 0.00006 -0.00027 -0.00024 48 3PX 0.00008 -0.00006 0.00001 0.00001 0.00000 49 3PY -0.00012 -0.00018 -0.00001 0.00000 -0.00002 50 3PZ 0.00032 0.00021 0.00000 0.00002 0.00001 51 7 H 1S 0.00478 -0.00002 0.00029 0.00021 0.00037 52 2S 0.00657 0.00102 0.00040 0.00021 0.00068 53 3PX 0.00005 -0.00017 0.00001 0.00001 -0.00001 54 3PY -0.00002 -0.00012 0.00000 0.00001 -0.00001 55 3PZ 0.00005 0.00014 0.00000 -0.00001 0.00001 56 8 H 1S -0.00331 0.00620 -0.00039 -0.00032 0.00053 57 2S 0.00620 0.01240 -0.00010 0.00003 0.00051 58 3PX -0.00039 -0.00010 -0.00001 -0.00002 0.00001 59 3PY -0.00032 0.00003 -0.00002 -0.00001 0.00001 60 3PZ -0.00053 -0.00051 -0.00001 -0.00001 0.00000 61 9 C 1S -0.00770 -0.00580 0.00006 -0.00007 -0.00015 62 2S 0.01765 0.01647 0.00005 0.00019 0.00029 63 2PX -0.02427 -0.02975 -0.00040 -0.00002 -0.00002 64 2PY -0.02258 -0.03309 0.00002 -0.00015 0.00030 65 2PZ -0.01283 -0.02592 0.00001 0.00030 0.00014 66 3S 0.03863 0.02959 0.00040 0.00062 0.00065 67 3PX -0.01425 -0.01354 -0.00035 -0.00011 -0.00016 68 3PY -0.01057 -0.01437 0.00010 -0.00018 0.00023 69 3PZ -0.00154 -0.01029 0.00015 0.00040 0.00012 70 4XX 0.00176 0.00226 0.00003 -0.00003 -0.00003 71 4YY -0.00111 -0.00081 -0.00002 0.00001 0.00003 72 4ZZ -0.00207 -0.00258 -0.00001 0.00001 -0.00001 73 4XY 0.00010 0.00092 -0.00002 0.00002 0.00002 74 4XZ -0.00133 -0.00097 -0.00004 0.00002 0.00006 75 4YZ -0.00257 -0.00266 -0.00003 0.00000 0.00006 76 10 H 1S 0.00530 0.00710 0.00002 -0.00009 0.00000 77 2S -0.00032 0.00082 -0.00006 0.00002 -0.00028 78 3PX -0.00025 -0.00038 0.00000 0.00000 0.00001 79 3PY -0.00043 -0.00067 0.00000 0.00000 0.00001 80 3PZ 0.00016 0.00003 0.00000 -0.00001 0.00002 81 11 H 1S -0.01585 -0.02534 -0.00013 0.00019 0.00042 82 2S -0.02694 -0.02941 -0.00043 0.00000 0.00032 83 3PX -0.00045 -0.00035 -0.00001 -0.00001 -0.00001 84 3PY -0.00018 0.00009 0.00000 -0.00001 -0.00001 85 3PZ 0.00013 0.00038 0.00000 0.00000 -0.00001 86 12 H 1S 0.00541 0.00577 -0.00007 0.00002 -0.00008 87 2S -0.00086 -0.00065 0.00006 -0.00025 -0.00013 88 3PX -0.00049 -0.00065 0.00000 0.00000 0.00000 89 3PY 0.00002 -0.00016 -0.00001 0.00001 0.00001 90 3PZ -0.00015 -0.00037 -0.00001 0.00001 0.00001 91 13 C 1S 0.00370 0.00092 0.00031 0.00002 0.00004 92 2S -0.00747 -0.00270 -0.00029 -0.00049 -0.00012 93 2PX -0.00174 -0.00294 0.00058 -0.00071 -0.00037 94 2PY 0.01596 0.01187 0.00052 0.00080 0.00034 95 2PZ 0.00394 0.00639 0.00008 0.00047 0.00009 96 3S -0.02641 -0.01329 -0.00041 -0.00109 -0.00037 97 3PX 0.00133 0.00197 0.00027 -0.00044 0.00011 98 3PY 0.01577 0.01114 0.00037 0.00048 0.00046 99 3PZ 0.00089 0.00241 0.00014 0.00027 0.00009 100 4XX 0.00075 -0.00001 0.00004 -0.00007 -0.00005 101 4YY -0.00095 -0.00061 -0.00004 0.00004 0.00006 102 4ZZ 0.00070 0.00062 0.00002 0.00007 0.00001 103 4XY 0.00078 0.00170 -0.00006 0.00006 0.00005 104 4XZ 0.00042 0.00102 0.00000 -0.00001 -0.00005 105 4YZ 0.00068 0.00072 -0.00001 0.00013 0.00008 106 14 H 1S 0.00336 0.00658 -0.00001 0.00061 0.00031 107 2S 0.00277 0.00501 -0.00019 0.00089 0.00038 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 0.00003 -0.00005 0.00000 0.00000 0.00000 111 15 H 1S -0.00076 -0.00143 0.00004 -0.00022 -0.00009 112 2S -0.00266 -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 0.00008 0.00000 -0.00001 0.00001 116 16 N 1S 0.00702 0.00611 -0.00005 -0.00034 -0.00049 117 2S -0.01908 -0.01483 -0.00022 0.00045 0.00089 118 2PX 0.02270 0.04082 -0.00016 0.00025 0.00014 119 2PY 0.02938 0.03547 0.00030 -0.00159 -0.00198 120 2PZ 0.02230 0.02783 -0.00006 -0.00189 -0.00320 121 3S -0.03219 -0.02291 -0.00111 0.00002 0.00123 122 3PX 0.00465 0.01782 -0.00018 -0.00010 -0.00006 123 3PY 0.02202 0.01995 0.00053 -0.00067 -0.00138 124 3PZ 0.02007 0.01941 0.00049 -0.00091 -0.00186 125 4XX 0.00152 0.00255 -0.00007 -0.00006 0.00000 126 4YY 0.00248 0.00135 0.00016 -0.00009 0.00008 127 4ZZ -0.00216 -0.00298 0.00001 0.00016 -0.00013 128 4XY 0.00601 0.00452 0.00009 0.00019 0.00008 129 4XZ 0.00535 0.00275 0.00011 0.00020 0.00003 130 4YZ 0.00313 0.00054 0.00027 0.00012 0.00013 131 17 C 1S 0.00056 0.00107 0.00031 0.00000 -0.00001 132 2S -0.00531 -0.00527 -0.00073 0.00005 0.00009 133 2PX -0.00295 0.01677 -0.00098 0.00033 0.00054 134 2PY 0.00552 -0.02304 0.00120 -0.00080 -0.00102 135 2PZ 0.00534 -0.01513 0.00082 -0.00055 -0.00012 136 3S 0.01716 0.01111 -0.00023 0.00041 0.00044 137 3PX 0.00567 0.01445 -0.00042 0.00015 0.00061 138 3PY 0.00259 -0.01359 0.00073 -0.00058 -0.00054 139 3PZ 0.00073 -0.01005 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 0.00005 142 4ZZ 0.00001 -0.00021 0.00003 0.00000 -0.00002 143 4XY -0.00109 0.00061 -0.00008 0.00002 0.00003 144 4XZ -0.00105 0.00033 -0.00006 0.00001 0.00001 145 4YZ 0.00056 0.00090 -0.00001 0.00005 0.00001 146 18 N 1S 0.00149 -0.00512 -0.00009 -0.00008 0.00001 147 2S -0.00379 0.00980 0.00016 0.00015 -0.00003 148 2PX -0.00662 0.00025 -0.00118 0.00044 0.00064 149 2PY 0.00662 -0.03253 0.00132 -0.00086 -0.00106 150 2PZ 0.01000 -0.01479 0.00101 -0.00059 -0.00018 151 3S -0.00377 0.01794 0.00033 -0.00008 0.00007 152 3PX -0.00522 -0.00051 -0.00063 0.00013 0.00033 153 3PY 0.00407 -0.01679 0.00071 -0.00051 -0.00054 154 3PZ 0.00661 -0.00725 0.00059 -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 -0.00016 0.00000 -0.00001 -0.00001 158 4XY 0.00005 -0.00215 0.00005 -0.00004 -0.00005 159 4XZ 0.00046 -0.00113 0.00006 -0.00004 -0.00001 160 4YZ 0.00055 -0.00036 0.00004 -0.00001 0.00000 21 22 23 24 25 21 3 H 1S 0.21392 22 2S 0.13894 0.10020 23 3PX -0.00049 -0.00025 0.00013 24 3PY -0.00382 -0.00167 0.00001 0.00020 25 3PZ 0.00812 0.00455 -0.00002 -0.00018 0.00039 26 4 H 1S -0.02182 -0.03603 0.00357 -0.00347 0.00041 27 2S -0.03457 -0.03135 0.00269 -0.00148 -0.00108 28 3PX -0.00009 0.00131 -0.00001 0.00020 -0.00010 29 3PY 0.00303 0.00105 0.00012 -0.00016 0.00020 30 3PZ -0.00397 -0.00283 0.00003 0.00007 -0.00011 31 5 C 1S -0.00743 -0.00685 -0.00001 -0.00015 -0.00011 32 2S 0.01708 0.01771 0.00001 0.00021 0.00031 33 2PX 0.00096 0.00066 -0.00030 0.00004 0.00004 34 2PY 0.00661 0.00014 0.00004 -0.00005 0.00036 35 2PZ -0.03531 -0.05336 0.00006 0.00036 0.00006 36 3S 0.03814 0.03204 -0.00005 0.00028 0.00099 37 3PX 0.00098 0.00037 -0.00038 0.00005 0.00006 38 3PY 0.00884 0.00211 0.00005 -0.00003 0.00054 39 3PZ -0.01650 -0.02288 0.00003 0.00017 0.00004 40 4XX 0.00028 0.00014 -0.00001 -0.00002 -0.00001 41 4YY 0.00080 0.00042 0.00000 -0.00008 -0.00002 42 4ZZ -0.00228 -0.00178 0.00001 0.00008 0.00003 43 4XY 0.00000 -0.00008 -0.00003 -0.00001 0.00000 44 4XZ -0.00029 -0.00041 0.00000 0.00001 0.00000 45 4YZ -0.00312 -0.00420 0.00001 0.00004 0.00001 46 6 H 1S 0.00551 0.00776 -0.00008 0.00000 -0.00004 47 2S -0.00047 0.00106 0.00016 -0.00015 -0.00018 48 3PX -0.00026 -0.00040 0.00000 -0.00001 0.00000 49 3PY 0.00026 0.00029 0.00000 0.00001 0.00000 50 3PZ -0.00033 -0.00064 -0.00001 0.00002 0.00001 51 7 H 1S -0.01585 -0.02649 0.00006 0.00041 0.00028 52 2S -0.02649 -0.03185 0.00008 0.00046 -0.00007 53 3PX 0.00006 0.00008 0.00000 0.00000 0.00000 54 3PY 0.00041 0.00046 0.00000 -0.00001 0.00001 55 3PZ -0.00028 0.00007 0.00000 -0.00001 -0.00002 56 8 H 1S 0.00478 0.00657 0.00005 -0.00002 -0.00005 57 2S -0.00003 0.00102 -0.00017 -0.00012 -0.00014 58 3PX 0.00029 0.00040 0.00001 0.00000 0.00000 59 3PY 0.00021 0.00021 0.00001 0.00001 0.00001 60 3PZ -0.00037 -0.00068 0.00001 0.00001 0.00001 61 9 C 1S 0.00378 0.00069 -0.00013 -0.00016 0.00020 62 2S -0.00908 -0.00397 -0.00010 0.00016 -0.00055 63 2PX 0.01024 0.00592 0.00033 0.00030 0.00063 64 2PY 0.00352 0.00853 0.00076 0.00063 0.00058 65 2PZ 0.01309 -0.00229 -0.00047 -0.00079 0.00042 66 3S -0.01803 -0.00973 -0.00061 0.00024 -0.00102 67 3PX 0.00597 0.00358 0.00016 0.00012 0.00030 68 3PY -0.00339 0.00050 0.00042 0.00031 0.00016 69 3PZ 0.00749 -0.00096 -0.00039 -0.00034 0.00041 70 4XX -0.00110 -0.00106 -0.00004 -0.00006 -0.00008 71 4YY -0.00011 -0.00009 0.00001 0.00003 0.00003 72 4ZZ 0.00171 0.00132 0.00004 0.00002 0.00010 73 4XY -0.00022 -0.00002 -0.00001 0.00002 0.00002 74 4XZ -0.00079 -0.00103 0.00002 0.00006 0.00005 75 4YZ 0.00009 -0.00110 0.00003 -0.00001 0.00008 76 10 H 1S -0.00398 0.00744 0.00043 0.00063 -0.00013 77 2S 0.00786 0.01373 0.00025 0.00037 0.00026 78 3PX -0.00021 -0.00031 0.00000 0.00000 0.00000 79 3PY -0.00016 -0.00031 -0.00001 0.00000 0.00000 80 3PZ -0.00074 -0.00028 0.00002 0.00003 -0.00002 81 11 H 1S 0.00526 -0.00060 0.00014 0.00002 0.00048 82 2S 0.00725 0.00020 0.00039 0.00012 0.00070 83 3PX 0.00010 0.00016 0.00001 0.00001 0.00000 84 3PY -0.00003 0.00023 0.00001 0.00001 0.00000 85 3PZ 0.00006 -0.00011 -0.00001 -0.00001 0.00000 86 12 H 1S -0.00144 -0.00343 -0.00017 -0.00015 -0.00026 87 2S -0.00307 -0.00439 0.00005 -0.00021 -0.00024 88 3PX 0.00029 0.00027 0.00000 0.00001 0.00002 89 3PY 0.00017 0.00019 0.00000 0.00002 0.00001 90 3PZ 0.00015 -0.00006 -0.00002 0.00000 0.00000 91 13 C 1S 0.00317 0.00050 0.00007 -0.00019 0.00018 92 2S -0.00969 -0.00444 0.00012 0.00014 -0.00059 93 2PX -0.00949 -0.00536 0.00019 -0.00024 -0.00062 94 2PY 0.00549 0.00870 -0.00070 0.00076 0.00063 95 2PZ 0.01216 -0.00135 0.00028 -0.00081 0.00042 96 3S -0.00415 -0.00271 0.00074 -0.00001 -0.00044 97 3PX -0.01261 -0.00707 0.00024 -0.00011 -0.00062 98 3PY -0.00866 -0.00288 -0.00049 0.00044 -0.00009 99 3PZ 0.00644 -0.00163 0.00024 -0.00046 0.00038 100 4XX -0.00091 -0.00091 0.00001 -0.00006 -0.00006 101 4YY -0.00034 -0.00017 0.00001 0.00003 0.00002 102 4ZZ 0.00141 0.00109 -0.00004 0.00002 0.00008 103 4XY 0.00056 0.00045 -0.00001 0.00000 0.00001 104 4XZ 0.00062 0.00065 0.00001 -0.00006 -0.00005 105 4YZ -0.00024 -0.00141 -0.00003 0.00001 0.00008 106 14 H 1S 0.00431 -0.00081 -0.00011 0.00004 0.00040 107 2S 0.00697 0.00033 -0.00026 0.00019 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 -0.00015 0.00001 -0.00001 0.00000 111 15 H 1S -0.00314 0.00697 -0.00029 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 -0.00015 -0.00031 0.00001 -0.00001 0.00000 115 3PZ -0.00064 -0.00024 -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 0.00092 0.00073 118 2PX -0.00043 -0.00030 -0.00029 -0.00021 -0.00028 119 2PY 0.00061 -0.00306 -0.00019 -0.00178 -0.00224 120 2PZ 0.04388 0.06339 -0.00021 -0.00214 -0.00267 121 3S -0.04404 -0.02391 -0.00003 0.00199 -0.00016 122 3PX 0.00211 0.00119 0.00007 -0.00019 -0.00007 123 3PY 0.01114 0.00381 -0.00026 -0.00129 -0.00078 124 3PZ 0.02746 0.03506 -0.00011 -0.00168 -0.00137 125 4XX -0.00221 -0.00135 -0.00002 0.00000 -0.00020 126 4YY -0.00486 -0.00309 0.00003 -0.00001 -0.00019 127 4ZZ 0.00949 0.00566 -0.00001 -0.00010 0.00044 128 4XY -0.00030 -0.00014 -0.00016 0.00002 0.00000 129 4XZ -0.00028 -0.00053 -0.00020 0.00001 0.00001 130 4YZ -0.00216 -0.00420 0.00001 -0.00011 0.00012 131 17 C 1S 0.00062 -0.00047 0.00010 -0.00004 0.00002 132 2S 0.00028 0.00077 0.00011 -0.00005 -0.00005 133 2PX -0.00054 -0.00259 0.00023 -0.00017 -0.00024 134 2PY -0.00047 -0.00322 -0.00020 -0.00006 0.00012 135 2PZ 0.00319 0.00532 -0.00022 0.00019 0.00040 136 3S -0.00831 -0.00546 -0.00028 -0.00009 -0.00036 137 3PX -0.01384 -0.00693 0.00004 0.00008 -0.00068 138 3PY -0.00448 -0.00340 -0.00003 -0.00006 -0.00013 139 3PZ 0.00135 0.00395 -0.00012 0.00021 0.00017 140 4XX -0.00032 -0.00042 0.00001 -0.00002 -0.00002 141 4YY 0.00034 0.00033 -0.00001 0.00002 0.00002 142 4ZZ 0.00068 0.00034 0.00000 -0.00001 0.00003 143 4XY 0.00022 0.00036 0.00001 0.00003 0.00000 144 4XZ 0.00020 -0.00027 0.00004 -0.00003 -0.00001 145 4YZ 0.00006 -0.00035 -0.00001 -0.00002 0.00001 146 18 N 1S -0.00016 -0.00028 0.00005 -0.00002 0.00002 147 2S 0.00112 0.00092 -0.00008 0.00003 -0.00001 148 2PX 0.00086 0.00509 0.00017 0.00019 0.00005 149 2PY -0.00218 -0.00218 -0.00022 -0.00008 0.00012 150 2PZ 0.00128 0.00633 -0.00042 0.00031 0.00032 151 3S -0.00840 -0.00499 0.00002 0.00005 -0.00051 152 3PX -0.00075 0.00202 0.00016 0.00011 -0.00004 153 3PY -0.00347 -0.00262 -0.00010 -0.00004 -0.00005 154 3PZ 0.00003 0.00291 -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 0.00006 -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 26 27 28 29 30 26 4 H 1S 0.21361 27 2S 0.13663 0.09660 28 3PX -0.00625 -0.00315 0.00033 29 3PY 0.00636 0.00351 -0.00019 0.00030 30 3PZ 0.00116 0.00098 -0.00002 0.00000 0.00010 31 5 C 1S 0.00380 0.00101 -0.00014 0.00027 -0.00007 32 2S -0.00861 -0.00423 0.00040 -0.00038 -0.00021 33 2PX -0.00791 0.00575 0.00021 -0.00039 0.00079 34 2PY 0.00303 -0.00672 -0.00021 0.00030 -0.00089 35 2PZ 0.01463 0.00816 -0.00054 0.00042 0.00083 36 3S -0.02065 -0.01281 0.00095 -0.00051 -0.00073 37 3PX -0.01009 -0.00133 0.00016 -0.00040 0.00035 38 3PY 0.00133 -0.00397 -0.00005 0.00033 -0.00041 39 3PZ 0.00540 0.00240 -0.00025 0.00025 0.00042 40 4XX -0.00025 0.00018 0.00002 -0.00001 0.00001 41 4YY 0.00108 0.00107 -0.00003 -0.00001 -0.00006 42 4ZZ -0.00047 -0.00121 -0.00002 0.00006 0.00008 43 4XY -0.00075 -0.00138 -0.00001 -0.00002 -0.00006 44 4XZ 0.00024 0.00029 0.00000 0.00000 0.00000 45 4YZ 0.00140 0.00060 -0.00006 0.00005 0.00010 46 6 H 1S -0.00402 0.00801 0.00029 -0.00037 0.00060 47 2S 0.00801 0.01420 0.00001 0.00004 0.00051 48 3PX 0.00029 0.00001 -0.00001 0.00002 -0.00001 49 3PY -0.00037 0.00004 0.00002 -0.00002 0.00001 50 3PZ -0.00060 -0.00051 0.00001 -0.00001 0.00000 51 7 H 1S 0.00551 -0.00047 -0.00026 0.00026 0.00033 52 2S 0.00776 0.00106 -0.00040 0.00029 0.00064 53 3PX -0.00008 0.00016 0.00000 0.00000 0.00001 54 3PY 0.00000 -0.00015 -0.00001 0.00001 -0.00002 55 3PZ 0.00004 0.00018 0.00000 0.00000 0.00001 56 8 H 1S -0.00147 -0.00392 0.00008 -0.00012 -0.00032 57 2S -0.00253 -0.00428 -0.00006 -0.00018 -0.00021 58 3PX -0.00004 0.00006 0.00001 -0.00001 0.00000 59 3PY -0.00007 -0.00027 0.00001 0.00000 -0.00002 60 3PZ 0.00034 0.00024 0.00000 0.00002 0.00001 61 9 C 1S 0.00386 0.00122 -0.00030 0.00009 0.00005 62 2S -0.00867 -0.00434 0.00028 -0.00050 -0.00011 63 2PX 0.00281 0.01028 0.00094 0.00090 0.00058 64 2PY 0.01587 0.00144 -0.00074 0.00040 0.00006 65 2PZ 0.00444 0.00204 -0.00003 0.00042 0.00007 66 3S -0.01874 -0.01109 0.00022 -0.00121 -0.00007 67 3PX -0.00113 0.00341 0.00054 0.00037 0.00016 68 3PY 0.01067 0.00222 -0.00049 0.00028 0.00017 69 3PZ -0.00282 -0.00298 -0.00001 0.00014 0.00008 70 4XX 0.00008 0.00077 -0.00002 -0.00005 -0.00002 71 4YY -0.00008 -0.00028 0.00001 0.00005 0.00005 72 4ZZ 0.00071 -0.00013 -0.00002 0.00006 -0.00001 73 4XY -0.00134 -0.00177 -0.00002 -0.00003 -0.00001 74 4XZ -0.00054 -0.00052 0.00003 0.00004 0.00006 75 4YZ 0.00103 0.00037 0.00000 0.00011 0.00006 76 10 H 1S -0.00127 -0.00308 -0.00010 -0.00029 -0.00018 77 2S -0.00385 -0.00476 0.00001 -0.00015 -0.00031 78 3PX 0.00022 0.00034 0.00001 0.00002 0.00002 79 3PY 0.00029 0.00012 -0.00001 0.00001 0.00001 80 3PZ 0.00007 -0.00001 0.00000 -0.00001 0.00001 81 11 H 1S 0.00520 -0.00069 -0.00008 0.00045 0.00020 82 2S 0.00768 0.00107 0.00003 0.00078 0.00028 83 3PX -0.00003 0.00024 0.00002 0.00001 0.00001 84 3PY 0.00010 0.00001 -0.00001 0.00000 0.00000 85 3PZ -0.00002 0.00007 0.00000 0.00000 0.00000 86 12 H 1S -0.00400 0.00694 0.00074 0.00009 0.00021 87 2S 0.00741 0.01305 0.00030 0.00031 0.00027 88 3PX 0.00009 -0.00024 -0.00002 0.00000 0.00000 89 3PY -0.00070 -0.00039 0.00003 -0.00001 0.00000 90 3PZ -0.00038 -0.00023 0.00001 -0.00001 0.00000 91 13 C 1S -0.00752 -0.00666 -0.00009 -0.00010 -0.00015 92 2S 0.01794 0.01839 -0.00001 0.00021 0.00033 93 2PX 0.02172 0.02680 -0.00032 0.00009 0.00005 94 2PY -0.02819 -0.03886 0.00012 -0.00024 0.00025 95 2PZ -0.01215 -0.02017 0.00000 0.00036 0.00015 96 3S 0.03625 0.03146 -0.00008 0.00110 0.00057 97 3PX 0.02054 0.01817 -0.00045 0.00015 0.00024 98 3PY -0.01520 -0.01793 -0.00006 -0.00045 0.00025 99 3PZ -0.00128 -0.00744 -0.00017 0.00044 0.00012 100 4XX 0.00126 0.00127 -0.00004 -0.00003 -0.00004 101 4YY -0.00048 0.00003 0.00003 0.00002 0.00003 102 4ZZ -0.00181 -0.00233 0.00001 0.00000 -0.00001 103 4XY -0.00056 -0.00126 0.00000 0.00000 -0.00001 104 4XZ 0.00107 0.00110 -0.00003 -0.00001 -0.00005 105 4YZ -0.00257 -0.00226 0.00003 0.00001 0.00007 106 14 H 1S -0.01397 -0.01957 0.00016 0.00021 0.00042 107 2S -0.02353 -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 0.00014 0.00031 -0.00001 0.00000 -0.00001 111 15 H 1S 0.00488 0.00443 0.00003 -0.00013 -0.00001 112 2S -0.00112 -0.00257 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 0.00612 -0.00003 -0.00036 -0.00054 117 2S -0.02074 -0.01446 0.00034 0.00044 0.00099 118 2PX -0.01602 -0.02590 -0.00016 -0.00044 -0.00039 119 2PY 0.03030 0.04395 -0.00039 -0.00146 -0.00186 120 2PZ 0.02112 0.02729 -0.00020 -0.00198 -0.00324 121 3S -0.04435 -0.02670 0.00131 -0.00041 0.00141 122 3PX -0.00076 -0.00883 -0.00016 0.00009 -0.00017 123 3PY 0.01511 0.02094 -0.00041 -0.00076 -0.00132 124 3PZ 0.02259 0.02106 -0.00067 -0.00079 -0.00191 125 4XX -0.00036 0.00115 0.00007 -0.00012 -0.00002 126 4YY 0.00478 0.00321 -0.00019 0.00001 0.00010 127 4ZZ -0.00196 -0.00305 0.00002 0.00017 -0.00014 128 4XY -0.00545 -0.00503 0.00000 -0.00019 -0.00005 129 4XZ -0.00470 -0.00307 0.00002 -0.00017 0.00001 130 4YZ 0.00429 0.00136 -0.00026 0.00021 0.00013 131 17 C 1S -0.00087 -0.00002 -0.00014 0.00010 0.00001 132 2S 0.00405 0.00281 0.00019 0.00003 -0.00004 133 2PX 0.00462 0.00750 0.00002 0.00014 -0.00001 134 2PY -0.00417 -0.00925 -0.00021 -0.00018 -0.00010 135 2PZ -0.00512 -0.01402 0.00003 -0.00014 0.00004 136 3S -0.00592 -0.00611 -0.00012 -0.00053 -0.00008 137 3PX 0.00600 0.00607 -0.00014 -0.00026 0.00016 138 3PY 0.00470 0.00061 -0.00025 -0.00009 0.00000 139 3PZ -0.00261 -0.00657 0.00009 -0.00012 0.00000 140 4XX 0.00122 0.00126 -0.00002 0.00001 0.00000 141 4YY -0.00066 -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 -0.00045 0.00000 0.00000 0.00001 146 18 N 1S -0.00061 -0.00044 0.00002 0.00003 0.00000 147 2S 0.00075 0.00060 -0.00002 -0.00004 -0.00001 148 2PX 0.00153 0.00260 0.00039 0.00013 0.00009 149 2PY -0.00014 -0.00453 -0.00017 -0.00021 -0.00008 150 2PZ -0.00487 -0.01244 -0.00001 -0.00034 -0.00003 151 3S 0.00996 0.00838 -0.00029 -0.00009 0.00014 152 3PX 0.00386 0.00371 0.00016 0.00013 0.00009 153 3PY 0.00129 -0.00076 -0.00012 -0.00014 -0.00001 154 3PZ -0.00205 -0.00615 -0.00005 -0.00019 -0.00001 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 -0.00013 0.00000 0.00000 0.00000 158 4XY -0.00006 -0.00035 0.00000 -0.00001 0.00000 159 4XZ -0.00029 -0.00090 0.00000 -0.00001 0.00000 160 4YZ -0.00029 -0.00056 0.00000 -0.00001 0.00000 31 32 33 34 35 31 5 C 1S 2.05267 32 2S -0.05908 0.31529 33 2PX 0.00175 -0.00186 0.44342 34 2PY 0.01119 -0.01890 -0.00136 0.39252 35 2PZ -0.01487 0.02467 0.00485 0.06771 0.34223 36 3S -0.17873 0.28910 -0.01440 -0.05179 0.06682 37 3PX 0.00122 -0.00208 0.20967 -0.00137 0.00491 38 3PY 0.00118 -0.00475 0.00185 0.16450 0.05697 39 3PZ -0.00144 0.00601 0.00477 0.05574 0.11867 40 4XX -0.01418 -0.00749 -0.00509 -0.01867 -0.00122 41 4YY -0.01402 -0.00793 0.00380 0.00405 0.00087 42 4ZZ -0.01386 -0.00844 0.00202 0.01791 -0.00400 43 4XY 0.00002 -0.00014 -0.01946 0.00450 0.00072 44 4XZ -0.00003 0.00009 -0.00408 0.00072 0.00241 45 4YZ -0.00013 0.00057 0.00070 -0.00177 0.02263 46 6 H 1S -0.05864 0.11507 0.21132 -0.17113 -0.01648 47 2S -0.01117 0.03176 0.15232 -0.12149 -0.01395 48 3PX 0.00449 -0.00821 -0.00096 0.00702 0.00057 49 3PY -0.00353 0.00661 0.00818 -0.00033 0.00098 50 3PZ -0.00049 0.00070 -0.00090 0.00231 0.00556 51 7 H 1S -0.05840 0.11388 0.01942 0.16895 0.21288 52 2S -0.01063 0.03018 0.01350 0.12481 0.15404 53 3PX 0.00042 -0.00074 0.00749 -0.00060 -0.00061 54 3PY 0.00366 -0.00656 -0.00057 0.00215 -0.00438 55 3PZ 0.00439 -0.00822 -0.00077 -0.00677 -0.00532 56 8 H 1S -0.05907 0.11462 -0.24062 -0.12878 -0.01113 57 2S -0.00989 0.02843 -0.16013 -0.08598 -0.00976 58 3PX -0.00511 0.00943 -0.00409 -0.00644 -0.00013 59 3PY -0.00259 0.00489 -0.00730 0.00242 0.00120 60 3PZ -0.00039 0.00053 0.00134 0.00210 0.00547 61 9 C 1S -0.00328 0.00534 0.00936 0.00740 -0.00326 62 2S 0.00534 -0.01290 -0.02164 -0.01768 0.00734 63 2PX -0.00382 0.00906 0.00933 0.03135 -0.01784 64 2PY -0.00771 0.01797 0.02598 0.01001 -0.02882 65 2PZ 0.00823 -0.01886 -0.01030 -0.02447 0.00333 66 3S 0.01101 -0.01532 -0.05718 -0.03367 0.00310 67 3PX -0.00041 -0.00014 0.00818 0.01939 -0.00367 68 3PY -0.00608 0.00941 0.01736 0.00069 -0.02133 69 3PZ 0.00889 -0.01399 0.00402 -0.01833 0.00576 70 4XX 0.00045 -0.00159 -0.00139 -0.00275 0.00242 71 4YY -0.00062 0.00095 0.00131 0.00196 -0.00289 72 4ZZ -0.00109 0.00196 0.00210 0.00262 -0.00097 73 4XY 0.00003 0.00007 0.00040 0.00175 -0.00152 74 4XZ 0.00043 -0.00116 -0.00115 -0.00386 0.00443 75 4YZ 0.00106 -0.00256 -0.00356 -0.00428 0.00411 76 10 H 1S -0.00742 0.01688 0.01544 0.02364 -0.02204 77 2S -0.00682 0.01755 0.03145 0.03539 -0.02677 78 3PX 0.00017 -0.00032 0.00018 0.00032 0.00006 79 3PY 0.00007 -0.00019 0.00033 -0.00017 -0.00001 80 3PZ 0.00004 0.00001 0.00000 0.00001 -0.00035 81 11 H 1S 0.00374 -0.00848 -0.00629 -0.01569 0.00140 82 2S 0.00079 -0.00368 -0.00337 -0.00121 0.01061 83 3PX -0.00006 0.00017 0.00015 0.00015 -0.00065 84 3PY -0.00005 0.00042 0.00047 0.00032 -0.00089 85 3PZ -0.00028 0.00032 0.00019 0.00070 0.00092 86 12 H 1S 0.00373 -0.00854 -0.01340 -0.00329 0.00982 87 2S 0.00089 -0.00383 0.00197 -0.00914 0.00556 88 3PX -0.00020 0.00053 0.00044 0.00066 -0.00054 89 3PY 0.00018 -0.00019 -0.00083 0.00078 -0.00015 90 3PZ -0.00013 -0.00009 0.00031 -0.00077 0.00023 91 13 C 1S -0.00318 0.00456 -0.00733 0.00845 -0.00326 92 2S 0.00556 -0.01257 0.01646 -0.02323 0.00682 93 2PX 0.00408 -0.00863 0.00406 -0.03010 0.01488 94 2PY -0.00807 0.01905 -0.02439 0.02398 -0.03176 95 2PZ 0.00754 -0.01730 0.00493 -0.02562 0.00338 96 3S 0.00826 -0.00777 0.05422 -0.02416 0.00928 97 3PX 0.00158 -0.00361 0.01162 -0.03180 0.00017 98 3PY -0.00421 0.00527 -0.02425 0.00148 -0.02547 99 3PZ 0.01003 -0.01510 -0.00364 -0.01421 0.00611 100 4XX 0.00026 -0.00119 0.00029 -0.00330 0.00254 101 4YY -0.00045 0.00052 -0.00003 0.00238 -0.00306 102 4ZZ -0.00100 0.00167 -0.00131 0.00258 -0.00095 103 4XY -0.00020 0.00036 0.00038 -0.00003 0.00015 104 4XZ -0.00039 0.00106 -0.00047 0.00310 -0.00356 105 4YZ 0.00114 -0.00257 0.00237 -0.00564 0.00503 106 14 H 1S 0.00340 -0.00727 0.00273 -0.01558 0.00176 107 2S -0.00017 -0.00177 0.00211 -0.00051 0.01231 108 3PX 0.00006 -0.00006 0.00003 0.00012 0.00048 109 3PY -0.00001 0.00039 -0.00021 0.00055 -0.00095 110 3PZ -0.00026 0.00025 -0.00005 0.00059 0.00085 111 15 H 1S -0.00625 0.01466 -0.00767 0.02607 -0.02143 112 2S -0.00542 0.01463 -0.01641 0.04165 -0.02511 113 3PX -0.00008 0.00013 0.00034 -0.00037 0.00011 114 3PY 0.00004 -0.00020 -0.00023 0.00005 0.00006 115 3PZ 0.00004 0.00008 0.00001 0.00018 -0.00033 116 16 N 1S 0.00659 -0.01091 -0.00159 -0.02981 0.04271 117 2S -0.00960 0.01523 0.00437 0.06627 -0.09345 118 2PX 0.00351 -0.00753 0.00351 -0.01156 0.01643 119 2PY 0.03152 -0.06404 -0.01274 -0.11102 0.15906 120 2PZ -0.04577 0.09281 0.01454 0.16059 -0.22706 121 3S 0.00583 -0.01503 -0.00493 0.08556 -0.13309 122 3PX 0.00129 -0.00285 0.01869 -0.00672 0.01186 123 3PY 0.01190 -0.02587 -0.01405 -0.05712 0.10148 124 3PZ -0.01856 0.03948 0.00629 0.10353 -0.13301 125 4XX 0.00264 -0.00514 -0.00210 -0.00506 0.00401 126 4YY -0.00044 0.00048 0.00099 -0.00993 -0.00339 127 4ZZ -0.00389 0.00675 0.00137 0.01127 0.00514 128 4XY -0.00040 0.00070 -0.00972 0.00055 -0.00090 129 4XZ 0.00061 -0.00111 0.01032 -0.00110 0.00110 130 4YZ 0.00529 -0.00957 -0.00099 0.00088 0.00889 131 17 C 1S -0.00142 0.00268 -0.00313 0.00147 -0.00226 132 2S 0.00261 -0.00565 0.01240 -0.00119 0.00609 133 2PX 0.00398 -0.00930 0.01447 -0.00388 0.00859 134 2PY -0.00288 0.00596 -0.01458 -0.00604 0.00230 135 2PZ 0.00271 -0.00777 0.01144 -0.00018 -0.00002 136 3S 0.00114 -0.00461 -0.01690 -0.01412 -0.00016 137 3PX 0.00421 -0.00997 0.00287 -0.02059 -0.00560 138 3PY -0.00148 0.00198 -0.00310 -0.01319 0.00101 139 3PZ -0.00051 -0.00090 0.00458 0.00055 -0.00148 140 4XX 0.00003 -0.00032 0.00071 -0.00136 0.00094 141 4YY -0.00019 0.00036 0.00013 0.00126 -0.00091 142 4ZZ -0.00047 0.00064 -0.00017 0.00073 0.00033 143 4XY 0.00032 -0.00047 0.00180 0.00099 -0.00032 144 4XZ -0.00012 0.00012 -0.00171 -0.00115 0.00029 145 4YZ 0.00017 -0.00053 0.00093 -0.00093 0.00064 146 18 N 1S -0.00028 -0.00038 -0.00163 -0.00043 0.00019 147 2S 0.00057 0.00106 0.00360 0.00258 -0.00030 148 2PX 0.00213 -0.00489 0.01341 0.00865 -0.00459 149 2PY -0.00398 0.00763 -0.01848 -0.00990 0.00138 150 2PZ 0.00173 -0.00547 0.01856 0.00856 -0.00347 151 3S 0.00249 -0.00397 0.01080 -0.01557 -0.00248 152 3PX 0.00116 -0.00333 0.01150 0.00165 -0.00262 153 3PY -0.00119 0.00243 -0.00987 -0.00907 0.00033 154 3PZ 0.00116 -0.00336 0.01100 0.00653 -0.00169 155 4XX 0.00025 -0.00052 0.00146 0.00092 -0.00007 156 4YY -0.00014 0.00050 -0.00162 -0.00026 -0.00003 157 4ZZ 0.00009 -0.00001 -0.00019 0.00022 0.00018 158 4XY -0.00015 0.00036 -0.00063 -0.00012 -0.00012 159 4XZ 0.00014 -0.00050 0.00092 0.00027 -0.00010 160 4YZ 0.00015 -0.00035 0.00093 0.00022 0.00001 36 37 38 39 40 36 3S 0.30468 37 3PX -0.00783 0.10069 38 3PY -0.01072 0.00119 0.07572 39 3PZ 0.01177 0.00293 0.03131 0.04635 40 4XX -0.00347 -0.00232 -0.00748 -0.00218 0.00136 41 4YY -0.00680 0.00179 0.00129 0.00060 0.00012 42 4ZZ -0.01023 0.00092 0.00686 0.00074 -0.00071 43 4XY -0.00009 -0.00941 0.00180 0.00048 0.00005 44 4XZ 0.00064 -0.00160 0.00046 0.00081 0.00000 45 4YZ 0.00486 0.00057 0.00167 0.00702 0.00025 46 6 H 1S 0.11589 0.10016 -0.06966 -0.01871 0.00307 47 2S 0.03322 0.07235 -0.04969 -0.01337 0.00337 48 3PX -0.00820 -0.00044 0.00288 0.00079 -0.00013 49 3PY 0.00595 0.00385 0.00001 0.00037 -0.00024 50 3PZ 0.00132 -0.00037 0.00141 0.00203 -0.00008 51 7 H 1S 0.11610 0.01004 0.08739 0.08495 -0.00997 52 2S 0.03207 0.00736 0.06319 0.06264 -0.00629 53 3PX -0.00093 0.00356 -0.00027 -0.00020 -0.00005 54 3PY -0.00692 -0.00028 0.00043 -0.00128 0.00002 55 3PZ -0.00748 -0.00035 -0.00319 -0.00235 0.00051 56 8 H 1S 0.12462 -0.11422 -0.05331 -0.01690 0.00654 57 2S 0.03429 -0.07509 -0.03356 -0.01218 0.00578 58 3PX 0.00949 -0.00199 -0.00271 -0.00060 0.00013 59 3PY 0.00453 -0.00345 0.00118 0.00051 -0.00014 60 3PZ 0.00112 0.00063 0.00126 0.00202 -0.00010 61 9 C 1S 0.01038 0.00974 0.00615 0.00002 -0.00132 62 2S -0.01429 -0.01540 -0.00925 -0.00081 0.00244 63 2PX 0.00478 0.00977 0.02095 -0.00203 -0.00194 64 2PY 0.03662 0.01802 0.00073 -0.02065 -0.00338 65 2PZ -0.05291 0.00220 -0.01784 0.00520 0.00226 66 3S -0.00895 -0.02898 -0.01282 -0.00617 0.00374 67 3PX -0.00537 0.00493 0.00930 0.00292 -0.00104 68 3PY 0.01391 0.00941 -0.00319 -0.01117 -0.00159 69 3PZ -0.02699 0.00568 -0.00987 0.00335 0.00142 70 4XX -0.00273 -0.00086 -0.00177 0.00138 0.00025 71 4YY -0.00011 0.00060 0.00096 -0.00055 -0.00017 72 4ZZ 0.00310 0.00145 0.00135 -0.00074 -0.00031 73 4XY -0.00121 -0.00036 -0.00002 0.00000 -0.00013 74 4XZ 0.00023 -0.00050 -0.00100 0.00130 0.00024 75 4YZ -0.00324 -0.00137 -0.00174 0.00149 0.00034 76 10 H 1S 0.03764 0.00397 0.01154 -0.01385 -0.00245 77 2S 0.03078 0.01340 0.01642 -0.01221 -0.00321 78 3PX -0.00075 0.00017 0.00017 0.00021 -0.00001 79 3PY -0.00067 0.00040 -0.00019 0.00007 -0.00001 80 3PZ 0.00032 -0.00009 -0.00009 -0.00035 -0.00002 81 11 H 1S -0.01877 0.00098 -0.01075 -0.00210 0.00085 82 2S -0.01097 0.00176 -0.00231 0.00346 -0.00014 83 3PX 0.00022 0.00010 0.00022 -0.00015 -0.00001 84 3PY 0.00112 0.00021 0.00023 -0.00042 -0.00007 85 3PZ 0.00034 0.00010 0.00049 0.00055 -0.00003 86 12 H 1S -0.01745 -0.00757 0.00280 0.00767 0.00174 87 2S -0.01003 0.00088 -0.00132 0.00483 0.00114 88 3PX 0.00098 0.00041 0.00022 -0.00032 -0.00011 89 3PY -0.00023 -0.00040 0.00036 -0.00003 -0.00001 90 3PZ -0.00062 0.00029 -0.00042 0.00013 0.00005 91 13 C 1S 0.01167 -0.00811 0.00770 -0.00018 -0.00092 92 2S -0.01717 0.01318 -0.01294 -0.00094 0.00161 93 2PX -0.00995 0.00662 -0.01765 0.00097 0.00067 94 2PY 0.03114 -0.01675 0.01382 -0.02022 -0.00177 95 2PZ -0.04357 -0.00349 -0.02116 0.00498 0.00123 96 3S -0.01026 0.02887 -0.00596 -0.00082 0.00133 97 3PX -0.00131 0.00736 -0.01334 -0.00607 0.00133 98 3PY 0.00614 -0.01274 -0.00104 -0.01215 -0.00036 99 3PZ -0.02530 -0.00475 -0.01065 0.00387 0.00086 100 4XX -0.00068 -0.00036 -0.00239 0.00126 0.00022 101 4YY -0.00136 0.00041 0.00101 -0.00045 -0.00020 102 4ZZ 0.00239 -0.00086 0.00172 -0.00077 -0.00015 103 4XY 0.00124 0.00000 0.00135 -0.00066 0.00014 104 4XZ -0.00028 -0.00032 0.00008 -0.00091 -0.00020 105 4YZ -0.00269 0.00109 -0.00277 0.00183 0.00029 106 14 H 1S -0.01781 -0.00032 -0.01115 -0.00182 0.00062 107 2S -0.00839 0.00014 -0.00257 0.00429 -0.00019 108 3PX -0.00017 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 -0.00026 0.01751 -0.01363 -0.00141 112 2S 0.02244 -0.00648 0.02368 -0.01156 -0.00217 113 3PX 0.00023 0.00022 -0.00005 -0.00008 0.00000 114 3PY -0.00060 -0.00033 -0.00004 0.00013 -0.00001 115 3PZ 0.00017 0.00012 0.00005 -0.00033 -0.00002 116 16 N 1S 0.02197 0.00052 -0.00017 0.00141 0.00303 117 2S -0.05449 -0.00081 0.00093 -0.00306 -0.00637 118 2PX -0.00477 -0.01442 -0.00003 0.00222 0.00277 119 2PY -0.02344 -0.00515 -0.04670 0.03908 0.01004 120 2PZ 0.03913 0.00257 0.04025 -0.07205 -0.01057 121 3S -0.09904 -0.00684 -0.00235 -0.00724 -0.00757 122 3PX -0.00129 -0.00076 0.00054 0.00192 0.00139 123 3PY 0.00101 -0.00659 -0.02454 0.02632 0.00522 124 3PZ 0.00517 0.00051 0.02557 -0.04078 -0.00632 125 4XX -0.00408 -0.00096 -0.00160 0.00085 0.00060 126 4YY 0.00146 0.00051 -0.00448 -0.00264 0.00038 127 4ZZ 0.00811 0.00072 0.00602 0.00218 -0.00069 128 4XY 0.00122 -0.00488 0.00012 -0.00051 0.00009 129 4XZ -0.00144 0.00548 -0.00037 0.00045 -0.00001 130 4YZ -0.00998 -0.00035 0.00065 0.00369 0.00020 131 17 C 1S 0.00293 -0.00303 0.00161 -0.00097 -0.00072 132 2S -0.00497 0.00634 -0.00119 0.00322 0.00111 133 2PX -0.02429 0.00997 0.00806 0.00533 0.00170 134 2PY 0.02633 -0.01515 -0.01824 0.00606 -0.00062 135 2PZ -0.00626 0.00455 0.01957 -0.00335 0.00056 136 3S -0.00166 -0.00946 -0.00710 -0.00040 0.00193 137 3PX -0.01510 0.00388 -0.00552 -0.00614 0.00180 138 3PY 0.01496 -0.00529 -0.01513 0.00071 0.00000 139 3PZ 0.00208 0.00204 0.01218 -0.00288 0.00026 140 4XX -0.00045 0.00052 -0.00125 0.00068 0.00002 141 4YY -0.00047 0.00020 0.00129 -0.00052 -0.00005 142 4ZZ 0.00090 -0.00026 0.00035 0.00015 -0.00008 143 4XY -0.00140 0.00117 0.00099 -0.00027 0.00000 144 4XZ -0.00072 -0.00100 -0.00166 0.00034 0.00004 145 4YZ -0.00099 0.00039 -0.00110 0.00039 0.00003 146 18 N 1S 0.00519 -0.00355 -0.00137 0.00008 0.00016 147 2S -0.01010 0.00717 0.00372 0.00017 -0.00049 148 2PX -0.00675 0.00832 0.00979 -0.00684 0.00049 149 2PY 0.03481 -0.01650 -0.02345 0.00275 -0.00075 150 2PZ 0.00023 0.00917 0.02667 -0.00531 0.00012 151 3S -0.01981 0.01290 -0.00326 -0.00260 0.00029 152 3PX -0.00425 0.00648 0.00400 -0.00420 0.00035 153 3PY 0.01677 -0.00865 -0.01436 0.00112 -0.00017 154 3PZ -0.00022 0.00555 0.01513 -0.00269 -0.00003 155 4XX -0.00098 0.00088 0.00125 -0.00040 0.00007 156 4YY 0.00214 -0.00139 -0.00126 0.00030 -0.00006 157 4ZZ 0.00012 -0.00026 0.00007 0.00023 -0.00001 158 4XY 0.00202 -0.00075 -0.00110 0.00000 -0.00005 159 4XZ -0.00023 0.00042 0.00165 -0.00030 0.00003 160 4YZ -0.00024 0.00044 0.00084 -0.00012 0.00001 41 42 43 44 45 41 4YY 0.00059 42 4ZZ 0.00028 0.00165 43 4XY -0.00014 0.00010 0.00114 44 4XZ -0.00001 -0.00003 0.00000 0.00024 45 4YZ -0.00011 -0.00047 -0.00004 0.00016 0.00178 46 6 H 1S -0.00202 -0.00948 -0.01166 -0.00183 0.00114 47 2S -0.00009 -0.00595 -0.00880 -0.00104 0.00065 48 3PX 0.00023 0.00048 0.00012 0.00002 -0.00003 49 3PY -0.00008 -0.00012 -0.00037 -0.00007 0.00004 50 3PZ 0.00001 -0.00001 0.00008 0.00005 0.00034 51 7 H 1S -0.00086 0.00241 0.00110 0.00144 0.01181 52 2S 0.00016 0.00358 0.00085 0.00109 0.00897 53 3PX 0.00007 0.00003 -0.00034 -0.00007 -0.00002 54 3PY 0.00015 0.00032 0.00005 -0.00002 -0.00030 55 3PZ 0.00011 -0.00007 -0.00004 -0.00003 -0.00022 56 8 H 1S -0.00564 -0.00973 0.00961 0.00161 0.00053 57 2S -0.00273 -0.00576 0.00699 0.00062 0.00033 58 3PX -0.00029 -0.00051 0.00011 0.00003 0.00004 59 3PY -0.00016 -0.00004 0.00035 0.00007 0.00002 60 3PZ 0.00003 0.00000 -0.00004 0.00003 0.00034 61 9 C 1S -0.00043 0.00046 -0.00106 0.00035 -0.00018 62 2S 0.00055 -0.00162 0.00255 -0.00094 0.00029 63 2PX -0.00238 0.00278 -0.00498 0.00436 0.00061 64 2PY -0.00128 0.00274 -0.00430 0.00314 0.00075 65 2PZ 0.00051 -0.00122 0.00293 -0.00048 0.00005 66 3S -0.00066 -0.00272 0.00292 0.00054 0.00153 67 3PX -0.00023 0.00143 -0.00166 0.00121 -0.00046 68 3PY -0.00054 0.00157 -0.00164 0.00068 -0.00046 69 3PZ 0.00016 -0.00060 0.00095 -0.00026 0.00054 70 4XX 0.00031 -0.00031 0.00019 -0.00015 -0.00017 71 4YY -0.00016 0.00030 -0.00003 -0.00006 -0.00014 72 4ZZ -0.00014 0.00024 -0.00031 0.00022 0.00012 73 4XY 0.00007 0.00022 0.00040 -0.00039 -0.00030 74 4XZ -0.00012 -0.00007 -0.00001 0.00005 0.00041 75 4YZ -0.00007 -0.00011 0.00021 0.00003 0.00036 76 10 H 1S -0.00058 0.00174 -0.00247 0.00099 -0.00059 77 2S -0.00034 0.00233 -0.00267 0.00061 -0.00138 78 3PX -0.00001 0.00003 -0.00006 0.00006 0.00001 79 3PY -0.00001 0.00002 0.00000 0.00001 0.00002 80 3PZ -0.00001 0.00004 -0.00003 0.00003 0.00002 81 11 H 1S -0.00051 0.00022 0.00079 0.00075 0.00124 82 2S -0.00070 0.00106 0.00026 0.00075 0.00159 83 3PX -0.00003 0.00002 -0.00008 0.00006 -0.00003 84 3PY -0.00002 0.00005 -0.00010 0.00002 -0.00004 85 3PZ 0.00001 -0.00001 0.00000 -0.00003 0.00002 86 12 H 1S -0.00011 -0.00109 -0.00013 0.00077 0.00031 87 2S 0.00009 -0.00104 -0.00127 0.00086 0.00014 88 3PX -0.00003 0.00008 -0.00007 0.00005 0.00000 89 3PY -0.00003 0.00005 0.00000 0.00006 0.00000 90 3PZ 0.00000 -0.00004 0.00003 -0.00001 0.00002 91 13 C 1S -0.00090 0.00042 0.00110 -0.00042 -0.00017 92 2S 0.00157 -0.00167 -0.00273 0.00101 0.00021 93 2PX 0.00325 -0.00250 -0.00393 0.00333 -0.00080 94 2PY -0.00351 0.00357 0.00515 -0.00355 0.00126 95 2PZ 0.00150 -0.00109 -0.00283 0.00035 -0.00001 96 3S 0.00037 -0.00185 -0.00399 0.00007 0.00193 97 3PX 0.00080 -0.00189 -0.00194 0.00086 0.00041 98 3PY -0.00130 0.00164 0.00243 -0.00113 -0.00066 99 3PZ 0.00067 -0.00038 -0.00122 0.00027 0.00045 100 4XX 0.00026 -0.00034 0.00005 -0.00008 -0.00006 101 4YY -0.00006 0.00032 -0.00018 0.00019 -0.00027 102 4ZZ -0.00023 0.00022 0.00028 -0.00016 0.00013 103 4XY -0.00029 -0.00005 0.00029 -0.00029 0.00034 104 4XZ 0.00011 0.00006 0.00006 -0.00003 -0.00033 105 4YZ -0.00001 -0.00011 -0.00024 0.00003 0.00046 106 14 H 1S -0.00014 0.00035 -0.00096 -0.00040 0.00133 107 2S -0.00060 0.00109 -0.00019 -0.00030 0.00174 108 3PX 0.00004 -0.00001 -0.00004 0.00005 0.00001 109 3PY -0.00007 0.00005 0.00010 -0.00004 -0.00004 110 3PZ 0.00000 -0.00002 0.00002 0.00002 0.00001 111 15 H 1S -0.00133 0.00171 0.00217 -0.00082 -0.00047 112 2S -0.00114 0.00228 0.00233 -0.00061 -0.00135 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 -0.00046 -0.00423 -0.00046 0.00062 0.00586 117 2S 0.00158 0.01007 0.00103 -0.00141 -0.01319 118 2PX -0.00062 -0.00163 0.00981 -0.00954 0.00147 119 2PY 0.00910 -0.01624 -0.00067 0.00126 0.00715 120 2PZ 0.00417 0.00168 0.00146 -0.00195 -0.02066 121 3S 0.00263 0.01387 0.00181 -0.00178 -0.01781 122 3PX -0.00021 -0.00098 0.00492 -0.00578 0.00106 123 3PY 0.00523 -0.00952 0.00007 0.00083 0.00449 124 3PZ 0.00296 0.00169 0.00112 -0.00114 -0.01218 125 4XX 0.00020 -0.00058 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 0.00032 0.00005 0.00008 0.00069 131 17 C 1S -0.00012 0.00012 0.00015 0.00023 -0.00023 132 2S 0.00006 -0.00043 -0.00031 -0.00056 0.00039 133 2PX -0.00049 -0.00132 0.00025 -0.00107 0.00075 134 2PY 0.00016 -0.00011 0.00112 -0.00045 -0.00033 135 2PZ -0.00014 -0.00002 -0.00104 0.00013 -0.00017 136 3S -0.00044 -0.00121 0.00185 -0.00096 0.00012 137 3PX 0.00013 -0.00104 0.00005 -0.00046 0.00010 138 3PY 0.00057 -0.00051 -0.00012 0.00008 -0.00018 139 3PZ -0.00026 -0.00005 -0.00034 0.00005 -0.00018 140 4XX 0.00015 -0.00011 -0.00020 0.00012 -0.00005 141 4YY -0.00011 0.00011 0.00012 -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 0.00005 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 0.00022 -0.00003 0.00003 147 2S 0.00041 0.00067 -0.00045 0.00008 -0.00008 148 2PX -0.00028 0.00056 -0.00069 0.00005 0.00026 149 2PY 0.00087 -0.00019 -0.00035 0.00119 -0.00074 150 2PZ -0.00028 0.00035 -0.00079 -0.00001 -0.00046 151 3S 0.00088 -0.00009 -0.00095 -0.00012 0.00000 152 3PX -0.00008 0.00016 -0.00059 -0.00005 0.00021 153 3PY 0.00056 -0.00032 -0.00033 0.00073 -0.00043 154 3PZ -0.00012 0.00028 -0.00039 -0.00002 -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 -0.00001 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 46 47 48 49 50 46 6 H 1S 0.21361 47 2S 0.13664 0.09660 48 3PX -0.00625 -0.00315 0.00033 49 3PY 0.00636 0.00351 -0.00019 0.00030 50 3PZ -0.00116 -0.00098 0.00002 0.00000 0.00010 51 7 H 1S -0.02182 -0.03457 -0.00009 0.00303 0.00397 52 2S -0.03603 -0.03136 0.00131 0.00106 0.00283 53 3PX 0.00357 0.00269 -0.00001 0.00012 -0.00003 54 3PY -0.00347 -0.00148 0.00020 -0.00016 -0.00007 55 3PZ -0.00040 0.00108 0.00010 -0.00020 -0.00011 56 8 H 1S -0.02167 -0.03441 -0.00454 -0.00204 0.00008 57 2S -0.03183 -0.02732 -0.00183 -0.00238 -0.00004 58 3PX 0.00403 0.00136 -0.00034 0.00013 0.00000 59 3PY -0.00280 -0.00281 -0.00007 -0.00003 0.00005 60 3PZ -0.00003 -0.00008 0.00002 0.00004 0.00009 61 9 C 1S 0.00386 0.00122 -0.00030 0.00009 -0.00005 62 2S -0.00867 -0.00434 0.00028 -0.00050 0.00011 63 2PX 0.00281 0.01028 0.00094 0.00090 -0.00058 64 2PY 0.01587 0.00144 -0.00074 0.00040 -0.00006 65 2PZ -0.00444 -0.00203 0.00003 -0.00042 0.00007 66 3S -0.01874 -0.01109 0.00022 -0.00121 0.00007 67 3PX -0.00113 0.00341 0.00054 0.00037 -0.00016 68 3PY 0.01068 0.00222 -0.00049 0.00028 -0.00017 69 3PZ 0.00282 0.00298 0.00001 -0.00014 0.00008 70 4XX 0.00008 0.00077 -0.00002 -0.00005 0.00002 71 4YY -0.00008 -0.00028 0.00001 0.00005 -0.00005 72 4ZZ 0.00071 -0.00013 -0.00002 0.00006 0.00001 73 4XY -0.00134 -0.00177 -0.00002 -0.00003 0.00001 74 4XZ 0.00054 0.00052 -0.00003 -0.00004 0.00006 75 4YZ -0.00103 -0.00037 0.00000 -0.00011 0.00006 76 10 H 1S 0.00520 -0.00069 -0.00008 0.00045 -0.00020 77 2S 0.00768 0.00107 0.00003 0.00078 -0.00028 78 3PX -0.00003 0.00024 0.00002 0.00001 -0.00001 79 3PY 0.00010 0.00001 -0.00001 0.00000 0.00000 80 3PZ 0.00002 -0.00007 0.00000 0.00000 0.00000 81 11 H 1S -0.00126 -0.00308 -0.00010 -0.00029 0.00018 82 2S -0.00385 -0.00476 0.00001 -0.00015 0.00031 83 3PX 0.00022 0.00034 0.00001 0.00002 -0.00002 84 3PY 0.00029 0.00012 -0.00001 0.00001 -0.00001 85 3PZ -0.00007 0.00001 0.00000 0.00001 0.00001 86 12 H 1S -0.00400 0.00694 0.00074 0.00009 -0.00021 87 2S 0.00741 0.01305 0.00030 0.00031 -0.00027 88 3PX 0.00009 -0.00024 -0.00002 0.00000 0.00000 89 3PY -0.00070 -0.00039 0.00003 -0.00001 0.00000 90 3PZ 0.00038 0.00023 -0.00001 0.00001 0.00000 91 13 C 1S -0.00752 -0.00666 -0.00009 -0.00010 0.00015 92 2S 0.01794 0.01839 -0.00001 0.00021 -0.00033 93 2PX 0.02171 0.02679 -0.00032 0.00009 -0.00005 94 2PY -0.02819 -0.03886 0.00012 -0.00024 -0.00025 95 2PZ 0.01216 0.02018 0.00000 -0.00036 0.00015 96 3S 0.03625 0.03146 -0.00008 0.00110 -0.00057 97 3PX 0.02054 0.01817 -0.00045 0.00015 -0.00025 98 3PY -0.01520 -0.01794 -0.00006 -0.00045 -0.00025 99 3PZ 0.00128 0.00744 0.00017 -0.00044 0.00012 100 4XX 0.00126 0.00127 -0.00004 -0.00003 0.00004 101 4YY -0.00048 0.00003 0.00003 0.00002 -0.00003 102 4ZZ -0.00181 -0.00233 0.00001 0.00000 0.00001 103 4XY -0.00056 -0.00126 0.00000 0.00000 0.00001 104 4XZ -0.00107 -0.00109 0.00003 0.00001 -0.00005 105 4YZ 0.00257 0.00226 -0.00003 -0.00001 0.00007 106 14 H 1S 0.00488 0.00442 0.00003 -0.00013 0.00001 107 2S -0.00112 -0.00258 0.00010 -0.00002 0.00033 108 3PX 0.00007 0.00015 0.00000 0.00000 0.00001 109 3PY -0.00041 -0.00063 0.00000 0.00000 -0.00001 110 3PZ -0.00015 -0.00005 0.00000 0.00000 0.00002 111 15 H 1S -0.01397 -0.01957 0.00016 0.00021 -0.00042 112 2S -0.02353 -0.02409 0.00038 0.00000 -0.00028 113 3PX 0.00052 0.00053 -0.00001 0.00001 0.00000 114 3PY -0.00024 -0.00007 0.00000 -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 -0.01601 -0.02589 -0.00016 -0.00044 0.00039 119 2PY 0.03030 0.04394 -0.00039 -0.00146 0.00186 120 2PZ -0.02113 -0.02730 0.00020 0.00198 -0.00324 121 3S -0.04435 -0.02670 0.00131 -0.00041 -0.00141 122 3PX -0.00075 -0.00882 -0.00016 0.00009 0.00017 123 3PY 0.01511 0.02094 -0.00041 -0.00076 0.00132 124 3PZ -0.02260 -0.02106 0.00067 0.00079 -0.00191 125 4XX -0.00036 0.00115 0.00007 -0.00013 0.00002 126 4YY 0.00478 0.00321 -0.00019 0.00001 -0.00010 127 4ZZ -0.00195 -0.00305 0.00002 0.00017 0.00014 128 4XY -0.00545 -0.00503 0.00000 -0.00019 0.00005 129 4XZ 0.00470 0.00307 -0.00002 0.00017 0.00001 130 4YZ -0.00430 -0.00136 0.00026 -0.00021 0.00013 131 17 C 1S -0.00088 -0.00002 -0.00014 0.00010 -0.00001 132 2S 0.00406 0.00281 0.00019 0.00003 0.00004 133 2PX 0.00463 0.00751 0.00002 0.00014 0.00001 134 2PY -0.00417 -0.00924 -0.00021 -0.00018 0.00010 135 2PZ 0.00512 0.01403 -0.00003 0.00014 0.00004 136 3S -0.00592 -0.00611 -0.00012 -0.00053 0.00008 137 3PX 0.00600 0.00608 -0.00014 -0.00026 -0.00016 138 3PY 0.00470 0.00061 -0.00025 -0.00009 0.00000 139 3PZ 0.00261 0.00657 -0.00009 0.00012 0.00000 140 4XX 0.00122 0.00126 -0.00002 0.00001 0.00000 141 4YY -0.00066 -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 0.00045 0.00000 0.00000 0.00001 146 18 N 1S -0.00061 -0.00044 0.00002 0.00003 0.00000 147 2S 0.00075 0.00060 -0.00002 -0.00004 0.00001 148 2PX 0.00153 0.00260 0.00039 0.00013 -0.00009 149 2PY -0.00015 -0.00454 -0.00017 -0.00021 0.00008 150 2PZ 0.00487 0.01246 0.00001 0.00034 -0.00003 151 3S 0.00997 0.00839 -0.00029 -0.00009 -0.00014 152 3PX 0.00387 0.00371 0.00016 0.00013 -0.00009 153 3PY 0.00128 -0.00077 -0.00012 -0.00014 0.00001 154 3PZ 0.00206 0.00616 0.00005 0.00019 -0.00001 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 0.00090 0.00000 0.00001 0.00000 160 4YZ 0.00029 0.00056 0.00000 0.00001 0.00000 51 52 53 54 55 51 7 H 1S 0.21392 52 2S 0.13894 0.10019 53 3PX -0.00049 -0.00024 0.00013 54 3PY -0.00382 -0.00167 0.00001 0.00020 55 3PZ -0.00812 -0.00455 0.00002 0.00018 0.00039 56 8 H 1S -0.02241 -0.03545 -0.00414 -0.00271 -0.00035 57 2S -0.03338 -0.02917 -0.00265 -0.00086 0.00110 58 3PX 0.00074 -0.00103 -0.00008 -0.00022 -0.00014 59 3PY 0.00290 0.00129 -0.00014 -0.00009 -0.00017 60 3PZ 0.00387 0.00278 0.00001 -0.00007 -0.00011 61 9 C 1S 0.00378 0.00069 -0.00013 -0.00016 -0.00020 62 2S -0.00908 -0.00397 -0.00010 0.00016 0.00055 63 2PX 0.01025 0.00592 0.00033 0.00030 -0.00063 64 2PY 0.00352 0.00853 0.00076 0.00063 -0.00058 65 2PZ -0.01309 0.00230 0.00047 0.00079 0.00042 66 3S -0.01803 -0.00973 -0.00061 0.00024 0.00102 67 3PX 0.00597 0.00358 0.00016 0.00012 -0.00030 68 3PY -0.00339 0.00050 0.00042 0.00031 -0.00016 69 3PZ -0.00749 0.00096 0.00039 0.00034 0.00041 70 4XX -0.00110 -0.00106 -0.00004 -0.00006 0.00008 71 4YY -0.00011 -0.00009 0.00001 0.00003 -0.00003 72 4ZZ 0.00171 0.00132 0.00004 0.00002 -0.00010 73 4XY -0.00022 -0.00002 -0.00001 0.00002 -0.00002 74 4XZ 0.00079 0.00103 -0.00002 -0.00006 0.00005 75 4YZ -0.00009 0.00110 -0.00003 0.00001 0.00008 76 10 H 1S 0.00526 -0.00060 0.00014 0.00002 -0.00048 77 2S 0.00726 0.00020 0.00039 0.00012 -0.00070 78 3PX 0.00010 0.00016 0.00001 0.00001 0.00000 79 3PY -0.00003 0.00023 0.00001 0.00001 0.00000 80 3PZ -0.00006 0.00011 0.00001 0.00001 0.00000 81 11 H 1S -0.00397 0.00744 0.00043 0.00063 0.00013 82 2S 0.00786 0.01373 0.00025 0.00037 -0.00026 83 3PX -0.00021 -0.00031 0.00000 0.00000 0.00000 84 3PY -0.00016 -0.00031 -0.00001 0.00000 0.00000 85 3PZ 0.00074 0.00028 -0.00002 -0.00003 -0.00002 86 12 H 1S -0.00144 -0.00343 -0.00017 -0.00015 0.00026 87 2S -0.00307 -0.00439 0.00005 -0.00021 0.00024 88 3PX 0.00029 0.00027 0.00000 0.00001 -0.00002 89 3PY 0.00017 0.00019 0.00000 0.00002 -0.00001 90 3PZ -0.00015 0.00006 0.00002 0.00000 0.00000 91 13 C 1S 0.00317 0.00050 0.00007 -0.00019 -0.00018 92 2S -0.00969 -0.00444 0.00012 0.00014 0.00059 93 2PX -0.00948 -0.00536 0.00019 -0.00024 0.00062 94 2PY 0.00548 0.00870 -0.00070 0.00076 -0.00064 95 2PZ -0.01216 0.00135 -0.00028 0.00081 0.00042 96 3S -0.00413 -0.00269 0.00074 -0.00001 0.00044 97 3PX -0.01261 -0.00707 0.00024 -0.00011 0.00062 98 3PY -0.00867 -0.00289 -0.00049 0.00044 0.00009 99 3PZ -0.00643 0.00164 -0.00024 0.00046 0.00038 100 4XX -0.00091 -0.00091 0.00001 -0.00006 0.00006 101 4YY -0.00034 -0.00017 0.00001 0.00003 -0.00002 102 4ZZ 0.00141 0.00108 -0.00004 0.00002 -0.00008 103 4XY 0.00056 0.00045 -0.00001 0.00000 -0.00001 104 4XZ -0.00062 -0.00065 -0.00001 0.00006 -0.00005 105 4YZ 0.00024 0.00141 0.00003 -0.00001 0.00008 106 14 H 1S -0.00314 0.00697 -0.00029 0.00065 0.00014 107 2S 0.00970 0.01405 -0.00018 0.00033 -0.00032 108 3PX 0.00025 0.00025 0.00000 0.00000 -0.00001 109 3PY -0.00015 -0.00031 0.00001 -0.00001 0.00000 110 3PZ 0.00064 0.00024 0.00001 -0.00003 -0.00002 111 15 H 1S 0.00431 -0.00081 -0.00011 0.00004 -0.00040 112 2S 0.00697 0.00033 -0.00026 0.00019 -0.00064 113 3PX -0.00006 -0.00011 0.00001 -0.00001 0.00000 114 3PY 0.00006 0.00025 -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 -0.00039 0.00054 117 2S -0.01915 -0.01193 0.00003 0.00092 -0.00073 118 2PX -0.00042 -0.00028 -0.00029 -0.00021 0.00028 119 2PY 0.00061 -0.00307 -0.00019 -0.00177 0.00224 120 2PZ -0.04388 -0.06339 0.00021 0.00214 -0.00267 121 3S -0.04405 -0.02392 -0.00003 0.00199 0.00016 122 3PX 0.00212 0.00120 0.00007 -0.00019 0.00007 123 3PY 0.01113 0.00380 -0.00026 -0.00129 0.00078 124 3PZ -0.02747 -0.03506 0.00011 0.00168 -0.00137 125 4XX -0.00221 -0.00135 -0.00002 0.00000 0.00020 126 4YY -0.00486 -0.00309 0.00003 -0.00001 0.00019 127 4ZZ 0.00949 0.00566 -0.00001 -0.00010 -0.00044 128 4XY -0.00030 -0.00014 -0.00016 0.00002 0.00000 129 4XZ 0.00028 0.00053 0.00020 -0.00001 0.00001 130 4YZ 0.00216 0.00420 -0.00001 0.00011 0.00012 131 17 C 1S 0.00062 -0.00047 0.00010 -0.00004 -0.00002 132 2S 0.00028 0.00077 0.00011 -0.00005 0.00005 133 2PX -0.00054 -0.00260 0.00023 -0.00017 0.00024 134 2PY -0.00048 -0.00322 -0.00020 -0.00006 -0.00012 135 2PZ -0.00319 -0.00532 0.00022 -0.00019 0.00040 136 3S -0.00832 -0.00547 -0.00028 -0.00009 0.00036 137 3PX -0.01385 -0.00694 0.00004 0.00008 0.00068 138 3PY -0.00449 -0.00340 -0.00003 -0.00006 0.00013 139 3PZ -0.00135 -0.00395 0.00012 -0.00021 0.00017 140 4XX -0.00032 -0.00042 0.00001 -0.00002 0.00002 141 4YY 0.00034 0.00033 -0.00001 0.00002 -0.00002 142 4ZZ 0.00068 0.00034 0.00000 -0.00001 -0.00003 143 4XY 0.00022 0.00036 0.00001 0.00003 0.00000 144 4XZ -0.00020 0.00027 -0.00004 0.00003 -0.00001 145 4YZ -0.00006 0.00035 0.00001 0.00002 0.00001 146 18 N 1S -0.00016 -0.00028 0.00005 -0.00002 -0.00002 147 2S 0.00112 0.00092 -0.00008 0.00003 0.00001 148 2PX 0.00086 0.00509 0.00017 0.00019 -0.00005 149 2PY -0.00218 -0.00218 -0.00022 -0.00008 -0.00012 150 2PZ -0.00129 -0.00633 0.00042 -0.00031 0.00032 151 3S -0.00841 -0.00500 0.00002 0.00005 0.00051 152 3PX -0.00075 0.00202 0.00016 0.00011 0.00004 153 3PY -0.00347 -0.00263 -0.00010 -0.00004 0.00005 154 3PZ -0.00003 -0.00291 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 0.00006 -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 56 57 58 59 60 56 8 H 1S 0.21227 57 2S 0.12710 0.08875 58 3PX 0.00748 0.00347 0.00042 59 3PY 0.00496 0.00270 0.00017 0.00022 60 3PZ -0.00119 -0.00101 -0.00002 0.00000 0.00010 61 9 C 1S -0.00770 -0.00580 0.00006 -0.00007 0.00015 62 2S 0.01765 0.01647 0.00005 0.00019 -0.00029 63 2PX -0.02428 -0.02976 -0.00040 -0.00002 0.00002 64 2PY -0.02258 -0.03308 0.00002 -0.00015 -0.00030 65 2PZ 0.01283 0.02591 -0.00001 -0.00030 0.00014 66 3S 0.03863 0.02958 0.00040 0.00062 -0.00065 67 3PX -0.01425 -0.01354 -0.00035 -0.00011 0.00016 68 3PY -0.01057 -0.01437 0.00010 -0.00018 -0.00023 69 3PZ 0.00153 0.01029 -0.00015 -0.00040 0.00012 70 4XX 0.00176 0.00226 0.00003 -0.00003 0.00003 71 4YY -0.00111 -0.00081 -0.00002 0.00001 -0.00003 72 4ZZ -0.00207 -0.00258 -0.00001 0.00001 0.00001 73 4XY 0.00010 0.00092 -0.00002 0.00002 -0.00002 74 4XZ 0.00133 0.00097 0.00004 -0.00002 0.00006 75 4YZ 0.00256 0.00266 0.00003 0.00000 0.00006 76 10 H 1S -0.01585 -0.02534 -0.00013 0.00019 -0.00042 77 2S -0.02694 -0.02941 -0.00043 0.00000 -0.00032 78 3PX -0.00045 -0.00035 -0.00001 -0.00001 0.00001 79 3PY -0.00018 0.00009 0.00000 -0.00001 0.00001 80 3PZ -0.00013 -0.00038 0.00000 0.00000 -0.00001 81 11 H 1S 0.00530 0.00710 0.00002 -0.00009 0.00000 82 2S -0.00032 0.00082 -0.00006 0.00002 0.00028 83 3PX -0.00025 -0.00038 0.00000 0.00000 -0.00001 84 3PY -0.00043 -0.00067 0.00000 0.00000 -0.00001 85 3PZ -0.00016 -0.00003 0.00000 0.00001 0.00002 86 12 H 1S 0.00541 0.00577 -0.00007 0.00002 0.00008 87 2S -0.00086 -0.00066 0.00006 -0.00025 0.00013 88 3PX -0.00049 -0.00065 0.00000 0.00000 0.00000 89 3PY 0.00002 -0.00016 -0.00001 0.00001 -0.00001 90 3PZ 0.00015 0.00037 0.00001 -0.00001 0.00001 91 13 C 1S 0.00370 0.00092 0.00031 0.00002 -0.00004 92 2S -0.00747 -0.00270 -0.00029 -0.00049 0.00012 93 2PX -0.00174 -0.00294 0.00058 -0.00071 0.00037 94 2PY 0.01597 0.01187 0.00052 0.00080 -0.00034 95 2PZ -0.00394 -0.00640 -0.00008 -0.00047 0.00009 96 3S -0.02643 -0.01329 -0.00041 -0.00109 0.00038 97 3PX 0.00134 0.00198 0.00027 -0.00044 -0.00011 98 3PY 0.01578 0.01114 0.00037 0.00048 -0.00046 99 3PZ -0.00089 -0.00242 -0.00014 -0.00027 0.00009 100 4XX 0.00075 -0.00001 0.00004 -0.00007 0.00005 101 4YY -0.00095 -0.00061 -0.00004 0.00004 -0.00006 102 4ZZ 0.00070 0.00062 0.00002 0.00007 -0.00001 103 4XY 0.00078 0.00170 -0.00006 0.00006 -0.00005 104 4XZ -0.00042 -0.00102 0.00000 0.00001 -0.00005 105 4YZ -0.00068 -0.00072 0.00001 -0.00013 0.00008 106 14 H 1S -0.00076 -0.00142 0.00004 -0.00022 0.00009 107 2S -0.00266 -0.00337 -0.00001 -0.00006 0.00025 108 3PX -0.00016 -0.00016 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 0.00336 0.00658 -0.00001 0.00061 -0.00031 112 2S 0.00277 0.00501 -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 -0.00003 0.00005 0.00000 0.00000 0.00000 116 16 N 1S 0.00702 0.00611 -0.00005 -0.00034 0.00049 117 2S -0.01908 -0.01484 -0.00022 0.00045 -0.00089 118 2PX 0.02271 0.04083 -0.00016 0.00025 -0.00014 119 2PY 0.02938 0.03546 0.00030 -0.00159 0.00198 120 2PZ -0.02229 -0.02783 0.00006 0.00189 -0.00320 121 3S -0.03219 -0.02292 -0.00111 0.00002 -0.00123 122 3PX 0.00465 0.01783 -0.00018 -0.00010 0.00006 123 3PY 0.02202 0.01994 0.00053 -0.00067 0.00138 124 3PZ -0.02007 -0.01940 -0.00049 0.00091 -0.00186 125 4XX 0.00153 0.00255 -0.00007 -0.00006 0.00000 126 4YY 0.00248 0.00135 0.00016 -0.00009 -0.00008 127 4ZZ -0.00216 -0.00298 0.00001 0.00016 0.00013 128 4XY 0.00601 0.00452 0.00009 0.00019 -0.00008 129 4XZ -0.00535 -0.00275 -0.00011 -0.00020 0.00003 130 4YZ -0.00313 -0.00054 -0.00027 -0.00012 0.00013 131 17 C 1S 0.00056 0.00107 0.00031 0.00000 0.00001 132 2S -0.00531 -0.00528 -0.00073 0.00005 -0.00009 133 2PX -0.00295 0.01677 -0.00098 0.00033 -0.00054 134 2PY 0.00552 -0.02304 0.00120 -0.00080 0.00102 135 2PZ -0.00534 0.01513 -0.00082 0.00055 -0.00012 136 3S 0.01717 0.01111 -0.00022 0.00041 -0.00044 137 3PX 0.00568 0.01446 -0.00042 0.00015 -0.00061 138 3PY 0.00259 -0.01360 0.00073 -0.00058 0.00054 139 3PZ -0.00073 0.01005 -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 -0.00005 142 4ZZ 0.00001 -0.00021 0.00003 0.00000 0.00002 143 4XY -0.00109 0.00061 -0.00008 0.00002 -0.00003 144 4XZ 0.00105 -0.00033 0.00006 -0.00001 0.00001 145 4YZ -0.00056 -0.00090 0.00001 -0.00005 0.00001 146 18 N 1S 0.00149 -0.00512 -0.00009 -0.00008 -0.00001 147 2S -0.00379 0.00981 0.00016 0.00015 0.00003 148 2PX -0.00663 0.00025 -0.00118 0.00044 -0.00065 149 2PY 0.00663 -0.03254 0.00132 -0.00086 0.00106 150 2PZ -0.01000 0.01479 -0.00102 0.00059 -0.00018 151 3S -0.00377 0.01795 0.00033 -0.00008 -0.00007 152 3PX -0.00523 -0.00051 -0.00063 0.00013 -0.00033 153 3PY 0.00408 -0.01680 0.00071 -0.00051 0.00054 154 3PZ -0.00662 0.00725 -0.00059 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 -0.00016 0.00000 -0.00001 0.00001 158 4XY 0.00005 -0.00215 0.00005 -0.00004 0.00005 159 4XZ -0.00046 0.00113 -0.00006 0.00004 -0.00001 160 4YZ -0.00055 0.00036 -0.00004 0.00001 0.00000 61 62 63 64 65 61 9 C 1S 2.05267 62 2S -0.05894 0.31601 63 2PX -0.01596 0.02601 0.33365 64 2PY -0.00857 0.01401 -0.06176 0.40533 65 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.43938 66 3S -0.17834 0.28702 0.07214 0.03847 0.00001 67 3PX -0.00059 0.00626 0.11052 -0.05324 -0.00001 68 3PY -0.00146 0.00419 -0.05267 0.17303 -0.00001 69 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.20098 70 4XX -0.01393 -0.00829 -0.00955 -0.01737 0.00000 71 4YY -0.01397 -0.00784 0.00397 -0.00443 0.00001 72 4ZZ -0.01396 -0.00775 0.00072 0.01934 -0.00001 73 4XY 0.00014 -0.00059 -0.02147 0.00193 -0.00001 74 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00190 75 4YZ 0.00000 0.00000 -0.00001 0.00001 0.02086 76 10 H 1S -0.05838 0.11415 0.00152 0.15105 -0.22692 77 2S -0.01055 0.03005 -0.00059 0.10873 -0.16507 78 3PX -0.00011 -0.00007 0.00529 -0.00276 0.00212 79 3PY 0.00313 -0.00581 -0.00161 0.00164 0.00764 80 3PZ -0.00482 0.00881 0.00032 0.00681 -0.00253 81 11 H 1S -0.05838 0.11415 0.00143 0.15110 0.22689 82 2S -0.01055 0.03005 -0.00065 0.10876 0.16504 83 3PX -0.00011 -0.00007 0.00529 -0.00276 -0.00212 84 3PY 0.00313 -0.00581 -0.00161 0.00164 -0.00764 85 3PZ 0.00481 -0.00881 -0.00032 -0.00681 -0.00253 86 12 H 1S -0.05885 0.11492 0.19601 -0.18956 0.00006 87 2S -0.01164 0.03140 0.13890 -0.13628 0.00004 88 3PX 0.00401 -0.00755 -0.00414 0.00733 0.00000 89 3PY -0.00414 0.00741 0.00526 0.00074 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00753 91 13 C 1S -0.00373 0.00744 -0.01401 0.00520 0.00000 92 2S 0.00649 -0.01430 0.02767 -0.01000 0.00000 93 2PX 0.01020 -0.02339 0.04608 -0.00353 0.00001 94 2PY 0.00099 -0.00213 -0.01900 -0.00907 -0.00001 95 2PZ 0.00000 -0.00001 0.00002 -0.00001 -0.02546 96 3S 0.01302 -0.03411 0.09094 -0.05854 0.00003 97 3PX 0.01078 -0.00856 0.01069 0.01157 -0.00001 98 3PY 0.00206 0.00096 -0.02492 0.01010 -0.00002 99 3PZ 0.00000 -0.00001 0.00002 -0.00001 -0.02571 100 4XX -0.00156 0.00332 -0.01084 -0.00132 0.00000 101 4YY 0.00049 -0.00139 0.00604 0.00246 0.00000 102 4ZZ -0.00001 -0.00020 0.00093 -0.00051 0.00000 103 4XY -0.00108 0.00220 -0.00332 0.00072 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00078 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00064 106 14 H 1S 0.00387 -0.00857 0.01398 -0.00413 -0.00805 107 2S 0.00086 -0.00372 0.00776 0.00510 0.00714 108 3PX -0.00025 -0.00005 0.00078 0.00066 0.00105 109 3PY -0.00022 0.00032 -0.00048 0.00018 0.00031 110 3PZ -0.00019 0.00055 -0.00069 0.00037 0.00029 111 15 H 1S 0.00387 -0.00856 0.01396 -0.00413 0.00806 112 2S 0.00086 -0.00372 0.00775 0.00509 -0.00713 113 3PX -0.00025 -0.00005 0.00078 0.00066 -0.00105 114 3PY -0.00022 0.00032 -0.00048 0.00018 -0.00031 115 3PZ 0.00019 -0.00055 0.00069 -0.00037 0.00029 116 16 N 1S 0.00669 -0.01116 0.04525 0.02552 0.00001 117 2S -0.00944 0.01485 -0.09944 -0.05629 -0.00001 118 2PX -0.04875 0.09952 -0.25414 -0.14901 -0.00003 119 2PY -0.02861 0.05869 -0.15072 -0.08344 -0.00002 120 2PZ -0.00001 0.00001 -0.00003 -0.00002 0.00166 121 3S 0.00301 -0.00868 -0.13913 -0.07471 -0.00002 122 3PX -0.01793 0.03913 -0.14674 -0.09576 -0.00002 123 3PY -0.01233 0.02674 -0.09898 -0.04076 -0.00001 124 3PZ 0.00000 0.00001 -0.00002 -0.00001 0.01517 125 4XX -0.00451 0.00788 0.00332 -0.01094 0.00000 126 4YY 0.00017 -0.00065 -0.00234 0.00912 0.00000 127 4ZZ 0.00285 -0.00558 0.00509 0.00497 0.00000 128 4XY -0.00494 0.00906 -0.01004 0.00331 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.01096 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00873 131 17 C 1S 0.00211 -0.00675 0.01183 0.00004 0.00000 132 2S -0.00459 0.01130 -0.02362 -0.00040 0.00000 133 2PX -0.00738 0.01499 -0.03515 -0.00479 -0.00001 134 2PY -0.00367 0.00639 -0.01133 0.00411 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00163 136 3S -0.00755 0.02403 -0.06500 0.01176 -0.00002 137 3PX -0.00052 0.01531 -0.04027 0.01691 -0.00002 138 3PY 0.00301 0.00213 -0.01117 0.01321 -0.00001 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00188 140 4XX 0.00014 -0.00033 0.00193 0.00032 0.00000 141 4YY 0.00003 -0.00039 -0.00098 -0.00033 0.00000 142 4ZZ 0.00008 -0.00059 0.00034 -0.00018 0.00000 143 4XY 0.00012 0.00000 -0.00155 -0.00021 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00113 145 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00062 146 18 N 1S -0.00062 0.00052 -0.00222 -0.00064 0.00000 147 2S 0.00102 -0.00185 0.00696 0.00037 0.00000 148 2PX 0.00302 -0.00394 0.00198 -0.00191 0.00000 149 2PY 0.00196 -0.00365 0.02398 0.00686 0.00001 150 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00911 151 3S 0.00386 0.00432 -0.01063 0.01428 -0.00002 152 3PX 0.00299 -0.00229 -0.00155 0.00208 0.00000 153 3PY 0.00062 -0.00010 0.01296 0.00507 0.00000 154 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00632 155 4XX 0.00003 -0.00022 0.00001 -0.00065 0.00000 156 4YY -0.00025 0.00000 0.00089 0.00008 0.00000 157 4ZZ -0.00025 0.00007 -0.00017 -0.00037 0.00000 158 4XY 0.00013 -0.00024 0.00138 0.00050 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00050 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 66 67 68 69 70 66 3S 0.29873 67 3PX 0.01227 0.04222 68 3PY 0.00712 -0.03029 0.07770 69 3PZ 0.00000 -0.00001 0.00000 0.09332 70 4XX -0.01040 -0.00098 -0.00647 0.00000 0.00182 71 4YY -0.00598 0.00148 -0.00188 0.00000 0.00018 72 4ZZ -0.00396 -0.00153 0.00786 0.00000 -0.00076 73 4XY -0.00468 -0.00669 0.00293 0.00000 0.00059 74 4XZ 0.00000 0.00000 0.00000 -0.00052 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00970 0.00000 76 10 H 1S 0.11683 -0.01252 0.06294 -0.10421 -0.00967 77 2S 0.03309 -0.00866 0.04576 -0.07563 -0.00616 78 3PX 0.00057 0.00191 -0.00157 0.00095 -0.00005 79 3PY -0.00536 -0.00065 0.00081 0.00351 0.00008 80 3PZ 0.00865 -0.00047 0.00284 -0.00117 -0.00049 81 11 H 1S 0.11683 -0.01256 0.06296 0.10419 -0.00967 82 2S 0.03309 -0.00869 0.04578 0.07561 -0.00616 83 3PX 0.00058 0.00191 -0.00157 -0.00095 -0.00005 84 3PY -0.00536 -0.00065 0.00080 -0.00351 0.00008 85 3PZ -0.00865 0.00048 -0.00284 -0.00117 0.00049 86 12 H 1S 0.11927 0.07779 -0.09475 0.00002 0.00043 87 2S 0.03593 0.05631 -0.06759 0.00002 0.00190 88 3PX -0.00683 -0.00191 0.00335 0.00000 -0.00007 89 3PY 0.00768 0.00161 -0.00012 0.00000 -0.00036 90 3PZ 0.00000 0.00000 0.00000 0.00348 0.00000 91 13 C 1S 0.01145 -0.00678 0.00604 0.00000 -0.00117 92 2S -0.01961 0.01272 -0.00990 0.00000 0.00242 93 2PX -0.04743 0.02846 -0.00252 0.00000 0.00708 94 2PY -0.01917 -0.01099 0.00637 -0.00001 -0.00366 95 2PZ 0.00000 0.00000 0.00000 -0.02264 0.00000 96 3S -0.02346 0.02854 -0.03323 0.00001 0.00044 97 3PX -0.01807 0.00618 0.00468 0.00000 0.00151 98 3PY -0.00846 -0.00926 0.00983 -0.00001 -0.00075 99 3PZ 0.00000 0.00001 0.00000 -0.01680 0.00000 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 0.00000 -0.00068 104 4XZ 0.00000 0.00000 0.00000 -0.00018 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00021 0.00000 106 14 H 1S -0.01635 0.00438 -0.00092 -0.00863 -0.00064 107 2S -0.00768 0.00153 0.00308 0.00049 -0.00137 108 3PX -0.00031 0.00037 0.00025 0.00046 0.00005 109 3PY 0.00044 -0.00027 0.00021 0.00033 -0.00007 110 3PZ 0.00105 -0.00029 0.00013 0.00019 -0.00002 111 15 H 1S -0.01635 0.00438 -0.00091 0.00863 -0.00064 112 2S -0.00768 0.00153 0.00307 -0.00049 -0.00137 113 3PX -0.00031 0.00037 0.00025 -0.00046 0.00005 114 3PY 0.00044 -0.00027 0.00021 -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 0.00000 -0.00495 117 2S -0.05726 -0.00301 -0.00168 0.00000 0.01170 118 2PX 0.04354 -0.07949 -0.03699 -0.00001 0.00693 119 2PY 0.02610 -0.03523 -0.03730 0.00000 0.01686 120 2PZ 0.00000 -0.00001 0.00000 -0.01676 0.00000 121 3S -0.09577 -0.00660 -0.00220 0.00000 0.01596 122 3PX 0.00298 -0.04436 -0.02479 0.00000 0.00480 123 3PY 0.00615 -0.02372 -0.01757 0.00000 0.01002 124 3PZ 0.00000 -0.00001 0.00000 -0.00386 0.00000 125 4XX 0.00909 0.00133 -0.00561 0.00000 0.00029 126 4YY 0.00036 -0.00202 0.00423 0.00000 -0.00029 127 4ZZ -0.00465 0.00119 0.00155 0.00000 -0.00067 128 4XY 0.00933 -0.00421 0.00209 0.00000 -0.00027 129 4XZ 0.00000 0.00000 0.00000 0.00571 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00421 0.00000 131 17 C 1S -0.00177 0.00001 0.00233 0.00000 0.00068 132 2S 0.00918 -0.00414 -0.00380 0.00000 -0.00129 133 2PX 0.04442 -0.02651 -0.00716 -0.00001 -0.00175 134 2PY 0.01101 -0.00202 0.00591 0.00000 -0.00045 135 2PZ -0.00001 0.00000 0.00000 0.00464 0.00000 136 3S 0.02743 -0.02371 0.00480 -0.00001 -0.00089 137 3PX 0.00929 -0.01424 0.00757 -0.00001 -0.00010 138 3PY -0.00665 0.00151 0.00889 0.00000 0.00045 139 3PZ 0.00000 0.00000 0.00000 0.00379 0.00000 140 4XX 0.00000 0.00098 -0.00006 0.00000 0.00014 141 4YY -0.00013 -0.00100 0.00003 0.00000 -0.00009 142 4ZZ -0.00049 -0.00011 0.00012 0.00000 0.00005 143 4XY -0.00040 -0.00070 -0.00010 0.00000 -0.00011 144 4XZ 0.00000 0.00000 0.00000 -0.00110 0.00000 145 4YZ 0.00000 0.00000 0.00000 -0.00053 0.00000 146 18 N 1S 0.00374 -0.00253 -0.00083 0.00000 -0.00002 147 2S -0.00756 0.00570 0.00133 0.00000 0.00003 148 2PX -0.02351 0.00745 -0.00385 0.00000 -0.00001 149 2PY -0.01988 0.02225 0.00556 0.00001 0.00119 150 2PZ 0.00000 0.00000 0.00000 0.01064 0.00000 151 3S -0.00324 -0.00175 0.00919 -0.00001 0.00020 152 3PX -0.01330 0.00260 -0.00037 0.00000 -0.00003 153 3PY -0.00818 0.01177 0.00333 0.00000 0.00070 154 3PZ 0.00000 0.00000 0.00000 0.00653 0.00000 155 4XX -0.00090 0.00013 -0.00071 0.00000 -0.00004 156 4YY 0.00011 0.00061 0.00023 0.00000 0.00002 157 4ZZ 0.00103 -0.00050 -0.00018 0.00000 -0.00002 158 4XY -0.00181 0.00153 0.00035 0.00000 0.00004 159 4XZ 0.00000 0.00000 0.00000 0.00060 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00028 0.00000 71 72 73 74 75 71 4YY 0.00056 72 4ZZ 0.00020 0.00136 73 4XY -0.00011 -0.00015 0.00163 74 4XZ 0.00000 0.00000 0.00000 0.00025 75 4YZ 0.00000 0.00000 0.00000 0.00012 0.00121 76 10 H 1S -0.00364 0.00485 -0.00022 0.00049 -0.01127 77 2S -0.00128 0.00486 0.00009 -0.00005 -0.00869 78 3PX 0.00008 -0.00007 -0.00033 -0.00001 0.00011 79 3PY 0.00010 0.00021 0.00007 -0.00003 0.00037 80 3PZ -0.00025 0.00012 -0.00002 0.00001 -0.00012 81 11 H 1S -0.00364 0.00484 -0.00022 -0.00049 0.01127 82 2S -0.00127 0.00485 0.00009 0.00004 0.00869 83 3PX 0.00008 -0.00007 -0.00033 0.00001 -0.00011 84 3PY 0.00010 0.00021 0.00007 0.00003 -0.00037 85 3PZ 0.00025 -0.00012 0.00002 0.00001 -0.00012 86 12 H 1S 0.00090 -0.01005 -0.01185 0.00000 0.00000 87 2S 0.00147 -0.00619 -0.00890 0.00000 0.00000 88 3PX 0.00006 0.00051 0.00021 0.00000 0.00000 89 3PY -0.00011 -0.00008 -0.00031 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00036 91 13 C 1S 0.00009 0.00018 0.00156 0.00000 0.00000 92 2S -0.00038 -0.00066 -0.00356 0.00000 0.00000 93 2PX -0.00271 -0.00135 -0.00660 0.00000 0.00000 94 2PY 0.00333 -0.00006 0.00225 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00053 0.00066 96 3S 0.00217 -0.00120 -0.00711 0.00000 0.00000 97 3PX -0.00083 0.00014 -0.00261 0.00000 0.00000 98 3PY 0.00080 0.00010 0.00193 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 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 0.00119 0.00005 -0.00122 0.00016 0.00094 107 2S 0.00100 0.00062 -0.00018 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 0.00119 0.00005 -0.00122 -0.00016 -0.00094 112 2S 0.00100 0.00062 -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 0.00031 0.00307 -0.00547 0.00000 0.00000 117 2S -0.00016 -0.00638 0.01235 0.00000 0.00000 118 2PX -0.00010 -0.01162 0.02021 0.00000 0.00000 119 2PY -0.01023 -0.00952 0.00238 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 -0.01117 -0.00971 121 3S 0.00013 -0.00793 0.01655 0.00000 0.00000 122 3PX 0.00051 -0.00675 0.01161 0.00000 0.00000 123 3PY -0.00615 -0.00506 0.00210 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 -0.00677 -0.00498 125 4XX -0.00020 -0.00070 -0.00038 0.00000 0.00000 126 4YY -0.00012 0.00037 -0.00014 0.00000 0.00000 127 4ZZ 0.00029 0.00063 -0.00019 0.00000 0.00000 128 4XY -0.00022 -0.00012 0.00078 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00040 130 4YZ 0.00000 0.00000 0.00000 0.00022 0.00074 131 17 C 1S -0.00034 -0.00028 -0.00095 0.00000 0.00000 132 2S 0.00035 0.00030 0.00211 0.00000 0.00000 133 2PX 0.00037 0.00010 0.00351 0.00000 0.00000 134 2PY -0.00105 -0.00048 0.00149 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00022 -0.00021 136 3S -0.00060 -0.00010 0.00478 0.00000 0.00000 137 3PX -0.00051 0.00018 0.00214 0.00000 0.00000 138 3PY -0.00107 -0.00002 0.00037 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00016 -0.00022 140 4XX -0.00013 -0.00001 -0.00018 0.00000 0.00000 141 4YY 0.00013 0.00002 0.00012 0.00000 0.00000 142 4ZZ -0.00001 -0.00002 -0.00002 0.00000 0.00000 143 4XY 0.00012 0.00003 0.00015 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00005 145 4YZ 0.00000 0.00000 0.00000 0.00001 0.00003 146 18 N 1S -0.00010 -0.00018 0.00018 0.00000 0.00000 147 2S 0.00025 0.00037 -0.00047 0.00000 0.00000 148 2PX 0.00111 0.00037 -0.00074 0.00000 0.00000 149 2PY -0.00143 -0.00036 -0.00231 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00013 -0.00049 151 3S -0.00042 0.00054 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 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00004 -0.00026 155 4XX 0.00012 0.00003 -0.00002 0.00000 0.00000 156 4YY -0.00008 -0.00004 -0.00004 0.00000 0.00000 157 4ZZ -0.00001 -0.00002 0.00005 0.00000 0.00000 158 4XY -0.00005 0.00000 -0.00013 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00002 160 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 76 77 78 79 80 76 10 H 1S 0.21387 77 2S 0.13821 0.09941 78 3PX -0.00192 -0.00140 0.00011 79 3PY -0.00544 -0.00299 0.00001 0.00025 80 3PZ 0.00688 0.00351 -0.00005 -0.00018 0.00037 81 11 H 1S -0.02273 -0.03609 0.00030 0.00247 0.00428 82 2S -0.03609 -0.03172 0.00028 0.00279 0.00164 83 3PX 0.00030 0.00028 0.00008 -0.00006 -0.00002 84 3PY 0.00247 0.00279 -0.00006 -0.00001 -0.00009 85 3PZ -0.00428 -0.00164 0.00003 0.00009 -0.00034 86 12 H 1S -0.02164 -0.03525 0.00368 -0.00347 0.00045 87 2S -0.03405 -0.03038 0.00270 -0.00153 -0.00108 88 3PX -0.00011 0.00122 -0.00009 0.00018 -0.00010 89 3PY 0.00309 0.00104 0.00007 -0.00015 0.00023 90 3PZ -0.00390 -0.00283 0.00004 0.00013 -0.00004 91 13 C 1S 0.00474 0.00124 -0.00009 -0.00018 0.00020 92 2S -0.00915 -0.00436 0.00031 0.00029 -0.00044 93 2PX -0.01356 -0.00853 0.00074 0.00024 -0.00056 94 2PY 0.00010 0.00500 -0.00091 0.00024 -0.00023 95 2PZ 0.00904 -0.00325 0.00079 -0.00059 0.00031 96 3S -0.02905 -0.01416 0.00152 0.00026 -0.00167 97 3PX -0.00049 0.00004 0.00004 0.00025 -0.00003 98 3PY 0.00424 0.00386 -0.00067 0.00020 0.00018 99 3PZ 0.01058 0.00218 0.00033 -0.00052 0.00023 100 4XX -0.00011 -0.00106 -0.00013 -0.00005 0.00005 101 4YY 0.00070 0.00090 0.00009 0.00002 0.00002 102 4ZZ 0.00011 0.00042 -0.00002 0.00001 -0.00002 103 4XY 0.00140 0.00087 -0.00008 -0.00001 0.00005 104 4XZ -0.00007 -0.00002 0.00002 0.00001 0.00000 105 4YZ -0.00099 -0.00160 0.00006 0.00001 0.00001 106 14 H 1S -0.00152 -0.00359 0.00037 0.00002 -0.00012 107 2S -0.00406 -0.00506 0.00029 0.00022 0.00002 108 3PX -0.00035 -0.00029 0.00002 0.00002 0.00001 109 3PY 0.00014 0.00024 -0.00002 0.00000 0.00000 110 3PZ 0.00014 -0.00002 0.00000 -0.00001 0.00002 111 15 H 1S -0.00386 0.00661 -0.00053 0.00042 -0.00039 112 2S 0.00893 0.01419 -0.00051 0.00002 -0.00004 113 3PX 0.00074 0.00056 0.00000 -0.00002 0.00002 114 3PY 0.00028 -0.00003 0.00001 -0.00001 0.00002 115 3PZ -0.00040 -0.00008 -0.00001 0.00002 -0.00002 116 16 N 1S 0.00727 0.00503 0.00056 0.00033 -0.00002 117 2S -0.01925 -0.01208 -0.00102 -0.00040 -0.00028 118 2PX -0.02531 -0.03329 -0.00360 -0.00175 -0.00019 119 2PY -0.02817 -0.04205 -0.00173 -0.00120 -0.00022 120 2PZ 0.02197 0.03428 -0.00021 -0.00027 -0.00012 121 3S -0.03639 -0.02065 -0.00134 0.00005 -0.00115 122 3PX -0.02439 -0.02257 -0.00204 -0.00071 -0.00077 123 3PY -0.01668 -0.02337 -0.00121 -0.00054 -0.00025 124 3PZ 0.00557 0.01431 0.00001 0.00009 -0.00014 125 4XX -0.00138 -0.00281 0.00010 -0.00020 0.00004 126 4YY 0.00280 0.00167 -0.00008 0.00007 0.00013 127 4ZZ 0.00058 0.00215 0.00003 0.00009 -0.00008 128 4XY 0.00409 0.00123 -0.00019 -0.00013 0.00028 129 4XZ -0.00545 -0.00344 0.00004 0.00020 -0.00006 130 4YZ -0.00523 -0.00460 0.00008 0.00016 -0.00004 131 17 C 1S -0.00217 -0.00098 0.00026 -0.00001 -0.00014 132 2S 0.00355 0.00146 -0.00040 -0.00004 0.00023 133 2PX 0.00455 0.00108 -0.00036 -0.00018 0.00024 134 2PY 0.00207 -0.00266 0.00005 -0.00021 0.00029 135 2PZ -0.00040 0.00492 -0.00024 0.00005 0.00000 136 3S 0.01045 0.00262 -0.00104 -0.00014 0.00071 137 3PX 0.00976 0.00439 -0.00079 0.00002 0.00059 138 3PY 0.00336 0.00021 -0.00016 0.00001 0.00027 139 3PZ -0.00040 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 0.00007 0.00030 -0.00004 0.00001 -0.00001 144 4XZ 0.00038 -0.00035 0.00004 -0.00003 0.00001 145 4YZ 0.00019 -0.00021 0.00002 -0.00001 0.00001 146 18 N 1S -0.00010 0.00000 -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 -0.00137 -0.00322 0.00043 -0.00005 0.00013 150 2PZ -0.00289 0.00611 -0.00041 0.00021 -0.00008 151 3S 0.00570 0.00195 -0.00022 0.00003 0.00024 152 3PX 0.00028 0.00257 -0.00022 0.00016 -0.00005 153 3PY 0.00021 -0.00163 0.00024 -0.00005 0.00014 154 3PZ -0.00215 0.00305 -0.00022 0.00014 -0.00005 155 4XX -0.00017 0.00025 -0.00002 0.00002 -0.00002 156 4YY -0.00008 -0.00025 0.00003 -0.00001 0.00001 157 4ZZ -0.00008 -0.00010 0.00001 -0.00001 0.00000 158 4XY -0.00002 -0.00004 0.00002 0.00000 0.00001 159 4XZ -0.00018 0.00034 -0.00002 0.00001 0.00000 160 4YZ -0.00005 0.00021 -0.00001 0.00000 0.00000 81 82 83 84 85 81 11 H 1S 0.21387 82 2S 0.13821 0.09941 83 3PX -0.00192 -0.00140 0.00011 84 3PY -0.00545 -0.00299 0.00001 0.00025 85 3PZ -0.00688 -0.00350 0.00005 0.00018 0.00037 86 12 H 1S -0.02164 -0.03525 0.00368 -0.00347 -0.00045 87 2S -0.03404 -0.03038 0.00270 -0.00153 0.00108 88 3PX -0.00011 0.00122 -0.00009 0.00018 0.00010 89 3PY 0.00309 0.00104 0.00007 -0.00015 -0.00023 90 3PZ 0.00390 0.00283 -0.00004 -0.00013 -0.00004 91 13 C 1S 0.00474 0.00124 -0.00009 -0.00018 -0.00020 92 2S -0.00915 -0.00436 0.00031 0.00029 0.00044 93 2PX -0.01356 -0.00853 0.00074 0.00024 0.00056 94 2PY 0.00009 0.00500 -0.00091 0.00025 0.00023 95 2PZ -0.00905 0.00324 -0.00079 0.00059 0.00031 96 3S -0.02904 -0.01415 0.00152 0.00026 0.00167 97 3PX -0.00050 0.00003 0.00004 0.00025 0.00003 98 3PY 0.00422 0.00385 -0.00067 0.00020 -0.00018 99 3PZ -0.01059 -0.00218 -0.00033 0.00052 0.00023 100 4XX -0.00011 -0.00106 -0.00013 -0.00005 -0.00005 101 4YY 0.00070 0.00090 0.00009 0.00002 -0.00002 102 4ZZ 0.00010 0.00042 -0.00002 0.00001 0.00002 103 4XY 0.00140 0.00087 -0.00008 -0.00001 -0.00005 104 4XZ 0.00007 0.00002 -0.00002 -0.00001 0.00000 105 4YZ 0.00099 0.00160 -0.00006 -0.00001 0.00001 106 14 H 1S -0.00386 0.00661 -0.00053 0.00042 0.00039 107 2S 0.00894 0.01420 -0.00051 0.00002 0.00004 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 -0.00152 -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 -0.00014 0.00002 0.00000 0.00001 0.00002 116 16 N 1S 0.00727 0.00503 0.00056 0.00033 0.00002 117 2S -0.01925 -0.01208 -0.00102 -0.00040 0.00028 118 2PX -0.02530 -0.03328 -0.00360 -0.00175 0.00019 119 2PY -0.02817 -0.04205 -0.00173 -0.00120 0.00022 120 2PZ -0.02197 -0.03428 0.00021 0.00027 -0.00012 121 3S -0.03640 -0.02065 -0.00134 0.00005 0.00115 122 3PX -0.02438 -0.02256 -0.00204 -0.00071 0.00077 123 3PY -0.01668 -0.02337 -0.00121 -0.00054 0.00025 124 3PZ -0.00557 -0.01431 -0.00001 -0.00009 -0.00014 125 4XX -0.00138 -0.00282 0.00010 -0.00020 -0.00004 126 4YY 0.00280 0.00167 -0.00008 0.00007 -0.00013 127 4ZZ 0.00058 0.00216 0.00003 0.00009 0.00008 128 4XY 0.00409 0.00123 -0.00019 -0.00013 -0.00028 129 4XZ 0.00545 0.00344 -0.00004 -0.00020 -0.00006 130 4YZ 0.00523 0.00460 -0.00008 -0.00016 -0.00004 131 17 C 1S -0.00217 -0.00098 0.00026 -0.00001 0.00014 132 2S 0.00356 0.00146 -0.00040 -0.00004 -0.00023 133 2PX 0.00455 0.00109 -0.00036 -0.00018 -0.00024 134 2PY 0.00207 -0.00266 0.00005 -0.00021 -0.00029 135 2PZ 0.00040 -0.00492 0.00024 -0.00005 0.00000 136 3S 0.01045 0.00262 -0.00104 -0.00014 -0.00071 137 3PX 0.00975 0.00438 -0.00079 0.00002 -0.00059 138 3PY 0.00336 0.00020 -0.00016 0.00001 -0.00027 139 3PZ 0.00039 -0.00341 0.00021 -0.00005 -0.00002 140 4XX -0.00014 -0.00030 0.00005 -0.00001 0.00000 141 4YY -0.00006 0.00024 -0.00003 0.00001 0.00002 142 4ZZ -0.00025 -0.00007 0.00001 0.00000 0.00002 143 4XY 0.00007 0.00030 -0.00004 0.00001 0.00001 144 4XZ -0.00038 0.00035 -0.00004 0.00003 0.00001 145 4YZ -0.00019 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 -0.00018 0.00009 0.00002 0.00010 148 2PX -0.00121 0.00353 -0.00031 0.00025 0.00016 149 2PY -0.00137 -0.00322 0.00043 -0.00005 -0.00013 150 2PZ 0.00290 -0.00611 0.00041 -0.00021 -0.00008 151 3S 0.00569 0.00193 -0.00022 0.00003 -0.00024 152 3PX 0.00027 0.00257 -0.00022 0.00016 0.00004 153 3PY 0.00021 -0.00164 0.00024 -0.00005 -0.00014 154 3PZ 0.00216 -0.00305 0.00022 -0.00014 -0.00005 155 4XX -0.00017 0.00025 -0.00002 0.00002 0.00002 156 4YY -0.00007 -0.00025 0.00003 -0.00001 -0.00001 157 4ZZ -0.00008 -0.00010 0.00001 -0.00001 0.00000 158 4XY -0.00002 -0.00004 0.00002 0.00000 -0.00001 159 4XZ 0.00018 -0.00034 0.00002 -0.00001 0.00000 160 4YZ 0.00005 -0.00021 0.00001 0.00000 0.00000 86 87 88 89 90 86 12 H 1S 0.21330 87 2S 0.13582 0.09541 88 3PX -0.00763 -0.00425 0.00035 89 3PY 0.00480 0.00222 -0.00020 0.00025 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 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 0.03083 0.04426 0.00006 0.00011 0.00000 94 2PY -0.01333 -0.01251 0.00029 -0.00027 0.00000 95 2PZ 0.00001 0.00001 0.00000 0.00000 -0.00043 96 3S 0.05891 0.05274 -0.00119 0.00009 0.00000 97 3PX 0.00303 0.01076 0.00028 -0.00019 0.00000 98 3PY -0.01780 -0.01361 0.00046 -0.00026 0.00000 99 3PZ 0.00001 0.00001 0.00000 0.00000 -0.00045 100 4XX -0.00331 -0.00289 -0.00003 -0.00009 0.00000 101 4YY 0.00145 0.00133 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 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 106 14 H 1S 0.00538 0.00673 0.00004 -0.00003 -0.00011 107 2S -0.00129 -0.00118 0.00019 0.00010 0.00017 108 3PX 0.00028 0.00044 0.00001 0.00001 0.00002 109 3PY -0.00033 -0.00042 0.00000 0.00000 0.00001 110 3PZ -0.00036 -0.00050 0.00000 0.00001 0.00000 111 15 H 1S 0.00537 0.00672 0.00004 -0.00003 0.00011 112 2S -0.00130 -0.00119 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 0.00050 0.00000 -0.00001 0.00000 116 16 N 1S 0.00787 0.00571 0.00057 0.00031 0.00000 117 2S -0.02047 -0.01359 -0.00076 -0.00082 0.00000 118 2PX -0.04041 -0.05886 -0.00312 -0.00207 0.00000 119 2PY 0.00275 0.00740 -0.00213 -0.00143 0.00000 120 2PZ -0.00001 -0.00001 0.00000 0.00000 -0.00037 121 3S -0.04090 -0.02429 -0.00019 -0.00177 0.00000 122 3PX -0.02554 -0.03165 -0.00157 -0.00169 0.00000 123 3PY -0.00967 -0.00286 -0.00080 -0.00108 0.00000 124 3PZ -0.00001 -0.00001 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 -0.00142 0.00021 -0.00001 0.00000 128 4XY -0.00367 -0.00511 -0.00006 0.00010 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00021 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00014 131 17 C 1S 0.00512 0.00858 0.00010 0.00019 0.00000 132 2S -0.01073 -0.01619 -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 0.00000 0.00000 0.00000 0.00000 0.00014 136 3S -0.03172 -0.03398 0.00012 -0.00048 0.00000 137 3PX -0.02129 -0.01929 0.00020 -0.00043 0.00000 138 3PY -0.00847 -0.00402 0.00028 0.00000 0.00000 139 3PZ 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00003 145 4YZ 0.00000 0.00000 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 0.00087 0.00141 0.00012 -0.00035 0.00000 149 2PY 0.01190 0.01521 0.00012 0.00054 0.00000 150 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00028 151 3S -0.00860 -0.00638 0.00016 -0.00020 0.00000 152 3PX -0.00194 -0.00050 0.00012 -0.00024 0.00000 153 3PY 0.00687 0.00853 0.00003 0.00032 0.00000 154 3PZ 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00002 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 91 92 93 94 95 91 13 C 1S 2.05186 92 2S -0.05689 0.31760 93 2PX 0.00117 -0.00168 0.34115 94 2PY -0.01737 0.02699 0.04067 0.37949 95 2PZ 0.00000 -0.00001 -0.00001 0.00002 0.45683 96 3S -0.19716 0.29483 -0.03390 0.06503 -0.00001 97 3PX 0.00267 0.00540 0.12723 0.04263 -0.00001 98 3PY 0.00161 0.00832 0.03164 0.13948 0.00001 99 3PZ 0.00000 0.00000 -0.00001 0.00002 0.21935 100 4XX -0.01404 -0.00717 -0.00689 -0.01649 0.00000 101 4YY -0.01361 -0.00796 0.00596 -0.00669 0.00001 102 4ZZ -0.01357 -0.00763 0.00361 0.01852 -0.00001 103 4XY 0.00009 0.00020 -0.02043 0.00543 0.00000 104 4XZ 0.00000 0.00000 0.00001 0.00000 0.00270 105 4YZ 0.00000 0.00000 0.00000 0.00001 0.01938 106 14 H 1S -0.05843 0.11515 0.03554 0.14969 0.22736 107 2S -0.00967 0.02793 0.02104 0.09816 0.15187 108 3PX 0.00058 -0.00119 0.00498 0.00044 -0.00047 109 3PY 0.00280 -0.00561 -0.00021 0.00039 -0.00810 110 3PZ 0.00484 -0.00879 -0.00163 -0.00723 -0.00267 111 15 H 1S -0.05843 0.11515 0.03553 0.14958 -0.22743 112 2S -0.00967 0.02793 0.02104 0.09809 -0.15191 113 3PX 0.00058 -0.00119 0.00498 0.00044 0.00047 114 3PY 0.00280 -0.00561 -0.00021 0.00040 0.00810 115 3PZ -0.00484 0.00879 0.00163 0.00723 -0.00268 116 16 N 1S 0.00625 -0.01105 -0.03415 0.03525 -0.00001 117 2S -0.00988 0.01555 0.07485 -0.07495 0.00002 118 2PX 0.04502 -0.09078 -0.18128 0.18036 -0.00004 119 2PY -0.03742 0.08057 0.16329 -0.15682 0.00004 120 2PZ 0.00001 -0.00002 -0.00004 0.00004 0.00082 121 3S 0.00923 -0.01367 0.08480 -0.11350 0.00002 122 3PX 0.01684 -0.03722 -0.09811 0.11795 -0.00003 123 3PY -0.01203 0.03226 0.09526 -0.08988 0.00002 124 3PZ 0.00000 -0.00001 -0.00002 0.00003 0.00999 125 4XX -0.00229 0.00408 -0.00429 -0.00856 0.00000 126 4YY -0.00213 0.00345 0.00571 0.00769 0.00000 127 4ZZ 0.00232 -0.00534 -0.00444 0.00666 -0.00001 128 4XY 0.00563 -0.01048 -0.00837 0.00456 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00859 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.01025 131 17 C 1S 0.01599 -0.03554 0.07995 0.04506 -0.00001 132 2S -0.03342 0.06725 -0.16496 -0.09714 0.00002 133 2PX -0.05500 0.10941 -0.21420 -0.14885 0.00004 134 2PY -0.02526 0.04941 -0.13894 -0.02472 0.00002 135 2PZ 0.00001 -0.00001 0.00003 0.00002 0.04268 136 3S 0.00959 0.00749 -0.15359 -0.09079 0.00002 137 3PX 0.01343 0.00269 -0.00907 -0.01641 0.00000 138 3PY 0.00723 -0.00096 -0.01249 0.00531 -0.00001 139 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01010 140 4XX -0.00551 0.00869 -0.00281 -0.00807 0.00000 141 4YY -0.00093 0.00041 0.00222 0.00800 0.00000 142 4ZZ 0.00144 -0.00355 0.00541 0.00380 0.00000 143 4XY -0.00499 0.00874 -0.00557 0.00382 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.01333 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00824 146 18 N 1S -0.00188 0.00299 -0.01247 -0.00698 0.00000 147 2S 0.00431 -0.00778 0.02384 0.01310 0.00000 148 2PX 0.01817 -0.03482 0.08495 0.04706 -0.00001 149 2PY 0.01549 -0.02977 0.02938 0.01591 -0.00001 150 2PZ 0.00000 0.00001 0.00000 -0.00001 -0.04528 151 3S 0.00244 0.01393 0.03092 0.01630 -0.00001 152 3PX 0.00650 -0.00966 0.04653 0.02957 -0.00001 153 3PY 0.00773 -0.01288 0.01696 0.00145 -0.00001 154 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.03203 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 0.00000 158 4XY 0.00171 -0.00310 0.00274 0.00248 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00012 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 96 97 98 99 100 96 3S 0.39742 97 3PX -0.03101 0.07001 98 3PY -0.00631 0.02876 0.06036 99 3PZ 0.00001 -0.00001 0.00001 0.10677 100 4XX -0.01188 -0.00340 -0.00529 0.00000 0.00198 101 4YY -0.00788 0.00211 -0.00175 0.00000 -0.00003 102 4ZZ -0.00329 0.00273 0.00660 -0.00001 -0.00076 103 4XY 0.00255 -0.00472 0.00113 0.00000 -0.00021 104 4XZ 0.00000 0.00000 0.00000 0.00139 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00977 0.00000 106 14 H 1S 0.12276 0.02621 0.05536 0.11021 -0.00948 107 2S 0.03404 0.01509 0.03670 0.07420 -0.00603 108 3PX -0.00166 0.00193 0.00041 -0.00021 -0.00011 109 3PY -0.00521 -0.00002 0.00018 -0.00388 0.00007 110 3PZ -0.00897 -0.00118 -0.00267 -0.00128 0.00047 111 15 H 1S 0.12276 0.02621 0.05532 -0.11024 -0.00948 112 2S 0.03403 0.01509 0.03666 -0.07422 -0.00603 113 3PX -0.00166 0.00193 0.00041 0.00021 -0.00011 114 3PY -0.00521 -0.00002 0.00019 0.00388 0.00007 115 3PZ 0.00897 0.00118 0.00267 -0.00129 -0.00047 116 16 N 1S 0.02528 0.00181 0.00060 0.00000 -0.00290 117 2S -0.05856 -0.00407 -0.00178 0.00000 0.00698 118 2PX -0.06978 -0.04899 0.06185 -0.00002 0.00572 119 2PY 0.01505 0.05385 -0.05219 0.00001 0.01383 120 2PZ -0.00002 -0.00001 0.00002 -0.01410 0.00000 121 3S -0.11290 -0.01286 -0.00707 0.00000 0.01184 122 3PX -0.02100 -0.02349 0.03941 -0.00001 0.00245 123 3PY -0.01266 0.02968 -0.02895 0.00000 0.00930 124 3PZ -0.00001 0.00000 0.00001 -0.00303 0.00000 125 4XX 0.00500 -0.00153 -0.00393 0.00000 0.00039 126 4YY 0.00297 0.00440 0.00364 0.00000 -0.00035 127 4ZZ -0.00249 -0.00196 0.00114 0.00000 -0.00052 128 4XY -0.01278 -0.00303 0.00260 0.00000 0.00040 129 4XZ 0.00000 0.00000 0.00000 -0.00464 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00531 0.00000 131 17 C 1S 0.05388 -0.00760 0.00062 0.00000 -0.00676 132 2S -0.05692 -0.01120 -0.01580 0.00000 0.01092 133 2PX 0.20071 -0.11213 -0.08236 0.00002 -0.00015 134 2PY 0.09425 -0.09957 -0.02908 0.00001 0.01103 135 2PZ -0.00002 0.00003 0.00001 0.01014 0.00000 136 3S -0.08196 -0.02419 -0.01628 0.00000 0.01055 137 3PX -0.07249 0.03687 0.01282 -0.00001 0.00131 138 3PY -0.03699 -0.00412 0.00684 -0.00001 0.00705 139 3PZ 0.00001 0.00000 -0.00001 -0.01079 0.00000 140 4XX 0.01069 -0.00398 -0.00416 0.00000 0.00042 141 4YY 0.00675 0.00008 0.00199 0.00000 -0.00097 142 4ZZ 0.00321 -0.00083 0.00017 0.00000 -0.00039 143 4XY 0.00764 -0.00003 0.00140 0.00000 -0.00044 144 4XZ 0.00000 0.00000 0.00000 0.00689 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00426 0.00000 146 18 N 1S 0.01232 -0.00985 -0.00322 0.00000 0.00164 147 2S -0.02423 0.01712 0.00499 0.00000 -0.00176 148 2PX -0.19691 0.12176 0.06179 -0.00002 -0.00114 149 2PY -0.12500 0.02094 0.02421 -0.00002 0.01326 150 2PZ 0.00003 0.00000 -0.00001 -0.03345 0.00000 151 3S 0.00948 0.01618 0.00214 0.00000 -0.00325 152 3PX -0.09057 0.06407 0.03324 -0.00001 -0.00110 153 3PY -0.06458 0.01137 0.01057 -0.00001 0.00730 154 3PZ 0.00001 0.00000 -0.00001 -0.02167 0.00000 155 4XX -0.01254 0.00766 0.00301 0.00000 -0.00020 156 4YY 0.00119 -0.00377 -0.00071 0.00000 0.00068 157 4ZZ 0.00773 -0.00435 -0.00225 0.00000 -0.00006 158 4XY -0.01339 0.00407 0.00316 0.00000 0.00085 159 4XZ 0.00000 0.00000 0.00000 -0.00084 0.00000 160 4YZ 0.00000 0.00000 0.00000 -0.00036 0.00000 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 0.00000 0.00057 105 4YZ 0.00000 0.00000 0.00000 0.00020 0.00137 106 14 H 1S -0.00380 0.00490 0.00123 0.00179 0.01087 107 2S -0.00107 0.00457 0.00115 0.00164 0.00848 108 3PX 0.00014 0.00009 -0.00027 0.00006 0.00002 109 3PY 0.00012 0.00017 0.00004 -0.00003 -0.00034 110 3PZ 0.00027 -0.00014 -0.00002 -0.00001 -0.00011 111 15 H 1S -0.00381 0.00491 0.00122 -0.00179 -0.01086 112 2S -0.00107 0.00457 0.00115 -0.00164 -0.00847 113 3PX 0.00014 0.00009 -0.00027 -0.00006 -0.00002 114 3PY 0.00012 0.00017 0.00004 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 0.00000 0.00000 117 2S 0.00462 -0.00607 -0.01375 0.00000 0.00000 118 2PX -0.01038 0.00930 0.01738 0.00000 0.00001 119 2PY -0.00581 -0.01079 -0.01180 0.00001 0.00000 120 2PZ 0.00000 0.00001 0.00001 0.00940 -0.01195 121 3S 0.00583 -0.00845 -0.01864 0.00000 0.00000 122 3PX -0.00654 0.00575 0.00996 0.00000 0.00000 123 3PY -0.00370 -0.00609 -0.00767 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 -0.00011 0.00080 131 17 C 1S 0.00019 0.00313 -0.00603 0.00000 0.00000 132 2S -0.00225 -0.00776 0.01093 0.00000 0.00000 133 2PX -0.00184 -0.00964 0.01386 0.00000 0.00000 134 2PY -0.01054 -0.00627 -0.00355 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 -0.01157 -0.00715 136 3S -0.00140 -0.00597 0.01063 0.00000 0.00000 137 3PX 0.00191 -0.00051 0.00539 0.00000 0.00000 138 3PY -0.00403 -0.00169 -0.00411 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 -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 0.00000 142 4ZZ 0.00005 0.00033 -0.00041 0.00000 0.00000 143 4XY -0.00017 0.00003 0.00072 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00059 0.00095 145 4YZ 0.00000 0.00000 0.00000 0.00036 0.00065 146 18 N 1S 0.00005 -0.00043 0.00133 0.00000 0.00000 147 2S 0.00051 0.00114 -0.00208 0.00000 0.00000 148 2PX 0.00687 0.00498 0.00581 0.00000 0.00000 149 2PY -0.00486 -0.00171 -0.01042 0.00000 0.00000 150 2PZ 0.00000 0.00001 0.00000 -0.01304 -0.01180 151 3S -0.00051 0.00069 -0.00285 0.00000 0.00000 152 3PX 0.00328 0.00264 0.00305 0.00000 0.00000 153 3PY -0.00253 -0.00135 -0.00572 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 -0.00696 -0.00663 155 4XX 0.00065 0.00027 0.00077 0.00000 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 0.00000 0.00000 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 0.21272 107 2S 0.12849 0.08900 108 3PX 0.00001 0.00033 0.00009 109 3PY -0.00576 -0.00295 0.00003 0.00025 110 3PZ -0.00702 -0.00332 0.00001 0.00019 0.00038 111 15 H 1S -0.01936 -0.03225 0.00023 0.00226 -0.00439 112 2S -0.03225 -0.02837 0.00021 0.00238 -0.00161 113 3PX 0.00023 0.00021 0.00007 0.00001 0.00001 114 3PY 0.00226 0.00238 0.00001 -0.00004 0.00010 115 3PZ 0.00439 0.00161 -0.00001 -0.00010 -0.00035 116 16 N 1S 0.00773 0.00532 -0.00039 0.00047 -0.00004 117 2S -0.01894 -0.01202 0.00072 -0.00067 0.00028 118 2PX 0.01653 0.02220 -0.00261 0.00227 0.00013 119 2PY -0.03249 -0.04694 0.00176 -0.00216 0.00042 120 2PZ -0.02156 -0.03459 0.00005 0.00034 -0.00005 121 3S -0.04504 -0.02568 0.00073 -0.00027 0.00155 122 3PX 0.02005 0.01703 -0.00148 0.00106 -0.00058 123 3PY -0.02444 -0.02863 0.00104 -0.00104 0.00062 124 3PZ -0.00655 -0.01478 0.00017 0.00005 -0.00007 125 4XX -0.00214 -0.00251 -0.00008 -0.00008 0.00006 126 4YY 0.00407 0.00161 0.00007 -0.00004 -0.00024 127 4ZZ 0.00086 0.00230 -0.00002 0.00010 0.00005 128 4XY -0.00260 0.00013 -0.00008 0.00020 0.00023 129 4XZ -0.00390 -0.00192 0.00003 0.00015 0.00005 130 4YZ 0.00582 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 -0.02569 -0.00255 -0.00116 0.00040 133 2PX -0.02461 -0.02867 -0.00330 -0.00213 0.00022 134 2PY -0.01624 -0.02645 -0.00296 -0.00119 -0.00063 135 2PZ -0.00369 -0.02633 -0.00169 -0.00128 -0.00044 136 3S -0.04053 -0.02733 -0.00224 -0.00016 0.00186 137 3PX -0.00219 -0.00067 0.00014 0.00015 0.00035 138 3PY -0.00758 -0.01032 -0.00051 -0.00006 -0.00004 139 3PZ -0.01932 -0.02662 -0.00093 -0.00012 -0.00005 140 4XX -0.00072 -0.00232 -0.00009 -0.00018 -0.00009 141 4YY 0.00376 0.00288 0.00005 0.00001 -0.00015 142 4ZZ 0.00047 0.00092 0.00008 0.00006 0.00001 143 4XY 0.00441 0.00181 -0.00009 -0.00013 -0.00028 144 4XZ 0.00773 0.00619 0.00006 -0.00021 -0.00007 145 4YZ 0.00488 0.00401 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 0.02013 0.02464 0.00181 0.00091 0.00002 149 2PY -0.01665 -0.01511 -0.00014 0.00029 0.00037 150 2PZ -0.04998 -0.05952 -0.00174 0.00023 0.00006 151 3S 0.01170 0.00085 0.00074 0.00017 -0.00065 152 3PX 0.01527 0.01456 0.00095 0.00034 -0.00030 153 3PY -0.01041 -0.00975 -0.00007 0.00008 0.00023 154 3PZ -0.03058 -0.03432 -0.00091 0.00026 0.00008 155 4XX 0.00050 0.00142 0.00010 0.00006 0.00006 156 4YY -0.00132 -0.00130 -0.00010 -0.00002 0.00001 157 4ZZ -0.00058 -0.00055 -0.00007 -0.00004 0.00000 158 4XY -0.00066 -0.00037 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 0.08900 113 3PX 0.00001 0.00033 0.00009 114 3PY -0.00576 -0.00295 0.00003 0.00025 115 3PZ 0.00702 0.00332 -0.00001 -0.00019 0.00038 116 16 N 1S 0.00773 0.00532 -0.00039 0.00047 0.00004 117 2S -0.01894 -0.01202 0.00072 -0.00067 -0.00028 118 2PX 0.01653 0.02220 -0.00261 0.00227 -0.00013 119 2PY -0.03248 -0.04693 0.00176 -0.00216 -0.00042 120 2PZ 0.02157 0.03461 -0.00005 -0.00034 -0.00005 121 3S -0.04504 -0.02567 0.00073 -0.00027 -0.00155 122 3PX 0.02006 0.01703 -0.00148 0.00106 0.00058 123 3PY -0.02443 -0.02862 0.00104 -0.00104 -0.00062 124 3PZ 0.00657 0.01479 -0.00017 -0.00005 -0.00007 125 4XX -0.00214 -0.00251 -0.00008 -0.00008 -0.00006 126 4YY 0.00407 0.00161 0.00007 -0.00004 0.00024 127 4ZZ 0.00086 0.00230 -0.00002 0.00010 -0.00005 128 4XY -0.00260 0.00013 -0.00008 0.00020 -0.00023 129 4XZ 0.00391 0.00192 -0.00003 -0.00015 0.00005 130 4YZ -0.00582 -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 -0.02569 -0.00255 -0.00116 -0.00039 133 2PX -0.02461 -0.02867 -0.00330 -0.00213 -0.00022 134 2PY -0.01623 -0.02644 -0.00296 -0.00119 0.00063 135 2PZ 0.00369 0.02634 0.00169 0.00128 -0.00044 136 3S -0.04052 -0.02733 -0.00224 -0.00016 -0.00186 137 3PX -0.00219 -0.00066 0.00014 0.00015 -0.00035 138 3PY -0.00757 -0.01031 -0.00051 -0.00006 0.00004 139 3PZ 0.01932 0.02662 0.00093 0.00012 -0.00005 140 4XX -0.00072 -0.00232 -0.00009 -0.00018 0.00009 141 4YY 0.00376 0.00287 0.00005 0.00001 0.00015 142 4ZZ 0.00048 0.00092 0.00008 0.00006 -0.00001 143 4XY 0.00440 0.00181 -0.00009 -0.00013 0.00028 144 4XZ -0.00773 -0.00619 -0.00006 0.00021 -0.00007 145 4YZ -0.00488 -0.00401 -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 0.02013 0.02463 0.00181 0.00091 -0.00002 149 2PY -0.01663 -0.01508 -0.00014 0.00028 -0.00037 150 2PZ 0.04999 0.05953 0.00174 -0.00023 0.00006 151 3S 0.01170 0.00086 0.00074 0.00017 0.00065 152 3PX 0.01527 0.01456 0.00095 0.00034 0.00030 153 3PY -0.01040 -0.00973 -0.00007 0.00008 -0.00023 154 3PZ 0.03058 0.03432 0.00091 -0.00026 0.00008 155 4XX 0.00050 0.00142 0.00010 0.00006 -0.00006 156 4YY -0.00132 -0.00130 -0.00010 -0.00002 -0.00001 157 4ZZ -0.00058 -0.00055 -0.00007 -0.00004 0.00000 158 4XY -0.00066 -0.00037 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 116 117 118 119 120 116 16 N 1S 2.06036 117 2S -0.11985 0.40174 118 2PX -0.00119 0.00336 0.52288 119 2PY 0.00190 -0.00469 0.00995 0.52785 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.53768 121 3S -0.23284 0.51167 0.00302 -0.00530 0.00000 122 3PX 0.00048 -0.00002 0.30376 0.00643 0.00000 123 3PY -0.00110 0.00122 0.00783 0.30970 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.31797 125 4XX -0.01349 -0.00727 0.00324 0.01307 0.00000 126 4YY -0.01345 -0.00727 -0.00214 0.00170 0.00000 127 4ZZ -0.01338 -0.00730 -0.00138 -0.01429 0.00000 128 4XY 0.00004 -0.00011 0.01646 -0.00333 0.00001 129 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00212 130 4YZ 0.00000 0.00000 0.00001 0.00000 -0.01532 131 17 C 1S -0.00281 0.00708 -0.01682 0.00151 0.00000 132 2S 0.00565 -0.01371 0.03433 -0.00331 0.00000 133 2PX 0.01068 -0.02852 0.05309 -0.00999 0.00000 134 2PY -0.00473 0.01062 0.00856 0.00427 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00916 136 3S 0.00319 -0.00955 0.07638 0.00297 0.00000 137 3PX 0.00228 -0.00739 0.03657 0.01868 0.00001 138 3PY -0.00479 0.01145 -0.00861 0.02557 0.00000 139 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00379 140 4XX -0.00165 0.00307 -0.00829 0.00615 0.00000 141 4YY 0.00076 -0.00171 0.00517 -0.00488 0.00000 142 4ZZ -0.00015 0.00047 -0.00010 -0.00021 0.00000 143 4XY 0.00077 -0.00183 0.00483 -0.00305 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 145 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00108 146 18 N 1S 0.00047 -0.00154 0.00366 -0.00038 0.00000 147 2S -0.00102 0.00350 -0.00912 -0.00161 0.00000 148 2PX 0.00502 -0.01032 0.01426 -0.01412 0.00000 149 2PY -0.01288 0.03104 -0.06378 0.03711 -0.00001 150 2PZ 0.00000 -0.00001 0.00001 -0.00001 -0.00204 151 3S -0.00095 0.00217 -0.00487 0.02116 0.00001 152 3PX 0.00330 -0.00702 0.00848 -0.00436 0.00000 153 3PY -0.00742 0.01731 -0.03896 0.02608 0.00000 154 3PZ 0.00000 0.00000 0.00001 -0.00001 -0.00001 155 4XX 0.00087 -0.00186 0.00214 -0.00187 0.00000 156 4YY -0.00062 0.00147 -0.00209 0.00077 0.00000 157 4ZZ 0.00003 -0.00016 0.00056 -0.00041 0.00000 158 4XY -0.00053 0.00141 -0.00275 0.00108 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00048 160 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00024 121 122 123 124 125 121 3S 0.67811 122 3PX -0.00241 0.18021 123 3PY 0.00485 0.00442 0.18635 124 3PZ 0.00000 0.00000 0.00000 0.19172 125 4XX -0.00872 0.00142 0.00648 0.00000 0.00136 126 4YY -0.00914 -0.00086 0.00071 0.00000 -0.00009 127 4ZZ -0.00957 -0.00047 -0.00709 0.00000 -0.00053 128 4XY 0.00063 0.00792 -0.00117 0.00000 -0.00002 129 4XZ 0.00000 0.00000 0.00000 -0.00113 0.00000 130 4YZ 0.00000 0.00000 0.00000 -0.00764 0.00000 131 17 C 1S 0.00373 -0.01133 -0.00156 0.00000 -0.00246 132 2S -0.01038 0.02056 0.00037 0.00000 0.00512 133 2PX -0.06067 0.02498 -0.02716 0.00000 0.00908 134 2PY 0.04975 0.00278 0.02057 -0.00001 -0.00006 135 2PZ -0.00001 0.00001 -0.00001 -0.02530 0.00000 136 3S -0.00271 0.03789 0.00442 0.00000 0.00452 137 3PX -0.01685 0.02109 0.00611 0.00001 0.00177 138 3PY 0.03747 -0.00414 0.02851 0.00000 -0.00160 139 3PZ -0.00001 0.00001 -0.00001 -0.01457 0.00000 140 4XX 0.00459 -0.00464 0.00375 0.00000 0.00021 141 4YY -0.00440 0.00319 -0.00392 0.00000 -0.00012 142 4ZZ 0.00039 -0.00016 -0.00009 0.00000 -0.00022 143 4XY -0.00429 0.00347 -0.00276 0.00000 0.00015 144 4XZ 0.00000 0.00000 0.00000 0.00112 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00012 0.00000 146 18 N 1S -0.00145 0.00005 0.00003 0.00000 0.00051 147 2S 0.00347 -0.00112 -0.00129 0.00000 -0.00105 148 2PX -0.02612 0.01269 -0.01046 0.00001 -0.00086 149 2PY 0.08616 -0.03623 0.05081 -0.00001 -0.00401 150 2PZ -0.00002 0.00002 -0.00001 -0.02461 0.00000 151 3S -0.00254 0.00322 0.00852 0.00000 -0.00079 152 3PX -0.01734 0.00799 -0.00453 0.00000 -0.00048 153 3PY 0.04687 -0.02248 0.03029 -0.00001 -0.00184 154 3PZ -0.00001 0.00001 -0.00001 -0.01247 0.00000 155 4XX -0.00411 0.00134 -0.00185 0.00000 0.00012 156 4YY 0.00450 -0.00146 0.00189 0.00000 -0.00014 157 4ZZ -0.00031 0.00005 -0.00049 0.00000 0.00011 158 4XY 0.00457 -0.00142 0.00248 0.00000 -0.00029 159 4XZ 0.00000 0.00000 0.00000 -0.00183 0.00000 160 4YZ 0.00000 0.00000 0.00000 -0.00088 0.00000 126 127 128 129 130 126 4YY 0.00116 127 4ZZ -0.00024 0.00159 128 4XY -0.00008 0.00005 0.00142 129 4XZ 0.00000 0.00000 0.00000 0.00092 130 4YZ 0.00000 0.00000 0.00000 0.00008 0.00130 131 17 C 1S 0.00127 0.00033 -0.00046 0.00000 0.00000 132 2S -0.00282 -0.00083 0.00064 0.00000 0.00000 133 2PX -0.00529 -0.00286 0.00033 0.00000 0.00000 134 2PY -0.00121 0.00028 0.00117 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 -0.00038 0.00036 136 3S -0.00239 -0.00173 0.00483 0.00000 0.00000 137 3PX 0.00117 -0.00217 0.00158 0.00000 0.00000 138 3PY 0.00126 -0.00017 0.00038 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00032 -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 0.00000 149 2PY 0.00178 0.00089 -0.00033 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00166 -0.00177 151 3S 0.00200 -0.00104 -0.00086 0.00000 0.00000 152 3PX 0.00134 0.00023 -0.00041 0.00000 0.00000 153 3PY 0.00105 0.00003 -0.00033 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 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 0.34967 133 2PX 0.01411 -0.01379 0.42698 134 2PY 0.00771 -0.00246 0.02784 0.38328 135 2PZ 0.00000 0.00000 0.00000 -0.00001 0.36007 136 3S -0.12621 0.22867 0.05124 0.00323 0.00000 137 3PX -0.09568 0.13102 -0.03080 -0.13400 0.00003 138 3PY -0.04414 0.06333 -0.11839 0.13756 0.00002 139 3PZ 0.00001 -0.00001 0.00003 0.00002 0.20205 140 4XX -0.01726 -0.00081 0.00440 0.01481 0.00000 141 4YY -0.01280 -0.01421 0.00969 -0.00871 0.00000 142 4ZZ -0.01121 -0.01825 0.00412 0.00296 0.00000 143 4XY -0.00283 0.00835 0.00473 -0.00700 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01440 145 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00921 146 18 N 1S 0.02156 -0.03150 0.06289 0.03149 -0.00001 147 2S -0.03773 0.05153 -0.11750 -0.05580 0.00001 148 2PX -0.11805 0.22916 -0.19040 -0.29672 0.00005 149 2PY -0.06396 0.13162 -0.29122 0.22965 0.00003 150 2PZ 0.00001 -0.00002 0.00006 0.00003 0.38475 151 3S -0.06050 0.03533 -0.11672 -0.06424 0.00002 152 3PX -0.06533 0.11258 -0.09323 -0.15449 0.00003 153 3PY -0.03834 0.07029 -0.15055 0.12260 0.00002 154 3PZ 0.00001 -0.00001 0.00003 0.00002 0.20407 155 4XX -0.00677 0.01504 -0.00415 -0.02561 0.00000 156 4YY 0.00238 -0.00236 -0.00346 0.02197 0.00000 157 4ZZ 0.00603 -0.00958 0.01301 0.00765 -0.00001 158 4XY -0.00788 0.01550 -0.02404 0.00754 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.02664 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.01301 136 137 138 139 140 136 3S 0.20649 137 3PX 0.08734 0.10627 138 3PY 0.02424 -0.01523 0.10154 139 3PZ 0.00000 0.00001 0.00001 0.11600 140 4XX -0.00452 -0.00473 0.00535 0.00000 0.00164 141 4YY -0.00742 -0.00203 -0.00874 0.00000 -0.00026 142 4ZZ -0.00910 -0.00779 -0.00328 0.00000 0.00004 143 4XY 0.00175 0.00595 -0.00239 0.00000 0.00022 144 4XZ 0.00000 0.00000 0.00000 -0.00920 0.00000 145 4YZ 0.00000 0.00000 0.00000 -0.00589 0.00000 146 18 N 1S 0.03442 -0.02902 -0.01769 0.00000 -0.00855 147 2S -0.08794 0.05990 0.03851 -0.00001 0.01233 148 2PX 0.18248 0.18783 -0.02602 0.00000 -0.02152 149 2PY 0.07747 -0.02444 0.19430 0.00001 0.00318 150 2PZ -0.00001 0.00001 0.00001 0.22268 0.00000 151 3S -0.14458 0.06927 0.04180 0.00000 0.01952 152 3PX 0.08941 0.09600 -0.01595 0.00000 -0.01088 153 3PY 0.04278 -0.01278 0.10272 0.00000 0.00188 154 3PZ 0.00000 0.00001 0.00001 0.11868 0.00000 155 4XX 0.01578 0.01358 -0.00697 0.00000 -0.00196 156 4YY 0.00115 -0.00901 0.00851 0.00000 0.00040 157 4ZZ -0.00247 -0.00725 -0.00301 0.00000 0.00009 158 4XY 0.00966 0.00371 0.01239 0.00000 -0.00025 159 4XZ 0.00000 0.00000 0.00000 0.01519 0.00000 160 4YZ 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 147 2S -0.00385 -0.01001 0.01351 0.00000 0.00000 148 2PX -0.00476 -0.01147 0.00252 0.00000 0.00000 149 2PY -0.01829 -0.00548 -0.00979 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 -0.01846 -0.01171 151 3S -0.00296 -0.01194 0.01946 0.00000 0.00000 152 3PX -0.00192 -0.00562 0.00160 0.00000 0.00000 153 3PY -0.00976 -0.00286 -0.00534 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 -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 0.00000 0.00000 158 4XY -0.00135 -0.00075 -0.00045 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 -0.00118 -0.00075 160 4YZ 0.00000 0.00000 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 0.04316 -0.09985 0.56213 149 2PY 0.02259 -0.04932 0.08293 0.44528 150 2PZ 0.00000 0.00001 -0.00002 0.00000 0.42977 151 3S -0.28995 0.62297 -0.20085 -0.11272 0.00003 152 3PX 0.02188 -0.05108 0.28511 0.03507 -0.00001 153 3PY 0.01360 -0.02976 0.04327 0.23590 0.00000 154 3PZ 0.00000 0.00000 -0.00001 0.00000 0.22963 155 4XX -0.00652 -0.01797 0.04339 -0.00180 0.00000 156 4YY -0.00902 -0.01452 -0.01033 0.01962 0.00000 157 4ZZ -0.00956 -0.01427 -0.01247 -0.00542 0.00000 158 4XY 0.00203 -0.00241 0.01876 0.03072 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.02913 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.01422 151 152 153 154 155 151 3S 0.88586 152 3PX -0.10062 0.14520 153 3PY -0.06400 0.01830 0.12526 154 3PZ 0.00002 0.00000 0.00000 0.12286 155 4XX -0.02843 0.02209 -0.00089 0.00000 0.00390 156 4YY -0.01987 -0.00556 0.01050 0.00000 -0.00073 157 4ZZ -0.01721 -0.00625 -0.00272 0.00000 -0.00037 158 4XY -0.00784 0.00904 0.01621 0.00000 0.00084 159 4XZ 0.00000 0.00000 0.00000 0.01551 0.00000 160 4YZ 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00199 160 4YZ 0.00000 0.00000 0.00000 0.00097 0.00048 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05267 2 2S -0.01294 0.31529 3 2PX 0.00000 0.00000 0.44342 4 2PY 0.00000 0.00000 0.00000 0.39250 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.34224 6 3S -0.03293 0.23483 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11946 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09371 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06762 10 4XX -0.00112 -0.00532 0.00000 0.00000 0.00000 11 4YY -0.00111 -0.00563 0.00000 0.00000 0.00000 12 4ZZ -0.00110 -0.00599 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00194 0.03140 0.07747 0.02337 0.00001 17 2S -0.00091 0.01354 0.03708 0.01122 0.00001 18 3PX -0.00021 0.00241 0.00098 0.00142 0.00000 19 3PY -0.00006 0.00070 0.00161 0.00007 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00083 21 3 H 1S -0.00191 0.03114 0.00048 0.03638 0.06358 22 2S -0.00098 0.01436 0.00024 0.01935 0.03313 23 3PX 0.00000 0.00001 0.00112 0.00001 0.00002 24 3PY -0.00010 0.00112 0.00001 -0.00005 0.00106 25 3PZ -0.00016 0.00195 0.00002 0.00165 0.00098 26 4 H 1S -0.00192 0.03151 0.05950 0.04093 0.00013 27 2S -0.00103 0.01513 0.03085 0.02090 0.00008 28 3PX -0.00016 0.00183 0.00014 0.00178 0.00000 29 3PY -0.00011 0.00125 0.00208 0.00002 -0.00001 30 3PZ 0.00000 0.00000 -0.00001 -0.00002 0.00085 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00004 0.00000 0.00000 -0.00020 33 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 35 2PZ 0.00000 -0.00020 0.00000 0.00000 -0.00090 36 3S 0.00006 -0.00079 0.00000 0.00000 -0.00344 37 3PX 0.00000 0.00000 -0.00076 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00024 0.00000 39 3PZ 0.00017 -0.00195 0.00000 0.00000 -0.00486 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 42 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00014 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 47 2S 0.00000 -0.00014 0.00008 0.00008 -0.00032 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 0.00000 0.00000 0.00038 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 -0.00001 57 2S 0.00000 -0.00011 0.00005 0.00003 -0.00028 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 -0.00009 -0.00009 -0.00003 63 2PX 0.00000 -0.00004 -0.00004 -0.00021 -0.00009 64 2PY 0.00000 -0.00009 -0.00017 -0.00006 -0.00017 65 2PZ 0.00000 -0.00007 -0.00005 -0.00015 -0.00001 66 3S 0.00006 -0.00079 -0.00200 -0.00138 -0.00010 67 3PX 0.00000 0.00001 -0.00021 -0.00133 -0.00019 68 3PY 0.00008 -0.00092 -0.00119 -0.00003 -0.00130 69 3PZ 0.00009 -0.00104 0.00021 -0.00112 -0.00008 70 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 71 4YY 0.00000 0.00000 0.00001 0.00001 0.00001 72 4ZZ 0.00000 0.00000 0.00001 0.00001 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00002 0.00001 75 4YZ 0.00000 0.00001 0.00002 0.00002 0.00001 76 10 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 77 2S 0.00000 -0.00012 -0.00008 -0.00004 -0.00006 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 0.00010 0.00017 0.00012 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 -0.00001 0.00000 -0.00001 87 2S 0.00000 -0.00013 0.00007 -0.00013 -0.00011 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 -0.00013 -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 -0.00109 -0.00027 97 3PX 0.00001 -0.00022 -0.00001 -0.00183 -0.00001 98 3PY 0.00006 -0.00057 -0.00139 -0.00011 -0.00172 99 3PZ 0.00009 -0.00107 0.00014 -0.00096 -0.00008 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 0.00000 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 0.00575 0.01156 118 2PX 0.00000 0.00005 0.00015 0.00009 0.00017 119 2PY -0.00013 0.00481 0.00009 0.00405 0.01824 120 2PZ -0.00026 0.00993 0.00015 0.01841 0.02710 121 3S 0.00024 -0.00390 -0.00006 0.01183 0.02620 122 3PX -0.00001 0.00007 0.00339 0.00010 0.00024 123 3PY -0.00071 0.00715 0.00020 -0.00163 0.02232 124 3PZ -0.00157 0.01555 0.00013 0.02278 0.01736 125 4XX 0.00000 -0.00028 0.00000 -0.00027 -0.00030 126 4YY 0.00000 0.00005 0.00001 -0.00046 0.00059 127 4ZZ -0.00005 0.00118 0.00002 0.00218 -0.00086 128 4XY 0.00000 0.00001 0.00062 0.00000 0.00001 129 4XZ 0.00000 0.00002 0.00094 0.00002 0.00002 130 4YZ -0.00009 0.00142 0.00002 -0.00007 0.00160 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 -0.00013 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 6 7 8 9 10 6 3S 0.30468 7 3PX 0.00000 0.10069 8 3PY 0.00000 0.00000 0.07571 9 3PZ 0.00000 0.00000 0.00000 0.04635 10 4XX -0.00218 0.00000 0.00000 0.00000 0.00136 11 4YY -0.00428 0.00000 0.00000 0.00000 0.00004 12 4ZZ -0.00644 0.00000 0.00000 0.00000 -0.00024 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04700 0.05125 0.01348 0.00002 0.00245 17 2S 0.02417 0.03811 0.00960 0.00002 0.00239 18 3PX 0.00143 -0.00002 0.00029 0.00000 0.00003 19 3PY 0.00038 0.00037 0.00017 0.00000 -0.00004 20 3PZ 0.00000 0.00000 0.00000 0.00041 0.00000 21 3 H 1S 0.04375 0.00035 0.02626 0.03541 -0.00119 22 2S 0.02258 0.00029 0.02149 0.02954 -0.00221 23 3PX 0.00001 0.00072 0.00000 0.00000 0.00000 24 3PY 0.00070 0.00000 0.00005 0.00015 0.00000 25 3PZ 0.00105 0.00000 0.00038 -0.00009 -0.00005 26 4 H 1S 0.04371 0.03931 0.02322 0.00020 0.00097 27 2S 0.02341 0.03212 0.01873 0.00017 0.00134 28 3PX 0.00108 -0.00003 0.00036 0.00000 0.00002 29 3PY 0.00067 0.00048 0.00000 0.00000 -0.00008 30 3PZ 0.00000 0.00000 0.00000 0.00041 0.00000 31 5 C 1S 0.00006 0.00000 0.00000 0.00017 0.00000 32 2S -0.00079 0.00000 0.00000 -0.00195 0.00000 33 2PX 0.00000 -0.00076 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00024 0.00000 0.00000 35 2PZ -0.00344 0.00000 0.00000 -0.00486 0.00000 36 3S -0.00164 0.00000 0.00000 -0.00626 -0.00003 37 3PX 0.00000 -0.00261 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00132 0.00000 0.00000 39 3PZ -0.00626 0.00000 0.00000 -0.00563 -0.00001 40 4XX -0.00003 0.00000 0.00000 -0.00001 0.00000 41 4YY 0.00003 0.00000 0.00000 -0.00012 0.00000 42 4ZZ 0.00006 0.00000 0.00000 0.00039 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 46 6 H 1S -0.00042 -0.00021 -0.00002 -0.00034 0.00000 47 2S -0.00154 -0.00010 0.00026 -0.00054 0.00000 48 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ -0.00001 0.00001 0.00001 -0.00002 0.00000 51 7 H 1S 0.00009 0.00000 0.00002 0.00016 0.00000 52 2S 0.00103 0.00000 0.00003 0.00187 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 -0.00031 -0.00021 0.00002 -0.00030 0.00000 57 2S -0.00110 -0.00018 0.00015 -0.00036 0.00001 58 3PX -0.00001 0.00000 0.00000 -0.00001 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ -0.00001 0.00001 0.00000 -0.00002 0.00000 61 9 C 1S 0.00006 0.00011 0.00008 0.00000 0.00000 62 2S -0.00073 -0.00129 -0.00090 0.00006 0.00001 63 2PX -0.00017 -0.00025 -0.00143 -0.00011 0.00001 64 2PY -0.00150 -0.00123 -0.00003 -0.00126 0.00002 65 2PZ -0.00165 0.00011 -0.00109 -0.00007 0.00001 66 3S -0.00142 -0.00497 -0.00257 0.00094 0.00016 67 3PX 0.00092 -0.00013 -0.00201 0.00048 0.00005 68 3PY -0.00279 -0.00204 0.00030 -0.00215 0.00014 69 3PZ -0.00412 0.00094 -0.00190 0.00004 0.00010 70 4XX -0.00012 -0.00005 -0.00016 -0.00009 0.00000 71 4YY -0.00001 0.00005 0.00007 0.00004 0.00000 72 4ZZ 0.00012 0.00010 0.00011 0.00003 0.00000 73 4XY -0.00003 -0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00001 0.00004 0.00001 0.00000 75 4YZ 0.00007 0.00005 0.00005 0.00002 0.00000 76 10 H 1S -0.00038 0.00004 -0.00060 0.00002 0.00000 77 2S -0.00130 0.00023 -0.00047 -0.00011 0.00000 78 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 79 3PY -0.00002 -0.00001 -0.00001 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00009 0.00002 0.00008 0.00009 0.00000 82 2S 0.00099 0.00047 0.00090 0.00064 -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 -0.00036 -0.00042 0.00006 -0.00024 0.00000 87 2S -0.00120 0.00018 -0.00011 -0.00054 0.00004 88 3PX -0.00001 -0.00001 0.00000 -0.00001 0.00000 89 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 90 3PZ -0.00001 0.00001 0.00000 0.00000 0.00000 91 13 C 1S 0.00006 0.00006 0.00011 0.00000 0.00000 92 2S -0.00084 -0.00080 -0.00140 0.00007 0.00000 93 2PX -0.00025 -0.00001 -0.00101 -0.00004 0.00000 94 2PY -0.00141 -0.00096 -0.00100 -0.00136 0.00001 95 2PZ -0.00129 0.00013 -0.00143 -0.00007 0.00000 96 3S -0.00158 -0.00364 -0.00135 0.00012 0.00005 97 3PX -0.00017 0.00037 -0.00247 0.00074 0.00004 98 3PY -0.00139 -0.00235 0.00018 -0.00263 0.00003 99 3PZ -0.00374 0.00058 -0.00231 0.00005 0.00005 100 4XX -0.00002 0.00001 -0.00020 -0.00007 0.00000 101 4YY -0.00007 -0.00003 0.00009 0.00004 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 0.00002 0.00000 106 14 H 1S 0.00006 0.00000 0.00013 0.00008 0.00000 107 2S 0.00071 0.00015 0.00143 0.00059 -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 -0.00013 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 0.00023 0.00110 -0.00017 118 2PX 0.00004 -0.00196 0.00000 0.00003 0.00001 119 2PY 0.00216 0.00005 -0.00155 0.00577 -0.00027 120 2PZ 0.00514 0.00003 0.00594 0.00529 -0.00040 121 3S -0.04546 -0.00022 -0.00081 0.00355 -0.00129 122 3PX 0.00004 -0.00035 -0.00001 0.00006 -0.00001 123 3PY -0.00031 0.00014 -0.00553 0.00866 -0.00106 124 3PZ 0.00227 0.00002 0.00841 0.00051 -0.00183 125 4XX -0.00082 -0.00001 -0.00036 -0.00027 0.00002 126 4YY 0.00034 0.00001 -0.00074 0.00098 0.00002 127 4ZZ 0.00216 0.00002 0.00178 -0.00063 -0.00005 128 4XY 0.00001 0.00040 0.00000 0.00000 0.00000 129 4XZ 0.00001 0.00064 0.00000 0.00000 0.00000 130 4YZ 0.00079 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 0.00001 0.00000 136 3S -0.00012 0.00128 -0.00050 0.00003 0.00004 137 3PX -0.00204 -0.00068 -0.00072 0.00080 0.00008 138 3PY -0.00106 -0.00069 -0.00008 0.00005 0.00000 139 3PZ 0.00015 -0.00027 0.00083 -0.00002 0.00001 140 4XX -0.00001 -0.00002 -0.00004 -0.00002 0.00000 141 4YY -0.00001 -0.00001 0.00002 0.00001 0.00000 142 4ZZ 0.00001 0.00001 0.00001 0.00000 0.00000 143 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 144 4XZ -0.00001 0.00002 -0.00002 0.00000 0.00000 145 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00001 -0.00003 0.00000 0.00000 0.00000 148 2PX -0.00001 -0.00004 0.00001 0.00001 0.00000 149 2PY -0.00001 -0.00002 -0.00001 0.00000 0.00000 150 2PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 151 3S -0.00021 -0.00040 -0.00002 0.00003 0.00000 152 3PX -0.00012 -0.00046 0.00007 0.00012 0.00000 153 3PY -0.00010 -0.00015 -0.00010 0.00001 0.00000 154 3PZ 0.00000 -0.00016 0.00009 0.00000 0.00000 155 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00059 12 4ZZ 0.00009 0.00165 13 4XY 0.00000 0.00000 0.00114 14 4XZ 0.00000 0.00000 0.00000 0.00024 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S -0.00112 -0.00115 0.00241 0.00000 0.00000 17 2S -0.00101 -0.00202 0.00042 0.00000 0.00000 18 3PX -0.00007 -0.00005 0.00003 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00005 21 3 H 1S -0.00020 0.00082 0.00003 0.00005 0.00327 22 2S 0.00006 0.00144 0.00000 0.00001 0.00059 23 3PX 0.00000 0.00000 -0.00006 -0.00002 0.00000 24 3PY 0.00000 -0.00010 0.00000 0.00000 0.00002 25 3PZ -0.00003 0.00001 0.00000 0.00000 0.00006 26 4 H 1S -0.00053 -0.00112 0.00337 0.00002 0.00001 27 2S -0.00003 -0.00209 0.00061 0.00000 0.00000 28 3PX -0.00007 -0.00004 0.00003 0.00000 0.00000 29 3PY 0.00000 -0.00001 0.00005 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00006 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00002 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ -0.00001 0.00014 0.00000 0.00000 0.00000 36 3S 0.00003 0.00006 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 39 3PZ -0.00012 0.00039 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00002 -0.00005 0.00001 0.00000 0.00001 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 -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 -0.00004 0.00000 -0.00001 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 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00001 -0.00001 0.00002 0.00002 0.00000 64 2PY 0.00001 -0.00001 0.00003 0.00002 0.00000 65 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 66 3S -0.00003 -0.00011 0.00007 -0.00001 -0.00003 67 3PX 0.00002 -0.00010 0.00004 0.00002 -0.00002 68 3PY 0.00004 -0.00013 0.00005 0.00003 -0.00001 69 3PZ 0.00001 -0.00003 0.00004 0.00000 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00003 0.00002 0.00001 0.00000 -0.00001 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00001 -0.00001 0.00000 0.00001 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00003 -0.00002 -0.00002 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 0.00001 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 -0.00001 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 -0.00002 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 0.00013 0.00134 0.00001 0.00002 0.00170 118 2PX 0.00000 0.00002 0.00044 0.00061 0.00002 119 2PY -0.00029 0.00235 0.00000 0.00002 0.00056 120 2PZ 0.00050 0.00022 0.00002 0.00003 0.00329 121 3S 0.00056 0.00350 0.00001 0.00002 0.00179 122 3PX 0.00000 0.00003 0.00046 0.00076 0.00001 123 3PY -0.00075 0.00287 0.00000 0.00001 -0.00006 124 3PZ 0.00106 0.00047 0.00001 0.00001 0.00095 125 4XX 0.00001 -0.00004 0.00000 0.00000 -0.00002 126 4YY 0.00000 -0.00009 0.00000 0.00000 -0.00001 127 4ZZ -0.00005 0.00007 0.00000 0.00000 -0.00008 128 4XY 0.00000 0.00000 -0.00003 -0.00002 0.00000 129 4XZ 0.00000 0.00000 -0.00004 0.00001 0.00000 130 4YZ -0.00001 -0.00007 0.00000 0.00000 0.00010 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 137 3PX 0.00000 -0.00004 0.00000 -0.00001 0.00000 138 3PY -0.00001 0.00001 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21227 17 2S 0.08367 0.08875 18 3PX 0.00000 0.00000 0.00042 19 3PY 0.00000 0.00000 0.00000 0.00022 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 21 3 H 1S -0.00040 -0.00490 0.00001 0.00004 0.00004 22 2S -0.00521 -0.01161 -0.00006 0.00008 0.00014 23 3PX 0.00005 0.00015 0.00000 0.00000 0.00000 24 3PY 0.00004 0.00006 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 26 4 H 1S -0.00039 -0.00469 0.00008 0.00001 0.00000 27 2S -0.00506 -0.01088 0.00013 0.00003 0.00000 28 3PX 0.00009 0.00018 0.00001 0.00000 0.00000 29 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00011 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00005 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 35 2PZ -0.00001 -0.00028 0.00000 0.00000 0.00000 36 3S -0.00031 -0.00110 -0.00001 0.00000 -0.00001 37 3PX -0.00021 -0.00018 0.00000 0.00000 0.00001 38 3PY 0.00002 0.00015 0.00000 0.00000 0.00000 39 3PZ -0.00030 -0.00036 -0.00001 0.00000 -0.00002 40 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00004 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 47 2S -0.00004 -0.00030 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 0.00002 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 0.00024 0.00000 0.00000 0.00000 57 2S 0.00024 0.00214 0.00000 0.00000 0.00002 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 0.00002 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 0.00015 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00015 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00007 0.00000 0.00000 0.00000 66 3S 0.00009 0.00095 0.00000 0.00000 0.00000 67 3PX 0.00010 0.00077 0.00000 0.00000 0.00000 68 3PY 0.00007 0.00076 0.00000 0.00000 0.00000 69 3PZ 0.00001 0.00031 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 0.00000 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 -0.00017 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 -0.00001 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 0.00000 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 -0.00174 0.00000 0.00000 0.00000 120 2PZ -0.00009 -0.00120 0.00000 0.00000 0.00001 121 3S -0.00169 -0.00509 -0.00003 0.00000 0.00003 122 3PX -0.00033 -0.00307 0.00000 0.00000 0.00000 123 3PY -0.00216 -0.00468 -0.00003 0.00003 0.00008 124 3PZ -0.00173 -0.00400 -0.00002 0.00005 0.00005 125 4XX 0.00001 0.00021 0.00000 0.00000 0.00000 126 4YY 0.00002 0.00013 0.00000 0.00000 0.00000 127 4ZZ -0.00001 -0.00027 0.00000 0.00000 0.00000 128 4XY 0.00005 0.00015 0.00000 0.00000 0.00000 129 4XZ 0.00004 0.00008 0.00000 0.00000 0.00000 130 4YZ 0.00003 0.00002 0.00000 0.00000 0.00000 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00023 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 0.00155 0.00000 0.00001 0.00000 137 3PX 0.00026 0.00217 0.00001 0.00000 0.00001 138 3PY -0.00015 0.00256 0.00002 0.00002 0.00001 139 3PZ -0.00003 0.00132 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 -0.00002 0.00092 0.00000 0.00000 0.00000 152 3PX -0.00007 -0.00005 0.00001 0.00000 0.00000 153 3PY -0.00003 0.00081 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 21 22 23 24 25 21 3 H 1S 0.21392 22 2S 0.09146 0.10020 23 3PX 0.00000 0.00000 0.00013 24 3PY 0.00000 0.00000 0.00000 0.00020 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 26 4 H 1S -0.00039 -0.00531 0.00003 0.00005 0.00000 27 2S -0.00510 -0.01250 0.00011 0.00011 -0.00005 28 3PX 0.00000 -0.00006 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 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00038 0.00000 0.00000 0.00000 36 3S 0.00009 0.00103 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00002 0.00003 0.00000 0.00000 0.00000 39 3PZ 0.00016 0.00187 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S 0.00000 0.00002 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 -0.00018 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 -0.00014 0.00000 0.00000 0.00000 63 2PX -0.00001 -0.00012 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00014 0.00000 0.00000 0.00000 65 2PZ -0.00001 0.00008 0.00000 0.00000 0.00000 66 3S -0.00037 -0.00117 -0.00001 0.00000 -0.00001 67 3PX -0.00020 -0.00043 0.00000 0.00000 -0.00001 68 3PY 0.00009 -0.00004 -0.00001 0.00000 0.00000 69 3PZ -0.00040 0.00018 0.00001 0.00001 -0.00001 70 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00030 0.00000 0.00000 0.00000 77 2S 0.00032 0.00246 0.00000 0.00001 0.00000 78 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00001 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 0.00000 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 -0.00003 0.00000 0.00000 0.00000 87 2S -0.00003 -0.00032 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 -0.00014 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00009 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00016 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 0.00032 -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 0.00244 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 -0.00533 0.00000 0.00001 -0.00001 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY -0.00018 -0.00015 0.00000 -0.00003 0.00001 124 3PZ -0.00409 -0.01245 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 -0.00053 0.00000 0.00000 0.00000 138 3PY 0.00001 0.00006 0.00000 0.00000 0.00000 139 3PZ -0.00001 -0.00026 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21361 27 2S 0.08994 0.09660 28 3PX 0.00000 0.00000 0.00033 29 3PY 0.00000 0.00000 0.00000 0.00030 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00008 0.00000 0.00000 0.00000 35 2PZ -0.00002 -0.00032 0.00000 0.00000 0.00000 36 3S -0.00042 -0.00154 -0.00001 0.00000 -0.00001 37 3PX -0.00021 -0.00010 0.00000 0.00000 0.00001 38 3PY -0.00002 0.00025 0.00000 0.00000 0.00001 39 3PZ -0.00034 -0.00054 0.00000 0.00000 -0.00002 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00005 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 0.00033 0.00000 0.00000 0.00000 47 2S 0.00033 0.00260 0.00000 0.00000 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 0.00002 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 -0.00004 0.00000 0.00000 0.00000 57 2S -0.00002 -0.00030 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 -0.00015 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00009 0.00000 0.00000 0.00000 64 2PY -0.00002 -0.00005 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00132 0.00000 -0.00002 0.00000 67 3PX 0.00002 -0.00017 0.00000 0.00000 0.00000 68 3PY -0.00063 -0.00047 0.00001 -0.00001 0.00000 69 3PZ 0.00009 0.00033 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00002 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 -0.00003 0.00000 0.00000 0.00000 77 2S -0.00003 -0.00034 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 0.00028 0.00000 0.00000 0.00000 87 2S 0.00030 0.00235 0.00001 0.00001 0.00000 88 3PX 0.00000 0.00000 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 0.00008 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 0.00082 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 -0.00069 0.00000 0.00000 0.00000 119 2PY -0.00016 -0.00247 0.00000 0.00000 0.00001 120 2PZ -0.00008 -0.00118 0.00000 0.00001 0.00001 121 3S -0.00239 -0.00601 -0.00002 -0.00001 0.00004 122 3PX -0.00004 -0.00112 0.00000 0.00000 -0.00001 123 3PY -0.00170 -0.00558 -0.00002 0.00004 0.00009 124 3PZ -0.00196 -0.00433 -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 31 32 33 34 35 31 5 C 1S 2.05267 32 2S -0.01294 0.31529 33 2PX 0.00000 0.00000 0.44342 34 2PY 0.00000 0.00000 0.00000 0.39252 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.34223 36 3S -0.03293 0.23483 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11946 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09372 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.06762 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 -0.00599 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 -0.00192 0.03151 0.05950 0.04093 0.00013 47 2S -0.00103 0.01513 0.03084 0.02090 0.00008 48 3PX -0.00016 0.00183 0.00014 0.00178 0.00000 49 3PY -0.00011 0.00125 0.00208 0.00002 -0.00001 50 3PZ 0.00000 0.00000 -0.00001 -0.00002 0.00085 51 7 H 1S -0.00191 0.03114 0.00048 0.03640 0.06357 52 2S -0.00098 0.01436 0.00024 0.01936 0.03312 53 3PX 0.00000 0.00001 0.00112 0.00001 0.00002 54 3PY -0.00010 0.00112 0.00001 -0.00005 0.00106 55 3PZ -0.00016 0.00195 0.00002 0.00165 0.00098 56 8 H 1S -0.00194 0.03140 0.07748 0.02336 0.00001 57 2S -0.00091 0.01354 0.03708 0.01122 0.00001 58 3PX -0.00021 0.00241 0.00098 0.00142 0.00000 59 3PY -0.00006 0.00070 0.00161 0.00007 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00083 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00004 -0.00009 -0.00009 -0.00003 63 2PX 0.00000 -0.00004 -0.00004 -0.00021 -0.00009 64 2PY 0.00000 -0.00009 -0.00017 -0.00006 -0.00017 65 2PZ 0.00000 -0.00007 -0.00005 -0.00015 -0.00001 66 3S 0.00006 -0.00079 -0.00200 -0.00138 -0.00010 67 3PX 0.00000 0.00001 -0.00021 -0.00133 -0.00019 68 3PY 0.00008 -0.00092 -0.00119 -0.00003 -0.00130 69 3PZ 0.00009 -0.00104 0.00021 -0.00112 -0.00008 70 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 71 4YY 0.00000 0.00000 0.00001 0.00001 0.00001 72 4ZZ 0.00000 0.00000 0.00001 0.00001 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00002 0.00001 75 4YZ 0.00000 0.00001 0.00002 0.00002 0.00001 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00008 0.00010 0.00017 0.00012 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 82 2S 0.00000 -0.00012 -0.00008 -0.00004 -0.00006 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 -0.00001 0.00000 -0.00001 87 2S 0.00000 -0.00013 0.00007 -0.00013 -0.00011 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 -0.00013 -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 -0.00109 -0.00028 97 3PX 0.00001 -0.00022 -0.00001 -0.00183 -0.00001 98 3PY 0.00006 -0.00057 -0.00139 -0.00011 -0.00172 99 3PZ 0.00009 -0.00107 0.00014 -0.00096 -0.00008 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 -0.00006 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 -0.00054 117 2S -0.00002 0.00135 0.00004 0.00575 0.01156 118 2PX 0.00000 0.00005 0.00015 0.00009 0.00018 119 2PY -0.00013 0.00481 0.00010 0.00405 0.01823 120 2PZ -0.00026 0.00993 0.00016 0.01841 0.02711 121 3S 0.00024 -0.00390 -0.00006 0.01182 0.02621 122 3PX -0.00001 0.00007 0.00339 0.00010 0.00024 123 3PY -0.00071 0.00715 0.00020 -0.00163 0.02232 124 3PZ -0.00157 0.01555 0.00013 0.02277 0.01737 125 4XX 0.00000 -0.00028 0.00000 -0.00027 -0.00030 126 4YY 0.00000 0.00005 0.00001 -0.00046 0.00059 127 4ZZ -0.00005 0.00118 0.00002 0.00218 -0.00086 128 4XY 0.00000 0.00001 0.00062 0.00000 0.00001 129 4XZ 0.00000 0.00002 0.00094 0.00002 0.00002 130 4YZ -0.00009 0.00142 0.00002 -0.00007 0.00160 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 -0.00013 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 36 37 38 39 40 36 3S 0.30468 37 3PX 0.00000 0.10069 38 3PY 0.00000 0.00000 0.07572 39 3PZ 0.00000 0.00000 0.00000 0.04635 40 4XX -0.00219 0.00000 0.00000 0.00000 0.00136 41 4YY -0.00428 0.00000 0.00000 0.00000 0.00004 42 4ZZ -0.00644 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 0.04371 0.03930 0.02322 0.00020 0.00097 47 2S 0.02341 0.03212 0.01874 0.00016 0.00134 48 3PX 0.00108 -0.00003 0.00036 0.00000 0.00002 49 3PY 0.00067 0.00048 0.00000 0.00000 -0.00008 50 3PZ 0.00000 0.00000 0.00000 0.00041 0.00000 51 7 H 1S 0.04375 0.00035 0.02627 0.03540 -0.00119 52 2S 0.02259 0.00029 0.02149 0.02953 -0.00221 53 3PX 0.00001 0.00072 0.00000 0.00000 0.00000 54 3PY 0.00070 0.00000 0.00005 0.00015 0.00000 55 3PZ 0.00105 0.00000 0.00038 -0.00009 -0.00005 56 8 H 1S 0.04700 0.05125 0.01348 0.00002 0.00245 57 2S 0.02417 0.03811 0.00960 0.00002 0.00239 58 3PX 0.00143 -0.00002 0.00029 0.00000 0.00003 59 3PY 0.00038 0.00037 0.00017 0.00000 -0.00004 60 3PZ 0.00000 0.00000 0.00000 0.00041 0.00000 61 9 C 1S 0.00006 0.00011 0.00008 0.00000 0.00000 62 2S -0.00073 -0.00129 -0.00090 0.00006 0.00001 63 2PX -0.00017 -0.00025 -0.00143 -0.00011 0.00001 64 2PY -0.00150 -0.00123 -0.00003 -0.00126 0.00002 65 2PZ -0.00165 0.00011 -0.00109 -0.00007 0.00001 66 3S -0.00142 -0.00497 -0.00257 0.00094 0.00016 67 3PX 0.00092 -0.00013 -0.00201 0.00048 0.00005 68 3PY -0.00279 -0.00204 0.00030 -0.00215 0.00014 69 3PZ -0.00412 0.00094 -0.00190 0.00004 0.00010 70 4XX -0.00012 -0.00005 -0.00016 -0.00009 0.00000 71 4YY -0.00001 0.00005 0.00007 0.00004 0.00000 72 4ZZ 0.00012 0.00010 0.00011 0.00003 0.00000 73 4XY -0.00003 -0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00001 0.00004 0.00001 0.00000 75 4YZ 0.00007 0.00005 0.00005 0.00002 0.00000 76 10 H 1S 0.00009 0.00002 0.00008 0.00009 0.00000 77 2S 0.00099 0.00047 0.00090 0.00064 -0.00001 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S -0.00038 0.00004 -0.00060 0.00002 0.00000 82 2S -0.00130 0.00023 -0.00047 -0.00011 0.00000 83 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 84 3PY -0.00002 -0.00001 -0.00001 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S -0.00036 -0.00042 0.00006 -0.00024 0.00000 87 2S -0.00120 0.00018 -0.00011 -0.00054 0.00004 88 3PX -0.00001 -0.00001 0.00000 -0.00001 0.00000 89 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 90 3PZ -0.00001 0.00001 0.00000 0.00000 0.00000 91 13 C 1S 0.00006 0.00006 0.00011 0.00000 0.00000 92 2S -0.00084 -0.00080 -0.00140 0.00007 0.00000 93 2PX -0.00025 -0.00001 -0.00101 -0.00004 0.00000 94 2PY -0.00141 -0.00096 -0.00100 -0.00136 0.00001 95 2PZ -0.00129 0.00013 -0.00143 -0.00007 0.00000 96 3S -0.00158 -0.00364 -0.00135 0.00012 0.00005 97 3PX -0.00017 0.00037 -0.00247 0.00074 0.00004 98 3PY -0.00139 -0.00235 0.00018 -0.00264 0.00003 99 3PZ -0.00374 0.00058 -0.00231 0.00005 0.00005 100 4XX -0.00002 0.00001 -0.00020 -0.00007 0.00000 101 4YY -0.00007 -0.00003 0.00009 0.00004 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 0.00002 0.00000 106 14 H 1S -0.00034 0.00001 -0.00067 0.00002 0.00000 107 2S -0.00097 -0.00001 -0.00057 -0.00013 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 0.00143 0.00059 -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 0.00023 0.00110 -0.00017 118 2PX 0.00004 -0.00196 0.00000 0.00003 0.00001 119 2PY 0.00216 0.00005 -0.00155 0.00577 -0.00027 120 2PZ 0.00514 0.00004 0.00594 0.00529 -0.00040 121 3S -0.04546 -0.00022 -0.00081 0.00355 -0.00129 122 3PX 0.00004 -0.00034 -0.00001 0.00006 -0.00001 123 3PY -0.00031 0.00014 -0.00553 0.00865 -0.00106 124 3PZ 0.00227 0.00002 0.00841 0.00051 -0.00183 125 4XX -0.00082 -0.00001 -0.00036 -0.00027 0.00002 126 4YY 0.00034 0.00001 -0.00074 0.00098 0.00002 127 4ZZ 0.00216 0.00002 0.00178 -0.00063 -0.00005 128 4XY 0.00001 0.00040 0.00000 0.00000 0.00000 129 4XZ 0.00001 0.00064 0.00000 0.00000 0.00000 130 4YZ 0.00079 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 0.00001 0.00000 136 3S -0.00012 0.00128 -0.00050 0.00003 0.00004 137 3PX -0.00204 -0.00068 -0.00072 0.00080 0.00008 138 3PY -0.00106 -0.00069 -0.00008 0.00005 0.00000 139 3PZ 0.00015 -0.00027 0.00083 -0.00002 0.00001 140 4XX -0.00001 -0.00002 -0.00004 -0.00002 0.00000 141 4YY -0.00001 -0.00001 0.00002 0.00001 0.00000 142 4ZZ 0.00001 0.00001 0.00001 0.00000 0.00000 143 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 144 4XZ -0.00001 0.00002 -0.00002 0.00000 0.00000 145 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00001 -0.00003 0.00000 0.00000 0.00000 148 2PX -0.00001 -0.00004 0.00001 0.00001 0.00000 149 2PY -0.00001 -0.00002 -0.00001 0.00000 0.00000 150 2PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 151 3S -0.00021 -0.00040 -0.00002 0.00003 0.00000 152 3PX -0.00012 -0.00046 0.00007 0.00012 0.00000 153 3PY -0.00010 -0.00015 -0.00010 0.00001 0.00000 154 3PZ 0.00000 -0.00016 0.00009 0.00000 0.00000 155 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00059 42 4ZZ 0.00009 0.00165 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 0.00178 46 6 H 1S -0.00053 -0.00112 0.00337 0.00002 0.00001 47 2S -0.00003 -0.00209 0.00061 0.00000 0.00000 48 3PX -0.00007 -0.00004 0.00003 0.00000 0.00000 49 3PY 0.00000 -0.00001 0.00005 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00006 51 7 H 1S -0.00020 0.00082 0.00003 0.00005 0.00327 52 2S 0.00006 0.00144 0.00000 0.00001 0.00059 53 3PX 0.00000 0.00000 -0.00006 -0.00002 0.00000 54 3PY 0.00000 -0.00010 0.00000 0.00000 0.00002 55 3PZ -0.00003 0.00001 0.00000 0.00000 0.00006 56 8 H 1S -0.00112 -0.00115 0.00241 0.00000 0.00000 57 2S -0.00101 -0.00202 0.00042 0.00000 0.00000 58 3PX -0.00007 -0.00005 0.00003 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00005 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00001 -0.00001 0.00002 0.00002 0.00000 64 2PY 0.00001 -0.00001 0.00003 0.00002 0.00000 65 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 66 3S -0.00003 -0.00011 0.00007 -0.00001 -0.00003 67 3PX 0.00002 -0.00010 0.00004 0.00002 -0.00002 68 3PY 0.00004 -0.00013 0.00005 0.00003 -0.00001 69 3PZ 0.00001 -0.00003 0.00004 0.00000 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00001 -0.00001 0.00000 0.00001 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S -0.00003 0.00002 0.00001 0.00000 -0.00001 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00003 -0.00002 -0.00002 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 0.00001 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 0.00012 0.00134 0.00001 0.00002 0.00170 118 2PX 0.00000 0.00002 0.00044 0.00061 0.00002 119 2PY -0.00029 0.00235 0.00000 0.00002 0.00056 120 2PZ 0.00050 0.00022 0.00002 0.00003 0.00329 121 3S 0.00055 0.00350 0.00001 0.00002 0.00179 122 3PX 0.00001 0.00003 0.00046 0.00076 0.00001 123 3PY -0.00075 0.00287 0.00000 0.00001 -0.00006 124 3PZ 0.00106 0.00047 0.00001 0.00001 0.00095 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 0.21361 47 2S 0.08995 0.09660 48 3PX 0.00000 0.00000 0.00033 49 3PY 0.00000 0.00000 0.00000 0.00030 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 51 7 H 1S -0.00039 -0.00510 0.00000 0.00005 0.00004 52 2S -0.00531 -0.01250 -0.00006 0.00008 0.00014 53 3PX 0.00003 0.00011 0.00000 0.00000 0.00000 54 3PY 0.00005 0.00011 0.00000 0.00000 0.00000 55 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 56 8 H 1S -0.00039 -0.00506 0.00009 0.00000 0.00000 57 2S -0.00469 -0.01088 0.00018 -0.00002 0.00000 58 3PX 0.00008 0.00013 0.00001 0.00000 0.00000 59 3PY 0.00001 0.00003 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 -0.00015 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00009 0.00000 0.00000 0.00000 64 2PY -0.00002 -0.00005 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00132 0.00000 -0.00002 0.00000 67 3PX 0.00002 -0.00017 0.00000 0.00000 0.00000 68 3PY -0.00063 -0.00047 0.00001 -0.00001 0.00000 69 3PZ 0.00009 0.00033 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00002 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 -0.00003 0.00000 0.00000 0.00000 82 2S -0.00003 -0.00034 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00028 0.00000 0.00000 0.00000 87 2S 0.00030 0.00235 0.00001 0.00001 0.00000 88 3PX 0.00000 0.00000 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 0.00008 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 0.00022 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 -0.00016 -0.00247 0.00000 0.00000 0.00001 120 2PZ -0.00008 -0.00118 0.00000 0.00001 0.00001 121 3S -0.00239 -0.00601 -0.00002 -0.00001 0.00004 122 3PX -0.00004 -0.00112 0.00000 0.00000 -0.00001 123 3PY -0.00170 -0.00558 -0.00002 0.00004 0.00009 124 3PZ -0.00197 -0.00433 -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 0.00016 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 51 52 53 54 55 51 7 H 1S 0.21392 52 2S 0.09146 0.10019 53 3PX 0.00000 0.00000 0.00013 54 3PY 0.00000 0.00000 0.00000 0.00020 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 56 8 H 1S -0.00040 -0.00521 0.00005 0.00004 0.00000 57 2S -0.00490 -0.01161 0.00015 0.00006 -0.00005 58 3PX 0.00001 -0.00006 0.00000 0.00000 0.00000 59 3PY 0.00004 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 -0.00014 0.00000 0.00000 0.00000 63 2PX -0.00001 -0.00012 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00014 0.00000 0.00000 0.00000 65 2PZ -0.00001 0.00008 0.00000 0.00000 0.00000 66 3S -0.00037 -0.00117 -0.00001 0.00000 -0.00001 67 3PX -0.00020 -0.00043 0.00000 0.00000 -0.00001 68 3PY 0.00009 -0.00004 -0.00001 0.00000 0.00000 69 3PZ -0.00040 0.00019 0.00001 0.00001 -0.00001 70 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00030 0.00000 0.00000 0.00000 82 2S 0.00032 0.00246 0.00000 0.00001 0.00000 83 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 87 2S -0.00003 -0.00032 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 -0.00014 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00009 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00016 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 0.00032 -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 0.00027 0.00000 0.00000 0.00000 107 2S 0.00037 0.00244 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 0.00002 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 -0.00018 -0.00015 0.00000 -0.00003 0.00001 124 3PZ -0.00409 -0.01245 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 -0.00053 0.00000 0.00000 0.00000 138 3PY 0.00001 0.00007 0.00000 0.00000 0.00000 139 3PZ -0.00001 -0.00026 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.21227 57 2S 0.08367 0.08875 58 3PX 0.00000 0.00000 0.00042 59 3PY 0.00000 0.00000 0.00000 0.00022 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 0.00008 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00015 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00015 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00007 0.00000 0.00000 0.00000 66 3S 0.00009 0.00095 0.00000 0.00000 0.00000 67 3PX 0.00010 0.00077 0.00000 0.00000 0.00000 68 3PY 0.00007 0.00076 0.00000 0.00000 0.00000 69 3PZ 0.00001 0.00031 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 82 2S 0.00000 0.00002 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00001 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 -0.00174 0.00000 0.00000 0.00000 120 2PZ -0.00009 -0.00120 0.00000 0.00000 0.00001 121 3S -0.00169 -0.00509 -0.00003 0.00000 0.00003 122 3PX -0.00033 -0.00307 0.00000 0.00000 0.00000 123 3PY -0.00216 -0.00467 -0.00003 0.00003 0.00008 124 3PZ -0.00173 -0.00400 -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 0.00026 0.00217 0.00001 0.00000 0.00001 138 3PY -0.00015 0.00256 0.00002 0.00002 0.00001 139 3PZ -0.00003 0.00132 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 -0.00002 0.00092 0.00000 0.00000 0.00000 152 3PX -0.00007 -0.00005 0.00001 0.00000 0.00000 153 3PY -0.00003 0.00081 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 61 62 63 64 65 61 9 C 1S 2.05267 62 2S -0.01291 0.31601 63 2PX 0.00000 0.00000 0.33365 64 2PY 0.00000 0.00000 0.00000 0.40533 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.43938 66 3S -0.03286 0.23314 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.06297 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09859 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.11451 70 4XX -0.00110 -0.00588 0.00000 0.00000 0.00000 71 4YY -0.00110 -0.00557 0.00000 0.00000 0.00000 72 4ZZ -0.00110 -0.00550 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 -0.00191 0.03121 0.00003 0.03174 0.06874 77 2S -0.00097 0.01430 -0.00001 0.01645 0.03600 78 3PX 0.00000 0.00000 0.00080 0.00004 0.00004 79 3PY -0.00008 0.00097 0.00002 -0.00002 0.00184 80 3PZ -0.00018 0.00212 0.00001 0.00164 0.00049 81 11 H 1S -0.00191 0.03121 0.00003 0.03176 0.06872 82 2S -0.00097 0.01430 -0.00001 0.01646 0.03599 83 3PX 0.00000 0.00000 0.00080 0.00004 0.00004 84 3PY -0.00008 0.00097 0.00002 -0.00002 0.00184 85 3PZ -0.00018 0.00211 0.00001 0.00164 0.00049 86 12 H 1S -0.00193 0.03147 0.05429 0.04637 0.00000 87 2S -0.00107 0.01496 0.02767 0.02398 0.00000 88 3PX -0.00014 0.00166 0.00057 0.00187 0.00000 89 3PY -0.00013 0.00144 0.00134 -0.00005 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00115 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 -0.00180 -0.00577 -0.00040 0.00000 97 3PX 0.00022 -0.00130 -0.00164 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 0.01311 0.00430 0.00000 118 2PX -0.00030 0.01135 0.03551 0.01589 0.00000 119 2PY -0.00010 0.00388 0.01607 0.00146 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00007 121 3S 0.00012 -0.00226 0.02907 0.00904 0.00000 122 3PX -0.00161 0.01635 0.02464 0.01950 0.00000 123 3PY -0.00064 0.00647 0.02016 -0.00267 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00278 125 4XX -0.00007 0.00151 -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 66 67 68 69 70 66 3S 0.29873 67 3PX 0.00000 0.04222 68 3PY 0.00000 0.00000 0.07770 69 3PZ 0.00000 0.00000 0.00000 0.09332 70 4XX -0.00655 0.00000 0.00000 0.00000 0.00182 71 4YY -0.00377 0.00000 0.00000 0.00000 0.00006 72 4ZZ -0.00249 0.00000 0.00000 0.00000 -0.00025 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 0.04403 -0.00031 0.01845 0.04405 -0.00114 77 2S 0.02331 -0.00024 0.01518 0.03617 -0.00216 78 3PX 0.00000 0.00039 0.00001 0.00001 0.00000 79 3PY 0.00053 0.00000 0.00010 0.00042 -0.00001 80 3PZ 0.00123 0.00000 0.00034 -0.00004 -0.00005 81 11 H 1S 0.04403 -0.00031 0.01846 0.04403 -0.00114 82 2S 0.02331 -0.00024 0.01519 0.03616 -0.00216 83 3PX 0.00000 0.00039 0.00001 0.00001 0.00000 84 3PY 0.00053 0.00000 0.00010 0.00042 -0.00001 85 3PZ 0.00123 0.00000 0.00034 -0.00004 -0.00005 86 12 H 1S 0.04498 0.03003 0.03231 0.00000 0.00013 87 2S 0.02532 0.02459 0.02607 0.00000 0.00075 88 3PX 0.00088 -0.00012 0.00042 0.00000 0.00001 89 3PY 0.00088 0.00020 -0.00001 0.00000 -0.00012 90 3PZ 0.00000 0.00000 0.00000 0.00071 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 -0.00380 -0.00878 -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 0.00026 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 -0.00021 0.00000 112 2S -0.00098 -0.00034 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 0.00505 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 0.00138 0.00300 0.00754 0.00000 0.00149 123 3PY 0.00165 0.00721 -0.00494 0.00000 0.00275 124 3PZ 0.00000 0.00000 0.00000 -0.00176 0.00000 125 4XX 0.00250 -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 71 72 73 74 75 71 4YY 0.00056 72 4ZZ 0.00007 0.00136 73 4XY 0.00000 0.00000 0.00163 74 4XZ 0.00000 0.00000 0.00000 0.00025 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00121 76 10 H 1S -0.00083 0.00167 0.00000 -0.00001 0.00308 77 2S -0.00048 0.00197 0.00000 0.00000 0.00057 78 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 79 3PY 0.00000 -0.00007 0.00000 0.00000 0.00002 80 3PZ -0.00007 0.00002 0.00000 0.00000 0.00003 81 11 H 1S -0.00083 0.00167 0.00000 -0.00001 0.00309 82 2S -0.00048 0.00197 0.00000 0.00000 0.00057 83 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 84 3PY 0.00000 -0.00007 0.00000 0.00000 0.00002 85 3PZ -0.00007 0.00002 0.00000 0.00000 0.00003 86 12 H 1S 0.00024 -0.00118 0.00345 0.00000 0.00000 87 2S 0.00057 -0.00217 0.00062 0.00000 0.00000 88 3PX -0.00002 -0.00005 0.00005 0.00000 0.00000 89 3PY -0.00001 -0.00001 0.00005 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00007 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 0.00002 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 0.00018 -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 76 77 78 79 80 76 10 H 1S 0.21387 77 2S 0.09098 0.09941 78 3PX 0.00000 0.00000 0.00011 79 3PY 0.00000 0.00000 0.00000 0.00025 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 81 11 H 1S -0.00040 -0.00530 0.00000 0.00000 0.00008 82 2S -0.00530 -0.01261 0.00000 0.00000 0.00016 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00008 0.00016 0.00000 0.00000 0.00001 86 12 H 1S -0.00039 -0.00521 0.00003 0.00005 0.00000 87 2S -0.00503 -0.01213 0.00012 0.00011 -0.00005 88 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 89 3PY 0.00005 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 -0.00015 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 0.00001 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 0.00272 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 -0.00098 0.00000 0.00000 0.00000 118 2PX -0.00011 -0.00159 0.00001 0.00000 0.00000 119 2PY -0.00012 -0.00203 0.00000 0.00000 0.00000 120 2PZ -0.00006 -0.00107 0.00000 0.00000 0.00000 121 3S -0.00192 -0.00459 0.00004 0.00000 -0.00002 122 3PX -0.00232 -0.00514 0.00007 0.00004 -0.00003 123 3PY -0.00161 -0.00539 0.00007 0.00002 -0.00001 124 3PZ -0.00035 -0.00214 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 0.00017 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 81 82 83 84 85 81 11 H 1S 0.21387 82 2S 0.09098 0.09941 83 3PX 0.00000 0.00000 0.00011 84 3PY 0.00000 0.00000 0.00000 0.00025 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 86 12 H 1S -0.00039 -0.00521 0.00003 0.00005 0.00000 87 2S -0.00503 -0.01213 0.00012 0.00011 -0.00005 88 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 89 3PY 0.00005 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 -0.00015 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 0.00001 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 0.00272 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 -0.00159 0.00001 0.00000 0.00000 119 2PY -0.00012 -0.00203 0.00000 0.00000 0.00000 120 2PZ -0.00006 -0.00108 0.00000 0.00000 0.00000 121 3S -0.00192 -0.00459 0.00004 0.00000 -0.00002 122 3PX -0.00232 -0.00513 0.00007 0.00004 -0.00003 123 3PY -0.00161 -0.00539 0.00007 0.00002 -0.00001 124 3PZ -0.00035 -0.00214 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 0.00017 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 86 87 88 89 90 86 12 H 1S 0.21330 87 2S 0.08941 0.09541 88 3PX 0.00000 0.00000 0.00035 89 3PY 0.00000 0.00000 0.00000 0.00025 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 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 0.00173 0.00000 0.00000 0.00000 97 3PX 0.00003 0.00088 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 91 92 93 94 95 91 13 C 1S 2.05186 92 2S -0.01246 0.31760 93 2PX 0.00000 0.00000 0.34115 94 2PY 0.00000 0.00000 0.00000 0.37949 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 0.07249 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 0.12498 100 4XX -0.00111 -0.00509 0.00000 0.00000 0.00000 101 4YY -0.00108 -0.00565 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 0.03126 0.00136 0.03151 0.06782 107 2S -0.00089 0.01325 0.00058 0.01495 0.03279 108 3PX 0.00000 0.00004 0.00072 -0.00001 0.00002 109 3PY -0.00007 0.00094 0.00001 -0.00001 0.00193 110 3PZ -0.00018 0.00208 0.00007 0.00172 0.00050 111 15 H 1S -0.00188 0.03126 0.00136 0.03146 0.06787 112 2S -0.00089 0.01325 0.00058 0.01493 0.03281 113 3PX 0.00000 0.00004 0.00072 -0.00001 0.00002 114 3PY -0.00007 0.00093 0.00001 -0.00001 0.00193 115 3PZ -0.00018 0.00208 0.00007 0.00172 0.00050 116 16 N 1S 0.00000 -0.00006 -0.00037 -0.00034 0.00000 117 2S -0.00002 0.00132 0.00813 0.00731 0.00000 118 2PX -0.00022 0.00853 0.01615 0.02125 0.00000 119 2PY -0.00016 0.00681 0.01924 0.01002 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 121 3S 0.00037 -0.00348 0.01500 0.01804 0.00000 122 3PX -0.00127 0.01318 0.00777 0.02737 0.00000 123 3PY -0.00082 0.01027 0.02211 0.00266 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 0.03305 0.00963 0.00000 133 2PX -0.00130 0.02192 0.04613 0.02193 0.00000 134 2PY -0.00030 0.00490 0.02047 -0.00023 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00351 136 3S 0.00051 0.00233 0.03256 0.00953 0.00000 137 3PX 0.00141 0.00127 0.00115 0.00273 0.00000 138 3PY 0.00037 -0.00022 0.00208 0.00067 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 0.00122 0.00107 -0.00002 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 -0.00003 -0.00001 0.00000 148 2PX 0.00000 -0.00004 -0.00021 -0.00006 0.00000 149 2PY 0.00000 -0.00002 -0.00004 -0.00001 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 151 3S 0.00000 0.00031 -0.00091 -0.00024 0.00000 152 3PX 0.00004 -0.00062 -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 0.39742 97 3PX 0.00000 0.07001 98 3PY 0.00000 0.00000 0.06036 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 0.04611 0.00141 0.01634 0.04610 -0.00114 107 2S 0.02393 0.00092 0.01227 0.03517 -0.00212 108 3PX 0.00003 0.00039 -0.00001 0.00000 0.00000 109 3PY 0.00052 0.00000 0.00002 0.00046 -0.00001 110 3PZ 0.00126 0.00003 0.00032 -0.00005 -0.00005 111 15 H 1S 0.04611 0.00141 0.01631 0.04613 -0.00114 112 2S 0.02392 0.00092 0.01225 0.03518 -0.00212 113 3PX 0.00003 0.00039 -0.00001 0.00000 0.00000 114 3PY 0.00052 0.00000 0.00002 0.00046 -0.00001 115 3PZ 0.00126 0.00003 0.00032 -0.00005 -0.00005 116 16 N 1S 0.00094 0.00012 -0.00003 0.00000 -0.00002 117 2S -0.01321 -0.00131 0.00052 0.00000 0.00077 118 2PX 0.00825 0.00193 0.00965 0.00000 -0.00051 119 2PY 0.00160 0.00840 0.00032 0.00000 0.00193 120 2PZ 0.00000 0.00000 0.00000 -0.00189 0.00000 121 3S -0.05116 -0.00572 0.00282 0.00000 0.00277 122 3PX 0.00833 -0.00143 0.01379 0.00000 -0.00056 123 3PY -0.00451 0.01039 -0.00393 0.00000 0.00306 124 3PZ 0.00000 0.00000 0.00000 -0.00137 0.00000 125 4XX 0.00126 -0.00037 0.00129 0.00000 0.00004 126 4YY 0.00072 0.00154 -0.00075 0.00000 -0.00008 127 4ZZ -0.00049 -0.00056 -0.00029 0.00000 -0.00003 128 4XY 0.00106 0.00008 0.00001 0.00000 -0.00007 129 4XZ 0.00000 0.00000 0.00000 0.00049 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00050 0.00000 131 17 C 1S 0.00288 0.00079 -0.00003 0.00000 -0.00016 132 2S -0.01769 0.00530 0.00370 0.00000 0.00247 133 2PX 0.04255 0.01427 0.01370 0.00000 -0.00004 134 2PY 0.00989 0.01656 -0.00368 0.00000 0.00211 135 2PZ 0.00000 0.00000 0.00000 0.00212 0.00000 136 3S -0.04313 0.01293 0.00431 0.00000 0.00313 137 3PX -0.03874 -0.00061 -0.00344 0.00000 0.00045 138 3PY -0.00978 0.00111 0.00269 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 0.00030 -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 -0.00495 -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 -0.01617 -0.01681 -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 -0.00086 0.00166 0.00004 0.00009 0.00295 107 2S -0.00040 0.00184 0.00001 0.00002 0.00055 108 3PX 0.00000 0.00000 -0.00004 0.00001 0.00000 109 3PY 0.00000 -0.00005 0.00000 0.00000 0.00002 110 3PZ -0.00007 0.00003 0.00000 0.00000 0.00003 111 15 H 1S -0.00086 0.00167 0.00004 0.00009 0.00295 112 2S -0.00040 0.00185 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 0.21272 107 2S 0.08458 0.08900 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 -0.00097 0.00000 0.00000 0.00000 118 2PX -0.00005 -0.00080 0.00000 0.00001 0.00000 119 2PY -0.00017 -0.00272 0.00000 0.00001 0.00000 120 2PZ -0.00006 -0.00108 0.00000 0.00000 0.00000 121 3S -0.00238 -0.00572 0.00002 0.00001 -0.00003 122 3PX -0.00144 -0.00291 0.00001 0.00006 -0.00002 123 3PY -0.00283 -0.00790 0.00006 0.00007 -0.00003 124 3PZ -0.00041 -0.00220 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 0.00003 -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 -0.00188 0.00003 0.00001 0.00000 135 2PZ -0.00003 -0.00131 0.00001 0.00001 0.00000 136 3S -0.00316 -0.00740 0.00009 0.00001 -0.00005 137 3PX -0.00030 -0.00020 -0.00001 -0.00001 -0.00002 138 3PY -0.00094 -0.00270 0.00004 0.00000 0.00000 139 3PZ -0.00167 -0.00486 0.00005 0.00001 0.00000 140 4XX -0.00001 -0.00024 0.00000 0.00000 0.00000 141 4YY 0.00003 0.00028 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00008 0.00000 0.00000 0.00000 143 4XY 0.00005 0.00008 0.00000 0.00000 0.00000 144 4XZ 0.00006 0.00019 0.00000 0.00000 0.00000 145 4YZ 0.00004 0.00011 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00001 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00015 0.00000 0.00000 0.00000 149 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 150 2PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 151 3S 0.00003 0.00003 0.00000 0.00000 0.00000 152 3PX 0.00011 0.00098 0.00000 0.00000 0.00000 153 3PY -0.00005 -0.00048 0.00000 0.00000 0.00000 154 3PZ -0.00008 -0.00084 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 0.08900 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 -0.00272 0.00000 0.00001 0.00000 120 2PZ -0.00006 -0.00108 0.00000 0.00000 0.00000 121 3S -0.00238 -0.00572 0.00002 0.00001 -0.00003 122 3PX -0.00144 -0.00291 0.00001 0.00006 -0.00002 123 3PY -0.00283 -0.00790 0.00006 0.00007 -0.00003 124 3PZ -0.00041 -0.00220 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 -0.00188 0.00003 0.00001 0.00000 135 2PZ -0.00003 -0.00131 0.00001 0.00001 0.00000 136 3S -0.00316 -0.00740 0.00009 0.00001 -0.00005 137 3PX -0.00030 -0.00019 -0.00001 -0.00001 -0.00002 138 3PY -0.00094 -0.00270 0.00004 0.00000 0.00000 139 3PZ -0.00167 -0.00486 0.00005 0.00001 0.00000 140 4XX -0.00001 -0.00024 0.00000 0.00000 0.00000 141 4YY 0.00003 0.00028 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00008 0.00000 0.00000 0.00000 143 4XY 0.00005 0.00008 0.00000 0.00000 0.00000 144 4XZ 0.00006 0.00019 0.00000 0.00000 0.00000 145 4YZ 0.00004 0.00011 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00001 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00015 0.00000 0.00000 0.00000 149 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 150 2PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 151 3S 0.00003 0.00003 0.00000 0.00000 0.00000 152 3PX 0.00011 0.00098 0.00000 0.00000 0.00000 153 3PY -0.00005 -0.00048 0.00000 0.00000 0.00000 154 3PZ -0.00008 -0.00084 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 0.52288 119 2PY 0.00000 0.00000 0.00000 0.52785 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.53768 121 3S -0.04002 0.39680 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 0.16083 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.16512 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 -0.00293 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 0.67811 122 3PX 0.00000 0.18021 123 3PY 0.00000 0.00000 0.18635 124 3PZ 0.00000 0.00000 0.00000 0.19172 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 -0.00641 0.00000 0.00000 0.00000 -0.00018 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 C 1S 0.00001 0.00012 0.00000 0.00000 0.00000 132 2S -0.00035 -0.00208 0.00001 0.00000 0.00003 133 2PX -0.00282 -0.00306 -0.00060 0.00000 0.00014 134 2PY -0.00035 0.00006 0.00038 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 -0.00055 0.00000 136 3S -0.00035 -0.00910 0.00016 0.00000 0.00031 137 3PX -0.00454 -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 -0.00020 -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 0.34967 133 2PX 0.00000 0.00000 0.42698 134 2PY 0.00000 0.00000 0.00000 0.38328 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.36007 136 3S -0.02326 0.18574 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 -0.01755 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 -0.00058 0.00000 0.00000 0.00000 141 4YY -0.00101 -0.01009 0.00000 0.00000 0.00000 142 4ZZ -0.00089 -0.01296 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 -0.00105 -0.00365 -0.00095 0.00000 147 2S -0.00087 0.01268 0.03656 0.00903 0.00000 148 2PX -0.00517 0.05951 0.04614 0.05937 0.00000 149 2PY -0.00146 0.01778 0.05827 0.00880 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.05478 151 3S -0.00493 0.01518 0.03249 0.00930 0.00000 152 3PX -0.00911 0.06083 0.00546 0.02969 0.00000 153 3PY -0.00278 0.01975 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 0.00562 0.00048 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00679 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00172 136 137 138 139 140 136 3S 0.20649 137 3PX 0.00000 0.10627 138 3PY 0.00000 0.00000 0.10154 139 3PZ 0.00000 0.00000 0.00000 0.11600 140 4XX -0.00285 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 -0.03207 -0.02825 -0.00944 0.00000 0.00442 148 2PX 0.03207 -0.00262 0.00317 0.00000 -0.00589 149 2PY 0.00708 0.00298 0.03046 0.00000 0.00087 150 2PZ 0.00000 0.00000 0.00000 0.04901 0.00000 151 3S -0.09118 -0.03886 -0.01220 0.00000 0.00781 152 3PX 0.04474 0.01743 0.00369 0.00000 -0.00372 153 3PY 0.01113 0.00296 0.05200 0.00000 0.00055 154 3PZ 0.00000 0.00000 0.00000 0.07437 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 0.56213 149 2PY 0.00000 0.00000 0.00000 0.44528 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.42977 151 3S -0.04983 0.48312 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 0.11925 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 0.88586 152 3PX 0.00000 0.14520 153 3PY 0.00000 0.00000 0.12526 154 3PZ 0.00000 0.00000 0.00000 0.12286 155 4XX -0.01905 0.00000 0.00000 0.00000 0.00390 156 4YY -0.01332 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 1.99208 2 2S 0.69457 3 2PX 0.77307 4 2PY 0.69676 5 2PZ 0.62063 6 3S 0.61495 7 3PX 0.36049 8 3PY 0.27309 9 3PZ 0.18362 10 4XX -0.00812 11 4YY -0.01193 12 4ZZ -0.00597 13 4XY 0.00943 14 4XZ 0.00185 15 4YZ 0.01366 16 2 H 1S 0.52215 17 2S 0.26123 18 3PX 0.00680 19 3PY 0.00367 20 3PZ 0.00165 21 3 H 1S 0.52550 22 2S 0.27897 23 3PX 0.00230 24 3PY 0.00337 25 3PZ 0.00620 26 4 H 1S 0.52491 27 2S 0.27570 28 3PX 0.00546 29 3PY 0.00481 30 3PZ 0.00164 31 5 C 1S 1.99208 32 2S 0.69457 33 2PX 0.77307 34 2PY 0.69679 35 2PZ 0.62061 36 3S 0.61495 37 3PX 0.36048 38 3PY 0.27313 39 3PZ 0.18359 40 4XX -0.00812 41 4YY -0.01193 42 4ZZ -0.00597 43 4XY 0.00943 44 4XZ 0.00185 45 4YZ 0.01366 46 6 H 1S 0.52491 47 2S 0.27570 48 3PX 0.00546 49 3PY 0.00481 50 3PZ 0.00164 51 7 H 1S 0.52550 52 2S 0.27897 53 3PX 0.00230 54 3PY 0.00337 55 3PZ 0.00620 56 8 H 1S 0.52215 57 2S 0.26123 58 3PX 0.00680 59 3PY 0.00367 60 3PZ 0.00165 61 9 C 1S 1.99212 62 2S 0.69528 63 2PX 0.60756 64 2PY 0.71575 65 2PZ 0.76729 66 3S 0.60999 67 3PX 0.16557 68 3PY 0.29135 69 3PZ 0.35016 70 4XX -0.00492 71 4YY -0.01209 72 4ZZ -0.00848 73 4XY 0.01290 74 4XZ 0.00208 75 4YZ 0.00981 76 10 H 1S 0.52538 77 2S 0.27738 78 3PX 0.00169 79 3PY 0.00419 80 3PZ 0.00605 81 11 H 1S 0.52538 82 2S 0.27738 83 3PX 0.00169 84 3PY 0.00419 85 3PZ 0.00604 86 12 H 1S 0.52430 87 2S 0.27392 88 3PX 0.00555 89 3PY 0.00411 90 3PZ 0.00228 91 13 C 1S 1.99236 92 2S 0.69444 93 2PX 0.62609 94 2PY 0.67485 95 2PZ 0.78775 96 3S 0.55969 97 3PX 0.16433 98 3PY 0.20935 99 3PZ 0.36892 100 4XX -0.00158 101 4YY -0.00992 102 4ZZ -0.00827 103 4XY 0.01531 104 4XZ 0.00439 105 4YZ 0.01102 106 14 H 1S 0.51995 107 2S 0.24854 108 3PX 0.00159 109 3PY 0.00416 110 3PZ 0.00619 111 15 H 1S 0.51995 112 2S 0.24854 113 3PX 0.00159 114 3PY 0.00416 115 3PZ 0.00619 116 16 N 1S 1.99180 117 2S 0.78079 118 2PX 0.81236 119 2PY 0.81929 120 2PZ 0.83214 121 3S 0.89656 122 3PX 0.41731 123 3PY 0.41572 124 3PZ 0.42411 125 4XX -0.00354 126 4YY -0.00515 127 4ZZ -0.00294 128 4XY 0.01279 129 4XZ 0.00790 130 4YZ 0.01193 131 17 C 1S 1.99209 132 2S 0.72394 133 2PX 0.76744 134 2PY 0.65635 135 2PZ 0.60707 136 3S 0.33046 137 3PX -0.00516 138 3PY 0.24528 139 3PZ 0.33940 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 0.87994 149 2PY 0.69033 150 2PZ 0.65764 151 3S 1.18711 152 3PX 0.39493 153 3PY 0.37652 154 3PZ 0.37855 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 4.953230 0.387874 0.388591 0.389962 -0.044235 -0.003306 2 H 0.387874 0.469104 -0.021625 -0.020522 -0.002666 -0.000364 3 H 0.388591 -0.021625 0.497764 -0.022786 0.003664 0.000032 4 H 0.389962 -0.020522 -0.022786 0.490826 -0.003306 0.003296 5 C -0.044235 -0.002666 0.003664 -0.003306 4.953251 0.389959 6 H -0.003306 -0.000364 0.000032 0.003296 0.389959 0.490832 7 H 0.003664 0.000028 -0.000188 0.000031 0.388592 -0.022786 8 H -0.002666 0.002642 0.000028 -0.000364 0.387870 -0.020521 9 C -0.043507 0.003514 -0.002733 -0.002936 -0.043508 -0.002937 10 H -0.002943 0.000025 0.003116 -0.000403 0.003738 0.000031 11 H 0.003738 -0.000174 0.000013 0.000031 -0.002943 -0.000402 12 H -0.003002 -0.000007 -0.000382 0.002961 -0.003002 0.002960 13 C -0.042368 -0.006134 -0.001308 0.003880 -0.042373 0.003880 14 H 0.003575 0.000105 0.000014 -0.000144 -0.002910 -0.000047 15 H -0.002910 -0.000259 0.003114 -0.000047 0.003575 -0.000144 16 N 0.229818 -0.027978 -0.029749 -0.028173 0.229819 -0.028173 17 C -0.005736 0.009714 -0.001194 0.000175 -0.005740 0.000176 18 N -0.001589 0.002233 -0.000019 0.000025 -0.001592 0.000025 7 8 9 10 11 12 1 C 0.003664 -0.002666 -0.043507 -0.002943 0.003738 -0.003002 2 H 0.000028 0.002642 0.003514 0.000025 -0.000174 -0.000007 3 H -0.000188 0.000028 -0.002733 0.003116 0.000013 -0.000382 4 H 0.000031 -0.000364 -0.002936 -0.000403 0.000031 0.002961 5 C 0.388592 0.387870 -0.043508 0.003738 -0.002943 -0.003002 6 H -0.022786 -0.020521 -0.002937 0.000031 -0.000402 0.002960 7 H 0.497762 -0.021625 -0.002733 0.000013 0.003116 -0.000382 8 H -0.021625 0.469094 0.003514 -0.000174 0.000025 -0.000007 9 C -0.002733 0.003514 4.926308 0.389358 0.389359 0.391934 10 H 0.000013 -0.000174 0.389358 0.495975 -0.023102 -0.022242 11 H 0.003116 0.000025 0.389359 -0.023102 0.495974 -0.022241 12 H -0.000382 -0.000007 0.391934 -0.022242 -0.022241 0.488261 13 C -0.001304 -0.006139 -0.045879 -0.003096 -0.003099 0.003616 14 H 0.003112 -0.000258 -0.002246 -0.000470 0.003452 -0.000018 15 H 0.000014 0.000105 -0.002245 0.003450 -0.000470 -0.000018 16 N -0.029751 -0.027979 0.234960 -0.028727 -0.028727 -0.028055 17 C -0.001196 0.009721 0.004181 0.000126 0.000126 -0.000215 18 N -0.000019 0.002236 -0.000044 0.000001 0.000001 0.000000 13 14 15 16 17 18 1 C -0.042368 0.003575 -0.002910 0.229818 -0.005736 -0.001589 2 H -0.006134 0.000105 -0.000259 -0.027978 0.009714 0.002233 3 H -0.001308 0.000014 0.003114 -0.029749 -0.001194 -0.000019 4 H 0.003880 -0.000144 -0.000047 -0.028173 0.000175 0.000025 5 C -0.042373 -0.002910 0.003575 0.229819 -0.005740 -0.001592 6 H 0.003880 -0.000047 -0.000144 -0.028173 0.000176 0.000025 7 H -0.001304 0.003112 0.000014 -0.029751 -0.001196 -0.000019 8 H -0.006139 -0.000258 0.000105 -0.027979 0.009721 0.002236 9 C -0.045879 -0.002246 -0.002245 0.234960 0.004181 -0.000044 10 H -0.003096 -0.000470 0.003450 -0.028727 0.000126 0.000001 11 H -0.003099 0.003452 -0.000470 -0.028727 0.000126 0.000001 12 H 0.003616 -0.000018 -0.000018 -0.028055 -0.000215 0.000000 13 C 5.056605 0.386231 0.386226 0.221336 0.258803 -0.080148 14 H 0.386231 0.471600 -0.020927 -0.031000 -0.029263 -0.000375 15 H 0.386226 -0.020927 0.471593 -0.030998 -0.029256 -0.000375 16 N 0.221336 -0.031000 -0.030998 6.853140 -0.037585 -0.001096 17 C 0.258803 -0.029263 -0.029256 -0.037585 4.680782 0.792232 18 N -0.080148 -0.000375 -0.000375 -0.001096 0.792232 6.682987 Mulliken charges: 1 1 C -0.208190 2 H 0.204490 3 H 0.183649 4 H 0.187494 5 C -0.208194 6 H 0.187489 7 H 0.183651 8 H 0.204495 9 C -0.194358 10 H 0.185325 11 H 0.185324 12 H 0.189837 13 C -0.088731 14 H 0.219568 15 H 0.219571 16 N -0.411083 17 C 0.354149 18 N -0.394486 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367443 5 C 0.367441 9 C 0.366128 13 C 0.350408 16 N -0.411083 17 C 0.354149 18 N -0.394486 Electronic spatial extent (au): = 802.1957 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6744 Y= 1.0116 Z= -0.0002 Tot= 5.7639 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9032 YY= -33.6699 ZZ= -34.6178 XY= -1.8540 XZ= 0.0003 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5062 YY= 2.7271 ZZ= 1.7792 XY= -1.8540 XZ= 0.0003 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0344 YYY= 1.2401 ZZZ= -0.0007 XYY= 5.5391 XXY= 5.1618 XXZ= -0.0004 XZZ= 5.7487 YZZ= -0.9966 YYZ= -0.0002 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2543 YYYY= -189.5786 ZZZZ= -178.0678 XXXY= -9.7978 XXXZ= 0.0048 YYYX= -3.1261 YYYZ= 0.0023 ZZZX= -0.0027 ZZZY= -0.0016 XXYY= -126.8883 XXZZ= -134.7225 YYZZ= -55.9464 XXYZ= -0.0005 YYXZ= 0.0007 ZZXY= -0.0437 N-N= 3.159080706488D+02 E-N=-1.330074949524D+03 KE= 3.033943334444D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668348 21.960814 2 O -14.515161 21.963302 3 O -10.471401 15.887319 4 O -10.429873 15.884226 5 O -10.424556 15.884778 6 O -10.424545 15.882962 7 O -10.403082 15.874284 8 O -1.214707 1.767803 9 O -1.078755 2.253342 10 O -0.972403 1.571589 11 O -0.940046 1.425699 12 O -0.937398 1.421707 13 O -0.835335 1.536395 14 O -0.743994 1.384171 15 O -0.723697 1.201405 16 O -0.717806 1.174045 17 O -0.669182 1.321453 18 O -0.652258 1.056639 19 O -0.617219 1.176968 20 O -0.608522 1.206285 21 O -0.600360 1.270176 22 O -0.593334 1.181411 23 O -0.591785 1.246176 24 O -0.591140 1.178725 25 O -0.525548 2.046965 26 O -0.508920 1.479331 27 O -0.500470 1.459195 28 V -0.181828 1.690861 29 V -0.141172 1.515416 30 V -0.123817 1.241506 31 V -0.082974 1.576390 32 V -0.078077 1.435501 33 V -0.071024 1.594898 34 V -0.061172 1.449952 35 V -0.041525 1.283193 36 V -0.036850 1.204922 37 V -0.035567 1.382497 38 V -0.021068 0.989645 39 V -0.020121 1.156449 40 V -0.016826 1.450991 41 V 0.004276 1.341639 42 V 0.012752 1.885602 43 V 0.023753 1.117654 44 V 0.033557 1.131602 45 V 0.038986 1.696067 46 V 0.171981 1.422441 47 V 0.278906 1.737130 48 V 0.279626 1.763651 49 V 0.288396 1.831200 50 V 0.293845 1.791013 51 V 0.349917 2.150080 52 V 0.360596 2.220726 53 V 0.393831 2.047110 54 V 0.419053 1.876794 55 V 0.442659 1.889528 56 V 0.471342 2.235667 57 V 0.490192 2.238733 58 V 0.519950 1.883125 59 V 0.526477 2.607947 60 V 0.547593 2.503240 61 V 0.578378 2.328787 62 V 0.588238 2.403905 63 V 0.609352 2.541856 64 V 0.619231 2.195528 65 V 0.636634 2.376777 66 V 0.642144 2.202201 67 V 0.668870 2.490202 68 V 0.681934 2.118537 69 V 0.682472 2.231620 70 V 0.695429 2.260925 71 V 0.714803 2.540968 72 V 0.726585 2.381286 73 V 0.732737 2.466541 74 V 0.745193 2.343178 75 V 0.776199 2.508715 76 V 0.778332 2.644719 77 V 0.801545 2.416775 78 V 0.818577 3.490886 79 V 0.823867 2.292904 80 V 0.997641 2.417747 81 V 1.027474 2.362177 82 V 1.097803 2.725784 83 V 1.246570 2.456544 84 V 1.252777 2.639867 85 V 1.261026 2.518122 86 V 1.263165 2.564021 87 V 1.290635 2.562836 88 V 1.307180 2.577705 89 V 1.344931 2.648117 90 V 1.371064 2.654104 91 V 1.451757 2.820208 92 V 1.523672 2.940697 93 V 1.550226 3.162091 94 V 1.600065 3.233387 95 V 1.609377 3.163866 96 V 1.613694 3.152984 97 V 1.633743 2.951394 98 V 1.657413 3.337807 99 V 1.667232 3.286670 100 V 1.686845 3.373376 101 V 1.689705 3.091571 102 V 1.764040 3.075223 103 V 1.771992 3.178801 104 V 1.815524 2.887154 105 V 1.820090 3.056206 106 V 1.826473 2.875874 107 V 1.838167 3.140483 108 V 1.860245 3.204964 109 V 1.868041 3.299498 110 V 1.890683 3.233902 111 V 1.890794 3.395275 112 V 1.905210 3.367272 113 V 1.908537 3.385603 114 V 1.920210 3.184780 115 V 1.946591 3.322055 116 V 1.971748 3.582553 117 V 2.075319 3.269693 118 V 2.102647 3.508167 119 V 2.112356 3.502682 120 V 2.168424 3.522979 121 V 2.204081 3.373800 122 V 2.213550 3.366247 123 V 2.314566 3.574047 124 V 2.387688 3.698596 125 V 2.407960 3.722950 126 V 2.432962 3.733543 127 V 2.436514 3.608579 128 V 2.455387 3.596449 129 V 2.465522 3.665109 130 V 2.479088 3.829774 131 V 2.494406 3.929537 132 V 2.533574 3.915385 133 V 2.616115 4.493673 134 V 2.655589 3.792911 135 V 2.670334 3.904258 136 V 2.674616 3.899280 137 V 2.711633 4.080548 138 V 2.712222 4.106976 139 V 2.731801 4.215638 140 V 2.768303 4.285421 141 V 2.800204 4.289789 142 V 2.944003 5.218272 143 V 2.998111 5.256277 144 V 3.031284 4.967061 145 V 3.033611 4.946474 146 V 3.150071 5.539239 147 V 3.194183 5.054471 148 V 3.202283 5.058077 149 V 3.219662 5.088095 150 V 3.223466 5.112979 151 V 3.232703 5.215600 152 V 3.298895 5.172113 153 V 3.310933 5.146343 154 V 3.904747 10.327380 155 V 3.973293 10.478009 156 V 4.097295 10.384586 157 V 4.306957 10.109428 158 V 4.322930 10.125617 159 V 4.335515 10.131202 160 V 4.544574 10.579419 Total kinetic energy from orbitals= 3.033943334444D+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)]+ energy 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 -10.30173 2 C 1 S Val( 2S) 1.11893 -0.48843 3 C 1 S Ryd( 3S) 0.00134 1.10043 4 C 1 S Ryd( 4S) 0.00001 4.12385 5 C 1 px Val( 2p) 1.29636 -0.31275 6 C 1 px Ryd( 3p) 0.00299 0.51960 7 C 1 py Val( 2p) 1.12053 -0.29930 8 C 1 py Ryd( 3p) 0.00328 0.48119 9 C 1 pz Val( 2p) 0.93855 -0.28516 10 C 1 pz Ryd( 3p) 0.00334 0.43146 11 C 1 dxy Ryd( 3d) 0.00088 2.32118 12 C 1 dxz Ryd( 3d) 0.00017 1.84549 13 C 1 dyz Ryd( 3d) 0.00135 2.18398 14 C 1 dx2y2 Ryd( 3d) 0.00046 1.97403 15 C 1 dz2 Ryd( 3d) 0.00085 2.14297 16 H 2 S Val( 1S) 0.71679 -0.09010 17 H 2 S Ryd( 2S) 0.00062 0.50399 18 H 2 px Ryd( 2p) 0.00030 2.67072 19 H 2 py Ryd( 2p) 0.00016 2.32518 20 H 2 pz Ryd( 2p) 0.00005 2.11696 21 H 3 S Val( 1S) 0.72952 -0.10256 22 H 3 S Ryd( 2S) 0.00050 0.46724 23 H 3 px Ryd( 2p) 0.00006 2.16588 24 H 3 py Ryd( 2p) 0.00012 2.34280 25 H 3 pz Ryd( 2p) 0.00033 2.56868 26 H 4 S Val( 1S) 0.72531 -0.09954 27 H 4 S Ryd( 2S) 0.00048 0.46696 28 H 4 px Ryd( 2p) 0.00022 2.54391 29 H 4 py Ryd( 2p) 0.00022 2.42973 30 H 4 pz Ryd( 2p) 0.00005 2.10625 31 C 5 S Cor( 1S) 1.99946 -10.30173 32 C 5 S Val( 2S) 1.11893 -0.48842 33 C 5 S Ryd( 3S) 0.00134 1.10043 34 C 5 S Ryd( 4S) 0.00001 4.12385 35 C 5 px Val( 2p) 1.29635 -0.31275 36 C 5 px Ryd( 3p) 0.00299 0.51961 37 C 5 py Val( 2p) 1.12061 -0.29930 38 C 5 py Ryd( 3p) 0.00328 0.48123 39 C 5 pz Val( 2p) 0.93849 -0.28515 40 C 5 pz Ryd( 3p) 0.00334 0.43145 41 C 5 dxy Ryd( 3d) 0.00088 2.32117 42 C 5 dxz Ryd( 3d) 0.00017 1.84547 43 C 5 dyz Ryd( 3d) 0.00135 2.18400 44 C 5 dx2y2 Ryd( 3d) 0.00046 1.97408 45 C 5 dz2 Ryd( 3d) 0.00085 2.14296 46 H 6 S Val( 1S) 0.72531 -0.09953 47 H 6 S Ryd( 2S) 0.00048 0.46696 48 H 6 px Ryd( 2p) 0.00022 2.54387 49 H 6 py Ryd( 2p) 0.00022 2.42979 50 H 6 pz Ryd( 2p) 0.00005 2.10625 51 H 7 S Val( 1S) 0.72952 -0.10255 52 H 7 S Ryd( 2S) 0.00050 0.46723 53 H 7 px Ryd( 2p) 0.00006 2.16588 54 H 7 py Ryd( 2p) 0.00012 2.34291 55 H 7 pz Ryd( 2p) 0.00033 2.56860 56 H 8 S Val( 1S) 0.71679 -0.09010 57 H 8 S Ryd( 2S) 0.00062 0.50403 58 H 8 px Ryd( 2p) 0.00030 2.67078 59 H 8 py Ryd( 2p) 0.00016 2.32516 60 H 8 pz Ryd( 2p) 0.00005 2.11696 61 C 9 S Cor( 1S) 1.99946 -10.30720 62 C 9 S Val( 2S) 1.11684 -0.49285 63 C 9 S Ryd( 3S) 0.00127 1.11985 64 C 9 S Ryd( 4S) 0.00001 4.12130 65 C 9 px Val( 2p) 0.90265 -0.28771 66 C 9 px Ryd( 3p) 0.00338 0.42952 67 C 9 py Val( 2p) 1.16304 -0.30779 68 C 9 py Ryd( 3p) 0.00326 0.48289 69 C 9 pz Val( 2p) 1.28864 -0.31677 70 C 9 pz Ryd( 3p) 0.00302 0.51320 71 C 9 dxy Ryd( 3d) 0.00123 2.19102 72 C 9 dxz Ryd( 3d) 0.00017 1.85126 73 C 9 dyz Ryd( 3d) 0.00094 2.31913 74 C 9 dx2y2 Ryd( 3d) 0.00047 1.93864 75 C 9 dz2 Ryd( 3d) 0.00092 2.16067 76 H 10 S Val( 1S) 0.72824 -0.10604 77 H 10 S Ryd( 2S) 0.00051 0.46554 78 H 10 px Ryd( 2p) 0.00006 2.10104 79 H 10 py Ryd( 2p) 0.00018 2.36556 80 H 10 pz Ryd( 2p) 0.00026 2.59765 81 H 11 S Val( 1S) 0.72824 -0.10604 82 H 11 S Ryd( 2S) 0.00051 0.46555 83 H 11 px Ryd( 2p) 0.00006 2.10101 84 H 11 py Ryd( 2p) 0.00018 2.36570 85 H 11 pz Ryd( 2p) 0.00026 2.59754 86 H 12 S Val( 1S) 0.72217 -0.10114 87 H 12 S Ryd( 2S) 0.00046 0.46219 88 H 12 px Ryd( 2p) 0.00029 2.50027 89 H 12 py Ryd( 2p) 0.00015 2.41890 90 H 12 pz Ryd( 2p) 0.00006 2.15931 91 C 13 S Cor( 1S) 1.99915 -10.34207 92 C 13 S Val( 2S) 1.05529 -0.47727 93 C 13 S Ryd( 3S) 0.00201 1.23127 94 C 13 S Ryd( 4S) 0.00004 4.18103 95 C 13 px Val( 2p) 0.92130 -0.31018 96 C 13 px Ryd( 3p) 0.00333 0.47120 97 C 13 py Val( 2p) 1.04682 -0.32370 98 C 13 py Ryd( 3p) 0.00184 0.45366 99 C 13 pz Val( 2p) 1.31923 -0.34820 100 C 13 pz Ryd( 3p) 0.00431 0.69624 101 C 13 dxy Ryd( 3d) 0.00140 2.07488 102 C 13 dxz Ryd( 3d) 0.00037 1.82403 103 C 13 dyz Ryd( 3d) 0.00100 2.29078 104 C 13 dx2y2 Ryd( 3d) 0.00065 1.95687 105 C 13 dz2 Ryd( 3d) 0.00095 2.10094 106 H 14 S Val( 1S) 0.68970 -0.10786 107 H 14 S Ryd( 2S) 0.00091 0.44773 108 H 14 px Ryd( 2p) 0.00006 2.16025 109 H 14 py Ryd( 2p) 0.00019 2.37937 110 H 14 pz Ryd( 2p) 0.00027 2.59094 111 H 15 S Val( 1S) 0.68970 -0.10786 112 H 15 S Ryd( 2S) 0.00091 0.44772 113 H 15 px Ryd( 2p) 0.00006 2.16030 114 H 15 py Ryd( 2p) 0.00019 2.37909 115 H 15 pz Ryd( 2p) 0.00027 2.59121 116 N 16 S Cor( 1S) 1.99950 -14.50011 117 N 16 S Val( 2S) 1.25951 -0.83729 118 N 16 S Ryd( 3S) 0.00071 1.53816 119 N 16 S Ryd( 4S) 0.00001 3.83146 120 N 16 px Val( 2p) 1.32831 -0.51447 121 N 16 px Ryd( 3p) 0.00033 0.76765 122 N 16 py Val( 2p) 1.33982 -0.51464 123 N 16 py Ryd( 3p) 0.00044 0.79821 124 N 16 pz Val( 2p) 1.35550 -0.51537 125 N 16 pz Ryd( 3p) 0.00039 0.82630 126 N 16 dxy Ryd( 3d) 0.00110 2.10123 127 N 16 dxz Ryd( 3d) 0.00070 1.70617 128 N 16 dyz Ryd( 3d) 0.00101 2.11368 129 N 16 dx2y2 Ryd( 3d) 0.00070 1.80863 130 N 16 dz2 Ryd( 3d) 0.00103 2.01867 131 C 17 S Cor( 1S) 1.99940 -10.27354 132 C 17 S Val( 2S) 0.83808 -0.32317 133 C 17 S Ryd( 3S) 0.00738 0.93424 134 C 17 S Ryd( 4S) 0.00029 3.48964 135 C 17 px Val( 2p) 0.99190 -0.15440 136 C 17 px Ryd( 3p) 0.01578 0.56761 137 C 17 py Val( 2p) 0.97788 -0.24501 138 C 17 py Ryd( 3p) 0.00534 0.53284 139 C 17 pz Val( 2p) 0.95089 -0.27665 140 C 17 pz Ryd( 3p) 0.00233 0.46880 141 C 17 dxy Ryd( 3d) 0.00047 2.51498 142 C 17 dxz Ryd( 3d) 0.00055 2.09249 143 C 17 dyz Ryd( 3d) 0.00028 1.73456 144 C 17 dx2y2 Ryd( 3d) 0.00058 2.37278 145 C 17 dz2 Ryd( 3d) 0.00019 1.95614 146 N 18 S Cor( 1S) 1.99966 -14.24952 147 N 18 S Val( 2S) 1.59682 -0.75084 148 N 18 S Ryd( 3S) 0.00415 1.73400 149 N 18 S Ryd( 4S) 0.00000 3.91898 150 N 18 px Val( 2p) 1.39904 -0.33178 151 N 18 px Ryd( 3p) 0.00154 0.64311 152 N 18 py Val( 2p) 1.11082 -0.31117 153 N 18 py Ryd( 3p) 0.00093 0.64928 154 N 18 pz Val( 2p) 1.05919 -0.30482 155 N 18 pz Ryd( 3p) 0.00023 0.65133 156 N 18 dxy Ryd( 3d) 0.00411 2.03423 157 N 18 dxz Ryd( 3d) 0.00350 1.69259 158 N 18 dyz Ryd( 3d) 0.00082 1.61291 159 N 18 dx2y2 Ryd( 3d) 0.00407 1.86798 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 -0.48851 1.99946 4.47437 0.01468 6.48851 H 2 0.28208 0.00000 0.71679 0.00113 0.71792 H 3 0.26948 0.00000 0.72952 0.00101 0.73052 H 4 0.27371 0.00000 0.72531 0.00098 0.72629 C 5 -0.48851 1.99946 4.47438 0.01468 6.48851 H 6 0.27371 0.00000 0.72531 0.00098 0.72629 H 7 0.26948 0.00000 0.72952 0.00101 0.73052 H 8 0.28208 0.00000 0.71679 0.00113 0.71792 C 9 -0.48532 1.99946 4.47117 0.01469 6.48532 H 10 0.27074 0.00000 0.72824 0.00101 0.72926 H 11 0.27074 0.00000 0.72824 0.00101 0.72926 H 12 0.27687 0.00000 0.72217 0.00096 0.72313 C 13 -0.35767 1.99915 4.34263 0.01589 6.35767 H 14 0.30887 0.00000 0.68970 0.00143 0.69113 H 15 0.30887 0.00000 0.68970 0.00143 0.69113 N 16 -0.28904 1.99950 5.28314 0.00641 7.28904 C 17 0.20865 1.99940 3.75876 0.03319 5.79135 N 18 -0.18625 1.99966 5.16585 0.02074 7.18625 ======================================================================= * Total * 1.00000 13.99608 39.87159 0.13234 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87159 ( 99.6790% of 40) Natural Minimal Basis 53.86766 ( 99.7549% of 54) Natural Rydberg Basis 0.13234 ( 0.2451% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 2 1S( 0.72) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.72) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.72) 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 53.68730 0.31270 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69125 ( 99.228% of 40) ================== ============================ Total Lewis 53.68730 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23959 ( 0.444% of 54) Rydberg non-Lewis 0.07311 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31270 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98996) BD ( 1) C 1 - H 2 ( 64.14%) 0.8009* C 1 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.7488 -0.0135 0.4106 0.0088 -0.0165 0.0226 -0.0148 0.0038 0.0022 -0.0121 0.0110 ( 35.86%) 0.5988* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0192 -0.0130 -0.0033 2. (1.99102) BD ( 1) C 1 - H 3 ( 63.48%) 0.7968* C 1 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.0589 -0.0021 0.5148 -0.0250 -0.6830 -0.0117 0.0019 -0.0024 -0.0200 -0.0089 0.0065 ( 36.52%) 0.6043* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0012 -0.0096 0.0211 3. (1.98974) BD ( 1) C 1 - H 4 ( 63.66%) 0.7979* C 1 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 0.6579 -0.0134 -0.5475 -0.0061 0.0317 -0.0221 -0.0184 0.0040 -0.0034 0.0057 -0.0110 ( 36.34%) 0.6028* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0160 0.0164 0.0032 4. (1.98447) BD ( 1) C 1 - N 16 ( 33.12%) 0.5755* C 1 s( 20.23%)p 3.94( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.0434 -0.0036 -0.5141 -0.0215 -0.7269 -0.0328 -0.0018 -0.0029 -0.0336 0.0117 -0.0204 ( 66.88%) 0.8178* N 16 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.0509 -0.0011 0.4937 0.0009 0.7069 -0.0008 -0.0011 -0.0019 -0.0140 0.0045 -0.0092 5. (1.98974) BD ( 1) C 5 - H 6 ( 63.66%) 0.7979* C 5 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 0.6579 -0.0134 -0.5476 -0.0061 -0.0315 0.0221 -0.0184 -0.0040 0.0034 0.0057 -0.0110 ( 36.34%) 0.6028* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0160 0.0164 -0.0032 6. (1.99102) BD ( 1) C 5 - H 7 ( 63.48%) 0.7968* C 5 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.0588 -0.0021 0.5149 -0.0250 0.6829 0.0117 0.0019 0.0024 0.0200 -0.0089 0.0065 ( 36.52%) 0.6043* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0012 -0.0096 -0.0211 7. (1.98996) BD ( 1) C 5 - H 8 ( 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 0.7489 -0.0135 0.4105 0.0088 0.0167 -0.0226 -0.0148 -0.0038 -0.0022 -0.0121 0.0110 ( 35.86%) 0.5988* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0192 -0.0130 0.0033 8. (1.98447) BD ( 1) C 5 - N 16 ( 33.12%) 0.5755* C 5 s( 20.23%)p 3.94( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.0437 -0.0037 -0.5140 -0.0215 0.7269 0.0328 -0.0018 0.0029 0.0336 0.0117 -0.0204 ( 66.88%) 0.8178* N 16 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.0512 -0.0011 0.4936 0.0009 -0.7070 0.0008 -0.0011 0.0019 0.0140 0.0045 -0.0092 9. (1.99104) BD ( 1) C 9 - H 10 ( 63.55%) 0.7972* C 9 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.0234 0.0248 0.4835 0.0045 -0.7068 0.0116 -0.0018 0.0020 -0.0177 -0.0057 0.0133 ( 36.45%) 0.6037* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0052 -0.0141 0.0177 10. (1.99104) BD ( 1) C 9 - H 11 ( 63.55%) 0.7972* C 9 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.0231 0.0248 0.4837 0.0045 0.7067 -0.0116 -0.0018 -0.0021 0.0177 -0.0057 0.0133 ( 36.45%) 0.6037* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0052 -0.0141 -0.0177 11. (1.98974) BD ( 1) C 9 - H 12 ( 63.82%) 0.7988* C 9 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 0.6315 0.0112 -0.5787 0.0241 0.0002 0.0000 -0.0196 0.0000 0.0000 -0.0024 -0.0110 ( 36.18%) 0.6015* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0197 0.0122 0.0000 12. (1.98350) BD ( 1) C 9 - N 16 ( 33.36%) 0.5776* C 9 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.7720 -0.0313 -0.4418 -0.0219 -0.0001 0.0000 0.0302 0.0000 0.0000 0.0178 -0.0207 ( 66.64%) 0.8163* N 16 s( 25.21%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5021 0.0001 0.0000 0.7474 0.0013 0.4347 -0.0041 0.0001 0.0000 0.0136 0.0000 0.0000 0.0068 -0.0094 13. (1.97039) BD ( 1) C 13 - H 14 ( 65.40%) 0.8087* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 0.0961 -0.0138 0.4788 0.0127 0.7065 -0.0193 0.0025 0.0019 0.0161 -0.0037 0.0132 ( 34.60%) 0.5882* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0007 -0.0153 -0.0180 14. (1.97039) 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 0.5109 0.0071 -0.0006 0.0961 -0.0138 0.4785 0.0127 -0.7068 0.0193 0.0025 -0.0019 -0.0161 -0.0036 0.0132 ( 34.60%) 0.5882* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0007 -0.0152 0.0180 15. (1.97747) BD ( 1) C 13 - N 16 ( 35.48%) 0.5956* C 13 s( 20.81%)p 3.80( 79.04%)d 0.01( 0.14%) 0.0000 -0.4558 0.0205 0.0000 -0.6429 -0.0249 0.6134 0.0174 -0.0001 0.0000 0.0320 0.0000 0.0000 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 0.6601 -0.0021 -0.5684 -0.0037 0.0002 0.0000 0.0166 0.0000 0.0000 -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 -0.5195 0.0093 -0.0016 0.7524 0.0109 0.4037 -0.0128 -0.0001 0.0000 -0.0205 0.0000 0.0000 -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 -0.6222 0.0128 -0.3031 -0.0093 0.0001 0.0000 -0.0114 0.0000 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 0.6909 -0.0450 -0.0044 -0.6290 -0.0592 -0.3470 -0.0265 0.0001 0.0000 0.0114 0.0000 0.0000 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 0.6638 0.0069 0.3230 0.0044 -0.0001 0.0000 0.0412 0.0000 0.0000 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 0.0000 0.0000 0.0003 0.0000 0.9996 -0.0159 0.0000 -0.0193 -0.0133 0.0000 0.0000 ( 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 0.0000 0.0000 0.0002 0.0000 0.9979 0.0143 0.0000 0.0574 0.0278 0.0000 0.0000 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 0.0255 -0.0158 -0.0026 -0.4601 0.0087 0.8869 -0.0209 -0.0002 0.0000 -0.0102 0.0000 0.0000 0.0174 0.0011 ( 50.64%) 0.7116* N 18 s( 0.03%)p99.99( 99.57%)d15.37( 0.40%) 0.0000 0.0160 -0.0026 0.0004 -0.4497 -0.0058 0.8906 0.0143 -0.0002 0.0000 0.0386 0.0000 0.0000 -0.0506 0.0003 20. (1.99945) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99945) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99915) 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. (1.99949) CR ( 1) N 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99940) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99965) CR ( 1) N 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 -0.0004 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.96783) LP ( 1) N 18 s( 54.91%)p 0.82( 45.02%)d 0.00( 0.07%) -0.0007 0.7407 0.0204 -0.0002 -0.5930 0.0232 -0.3127 0.0146 0.0001 0.0000 -0.0181 0.0000 0.0000 -0.0133 0.0125 28. (0.00309) RY*( 1) C 1 s( 0.07%)p99.99( 91.05%)d99.99( 8.87%) 0.0000 -0.0007 0.0268 -0.0017 -0.0030 -0.1166 -0.0159 -0.7865 0.0128 0.5272 -0.0283 -0.0290 -0.1290 0.0625 0.2580 29. (0.00283) RY*( 2) C 1 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.96%) 0.0000 -0.0015 0.0075 -0.0035 0.0226 0.9454 -0.0032 -0.1223 -0.0004 0.0316 0.2311 0.1821 -0.0195 0.0497 0.0132 30. (0.00149) RY*( 3) C 1 s( 59.57%)p 0.65( 38.83%)d 0.03( 1.60%) 0.0000 -0.0069 0.7718 0.0035 0.0031 -0.0223 0.0268 -0.3305 0.0378 -0.5258 -0.0184 -0.0044 0.1137 -0.0346 0.0390 31. (0.00029) RY*( 4) C 1 s( 37.64%)p 1.56( 58.69%)d 0.10( 3.68%) 0.0000 0.0167 0.5870 0.1777 -0.0013 0.0357 -0.0200 0.4343 -0.0291 0.6290 0.0068 -0.0021 0.1511 -0.0761 0.0899 32. (0.00002) RY*( 5) C 1 s( 0.71%)p 7.97( 5.70%)d99.99( 93.59%) 33. (0.00002) RY*( 6) C 1 s( 0.15%)p21.55( 3.18%)d99.99( 96.68%) 34. (0.00002) RY*( 7) C 1 s( 3.55%)p 0.69( 2.44%)d26.51( 94.02%) 35. (0.00001) RY*( 8) C 1 s( 1.08%)p 0.72( 0.78%)d90.97( 98.14%) 36. (0.00002) RY*( 9) C 1 s( 3.64%)p 1.73( 6.29%)d24.75( 90.07%) 37. (0.00000) RY*(10) C 1 s( 93.56%)p 0.03( 2.37%)d 0.04( 4.07%) 38. (0.00062) RY*( 1) H 2 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0125 -0.0358 -0.0170 39. (0.00006) RY*( 2) H 2 s( 0.13%)p99.99( 99.87%) 40. (0.00005) RY*( 3) H 2 s( 0.02%)p99.99( 99.98%) 41. (0.00001) RY*( 4) H 2 s( 0.09%)p99.99( 99.91%) 42. (0.00050) RY*( 1) H 3 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0010 0.0108 -0.0408 43. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 46. (0.00048) RY*( 1) H 4 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 0.0275 -0.0326 -0.0118 47. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.25%)p99.99( 99.75%) 50. (0.00309) RY*( 1) C 5 s( 0.07%)p99.99( 91.05%)d99.99( 8.87%) 0.0000 -0.0007 0.0268 -0.0017 -0.0030 -0.1167 -0.0159 -0.7866 -0.0128 -0.5271 -0.0284 0.0290 0.1290 0.0624 0.2580 51. (0.00283) RY*( 2) C 5 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.96%) 0.0000 -0.0015 0.0074 -0.0035 0.0226 0.9454 -0.0032 -0.1225 0.0004 -0.0315 0.2311 -0.1821 0.0196 0.0498 0.0132 52. (0.00149) RY*( 3) C 5 s( 59.57%)p 0.65( 38.83%)d 0.03( 1.60%) 0.0000 -0.0069 0.7718 0.0035 0.0031 -0.0224 0.0268 -0.3304 -0.0378 0.5258 -0.0183 0.0043 -0.1137 -0.0345 0.0390 53. (0.00029) RY*( 4) C 5 s( 37.64%)p 1.56( 58.69%)d 0.10( 3.68%) 0.0000 0.0167 0.5870 0.1776 -0.0013 0.0359 -0.0200 0.4343 0.0291 -0.6291 0.0069 0.0020 -0.1511 -0.0761 0.0899 54. (0.00002) RY*( 5) C 5 s( 0.72%)p 7.95( 5.70%)d99.99( 93.59%) 55. (0.00002) RY*( 6) C 5 s( 0.15%)p21.70( 3.18%)d99.99( 96.68%) 56. (0.00002) RY*( 7) C 5 s( 3.54%)p 0.69( 2.44%)d26.53( 94.02%) 57. (0.00001) RY*( 8) C 5 s( 1.08%)p 0.72( 0.78%)d90.90( 98.14%) 58. (0.00002) RY*( 9) C 5 s( 3.64%)p 1.73( 6.29%)d24.72( 90.06%) 59. (0.00000) RY*(10) C 5 s( 93.56%)p 0.03( 2.37%)d 0.04( 4.08%) 60. (0.00048) RY*( 1) H 6 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 0.0275 -0.0326 0.0118 61. (0.00005) 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( 0.25%)p99.99( 99.75%) 64. (0.00050) RY*( 1) H 7 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0010 0.0108 0.0408 65. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 68. (0.00062) RY*( 1) H 8 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0125 -0.0358 0.0170 69. (0.00006) RY*( 2) H 8 s( 0.13%)p99.99( 99.87%) 70. (0.00005) RY*( 3) H 8 s( 0.02%)p99.99( 99.98%) 71. (0.00001) RY*( 4) H 8 s( 0.09%)p99.99( 99.91%) 72. (0.00310) RY*( 1) C 9 s( 0.00%)p 1.00( 91.10%)d 0.10( 8.89%) 0.0000 0.0025 0.0058 -0.0008 -0.0135 -0.4834 0.0191 0.8227 0.0000 -0.0001 -0.1830 0.0001 0.0000 0.2239 -0.0727 73. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0207 0.9503 0.0000 -0.2143 -0.2249 0.0000 0.0000 74. (0.00137) RY*( 3) C 9 s( 61.05%)p 0.61( 37.07%)d 0.03( 1.88%) 0.0000 -0.0070 0.7813 0.0068 -0.0375 0.5284 -0.0232 0.2992 0.0000 0.0001 0.0895 0.0000 0.0000 0.0688 -0.0779 75. (0.00027) RY*( 4) C 9 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 -0.4046 0.0000 -0.0001 0.1090 0.0000 0.0000 0.1012 -0.0881 76. (0.00002) RY*( 5) C 9 s( 2.93%)p 1.24( 3.64%)d31.89( 93.43%) 77. (0.00001) RY*( 6) C 9 s( 0.00%)p 1.00( 4.84%)d19.66( 95.16%) 78. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 4.87%)d19.52( 95.13%) 79. (0.00002) RY*( 8) C 9 s( 1.51%)p 3.37( 5.07%)d62.06( 93.42%) 80. (0.00001) RY*( 9) C 9 s( 2.15%)p 0.27( 0.59%)d45.32( 97.26%) 81. (0.00000) RY*(10) C 9 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 82. (0.00051) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0238 0.0184 -0.0340 83. (0.00005) RY*( 2) H 10 s( 0.01%)p99.99( 99.99%) 84. (0.00005) RY*( 3) H 10 s( 0.01%)p 1.00( 99.99%) 85. (0.00000) RY*( 4) H 10 s( 0.24%)p99.99( 99.76%) 86. (0.00051) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0237 0.0184 0.0340 87. (0.00005) RY*( 2) H 11 s( 0.01%)p99.99( 99.99%) 88. (0.00005) RY*( 3) H 11 s( 0.01%)p 1.00( 99.99%) 89. (0.00000) RY*( 4) H 11 s( 0.24%)p99.99( 99.76%) 90. (0.00046) RY*( 1) H 12 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0362 -0.0229 0.0000 91. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 94. (0.00384) RY*( 1) C 13 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0324 0.9535 0.0000 0.0852 -0.2872 0.0000 0.0001 95. (0.00324) RY*( 2) C 13 s( 0.73%)p99.99( 88.44%)d14.75( 10.83%) 0.0000 -0.0011 0.0805 0.0292 0.0072 -0.8386 -0.0189 -0.4250 0.0000 0.0000 -0.0171 0.0000 0.0000 -0.3188 0.0796 96. (0.00182) RY*( 3) C 13 s( 87.78%)p 0.12( 10.37%)d 0.02( 1.85%) 0.0000 0.0025 0.9368 0.0108 0.0140 -0.0435 -0.0290 0.3174 0.0000 -0.0001 0.0974 0.0000 0.0000 -0.0850 -0.0427 97. (0.00064) RY*( 4) C 13 s( 1.71%)p30.46( 51.94%)d27.18( 46.35%) 0.0000 0.0128 0.1266 -0.0293 -0.0065 0.4665 0.0027 -0.5493 0.0000 0.0001 0.4801 -0.0001 -0.0001 -0.4447 0.1880 98. (0.00038) RY*( 5) C 13 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0006 0.0000 -0.0001 0.0005 0.0001 -0.0013 0.0100 -0.0261 -0.0018 -0.9317 -0.3620 0.0006 -0.0003 99. (0.00037) RY*( 6) C 13 s( 8.28%)p 4.67( 38.62%)d 6.42( 53.11%) 0.0000 0.0090 0.2875 -0.0053 -0.0355 0.2241 0.0261 -0.5779 0.0000 0.0002 -0.6573 0.0023 0.0008 0.2333 -0.2112 100. (0.00004) RY*( 7) C 13 s( 0.68%)p15.24( 10.31%)d99.99( 89.02%) 101. (0.00003) RY*( 8) C 13 s( 97.32%)p 0.00( 0.17%)d 0.03( 2.51%) 102. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 8.95%)d10.18( 91.05%) 103. (0.00001) RY*(10) C 13 s( 3.48%)p 0.13( 0.44%)d27.64( 96.09%) 104. (0.00094) RY*( 1) H 14 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 -0.1219 -0.0235 0.0700 105. (0.00005) RY*( 2) H 14 s( 1.36%)p72.41( 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 -0.1218 -0.0235 -0.0700 109. (0.00005) RY*( 2) H 15 s( 1.36%)p72.42( 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( 72.25%)p 0.10( 6.93%)d 0.29( 20.81%) 0.0000 0.0011 0.8500 -0.0027 -0.0045 0.2236 0.0010 0.1389 0.0000 0.0000 0.2735 0.0000 0.0000 -0.3438 -0.1229 113. (0.00075) RY*( 2) N 16 s( 0.00%)p 1.00( 23.83%)d 3.20( 76.17%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0070 -0.4881 0.0000 0.7613 -0.4268 0.0000 0.0004 114. (0.00068) RY*( 3) N 16 s( 13.98%)p 0.01( 0.21%)d 6.14( 85.81%) 0.0000 0.0008 0.3732 0.0226 -0.0008 -0.0313 0.0074 -0.0325 0.0000 0.0000 -0.0469 -0.0006 -0.0002 0.5998 0.7044 115. (0.00065) RY*( 4) N 16 s( 0.00%)p 1.00( 10.10%)d 8.90( 89.90%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0163 0.3173 0.0000 0.6104 0.7256 0.0000 0.0008 116. (0.00061) RY*( 5) N 16 s( 5.36%)p 7.27( 38.97%)d10.38( 55.67%) 0.0000 0.0008 0.2287 -0.0360 -0.0100 -0.3908 -0.0127 -0.4865 0.0000 0.0003 0.1992 0.0005 0.0002 0.4685 -0.5454 117. (0.00057) RY*( 6) N 16 s( 6.37%)p 0.43( 2.73%)d14.27( 90.91%) 0.0000 0.0000 0.2515 0.0212 0.0184 0.1048 -0.0112 0.1258 0.0000 0.0000 -0.8964 0.0002 0.0000 0.1331 -0.2964 118. (0.00040) RY*( 7) N 16 s( 1.67%)p32.20( 53.63%)d26.84( 44.70%) 0.0000 0.0003 0.1158 -0.0570 0.0045 -0.3057 0.0101 -0.6654 0.0000 0.0002 -0.2799 -0.0002 -0.0001 -0.5173 0.3179 119. (0.00022) RY*( 8) N 16 s( 0.00%)p 1.00( 66.11%)d 0.51( 33.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0092 0.8131 0.0001 0.2188 -0.5394 0.0000 0.0001 120. (0.00020) RY*( 9) N 16 s( 0.93%)p99.99( 97.17%)d 2.03( 1.89%) 0.0000 0.0031 0.0961 0.0096 0.0035 -0.8314 0.0016 0.5296 0.0000 -0.0002 -0.0287 -0.0001 0.0000 -0.1275 0.0429 121. (0.00001) RY*(10) N 16 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 122. (0.01851) RY*( 1) C 17 s( 17.97%)p 4.53( 81.40%)d 0.03( 0.63%) 0.0000 0.0440 0.4154 -0.0725 -0.0589 0.7991 -0.0231 0.4141 0.0000 -0.0001 0.0486 0.0000 0.0000 0.0482 -0.0399 123. (0.00266) RY*( 2) C 17 s( 0.00%)p 1.00( 85.42%)d 0.17( 14.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0237 0.9239 0.0001 0.3171 0.2126 -0.0001 -0.0001 124. (0.00211) RY*( 3) C 17 s( 15.15%)p 5.25( 79.45%)d 0.36( 5.41%) 0.0000 -0.0184 0.3817 0.0735 -0.0336 -0.5540 0.0170 0.6972 0.0000 -0.0002 0.1679 -0.0001 0.0000 -0.1604 0.0127 125. (0.00086) RY*( 4) C 17 s( 67.55%)p 0.32( 21.74%)d 0.16( 10.72%) 0.0000 -0.0087 0.7569 0.3202 -0.0281 -0.1324 -0.0161 -0.4458 0.0000 0.0002 -0.2554 0.0001 0.0001 0.2049 -0.0026 126. (0.00009) RY*( 5) C 17 s( 66.85%)p 0.06( 4.05%)d 0.44( 29.10%) 127. (0.00003) RY*( 6) C 17 s( 0.00%)p 1.00( 6.96%)d13.38( 93.04%) 128. (0.00002) RY*( 7) C 17 s( 23.22%)p 0.28( 6.58%)d 3.02( 70.19%) 129. (0.00001) RY*( 8) C 17 s( 8.97%)p 0.68( 6.10%)d 9.47( 84.93%) 130. (0.00001) RY*( 9) C 17 s( 0.00%)p 1.00( 7.68%)d12.03( 92.32%) 131. (0.00000) RY*(10) C 17 s( 0.22%)p 3.85( 0.86%)d99.99( 98.92%) 132. (0.00222) RY*( 1) N 18 s( 72.04%)p 0.38( 27.07%)d 0.01( 0.89%) 0.0000 0.0254 0.8482 0.0180 0.0314 -0.3755 0.0183 -0.3584 0.0000 0.0000 -0.0352 0.0000 0.0000 -0.0770 0.0411 133. (0.00016) RY*( 2) N 18 s( 21.24%)p 2.90( 61.55%)d 0.81( 17.21%) 0.0000 -0.0221 0.4450 -0.1178 0.0034 0.7699 0.0008 0.1507 0.0000 0.0000 0.3232 -0.0001 0.0000 0.1527 -0.2106 134. (0.00002) RY*( 3) N 18 s( 6.62%)p12.58( 83.20%)d 1.54( 10.18%) 135. (0.00000) RY*( 4) N 18 s( 96.02%)p 0.04( 3.89%)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( 2.83%)p 4.21( 11.89%)d30.18( 85.28%) 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%)p21.79( 8.98%)d99.99( 90.61%) 141. (0.00000) RY*(10) N 18 s( 0.77%)p 5.64( 4.33%)d99.99( 94.90%) 142. (0.00556) BD*( 1) C 1 - H 2 ( 35.86%) 0.5988* C 1 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.7488 0.0135 -0.4106 -0.0088 0.0165 -0.0226 0.0148 -0.0038 -0.0022 0.0121 -0.0110 ( 64.14%) -0.8009* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0192 0.0130 0.0033 143. (0.00444) BD*( 1) C 1 - H 3 ( 36.52%) 0.6043* C 1 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 -0.0589 0.0021 -0.5148 0.0250 0.6830 0.0117 -0.0019 0.0024 0.0200 0.0089 -0.0065 ( 63.48%) -0.7968* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0012 0.0096 -0.0211 144. (0.00412) BD*( 1) C 1 - H 4 ( 36.34%) 0.6028* C 1 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 -0.6579 0.0134 0.5475 0.0061 -0.0317 0.0221 0.0184 -0.0040 0.0034 -0.0057 0.0110 ( 63.66%) -0.7979* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0160 -0.0164 -0.0032 145. (0.01787) BD*( 1) C 1 - N 16 ( 66.88%) 0.8178* C 1 s( 20.23%)p 3.94( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.0434 -0.0036 -0.5141 -0.0215 -0.7269 -0.0328 -0.0018 -0.0029 -0.0336 0.0117 -0.0204 ( 33.12%) -0.5755* N 16 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.0509 -0.0011 0.4937 0.0009 0.7069 -0.0008 -0.0011 -0.0019 -0.0140 0.0045 -0.0092 146. (0.00412) BD*( 1) C 5 - H 6 ( 36.34%) 0.6028* C 5 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 -0.6579 0.0134 0.5476 0.0061 0.0315 -0.0221 0.0184 0.0040 -0.0034 -0.0057 0.0110 ( 63.66%) -0.7979* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0160 -0.0164 0.0032 147. (0.00444) BD*( 1) C 5 - H 7 ( 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 -0.0588 0.0021 -0.5149 0.0250 -0.6829 -0.0117 -0.0019 -0.0024 -0.0200 0.0089 -0.0065 ( 63.48%) -0.7968* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0012 0.0096 0.0211 148. (0.00556) BD*( 1) C 5 - H 8 ( 35.86%) 0.5988* C 5 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.7489 0.0135 -0.4105 -0.0088 -0.0167 0.0226 0.0148 0.0038 0.0022 0.0121 -0.0110 ( 64.14%) -0.8009* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0192 0.0130 -0.0033 149. (0.01787) BD*( 1) C 5 - N 16 ( 66.88%) 0.8178* C 5 s( 20.23%)p 3.94( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.0437 -0.0037 -0.5140 -0.0215 0.7269 0.0328 -0.0018 0.0029 0.0336 0.0117 -0.0204 ( 33.12%) -0.5755* N 16 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.0512 -0.0011 0.4936 0.0009 -0.7070 0.0008 -0.0011 0.0019 0.0140 0.0045 -0.0092 150. (0.00470) BD*( 1) C 9 - H 10 ( 36.45%) 0.6037* C 9 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.0234 -0.0248 -0.4835 -0.0045 0.7068 -0.0116 0.0018 -0.0020 0.0177 0.0057 -0.0133 ( 63.55%) -0.7972* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0052 0.0141 -0.0177 151. (0.00470) BD*( 1) C 9 - H 11 ( 36.45%) 0.6037* C 9 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.0231 -0.0248 -0.4837 -0.0045 -0.7067 0.0116 0.0018 0.0021 -0.0177 0.0057 -0.0133 ( 63.55%) -0.7972* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0052 0.0141 0.0177 152. (0.00406) BD*( 1) C 9 - H 12 ( 36.18%) 0.6015* C 9 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 -0.6315 -0.0112 0.5787 -0.0241 -0.0002 0.0000 0.0196 0.0000 0.0000 0.0024 0.0110 ( 63.82%) -0.7988* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0197 -0.0122 0.0000 153. (0.01630) BD*( 1) C 9 - N 16 ( 66.64%) 0.8163* C 9 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.7720 -0.0313 -0.4418 -0.0219 -0.0001 0.0000 0.0302 0.0000 0.0000 0.0178 -0.0207 ( 33.36%) -0.5776* N 16 s( 25.21%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5021 0.0001 0.0000 0.7474 0.0013 0.4347 -0.0041 0.0001 0.0000 0.0136 0.0000 0.0000 0.0068 -0.0094 154. (0.01269) BD*( 1) C 13 - H 14 ( 34.60%) 0.5882* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 -0.0961 0.0138 -0.4788 -0.0127 -0.7065 0.0193 -0.0025 -0.0019 -0.0161 0.0037 -0.0132 ( 65.40%) -0.8087* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0007 0.0153 0.0180 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 -0.5109 -0.0071 0.0006 -0.0961 0.0138 -0.4785 -0.0127 0.7068 -0.0193 -0.0025 0.0019 0.0161 0.0036 -0.0132 ( 65.40%) -0.8087* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0007 0.0152 -0.0180 156. (0.04333) BD*( 1) C 13 - N 16 ( 64.52%) 0.8033* C 13 s( 20.81%)p 3.80( 79.04%)d 0.01( 0.14%) 0.0000 -0.4558 0.0205 0.0000 -0.6429 -0.0249 0.6134 0.0174 -0.0001 0.0000 0.0320 0.0000 0.0000 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 0.6601 -0.0021 -0.5684 -0.0037 0.0002 0.0000 0.0166 0.0000 0.0000 -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 0.5195 -0.0093 0.0016 -0.7524 -0.0109 -0.4037 0.0128 0.0001 0.0000 0.0205 0.0000 0.0000 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 0.6222 -0.0128 0.3031 0.0093 -0.0001 0.0000 0.0114 0.0000 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 0.6909 -0.0450 -0.0044 -0.6290 -0.0592 -0.3470 -0.0265 0.0001 0.0000 0.0114 0.0000 0.0000 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 0.6638 0.0069 0.3230 0.0044 -0.0001 0.0000 0.0412 0.0000 0.0000 0.0315 -0.0303 159. (0.02868) 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 0.0000 0.0000 0.0003 0.0000 0.9996 -0.0159 0.0000 -0.0193 -0.0133 0.0000 0.0000 ( 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 0.0000 0.0000 0.0002 0.0000 0.9979 0.0143 0.0000 0.0574 0.0278 0.0000 0.0000 160. (0.01521) 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 0.0255 -0.0158 -0.0026 -0.4601 0.0087 0.8869 -0.0209 -0.0002 0.0000 -0.0102 0.0000 0.0000 0.0174 0.0011 ( 49.36%) -0.7026* N 18 s( 0.03%)p99.99( 99.57%)d15.37( 0.40%) 0.0000 0.0160 -0.0026 0.0004 -0.4497 -0.0058 0.8906 0.0143 -0.0002 0.0000 0.0386 0.0000 0.0000 -0.0506 0.0003 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 15. BD ( 1) C 13 - N 16 90.0 318.1 90.0 316.6 1.4 -- -- -- 17. BD ( 1) C 17 - N 18 90.0 207.5 90.0 208.5 1.0 90.0 26.0 1.5 18. BD ( 2) C 17 - N 18 90.0 207.5 0.0 0.0 90.0 0.0 0.0 90.0 19. BD ( 3) C 17 - N 18 90.0 207.5 90.0 117.5 89.9 90.0 116.7 89.2 27. LP ( 1) N 18 -- -- 90.0 207.6 -- -- -- -- 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 /153. BD*( 1) C 9 - N 16 2.58 0.76 0.040 2. BD ( 1) C 1 - H 3 /149. BD*( 1) C 5 - N 16 2.59 0.77 0.040 3. BD ( 1) C 1 - H 4 /156. BD*( 1) C 13 - N 16 3.00 0.74 0.042 4. BD ( 1) C 1 - N 16 / 50. RY*( 1) C 5 1.27 1.59 0.040 4. BD ( 1) C 1 - N 16 / 73. RY*( 2) C 9 0.95 1.60 0.035 4. BD ( 1) C 1 - N 16 / 94. RY*( 1) C 13 1.22 1.81 0.042 4. BD ( 1) C 1 - N 16 /147. BD*( 1) C 5 - H 7 1.01 1.19 0.031 4. BD ( 1) C 1 - N 16 /149. BD*( 1) C 5 - N 16 0.64 0.96 0.022 4. BD ( 1) C 1 - N 16 /151. BD*( 1) C 9 - H 11 1.06 1.18 0.032 4. BD ( 1) C 1 - N 16 /153. BD*( 1) C 9 - N 16 0.71 0.96 0.023 4. BD ( 1) C 1 - N 16 /154. BD*( 1) C 13 - H 14 0.99 1.17 0.030 4. BD ( 1) C 1 - N 16 /156. BD*( 1) C 13 - N 16 0.56 0.94 0.021 5. BD ( 1) C 5 - H 6 /156. BD*( 1) C 13 - N 16 3.00 0.74 0.042 6. BD ( 1) C 5 - H 7 /145. BD*( 1) C 1 - N 16 2.59 0.77 0.040 7. BD ( 1) C 5 - H 8 /153. BD*( 1) C 9 - N 16 2.58 0.76 0.040 8. BD ( 1) C 5 - N 16 / 28. RY*( 1) C 1 1.27 1.59 0.040 8. BD ( 1) C 5 - N 16 / 73. RY*( 2) C 9 0.95 1.60 0.035 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 /143. BD*( 1) C 1 - H 3 1.01 1.19 0.031 8. BD ( 1) C 5 - N 16 /145. BD*( 1) C 1 - N 16 0.64 0.96 0.022 8. BD ( 1) C 5 - N 16 /150. BD*( 1) C 9 - H 10 1.06 1.18 0.032 8. BD ( 1) C 5 - N 16 /153. BD*( 1) C 9 - N 16 0.71 0.96 0.023 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 /149. BD*( 1) C 5 - N 16 2.55 0.77 0.040 10. BD ( 1) C 9 - H 11 /145. BD*( 1) C 1 - N 16 2.55 0.77 0.040 11. BD ( 1) C 9 - H 12 /156. BD*( 1) C 13 - N 16 2.64 0.74 0.040 12. BD ( 1) C 9 - N 16 / 29. RY*( 2) C 1 0.81 1.59 0.032 12. BD ( 1) C 9 - N 16 / 51. RY*( 2) C 5 0.81 1.59 0.032 12. BD ( 1) C 9 - N 16 / 95. RY*( 2) C 13 1.13 1.57 0.038 12. BD ( 1) C 9 - N 16 /142. BD*( 1) C 1 - H 2 1.05 1.20 0.032 12. BD ( 1) C 9 - N 16 /145. BD*( 1) C 1 - N 16 0.68 0.97 0.023 12. BD ( 1) C 9 - N 16 /148. BD*( 1) C 5 - H 8 1.05 1.20 0.032 12. BD ( 1) C 9 - N 16 /149. BD*( 1) C 5 - N 16 0.68 0.97 0.023 12. BD ( 1) C 9 - N 16 /156. BD*( 1) C 13 - N 16 0.71 0.94 0.023 12. BD ( 1) C 9 - N 16 /157. BD*( 1) C 13 - C 17 1.59 1.18 0.039 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 /145. BD*( 1) C 1 - 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 / 29. RY*( 2) C 1 0.86 1.60 0.033 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 / 72. RY*( 1) C 9 1.30 1.60 0.041 15. BD ( 1) C 13 - N 16 /124. RY*( 3) C 17 0.62 1.62 0.028 15. BD ( 1) C 13 - N 16 /144. BD*( 1) C 1 - H 4 0.95 1.19 0.030 15. BD ( 1) C 13 - N 16 /145. BD*( 1) C 1 - N 16 0.53 0.97 0.020 15. BD ( 1) C 13 - N 16 /146. BD*( 1) C 5 - H 6 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 0.97 1.19 0.031 15. BD ( 1) C 13 - N 16 /158. BD*( 1) C 17 - N 18 2.06 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 /153. BD*( 1) C 9 - 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 6.38 0.53 0.052 20. CR ( 1) C 1 / 38. RY*( 1) H 2 0.62 10.81 0.073 20. CR ( 1) C 1 / 42. RY*( 1) H 3 0.53 10.76 0.068 20. CR ( 1) C 1 / 46. RY*( 1) H 4 0.54 10.76 0.068 21. CR ( 1) C 5 / 60. RY*( 1) H 6 0.54 10.76 0.068 21. CR ( 1) C 5 / 64. RY*( 1) H 7 0.53 10.76 0.068 21. CR ( 1) C 5 / 68. RY*( 1) H 8 0.62 10.81 0.073 22. CR ( 1) C 9 / 82. RY*( 1) H 10 0.54 10.77 0.068 22. CR ( 1) C 9 / 86. RY*( 1) H 11 0.54 10.77 0.068 22. CR ( 1) C 9 / 90. RY*( 1) H 12 0.55 10.76 0.069 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 0.78 15.39 0.098 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 0.76 15.43 0.097 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 1.98996 -0.72019 153(v) 2. BD ( 1) C 1 - H 3 1.99102 -0.72199 149(v) 3. BD ( 1) C 1 - H 4 1.98974 -0.72133 156(v) 4. BD ( 1) C 1 - N 16 1.98447 -0.92018 50(v),94(v),151(v),147(v) 154(v),73(v),153(g),149(g) 156(g) 5. BD ( 1) C 5 - H 6 1.98974 -0.72133 156(v) 6. BD ( 1) C 5 - H 7 1.99102 -0.72199 145(v) 7. BD ( 1) C 5 - H 8 1.98996 -0.72019 153(v) 8. BD ( 1) C 5 - N 16 1.98447 -0.92018 28(v),94(v),150(v),143(v) 155(v),73(v),153(g),145(g) 156(g) 9. BD ( 1) C 9 - H 10 1.99104 -0.72678 149(v) 10. BD ( 1) C 9 - H 11 1.99104 -0.72678 145(v) 11. BD ( 1) C 9 - H 12 1.98974 -0.72525 156(v) 12. BD ( 1) C 9 - N 16 1.98350 -0.92284 157(v),95(v),142(v),148(v) 29(v),51(v),156(g),145(g) 149(g) 13. BD ( 1) C 13 - H 14 1.97039 -0.74003 159(v),158(v),145(v),123(v) 160(v),157(g) 14. BD ( 1) C 13 - H 15 1.97039 -0.74003 159(v),158(v),149(v),123(v) 160(v),157(g) 15. BD ( 1) C 13 - N 16 1.97747 -0.92413 160(v),158(v),72(v),152(v) 146(v),144(v),29(v),51(v) 124(v),145(g),149(g) 16. BD ( 1) C 13 - C 17 1.98886 -0.91559 158(g),132(v),153(v),154(g) 155(g) 17. BD ( 1) C 17 - N 18 1.99595 -1.21718 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 1.99945 -10.30161 38(v),46(v),42(v) 21. CR ( 1) C 5 1.99945 -10.30160 68(v),60(v),64(v) 22. CR ( 1) C 9 1.99946 -10.30706 90(v),82(v),86(v) 23. CR ( 1) C 13 1.99915 -10.34251 158(v),122(v),120(v),104(v) 108(v) 24. CR ( 1) N 16 1.99949 -14.50021 30(v),52(v),74(v) 25. CR ( 1) C 17 1.99940 -10.27374 95(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25140 122(v),157(v) 27. LP ( 1) N 18 1.96783 -0.68178 122(v),157(v),126(v) 28. RY*( 1) C 1 0.00309 0.66733 29. RY*( 2) C 1 0.00283 0.67211 30. RY*( 3) C 1 0.00149 0.89020 31. RY*( 4) C 1 0.00029 0.83114 32. RY*( 5) C 1 0.00002 2.20298 33. RY*( 6) C 1 0.00002 1.83048 34. RY*( 7) C 1 0.00002 2.11210 35. RY*( 8) C 1 0.00001 1.97590 36. RY*( 9) C 1 0.00002 2.07536 37. RY*( 10) C 1 0.00000 3.83430 38. RY*( 1) H 2 0.00062 0.50559 39. RY*( 2) H 2 0.00006 2.18102 40. RY*( 3) H 2 0.00005 2.16973 41. RY*( 4) H 2 0.00001 2.75528 42. RY*( 1) H 3 0.00050 0.46297 43. RY*( 2) H 3 0.00006 2.16407 44. RY*( 3) H 3 0.00005 2.14668 45. RY*( 4) H 3 0.00000 2.76592 46. RY*( 1) H 4 0.00048 0.46259 47. RY*( 2) H 4 0.00005 2.16564 48. RY*( 3) H 4 0.00005 2.14716 49. RY*( 4) H 4 0.00000 2.76644 50. RY*( 1) C 5 0.00309 0.66734 51. RY*( 2) C 5 0.00283 0.67214 52. RY*( 3) C 5 0.00149 0.89022 53. RY*( 4) C 5 0.00029 0.83111 54. RY*( 5) C 5 0.00002 2.20301 55. RY*( 6) C 5 0.00002 1.83043 56. RY*( 7) C 5 0.00002 2.11203 57. RY*( 8) C 5 0.00001 1.97595 58. RY*( 9) C 5 0.00002 2.07543 59. RY*( 10) C 5 0.00000 3.83431 60. RY*( 1) H 6 0.00048 0.46259 61. RY*( 2) H 6 0.00005 2.16564 62. RY*( 3) H 6 0.00005 2.14717 63. RY*( 4) H 6 0.00000 2.76645 64. RY*( 1) H 7 0.00050 0.46296 65. RY*( 2) H 7 0.00006 2.16408 66. RY*( 3) H 7 0.00005 2.14668 67. RY*( 4) H 7 0.00000 2.76593 68. RY*( 1) H 8 0.00062 0.50563 69. RY*( 2) H 8 0.00006 2.18105 70. RY*( 3) H 8 0.00005 2.16976 71. RY*( 4) H 8 0.00001 2.75525 72. RY*( 1) C 9 0.00310 0.67171 73. RY*( 2) C 9 0.00304 0.67754 74. RY*( 3) C 9 0.00137 0.93125 75. RY*( 4) C 9 0.00027 0.82952 76. RY*( 5) C 9 0.00002 2.11999 77. RY*( 6) C 9 0.00001 1.80887 78. RY*( 7) C 9 0.00001 2.19235 79. RY*( 8) C 9 0.00002 1.86329 80. RY*( 9) C 9 0.00001 2.13781 81. RY*( 10) C 9 0.00000 3.86306 82. RY*( 1) H 10 0.00051 0.46159 83. RY*( 2) H 10 0.00005 2.15114 84. RY*( 3) H 10 0.00005 2.15462 85. RY*( 4) H 10 0.00000 2.75743 86. RY*( 1) H 11 0.00051 0.46160 87. RY*( 2) H 11 0.00005 2.15114 88. RY*( 3) H 11 0.00005 2.15462 89. RY*( 4) H 11 0.00000 2.75743 90. RY*( 1) H 12 0.00046 0.45752 91. RY*( 2) H 12 0.00005 2.15426 92. RY*( 3) H 12 0.00006 2.15931 93. RY*( 4) H 12 0.00000 2.76453 94. RY*( 1) C 13 0.00384 0.88546 95. RY*( 2) C 13 0.00324 0.64928 96. RY*( 3) C 13 0.00182 1.19146 97. RY*( 4) C 13 0.00064 1.18606 98. RY*( 5) C 13 0.00038 1.94383 99. RY*( 6) C 13 0.00037 1.33341 100. RY*( 7) C 13 0.00004 1.99931 101. RY*( 8) C 13 0.00003 4.09580 102. RY*( 9) C 13 0.00001 1.97692 103. RY*( 10) C 13 0.00001 1.99151 104. RY*( 1) H 14 0.00094 0.47826 105. RY*( 2) H 14 0.00005 2.15865 106. RY*( 3) H 14 0.00005 2.19137 107. RY*( 4) H 14 0.00001 2.74342 108. RY*( 1) H 15 0.00094 0.47825 109. RY*( 2) H 15 0.00005 2.15870 110. RY*( 3) H 15 0.00005 2.19137 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 1.57147 114. RY*( 3) N 16 0.00068 1.72113 115. RY*( 4) N 16 0.00065 1.94761 116. RY*( 5) N 16 0.00061 1.72953 117. RY*( 6) N 16 0.00057 2.03358 118. RY*( 7) N 16 0.00040 1.26462 119. RY*( 8) N 16 0.00022 1.12497 120. RY*( 9) N 16 0.00020 0.77819 121. RY*( 10) N 16 0.00001 3.81918 122. RY*( 1) C 17 0.01851 0.52138 123. RY*( 2) C 17 0.00266 0.70720 124. RY*( 3) C 17 0.00211 0.69739 125. RY*( 4) C 17 0.00086 0.93515 126. RY*( 5) C 17 0.00009 3.80511 127. RY*( 6) C 17 0.00003 1.71932 128. RY*( 7) C 17 0.00002 2.41676 129. RY*( 8) C 17 0.00001 2.26288 130. RY*( 9) C 17 0.00001 1.86867 131. RY*( 10) C 17 0.00000 1.71768 132. RY*( 1) N 18 0.00222 1.54148 133. RY*( 2) N 18 0.00016 1.12172 134. RY*( 3) N 18 0.00002 0.98280 135. RY*( 4) N 18 0.00000 3.81562 136. RY*( 5) N 18 0.00001 0.64921 137. RY*( 6) N 18 0.00000 1.82069 138. RY*( 7) N 18 0.00000 1.69336 139. RY*( 8) N 18 0.00000 1.61321 140. RY*( 9) N 18 0.00000 1.68649 141. RY*( 10) N 18 0.00000 1.64799 142. BD*( 1) C 1 - H 2 0.00556 0.27694 143. BD*( 1) C 1 - H 3 0.00444 0.26686 144. BD*( 1) C 1 - H 4 0.00412 0.26945 145. BD*( 1) C 1 - N 16 0.01787 0.04446 146. BD*( 1) C 5 - H 6 0.00412 0.26946 147. BD*( 1) C 5 - H 7 0.00444 0.26687 148. BD*( 1) C 5 - H 8 0.00556 0.27694 149. BD*( 1) C 5 - N 16 0.01787 0.04447 150. BD*( 1) C 9 - H 10 0.00470 0.26289 151. BD*( 1) C 9 - H 11 0.00470 0.26289 152. BD*( 1) C 9 - H 12 0.00406 0.26672 153. BD*( 1) C 9 - N 16 0.01630 0.04344 154. BD*( 1) C 13 - H 14 0.01269 0.24910 155. BD*( 1) C 13 - H 15 0.01269 0.24910 156. BD*( 1) C 13 - N 16 0.04333 0.01924 157. BD*( 1) C 13 - C 17 0.02336 0.25335 158. BD*( 1) C 17 - N 18 0.00989 0.71759 159. BD*( 2) C 17 - N 18 0.02868 -0.07053 160. BD*( 3) C 17 - N 18 0.01521 -0.07049 ------------------------------- Total Lewis 53.68730 ( 99.4209%) Valence non-Lewis 0.23959 ( 0.4437%) Rydberg non-Lewis 0.07311 ( 0.1354%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-18-4\SP\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\17-O ct-2013\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\[N(CH3 )3(CH2CN)]+ energy\\1,1\C,0,-0.586211,-0.886964,1.237373\H,0,0.363064, -1.421916,1.234946\H,0,-0.659593,-0.250575,2.119815\H,0,-1.416563,-1.5 92278,1.214347\C,0,-0.585786,-0.886772,-1.237478\H,0,-1.416094,-1.5921 49,-1.214805\H,0,-0.658948,-0.250258,-2.119847\H,0,0.363528,-1.421657, -1.234844\C,0,-1.974774,0.739273,-0.000164\H,0,-2.026991,1.359991,0.89 4801\H,0,-2.026652,1.360188,-0.895013\H,0,-2.791495,0.01785,-0.000398\ C,0,0.468384,1.001838,0.000251\H,0,0.354232,1.628854,-0.888399\H,0,0.3 54229,1.628439,0.889194\N,0,-0.666865,-0.018505,-0.000001\C,0,1.776768 ,0.354182,0.000077\N,0,2.805579,-0.1809,-0.00002\\Version=ES64L-G09Rev D.01\State=1-A\HF=-306.3937706\RMSD=2.044e-09\Dipole=-2.2324869,0.3979 811,0.0000895\Quadrupole=-3.3502708,2.0275037,1.3227671,1.3784077,0.00 02123,0.0001267\PG=C01 [X(C5H11N2)]\\@ SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 1 minutes 14.1 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 17 15:33:04 2013.