Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5732. 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: EM64W-G09RevD.01 13-Apr-2013 16-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabProject\SMe3plus\631Gdp\NBO Stuff\JakeHoo ton_SMe3_NBO_631Gdp_popfull.chk Default route: MaxDisk=10GB --------------------------------------------------- # 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; ---------------------------------- JakeHooton_SMe3_NBO_631Gdp_popfull ---------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.42117 -0.82674 0.26545 H 2.3235 -0.32081 -0.08298 H 1.33896 -0.77881 1.35269 H 1.42735 -1.86125 -0.08286 C -1.42658 -0.81734 0.26547 H -2.32556 -0.30554 -0.08302 H -1.43953 -1.85181 -0.08278 H -1.34404 -0.76988 1.35269 C 0.00543 1.64412 0.26544 H -0.88391 2.17259 -0.08291 H 0.00514 1.54891 1.35268 H 0.89823 2.16671 -0.08294 S -0.00002 -0.00002 -0.52117 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421174 -0.826740 0.265450 2 1 0 2.323499 -0.320810 -0.082984 3 1 0 1.338958 -0.778808 1.352685 4 1 0 1.427351 -1.861245 -0.082856 5 6 0 -1.426581 -0.817345 0.265471 6 1 0 -2.325563 -0.305539 -0.083016 7 1 0 -1.439529 -1.851810 -0.082776 8 1 0 -1.344041 -0.769884 1.352695 9 6 0 0.005434 1.644122 0.265445 10 1 0 -0.883911 2.172588 -0.082910 11 1 0 0.005141 1.548908 1.352676 12 1 0 0.898229 2.166712 -0.082942 13 16 0 -0.000018 -0.000021 -0.521173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091587 0.000000 3 H 1.091392 1.800064 0.000000 4 H 1.091585 1.782139 1.800073 0.000000 5 C 2.847770 3.798824 2.971821 3.058756 0.000000 6 H 3.798831 4.649087 3.964081 4.062584 1.091585 7 H 3.058701 4.062553 3.306338 2.866896 1.091587 8 H 2.971825 3.964049 2.683014 3.306432 1.091384 9 C 2.847714 3.058722 2.971694 3.798784 2.847715 10 H 3.798781 4.062574 3.963940 4.649058 3.058686 11 H 2.971685 3.306320 2.682784 3.963910 2.971699 12 H 3.058693 2.866908 3.306261 4.062562 3.798780 13 S 1.822642 2.386136 2.431196 2.386139 1.822610 6 7 8 9 10 6 H 0.000000 7 H 1.782136 0.000000 8 H 1.800074 1.800072 0.000000 9 C 3.058783 3.798778 2.971635 0.000000 10 H 2.866963 4.062572 3.306179 1.091587 0.000000 11 H 3.306413 3.963897 2.682739 1.091393 1.800083 12 H 4.062618 4.649046 3.963889 1.091584 1.782149 13 S 2.386102 2.386107 2.431145 1.822636 2.386121 11 12 13 11 H 0.000000 12 H 1.800080 0.000000 13 S 2.431156 2.386132 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421162 -0.826759 0.265450 2 1 0 2.323494 -0.320841 -0.082984 3 1 0 1.338947 -0.778826 1.352685 4 1 0 1.427326 -1.861264 -0.082856 5 6 0 -1.426592 -0.817326 0.265471 6 1 0 -2.325568 -0.305508 -0.083016 7 1 0 -1.439554 -1.851790 -0.082776 8 1 0 -1.344051 -0.769865 1.352695 9 6 0 0.005456 1.644122 0.265445 10 1 0 -0.883881 2.172600 -0.082910 11 1 0 0.005162 1.548908 1.352676 12 1 0 0.898258 2.166700 -0.082942 13 16 0 -0.000018 -0.000021 -0.521173 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073653 5.9071231 3.6665148 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9417938035 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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=18960332. 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) = -517.683278661 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0050 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06908 -0.92093 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66216 -0.66215 Alpha occ. eigenvalues -- -0.62222 -0.62221 -0.60268 -0.58061 -0.58060 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17626 -0.17625 -0.13427 -0.09931 -0.05809 Alpha virt. eigenvalues -- -0.05808 -0.05752 -0.02776 -0.02776 -0.00494 Alpha virt. eigenvalues -- -0.00492 0.01358 0.16087 0.17616 0.17617 Alpha virt. eigenvalues -- 0.23368 0.23369 0.25271 0.37267 0.39645 Alpha virt. eigenvalues -- 0.39645 0.45547 0.48795 0.48795 0.56395 Alpha virt. eigenvalues -- 0.58599 0.59307 0.59309 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71071 0.71072 0.71731 Alpha virt. eigenvalues -- 0.71732 0.71840 0.80389 0.80389 1.09279 Alpha virt. eigenvalues -- 1.10799 1.10802 1.21620 1.24092 1.24093 Alpha virt. eigenvalues -- 1.31732 1.31732 1.39898 1.74937 1.81889 Alpha virt. eigenvalues -- 1.81889 1.82560 1.82575 1.84395 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87311 1.89732 1.91314 1.91316 Alpha virt. eigenvalues -- 2.14998 2.14999 2.15224 2.15336 2.16388 Alpha virt. eigenvalues -- 2.16389 2.38464 2.42226 2.42228 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62132 2.63301 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93729 2.99011 2.99011 3.18694 3.20244 Alpha virt. eigenvalues -- 3.20244 3.21842 3.22615 3.22615 3.70238 Alpha virt. eigenvalues -- 4.20641 4.23994 4.23994 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22561 1 1 C 1S 0.00001 -0.51423 -0.63339 0.56598 -0.00020 2 2S 0.00009 -0.02585 -0.03185 0.02858 -0.00035 3 2PX -0.00009 0.00028 0.00042 -0.00021 0.00057 4 2PY 0.00005 -0.00027 -0.00015 0.00013 -0.00033 5 2PZ -0.00004 0.00014 0.00017 -0.00014 0.00021 6 3S -0.00004 0.00788 0.00995 -0.01038 0.00524 7 3PX 0.00026 -0.00022 -0.00105 0.00141 -0.00383 8 3PY -0.00015 0.00083 -0.00004 -0.00091 0.00223 9 3PZ 0.00000 -0.00004 -0.00013 0.00060 -0.00012 10 4XX -0.00002 0.00469 0.00579 -0.00533 -0.00053 11 4YY 0.00002 0.00461 0.00571 -0.00517 -0.00046 12 4ZZ 0.00003 0.00463 0.00570 -0.00513 -0.00049 13 4XY 0.00005 -0.00007 -0.00010 0.00016 0.00007 14 4XZ -0.00003 0.00006 0.00008 -0.00009 -0.00026 15 4YZ 0.00002 -0.00004 -0.00004 0.00005 0.00015 16 2 H 1S -0.00005 0.00003 0.00012 -0.00005 0.00000 17 2S -0.00023 -0.00162 -0.00094 0.00128 0.00174 18 3PX 0.00004 -0.00002 -0.00013 0.00005 -0.00021 19 3PY 0.00001 -0.00010 -0.00007 0.00006 -0.00007 20 3PZ 0.00000 0.00002 0.00005 -0.00005 -0.00005 21 3 H 1S -0.00003 0.00003 0.00004 -0.00002 -0.00028 22 2S -0.00017 -0.00144 -0.00168 0.00088 0.00123 23 3PX 0.00003 0.00002 0.00007 0.00003 -0.00017 24 3PY -0.00001 -0.00007 0.00001 -0.00001 0.00010 25 3PZ 0.00004 -0.00007 -0.00009 0.00012 -0.00021 26 4 H 1S -0.00005 0.00011 0.00005 -0.00006 0.00000 27 2S -0.00023 -0.00064 -0.00185 0.00115 0.00174 28 3PX 0.00001 -0.00001 0.00008 -0.00001 -0.00004 29 3PY -0.00004 0.00013 0.00009 -0.00008 0.00022 30 3PZ 0.00000 0.00004 0.00003 -0.00005 -0.00005 31 5 C 1S 0.00001 -0.19881 0.73299 0.63964 -0.00020 32 2S 0.00009 -0.00999 0.03684 0.03228 -0.00035 33 2PX 0.00009 -0.00008 0.00048 0.00026 -0.00057 34 2PY 0.00005 -0.00018 0.00024 0.00015 -0.00033 35 2PZ -0.00004 0.00005 -0.00020 -0.00016 0.00021 36 3S -0.00004 0.00298 -0.01128 -0.01153 0.00524 37 3PX -0.00026 -0.00023 -0.00089 -0.00152 0.00385 38 3PY -0.00015 0.00079 -0.00023 -0.00091 0.00220 39 3PZ 0.00000 0.00000 0.00007 0.00061 -0.00013 40 4XX -0.00002 0.00181 -0.00668 -0.00600 -0.00053 41 4YY 0.00002 0.00177 -0.00659 -0.00583 -0.00046 42 4ZZ 0.00003 0.00179 -0.00660 -0.00579 -0.00049 43 4XY -0.00005 0.00002 -0.00010 -0.00017 -0.00007 44 4XZ 0.00003 -0.00002 0.00009 0.00010 0.00026 45 4YZ 0.00002 -0.00002 0.00005 0.00006 0.00015 46 6 H 1S -0.00005 -0.00002 -0.00011 -0.00006 0.00000 47 2S -0.00023 -0.00108 0.00142 0.00141 0.00174 48 3PX -0.00004 -0.00004 -0.00012 -0.00007 0.00021 49 3PY 0.00001 -0.00006 0.00010 0.00007 -0.00007 50 3PZ 0.00000 -0.00001 -0.00005 -0.00005 -0.00005 51 7 H 1S -0.00005 0.00008 -0.00009 -0.00006 0.00000 52 2S -0.00023 0.00020 0.00181 0.00135 0.00174 53 3PX -0.00001 0.00005 0.00006 0.00002 0.00005 54 3PY -0.00004 0.00008 -0.00012 -0.00009 0.00022 55 3PZ 0.00000 0.00003 -0.00004 -0.00005 -0.00005 56 8 H 1S -0.00003 0.00001 -0.00005 -0.00002 -0.00028 57 2S -0.00017 -0.00058 0.00204 0.00108 0.00123 58 3PX -0.00003 0.00001 0.00008 -0.00002 0.00017 59 3PY -0.00001 -0.00007 0.00002 -0.00001 0.00010 60 3PZ 0.00004 -0.00003 0.00010 0.00013 -0.00021 61 9 C 1S 0.00001 0.82583 -0.21794 0.50642 -0.00020 62 2S 0.00009 0.04153 -0.01097 0.02559 -0.00035 63 2PX 0.00000 0.00002 0.00012 0.00001 0.00000 64 2PY -0.00010 -0.00058 0.00014 -0.00020 0.00066 65 2PZ -0.00004 -0.00022 0.00006 -0.00013 0.00021 66 3S -0.00004 -0.01294 0.00350 -0.00946 0.00524 67 3PX 0.00000 -0.00018 -0.00081 -0.00004 -0.00001 68 3PY 0.00030 0.00113 -0.00034 0.00159 -0.00443 69 3PZ 0.00000 0.00016 -0.00007 0.00059 -0.00013 70 4XX 0.00005 -0.00737 0.00195 -0.00456 -0.00042 71 4YY -0.00005 -0.00762 0.00202 -0.00486 -0.00057 72 4ZZ 0.00003 -0.00744 0.00196 -0.00459 -0.00049 73 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00004 -0.00012 0.00003 -0.00010 -0.00030 76 10 H 1S -0.00005 -0.00012 -0.00002 -0.00005 0.00000 77 2S -0.00023 0.00166 -0.00113 0.00105 0.00174 78 3PX -0.00003 -0.00016 0.00003 -0.00007 0.00016 79 3PY 0.00003 0.00005 0.00007 0.00002 -0.00015 80 3PZ 0.00000 -0.00005 0.00000 -0.00005 -0.00005 81 11 H 1S -0.00003 -0.00005 0.00001 -0.00001 -0.00028 82 2S -0.00017 0.00221 -0.00055 0.00072 0.00123 83 3PX 0.00000 0.00002 0.00007 0.00000 0.00000 84 3PY 0.00003 -0.00007 0.00001 0.00004 -0.00020 85 3PZ 0.00004 0.00012 -0.00003 0.00011 -0.00021 86 12 H 1S -0.00005 -0.00010 0.00008 -0.00004 0.00000 87 2S -0.00023 0.00197 0.00018 0.00112 0.00174 88 3PX 0.00003 0.00015 -0.00005 0.00007 -0.00016 89 3PY 0.00003 0.00002 -0.00008 0.00002 -0.00015 90 3PZ 0.00000 -0.00005 0.00003 -0.00004 -0.00005 91 13 S 1S 0.99611 0.00000 0.00000 -0.00002 -0.27968 92 2S 0.01483 -0.00002 0.00002 -0.00026 1.02268 93 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 94 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 95 2PZ 0.00010 0.00000 0.00000 0.00001 0.00934 96 3S -0.02439 -0.00005 0.00005 -0.00073 0.08141 97 3PX 0.00000 -0.00010 -0.00044 -0.00002 0.00000 98 3PY 0.00000 0.00044 -0.00010 -0.00004 0.00000 99 3PZ -0.00015 0.00000 0.00000 0.00007 0.00207 100 4S 0.00401 0.00069 -0.00072 0.01041 -0.03451 101 4PX 0.00000 -0.00038 -0.00165 -0.00009 0.00000 102 4PY 0.00000 0.00165 -0.00037 -0.00013 0.00000 103 4PZ 0.00060 0.00026 -0.00027 0.00394 -0.00957 104 5XX 0.00845 -0.00005 0.00003 -0.00033 -0.01662 105 5YY 0.00845 0.00001 0.00002 -0.00033 -0.01662 106 5ZZ 0.00845 -0.00003 0.00003 -0.00051 -0.01692 107 5XY 0.00000 0.00001 0.00004 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00002 0.00000 0.00000 109 5YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06908 -0.92093 1 1 C 1S 0.00008 -0.00005 0.00000 -0.07439 0.10740 2 2S 0.00160 -0.00085 0.00056 0.14044 -0.20824 3 2PX 0.00063 -0.00047 0.00039 -0.05113 -0.00486 4 2PY -0.00049 0.00004 -0.00022 0.02975 -0.01510 5 2PZ 0.00052 -0.00028 0.00006 -0.02361 0.00960 6 3S -0.00390 0.00208 -0.00101 0.11996 -0.21225 7 3PX 0.00075 -0.00048 0.00062 -0.01322 0.00882 8 3PY -0.00051 0.00014 -0.00036 0.00770 -0.01292 9 3PZ 0.00028 -0.00015 -0.00010 -0.00770 0.00618 10 4XX -0.00065 0.00061 -0.00059 0.00242 0.00475 11 4YY -0.00029 -0.00011 -0.00011 -0.00269 0.00328 12 4ZZ -0.00024 0.00013 0.00007 -0.00358 0.00405 13 4XY 0.00066 -0.00018 0.00049 -0.00518 0.00154 14 4XZ -0.00064 0.00053 -0.00002 0.00475 -0.00112 15 4YZ 0.00055 0.00002 0.00001 -0.00276 0.00125 16 2 H 1S 0.00019 -0.00015 0.00010 0.03588 -0.07875 17 2S 0.00236 0.00009 -0.00014 0.00090 -0.02132 18 3PX -0.00039 -0.00004 -0.00001 -0.00422 0.00688 19 3PY 0.00019 0.00004 0.00005 -0.00125 0.00291 20 3PZ -0.00018 0.00001 0.00005 0.00095 -0.00199 21 3 H 1S 0.00028 -0.00015 0.00014 0.03743 -0.06910 22 2S 0.00116 -0.00062 0.00147 0.00311 -0.01429 23 3PX -0.00012 0.00010 -0.00030 -0.00078 -0.00079 24 3PY 0.00010 0.00000 0.00017 0.00046 -0.00002 25 3PZ -0.00012 0.00007 -0.00016 -0.00459 0.00679 26 4 H 1S 0.00023 -0.00007 0.00010 0.03588 -0.06810 27 2S 0.00124 -0.00202 -0.00014 0.00091 -0.01529 28 3PX -0.00016 0.00033 -0.00005 -0.00100 -0.00032 29 3PY 0.00013 -0.00021 -0.00002 0.00429 -0.00654 30 3PZ -0.00011 0.00014 0.00005 0.00095 -0.00197 31 5 C 1S -0.00008 -0.00005 0.00000 -0.07440 -0.16070 32 2S -0.00154 -0.00096 0.00056 0.14046 0.31158 33 2PX 0.00060 0.00051 -0.00039 0.05133 0.00246 34 2PY 0.00048 0.00007 -0.00022 0.02941 0.00592 35 2PZ -0.00050 -0.00031 0.00006 -0.02362 -0.01437 36 3S 0.00376 0.00234 -0.00101 0.11998 0.31759 37 3PX 0.00072 0.00053 -0.00063 0.01327 0.01748 38 3PY 0.00050 0.00017 -0.00036 0.00761 0.01198 39 3PZ -0.00027 -0.00017 -0.00010 -0.00771 -0.00925 40 4XX 0.00061 0.00066 -0.00059 0.00247 -0.00569 41 4YY 0.00029 -0.00010 -0.00010 -0.00275 -0.00633 42 4ZZ 0.00023 0.00014 0.00007 -0.00358 -0.00606 43 4XY 0.00065 0.00022 -0.00049 0.00514 0.00138 44 4XZ -0.00061 -0.00057 0.00002 -0.00476 -0.00201 45 4YZ -0.00054 -0.00001 0.00001 -0.00273 -0.00130 46 6 H 1S -0.00018 -0.00016 0.00010 0.03589 0.11121 47 2S -0.00237 -0.00007 -0.00014 0.00090 0.02815 48 3PX -0.00039 0.00001 0.00001 0.00421 0.00942 49 3PY -0.00019 0.00003 0.00005 -0.00128 -0.00479 50 3PZ 0.00018 0.00002 0.00005 0.00095 0.00297 51 7 H 1S -0.00023 -0.00009 0.00010 0.03589 0.10852 52 2S -0.00110 -0.00209 -0.00014 0.00091 0.02663 53 3PX -0.00014 -0.00034 0.00005 0.00103 0.00033 54 3PY -0.00011 -0.00021 -0.00002 0.00428 0.01033 55 3PZ 0.00010 0.00015 0.00005 0.00095 0.00296 56 8 H 1S -0.00027 -0.00017 0.00014 0.03744 0.10339 57 2S -0.00111 -0.00069 0.00147 0.00311 0.02138 58 3PX -0.00012 -0.00011 0.00030 0.00079 -0.00093 59 3PY -0.00010 0.00000 0.00017 0.00045 -0.00041 60 3PZ 0.00012 0.00007 -0.00016 -0.00459 -0.01016 61 9 C 1S 0.00000 0.00010 0.00000 -0.07439 0.05331 62 2S -0.00006 0.00181 0.00056 0.14045 -0.10336 63 2PX -0.00023 0.00000 0.00000 -0.00020 -0.01941 64 2PY -0.00003 0.00090 0.00045 -0.05916 0.00175 65 2PZ -0.00002 0.00059 0.00006 -0.02361 0.00477 66 3S 0.00015 -0.00442 -0.00102 0.11997 -0.10535 67 3PX -0.00014 0.00000 0.00000 -0.00005 -0.00841 68 3PY -0.00003 0.00103 0.00072 -0.01529 0.00703 69 3PZ -0.00001 0.00031 -0.00010 -0.00771 0.00307 70 4XX 0.00000 0.00014 0.00014 -0.00530 0.00240 71 4YY 0.00004 -0.00120 -0.00084 0.00502 0.00159 72 4ZZ 0.00001 -0.00027 0.00007 -0.00358 0.00201 73 4XY 0.00031 0.00001 0.00000 0.00004 0.00188 74 4XZ 0.00032 0.00001 0.00000 0.00002 0.00064 75 4YZ 0.00003 -0.00094 -0.00002 0.00549 -0.00079 76 10 H 1S 0.00003 0.00024 0.00010 0.03588 -0.02978 77 2S -0.00126 0.00200 -0.00014 0.00091 -0.00531 78 3PX 0.00000 0.00003 -0.00004 0.00319 -0.00282 79 3PY 0.00026 -0.00035 -0.00004 -0.00303 0.00095 80 3PZ 0.00008 -0.00016 0.00005 0.00095 -0.00097 81 11 H 1S -0.00001 0.00032 0.00015 0.03743 -0.03430 82 2S -0.00004 0.00131 0.00147 0.00311 -0.00709 83 3PX 0.00006 0.00000 0.00000 0.00000 -0.00053 84 3PY 0.00001 -0.00018 -0.00035 -0.00091 -0.00033 85 3PZ 0.00000 -0.00014 -0.00016 -0.00459 0.00337 86 12 H 1S -0.00005 0.00024 0.00010 0.03588 -0.04312 87 2S 0.00113 0.00208 -0.00014 0.00091 -0.01286 88 3PX 0.00000 -0.00003 0.00004 -0.00321 0.00304 89 3PY -0.00024 -0.00037 -0.00004 -0.00301 0.00277 90 3PZ -0.00007 -0.00017 0.00005 0.00095 -0.00099 91 13 S 1S 0.00000 0.00000 0.00279 0.06031 0.00000 92 2S 0.00000 0.00000 -0.01040 -0.27361 0.00000 93 2PX 0.98993 0.03638 0.00001 0.00000 0.07950 94 2PY -0.03638 0.98993 0.00014 0.00000 0.02709 95 2PZ -0.00001 -0.00014 0.99108 -0.04217 0.00000 96 3S 0.00000 0.00000 0.00102 0.55704 -0.00001 97 3PX 0.03202 0.00118 0.00000 -0.00001 -0.18906 98 3PY -0.00118 0.03202 0.00000 0.00000 -0.06441 99 3PZ 0.00000 0.00000 0.02984 0.10051 0.00000 100 4S 0.00000 0.00000 0.00077 0.13483 0.00000 101 4PX -0.00959 -0.00035 0.00000 0.00000 -0.00109 102 4PY 0.00035 -0.00959 0.00000 0.00000 -0.00037 103 4PZ 0.00000 0.00000 -0.00845 0.00816 0.00000 104 5XX 0.00002 -0.00072 -0.00022 0.00667 0.00755 105 5YY -0.00002 0.00072 -0.00022 0.00666 -0.00755 106 5ZZ 0.00000 0.00000 0.00078 -0.01054 0.00000 107 5XY -0.00083 -0.00002 0.00000 0.00000 0.02477 108 5XZ 0.00152 0.00006 0.00000 0.00000 -0.02887 109 5YZ -0.00006 0.00152 0.00000 0.00000 -0.00983 11 12 13 14 15 O O O O O Eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66216 -0.66215 1 1 C 1S 0.12356 0.08502 0.00968 0.02633 -0.00658 2 2S -0.23957 -0.16885 -0.01286 -0.05246 0.01311 3 2PX 0.01015 -0.08645 -0.12207 -0.09698 0.16334 4 2PY 0.00968 0.05029 0.07111 0.13168 0.20613 5 2PZ 0.01104 -0.06030 0.18807 -0.13071 0.03261 6 3S -0.24418 -0.18452 -0.06140 -0.07056 0.01766 7 3PX 0.01698 -0.01097 -0.03781 -0.03614 0.08013 8 3PY -0.00311 0.00638 0.02206 0.05950 0.10733 9 3PZ 0.00711 -0.01809 0.09900 -0.04017 0.01001 10 4XX 0.00318 0.00802 0.00207 0.00748 -0.00073 11 4YY 0.00605 0.00254 -0.00479 0.00154 -0.00152 12 4ZZ 0.00466 0.00211 0.00584 -0.00200 0.00050 13 4XY 0.00027 -0.00556 -0.00696 -0.00530 0.00207 14 4XZ -0.00181 0.00625 -0.00296 0.00605 -0.00742 15 4YZ 0.00054 -0.00363 0.00172 -0.00672 -0.00847 16 2 H 1S -0.07985 -0.08106 -0.08083 -0.00992 0.13430 17 2S -0.01844 -0.03616 -0.05130 -0.00307 0.07473 18 3PX 0.00655 0.00432 0.00264 -0.00165 -0.00495 19 3PY 0.00395 0.00390 0.00303 0.00359 0.00066 20 3PZ -0.00227 -0.00315 0.00145 -0.00332 0.00235 21 3 H 1S -0.07949 -0.09252 0.11113 -0.09172 0.02290 22 2S -0.01644 -0.04126 0.07050 -0.06337 0.01582 23 3PX -0.00049 -0.00129 -0.00372 -0.00212 0.00256 24 3PY 0.00071 0.00075 0.00217 0.00233 0.00291 25 3PZ 0.00781 0.00671 -0.00346 0.00414 -0.00103 26 4 H 1S -0.08910 -0.08106 -0.08089 -0.07193 -0.11381 27 2S -0.02369 -0.03616 -0.05132 -0.03786 -0.06448 28 3PX 0.00083 -0.00125 -0.00133 -0.00205 0.00452 29 3PY -0.00841 -0.00569 -0.00379 -0.00217 -0.00334 30 3PZ -0.00229 -0.00315 0.00145 -0.00404 -0.00052 31 5 C 1S 0.03123 0.08503 0.00968 -0.01886 -0.01951 32 2S -0.06055 -0.16886 -0.01285 0.03759 0.03888 33 2PX -0.01088 0.08678 0.12255 0.00262 -0.18923 34 2PY 0.01700 0.04972 0.07028 -0.22083 0.10654 35 2PZ 0.00279 -0.06030 0.18812 0.09365 0.09682 36 3S -0.06171 -0.18453 -0.06139 0.05055 0.05231 37 3PX -0.00791 0.01101 0.03797 0.01100 -0.08672 38 3PY 0.00555 0.00631 0.02179 -0.10735 0.06019 39 3PZ 0.00180 -0.01809 0.09902 0.02878 0.02974 40 4XX -0.00041 0.00808 0.00214 -0.00600 -0.00463 41 4YY 0.00274 0.00248 -0.00487 -0.00046 -0.00206 42 4ZZ 0.00118 0.00211 0.00584 0.00143 0.00148 43 4XY 0.00076 0.00552 0.00691 -0.00337 -0.00454 44 4XZ 0.00074 -0.00627 0.00298 0.00128 0.00947 45 4YZ -0.00035 -0.00359 0.00171 0.01017 -0.00370 46 6 H 1S -0.01443 -0.08106 -0.08085 -0.06261 0.11923 47 2S -0.00140 -0.03616 -0.05131 -0.03691 0.06505 48 3PX -0.00092 -0.00430 -0.00262 -0.00403 0.00332 49 3PY 0.00133 0.00393 0.00305 -0.00337 -0.00136 50 3PZ -0.00056 -0.00315 0.00145 0.00157 0.00375 51 7 H 1S -0.02828 -0.08106 -0.08087 0.12127 -0.05854 52 2S -0.00925 -0.03616 -0.05131 0.06625 -0.03470 53 3PX -0.00087 0.00122 0.00131 0.00067 -0.00493 54 3PY -0.00259 -0.00570 -0.00380 0.00361 -0.00165 55 3PZ -0.00059 -0.00315 0.00145 0.00370 0.00170 56 8 H 1S -0.02009 -0.09252 0.11117 0.06570 0.06796 57 2S -0.00416 -0.04127 0.07052 0.04539 0.04694 58 3PX -0.00010 0.00130 0.00374 -0.00047 -0.00329 59 3PY 0.00057 0.00075 0.00214 -0.00352 0.00125 60 3PZ 0.00197 0.00671 -0.00346 -0.00296 -0.00307 61 9 C 1S -0.15479 0.08502 0.00969 -0.00747 0.02609 62 2S 0.30012 -0.16885 -0.01287 0.01488 -0.05199 63 2PX -0.00670 -0.00033 -0.00045 0.25811 0.07331 64 2PY -0.00487 -0.10000 -0.14133 0.04169 -0.14889 65 2PZ -0.01384 -0.06030 0.18805 0.03705 -0.12960 66 3S 0.30590 -0.18452 -0.06144 0.02001 -0.06992 67 3PX -0.00297 -0.00004 -0.00014 0.13193 0.03753 68 3PY -0.02033 -0.01269 -0.04380 0.01690 -0.06071 69 3PZ -0.00891 -0.01809 0.09900 0.01139 -0.03985 70 4XX -0.00693 -0.00026 -0.00830 0.00028 -0.00094 71 4YY -0.00464 0.01082 0.00558 -0.00283 0.00988 72 4ZZ -0.00584 0.00211 0.00584 0.00057 -0.00198 73 4XY 0.00066 0.00004 0.00005 0.00140 0.00044 74 4XZ 0.00023 0.00002 -0.00001 -0.01096 -0.00311 75 4YZ 0.00230 0.00723 -0.00343 -0.00240 0.00854 76 10 H 1S 0.10812 -0.08106 -0.08089 -0.11134 -0.07570 77 2S 0.02768 -0.03616 -0.05132 -0.06317 -0.04000 78 3PX 0.00851 -0.00554 -0.00394 -0.00050 -0.00293 79 3PY -0.00574 0.00179 0.00077 0.00561 -0.00048 80 3PZ 0.00286 -0.00315 0.00145 -0.00038 -0.00405 81 11 H 1S 0.09958 -0.09251 0.11112 0.02600 -0.09093 82 2S 0.02060 -0.04126 0.07049 0.01796 -0.06282 83 3PX -0.00018 0.00000 -0.00001 0.00377 0.00107 84 3PY 0.00097 -0.00150 -0.00431 0.00084 -0.00299 85 3PZ -0.00979 0.00670 -0.00346 -0.00117 0.00410 86 12 H 1S 0.10353 -0.08106 -0.08087 0.13454 -0.00535 87 2S 0.02508 -0.03616 -0.05131 0.07478 -0.00053 88 3PX -0.00847 0.00555 0.00395 -0.00201 0.00220 89 3PY -0.00506 0.00176 0.00074 -0.00449 -0.00339 90 3PZ 0.00285 -0.00315 0.00145 0.00246 -0.00324 91 13 S 1S 0.00000 0.04747 -0.00527 0.00000 0.00000 92 2S 0.00000 -0.21290 0.01907 0.00000 -0.00001 93 2PX 0.02708 0.00000 -0.00002 -0.13442 -0.03894 94 2PY -0.07950 0.00000 -0.00004 0.03894 -0.13442 95 2PZ 0.00000 0.01659 -0.11110 0.00000 0.00003 96 3S -0.00001 0.48372 -0.07072 0.00000 0.00002 97 3PX -0.06440 0.00000 0.00004 0.34881 0.10106 98 3PY 0.18905 0.00000 0.00009 -0.10105 0.34881 99 3PZ 0.00000 -0.03490 0.28498 -0.00001 -0.00009 100 4S 0.00000 0.23071 0.06769 0.00000 -0.00001 101 4PX -0.00037 0.00000 0.00001 0.10531 0.03051 102 4PY 0.00110 0.00000 0.00003 -0.03051 0.10531 103 4PZ 0.00000 0.00792 0.13352 -0.00001 -0.00003 104 5XX -0.02145 -0.00248 -0.01881 -0.00173 0.00622 105 5YY 0.02145 -0.00248 -0.01882 0.00174 -0.00621 106 5ZZ 0.00000 -0.00835 0.03778 0.00000 -0.00001 107 5XY 0.00871 0.00000 0.00000 0.00718 0.00200 108 5XZ -0.00983 0.00000 0.00000 0.02969 0.00860 109 5YZ 0.02887 0.00000 0.00001 -0.00860 0.02969 16 17 18 19 20 O O O O O Eigenvalues -- -0.62222 -0.62221 -0.60268 -0.58061 -0.58060 1 1 C 1S 0.00280 0.00285 0.00000 -0.00365 0.00418 2 2S -0.00575 -0.00586 0.00000 0.00397 -0.00456 3 2PX -0.01322 0.09431 -0.13958 -0.26044 0.13769 4 2PY -0.11629 0.06678 -0.23992 -0.03166 -0.23997 5 2PZ -0.24082 -0.24540 0.00002 0.02938 -0.03363 6 3S -0.00163 -0.00166 0.00000 0.05159 -0.05910 7 3PX -0.00839 0.05802 -0.06755 -0.12735 0.07472 8 3PY -0.07170 0.04138 -0.11611 -0.00704 -0.11428 9 3PZ -0.12229 -0.12461 0.00001 0.00524 -0.00599 10 4XX 0.00206 0.00611 -0.00728 -0.00353 -0.00971 11 4YY 0.00807 0.00421 0.00728 0.00176 0.01174 12 4ZZ -0.00858 -0.00875 0.00000 0.00433 -0.00496 13 4XY 0.00072 0.00336 -0.00478 -0.01294 0.00579 14 4XZ 0.00503 0.00175 0.00508 0.00952 -0.00585 15 4YZ 0.00096 -0.00483 0.00874 0.00022 0.00843 16 2 H 1S 0.00365 0.11058 -0.14393 -0.16006 0.00545 17 2S 0.00122 0.06307 -0.09869 -0.13413 0.00681 18 3PX -0.00057 -0.00388 0.00445 0.00240 0.00199 19 3PY -0.00189 -0.00131 -0.00068 0.00300 -0.00453 20 3PZ -0.00401 -0.00234 -0.00217 -0.00245 -0.00049 21 3 H 1S -0.15206 -0.15493 0.00000 0.03347 -0.03835 22 2S -0.09738 -0.09922 0.00000 0.02161 -0.02477 23 3PX -0.00062 0.00149 -0.00220 -0.00429 0.00210 24 3PY -0.00208 0.00152 -0.00379 -0.00072 -0.00403 25 3PZ 0.00476 0.00485 0.00000 -0.00117 0.00134 26 4 H 1S 0.11049 0.00572 0.14393 0.01625 0.15932 27 2S 0.06303 0.00239 0.09869 0.01140 0.13382 28 3PX -0.00081 0.00135 -0.00279 -0.00468 0.00207 29 3PY 0.00399 0.00150 0.00353 -0.00002 0.00361 30 3PZ -0.00227 -0.00405 0.00217 0.00082 0.00236 31 5 C 1S -0.00387 0.00100 0.00000 0.00544 0.00107 32 2S 0.00795 -0.00205 0.00000 -0.00593 -0.00117 33 2PX 0.03779 -0.08684 -0.13798 -0.29101 0.04929 34 2PY 0.06486 0.11780 0.24084 -0.12003 -0.20941 35 2PZ 0.33290 -0.08587 0.00000 -0.04381 -0.00861 36 3S 0.00226 -0.00058 0.00000 -0.07698 -0.01511 37 3PX 0.02303 -0.05355 -0.06678 -0.14685 0.01831 38 3PY 0.03989 0.07281 0.11655 -0.06346 -0.09477 39 3PZ 0.16905 -0.04361 0.00000 -0.00781 -0.00153 40 4XX -0.00490 0.00414 0.00722 -0.00331 -0.00980 41 4YY -0.00911 -0.00053 -0.00723 0.00596 0.01032 42 4ZZ 0.01187 -0.00306 0.00000 -0.00646 -0.00127 43 4XY 0.00232 -0.00254 -0.00489 -0.01371 0.00350 44 4XZ 0.00522 0.00107 0.00503 0.01115 -0.00116 45 4YZ 0.00164 -0.00464 -0.00877 0.00491 0.00681 46 6 H 1S -0.06022 0.09283 0.14391 0.12987 -0.09371 47 2S -0.03361 0.05339 0.09868 0.11020 -0.07677 48 3PX -0.00248 0.00303 0.00445 0.00065 -0.00305 49 3PY 0.00231 -0.00016 0.00065 -0.00515 -0.00172 50 3PZ 0.00464 0.00006 0.00217 0.00164 -0.00189 51 7 H 1S -0.09755 -0.05214 -0.14394 0.08473 0.13589 52 2S -0.05519 -0.03049 -0.09870 0.07294 0.11277 53 3PX -0.00002 -0.00158 -0.00281 -0.00495 0.00124 54 3PY -0.00420 -0.00076 -0.00351 0.00226 0.00283 55 3PZ 0.00403 -0.00230 -0.00217 0.00080 0.00236 56 8 H 1S 0.21019 -0.05420 0.00002 -0.04995 -0.00983 57 2S 0.13461 -0.03471 0.00002 -0.03225 -0.00635 58 3PX 0.00025 -0.00158 -0.00218 -0.00469 0.00095 59 3PY 0.00099 0.00239 0.00380 -0.00187 -0.00363 60 3PZ -0.00658 0.00170 0.00000 0.00174 0.00034 61 9 C 1S 0.00107 -0.00385 0.00000 -0.00179 -0.00525 62 2S -0.00220 0.00791 0.00000 0.00196 0.00572 63 2PX -0.14459 -0.04041 0.27756 -0.19919 0.06703 64 2PY 0.01848 -0.06457 -0.00091 -0.10232 -0.30125 65 2PZ -0.09211 0.33124 -0.00001 0.01446 0.04225 66 3S -0.00062 0.00224 0.00000 0.02539 0.07422 67 3PX -0.08932 -0.02497 0.13433 -0.08824 0.02962 68 3PY 0.01131 -0.03952 -0.00044 -0.05214 -0.15339 69 3PZ -0.04677 0.16820 -0.00001 0.00258 0.00752 70 4XX 0.00269 -0.00976 0.00006 -0.00465 -0.01339 71 4YY 0.00118 -0.00418 -0.00006 0.00378 0.01084 72 4ZZ -0.00328 0.01181 0.00000 0.00213 0.00623 73 4XY -0.00360 -0.00098 0.00967 -0.01134 0.00398 74 4XZ 0.00454 0.00124 -0.01011 0.00627 -0.00210 75 4YZ 0.00146 -0.00532 0.00003 0.00398 0.01169 76 10 H 1S 0.09394 -0.05844 -0.14392 0.07531 -0.14134 77 2S 0.05401 -0.03258 -0.09869 0.06118 -0.11957 78 3PX 0.00170 -0.00320 -0.00164 -0.00063 -0.00476 79 3PY -0.00257 0.00096 0.00419 -0.00374 -0.00149 80 3PZ -0.00003 0.00464 -0.00217 0.00165 -0.00187 81 11 H 1S -0.05816 0.20914 -0.00001 0.01648 0.04817 82 2S -0.03724 0.13394 0.00000 0.01064 0.03111 83 3PX -0.00284 -0.00079 0.00438 -0.00349 0.00118 84 3PY 0.00021 -0.00070 -0.00001 -0.00164 -0.00483 85 3PZ 0.00182 -0.00654 0.00000 -0.00057 -0.00168 86 12 H 1S -0.05029 -0.09853 0.14392 -0.14611 -0.06559 87 2S -0.02943 -0.05578 0.09869 -0.12160 -0.05704 88 3PX -0.00019 0.00363 -0.00166 0.00243 0.00413 89 3PY 0.00171 0.00213 -0.00418 0.00203 -0.00350 90 3PZ -0.00237 0.00399 0.00217 -0.00245 -0.00047 91 13 S 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 -0.04525 -0.01242 0.00000 -0.13080 0.04426 94 2PY -0.01242 0.04524 0.00000 -0.04426 -0.13081 95 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.11892 0.03265 0.00000 0.35256 -0.11931 98 3PY 0.03264 -0.11891 0.00000 0.11931 0.35258 99 3PZ -0.00001 -0.00002 0.00000 -0.00001 -0.00001 100 4S 0.00000 0.00000 0.00000 0.00000 -0.00001 101 4PX 0.03188 0.00875 0.00000 0.04487 -0.01519 102 4PY 0.00875 -0.03187 0.00000 0.01519 0.04489 103 4PZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 104 5XX -0.00847 0.02970 0.00000 -0.01366 -0.03910 105 5YY 0.00847 -0.02970 0.00000 0.01367 0.03910 106 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 5XY -0.03430 -0.00978 0.00000 -0.04515 0.01578 108 5XZ -0.01460 -0.00401 0.00000 0.04068 -0.01377 109 5YZ -0.00401 0.01460 0.00000 0.01377 0.04068 21 22 23 24 25 O V V V V Eigenvalues -- -0.51513 -0.17626 -0.17625 -0.13427 -0.09931 1 1 C 1S -0.01121 -0.06448 0.05432 0.02099 -0.09752 2 2S 0.02389 0.10259 -0.08642 -0.02146 0.15477 3 2PX -0.06660 -0.19263 0.13304 0.20378 -0.03388 4 2PY 0.03874 0.07891 -0.11675 -0.11855 0.01971 5 2PZ -0.16536 -0.10365 0.08733 0.13752 -0.01176 6 3S 0.05622 0.72950 -0.61462 -0.10357 1.31535 7 3PX -0.03863 -0.34811 0.22360 0.51616 0.07413 8 3PY 0.02248 0.12351 -0.22385 -0.30026 -0.04309 9 3PZ -0.06769 -0.15884 0.13383 0.31106 -0.10178 10 4XX 0.01021 -0.00904 -0.01332 0.01589 -0.01317 11 4YY 0.00581 0.00907 0.01329 0.00426 -0.01217 12 4ZZ -0.01466 -0.01463 0.01233 -0.00837 0.00310 13 4XY -0.00446 -0.00933 -0.00588 -0.01181 0.00101 14 4XZ -0.00094 -0.00677 -0.00057 0.00243 0.00736 15 4YZ 0.00054 -0.00317 -0.00811 -0.00141 -0.00428 16 2 H 1S 0.02600 -0.03118 -0.04753 0.01227 -0.04366 17 2S 0.02161 -0.09666 -0.02634 -0.15329 -0.61968 18 3PX -0.00201 -0.00563 0.00100 0.00738 -0.00349 19 3PY -0.00004 0.00279 0.00124 -0.00516 -0.00194 20 3PZ -0.00257 -0.00289 -0.00240 0.00499 0.00061 21 3 H 1S -0.11470 -0.04770 0.04018 -0.02942 0.02785 22 2S -0.13850 -0.16959 0.14286 -0.40792 -0.36399 23 3PX -0.00207 -0.00545 0.00364 0.00792 0.00316 24 3PY 0.00121 0.00209 -0.00340 -0.00461 -0.00184 25 3PZ 0.00172 -0.00322 0.00271 0.00151 -0.00470 26 4 H 1S 0.02600 0.04154 0.03880 0.01226 -0.04364 27 2S 0.02162 0.00954 0.09974 -0.15333 -0.61960 28 3PX -0.00096 -0.00031 0.00523 0.00813 -0.00004 29 3PY 0.00176 0.00206 -0.00321 -0.00386 0.00400 30 3PZ -0.00257 0.00187 0.00325 0.00499 0.00061 31 5 C 1S -0.01121 -0.01480 -0.08299 0.02100 -0.09752 32 2S 0.02389 0.02355 0.13205 -0.02148 0.15477 33 2PX 0.06685 0.06284 0.22638 -0.20458 0.03401 34 2PY 0.03829 -0.01446 0.13870 -0.11721 0.01948 35 2PZ -0.16537 -0.02379 -0.13342 0.13754 -0.01177 36 3S 0.05621 0.16743 0.93912 -0.10372 1.31537 37 3PX 0.03877 0.12418 0.39615 -0.51817 -0.07440 38 3PY 0.02222 -0.04910 0.24840 -0.29688 -0.04262 39 3PZ -0.06769 -0.03643 -0.20447 0.31112 -0.10179 40 4XX 0.01026 -0.01534 0.00448 0.01602 -0.01318 41 4YY 0.00576 0.01535 -0.00443 0.00412 -0.01216 42 4ZZ -0.01467 -0.00336 -0.01884 -0.00836 0.00310 43 4XY 0.00443 0.01117 0.00138 0.01172 -0.00100 44 4XZ 0.00094 0.00551 0.00392 -0.00244 -0.00739 45 4YZ 0.00054 -0.00766 0.00417 -0.00140 -0.00423 46 6 H 1S 0.02601 -0.05437 0.01658 0.01227 -0.04366 47 2S 0.02162 -0.09112 -0.04161 -0.15326 -0.61968 48 3PX 0.00201 0.00370 0.00437 -0.00741 0.00348 49 3PY -0.00005 0.00291 0.00080 -0.00511 -0.00197 50 3PZ -0.00257 -0.00375 0.00000 0.00499 0.00061 51 7 H 1S 0.02599 0.05676 -0.00324 0.01226 -0.04365 52 2S 0.02162 0.07119 -0.07058 -0.15332 -0.61963 53 3PX 0.00097 -0.00311 0.00424 -0.00816 0.00006 54 3PY 0.00176 -0.00045 0.00376 -0.00381 0.00400 55 3PZ -0.00257 0.00352 -0.00130 0.00499 0.00061 56 8 H 1S -0.11471 -0.01096 -0.06140 -0.02942 0.02786 57 2S -0.13851 -0.03897 -0.21833 -0.40792 -0.36397 58 3PX 0.00208 0.00186 0.00631 -0.00795 -0.00317 59 3PY 0.00119 -0.00058 0.00391 -0.00456 -0.00182 60 3PZ 0.00172 -0.00074 -0.00414 0.00151 -0.00470 61 9 C 1S -0.01121 0.07927 0.02868 0.02099 -0.09752 62 2S 0.02389 -0.12614 -0.04564 -0.02145 0.15476 63 2PX -0.00026 0.01598 -0.04152 0.00079 -0.00013 64 2PY -0.07704 0.25346 0.09187 0.23576 -0.03919 65 2PZ -0.16535 0.12746 0.04612 0.13753 -0.01175 66 3S 0.05619 -0.89696 -0.32453 -0.10360 1.31536 67 3PX -0.00015 0.03753 -0.09911 0.00199 0.00029 68 3PY -0.04469 0.44620 0.16185 0.59716 0.08571 69 3PZ -0.06768 0.19531 0.07068 0.31110 -0.10173 70 4XX 0.00356 0.00315 0.00101 -0.00169 -0.01167 71 4YY 0.01245 -0.00320 -0.00103 0.02184 -0.01367 72 4ZZ -0.01466 0.01799 0.00651 -0.00836 0.00309 73 4XY 0.00003 0.00721 -0.02001 0.00009 -0.00001 74 4XZ 0.00000 0.00326 -0.00896 0.00001 0.00003 75 4YZ -0.00108 0.00522 0.00192 0.00281 0.00851 76 10 H 1S 0.02600 -0.02557 0.05077 0.01226 -0.04365 77 2S 0.02161 0.02552 0.09689 -0.15333 -0.61961 78 3PX 0.00103 -0.00156 0.00044 0.00078 0.00343 79 3PY -0.00172 0.00335 0.00530 0.00897 -0.00205 80 3PZ -0.00257 -0.00063 0.00370 0.00498 0.00061 81 11 H 1S -0.11470 0.05865 0.02122 -0.02942 0.02784 82 2S -0.13850 0.20851 0.07542 -0.40794 -0.36404 83 3PX -0.00001 0.00052 -0.00135 0.00003 0.00001 84 3PY -0.00240 0.00708 0.00257 0.00917 0.00366 85 3PZ 0.00172 0.00395 0.00143 0.00151 -0.00470 86 12 H 1S 0.02600 0.01283 -0.05538 0.01227 -0.04365 87 2S 0.02161 0.08161 -0.05816 -0.15331 -0.61963 88 3PX -0.00105 0.00096 0.00133 -0.00072 -0.00345 89 3PY -0.00171 0.00596 -0.00194 0.00897 -0.00203 90 3PZ -0.00257 0.00188 -0.00325 0.00499 0.00061 91 13 S 1S -0.02048 0.00000 0.00000 0.04594 -0.01031 92 2S 0.09368 0.00000 -0.00001 -0.19602 0.06667 93 2PX 0.00000 0.05975 -0.16687 0.00001 0.00000 94 2PY 0.00000 -0.16687 -0.05974 0.00000 0.00000 95 2PZ -0.22527 0.00001 0.00000 -0.10470 0.06758 96 3S -0.22315 -0.00001 0.00004 0.57654 -0.06280 97 3PX 0.00001 -0.17155 0.47913 -0.00002 -0.00001 98 3PY 0.00001 0.47913 0.17154 0.00000 0.00000 99 3PZ 0.60707 -0.00003 0.00001 0.32150 -0.21652 100 4S -0.20827 0.00003 0.00006 1.21226 -0.64822 101 4PX 0.00000 -0.35991 1.00529 -0.00008 0.00001 102 4PY 0.00002 1.00523 0.35994 0.00003 -0.00001 103 4PZ 0.25066 0.00000 0.00003 0.73955 -0.24650 104 5XX 0.01328 0.09659 0.03567 -0.02916 0.03679 105 5YY 0.01328 -0.09660 -0.03568 -0.02914 0.03677 106 5ZZ -0.00444 0.00000 0.00001 0.05957 -0.04783 107 5XY 0.00000 -0.04119 0.11153 -0.00001 0.00001 108 5XZ 0.00000 0.03870 -0.10811 0.00001 0.00000 109 5YZ 0.00000 -0.10810 -0.03871 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- -0.05809 -0.05808 -0.05752 -0.02776 -0.02776 1 1 C 1S 0.00441 -0.00016 0.02090 0.01245 -0.08513 2 2S 0.03964 -0.00273 -0.00314 -0.01678 0.11478 3 2PX -0.06530 -0.11704 0.09691 0.00470 0.23964 4 2PY 0.01879 -0.21173 -0.05437 0.08678 -0.12635 5 2PZ -0.03604 0.00102 -0.20369 0.00518 -0.03555 6 3S -0.32962 0.01991 -0.37954 -0.22099 1.51127 7 3PX 0.03970 -0.52918 0.41009 -0.11279 0.54681 8 3PY -0.10630 -0.90431 -0.22989 -0.00839 -0.32900 9 3PZ -0.19183 0.00875 -0.61802 0.03513 -0.24050 10 4XX -0.00611 0.02671 0.00356 0.00895 -0.00793 11 4YY -0.00731 -0.02579 -0.00254 -0.00496 -0.01934 12 4ZZ 0.02484 -0.00161 0.01322 -0.00015 0.00101 13 4XY 0.00360 0.01695 -0.00671 0.00637 -0.00859 14 4XZ 0.00446 -0.00482 0.00255 -0.00498 0.01122 15 4YZ -0.00330 -0.00756 -0.00141 -0.00462 -0.00763 16 2 H 1S -0.01849 0.12630 -0.01812 0.06150 -0.06596 17 2S -0.00162 1.07184 -0.41079 0.16411 -1.10833 18 3PX -0.00232 0.00230 0.00209 0.00066 -0.00221 19 3PY 0.00251 -0.00077 -0.00525 -0.00190 -0.00991 20 3PZ -0.00385 -0.00336 -0.00304 -0.00021 0.00395 21 3 H 1S 0.08434 -0.00541 0.05185 -0.00142 0.00976 22 2S 0.35085 -0.01733 0.93239 0.03035 -0.20708 23 3PX 0.00029 -0.00399 -0.00292 -0.00212 0.00671 24 3PY -0.00079 -0.00673 0.00177 -0.00132 -0.00428 25 3PZ 0.00098 -0.00004 0.00436 0.00042 -0.00289 26 4 H 1S -0.03559 -0.12284 -0.01633 -0.04005 -0.08081 27 2S -0.14842 -1.06736 -0.39535 0.16005 -1.10902 28 3PX -0.00354 -0.00126 0.00562 -0.00405 0.00664 29 3PY 0.00099 0.00151 0.00075 -0.00230 0.00643 30 3PZ -0.00336 0.00381 -0.00310 -0.00093 0.00384 31 5 C 1S -0.00262 -0.00359 0.02089 0.06749 0.05334 32 2S -0.02216 -0.03297 -0.00322 -0.09100 -0.07193 33 2PX -0.13128 0.01938 -0.09749 0.16212 0.17766 34 2PY 0.15664 -0.14482 -0.05360 0.14877 0.03111 35 2PZ 0.02167 0.02928 -0.20362 0.02819 0.02227 36 3S 0.18723 0.27283 -0.37903 -1.19827 -0.94699 37 3PX -0.38761 0.35331 -0.41199 0.45892 0.32169 38 3PY 0.78234 -0.47303 -0.22625 0.21675 0.24286 39 3PZ 0.11187 0.15744 -0.61767 0.19073 0.15066 40 4XX -0.01718 0.02112 0.00363 0.01183 -0.00040 41 4YY 0.02467 -0.00996 -0.00258 0.00980 0.01749 42 4ZZ -0.01400 -0.02061 0.01318 -0.00080 -0.00064 43 4XY 0.01590 -0.00780 0.00668 -0.01054 -0.00174 44 4XZ -0.00101 0.00646 -0.00256 0.01134 0.00480 45 4YZ 0.00801 -0.00208 -0.00138 0.00180 0.00868 46 6 H 1S -0.08835 0.09211 -0.01820 0.09001 0.00573 47 2S -0.84463 0.65930 -0.41171 0.88038 0.69307 48 3PX 0.00039 -0.00326 -0.00213 -0.00196 -0.00109 49 3PY -0.00092 -0.00242 -0.00524 0.00543 0.00851 50 3PZ 0.00502 0.00098 -0.00303 -0.00286 -0.00273 51 7 H 1S 0.11887 -0.04726 -0.01616 0.02637 0.08625 52 2S 0.93466 -0.53732 -0.39415 0.87777 0.69637 53 3PX -0.00316 -0.00201 -0.00562 0.00746 0.00202 54 3PY -0.00178 0.00016 0.00078 -0.00613 -0.00310 55 3PZ -0.00095 0.00499 -0.00309 -0.00332 -0.00215 56 8 H 1S -0.04757 -0.06996 0.05170 -0.00774 -0.00612 57 2S -0.20329 -0.28851 0.93180 0.16413 0.12980 58 3PX -0.00294 0.00265 0.00293 0.00616 0.00346 59 3PY 0.00581 -0.00352 0.00175 0.00194 0.00400 60 3PZ -0.00058 -0.00080 0.00436 0.00229 0.00181 61 9 C 1S -0.00208 0.00420 0.02085 -0.07995 0.03178 62 2S -0.01744 0.03567 -0.00372 0.10780 -0.04285 63 2PX -0.21764 -0.10677 0.00011 0.02973 0.07231 64 2PY 0.02898 -0.05766 0.11203 0.25410 -0.10130 65 2PZ 0.01730 -0.03485 -0.20320 -0.03342 0.01329 66 3S 0.14783 -0.30106 -0.37511 1.41927 -0.56423 67 3PX -0.94344 -0.46139 0.00043 -0.02189 -0.06093 68 3PY -0.03880 0.08609 0.46882 0.59932 -0.23806 69 3PZ 0.08881 -0.17997 -0.61534 -0.22595 0.08987 70 4XX 0.00211 -0.00385 -0.00598 -0.02151 0.00861 71 4YY 0.00379 -0.00822 0.00720 -0.00411 0.00157 72 4ZZ -0.01104 0.02252 0.01287 0.00095 -0.00038 73 4XY 0.03127 0.01529 0.00009 0.00385 0.00948 74 4XZ -0.00807 -0.00393 0.00000 -0.00238 -0.00612 75 4YZ -0.00242 0.00501 0.00284 0.01272 -0.00503 76 10 H 1S -0.10013 -0.07943 -0.01698 -0.08788 -0.02028 77 2S -0.92710 -0.54365 -0.40307 -1.04198 0.41200 78 3PX 0.00092 -0.00058 0.00351 0.00773 -0.00598 79 3PY -0.00044 -0.00395 0.00450 0.00187 -0.00284 80 3PZ 0.00484 -0.00170 -0.00302 0.00352 -0.00180 81 11 H 1S -0.03751 0.07653 0.05066 0.00917 -0.00365 82 2S -0.16102 0.32677 0.92759 -0.19434 0.07720 83 3PX -0.00704 -0.00344 -0.00002 -0.00080 -0.00209 84 3PY -0.00024 0.00055 -0.00342 0.00747 -0.00296 85 3PZ -0.00046 0.00093 0.00435 -0.00272 0.00108 86 12 H 1S 0.12418 0.03035 -0.01671 -0.04997 0.07509 87 2S 0.99880 0.39894 -0.40079 -1.04048 0.41594 88 3PX 0.00014 0.00107 -0.00347 -0.00970 0.00096 89 3PY 0.00337 -0.00209 0.00452 0.00338 0.00077 90 3PZ -0.00162 -0.00486 -0.00302 0.00379 -0.00111 91 13 S 1S -0.00006 0.00010 0.01323 0.00000 0.00000 92 2S 0.00027 -0.00042 -0.05775 0.00000 0.00000 93 2PX 0.02464 0.01216 0.00003 -0.02355 -0.05867 94 2PY -0.01216 0.02465 -0.00024 -0.05866 0.02355 95 2PZ 0.00017 -0.00026 -0.03433 0.00000 0.00000 96 3S -0.00078 0.00120 0.16518 -0.00002 -0.00001 97 3PX -0.10187 -0.05028 -0.00012 0.08108 0.20198 98 3PY 0.05029 -0.10189 0.00100 0.20195 -0.08107 99 3PZ -0.00043 0.00067 0.08956 -0.00001 0.00000 100 4S -0.00221 0.00338 0.45702 0.00001 -0.00001 101 4PX 0.39233 0.19360 0.00042 -0.00205 -0.00505 102 4PY -0.19362 0.39232 -0.00383 -0.00511 0.00206 103 4PZ -0.00315 0.00486 0.65862 0.00000 -0.00002 104 5XX 0.03700 -0.07696 0.02678 -0.01571 0.00613 105 5YY -0.03725 0.07734 0.02528 0.01571 -0.00613 106 5ZZ 0.00023 -0.00036 -0.04967 0.00000 0.00000 107 5XY -0.08910 -0.04288 -0.00011 -0.00708 -0.01814 108 5XZ -0.07976 -0.03936 -0.00009 -0.01741 -0.04337 109 5YZ 0.03937 -0.07976 0.00078 -0.04336 0.01741 31 32 33 34 35 V V V V V Eigenvalues -- -0.00494 -0.00492 0.01358 0.16087 0.17616 1 1 C 1S 0.03638 -0.01606 0.00000 0.00428 0.01303 2 2S -0.06778 0.02990 0.00000 0.04651 -0.06652 3 2PX 0.02006 0.05563 0.13977 -0.10802 0.05795 4 2PY 0.04305 0.09180 0.24025 0.06291 0.11259 5 2PZ -0.28077 0.12384 -0.00004 0.01275 -0.03559 6 3S -0.55318 0.24416 0.00001 -0.34880 0.08374 7 3PX 0.13455 0.11685 0.38544 0.06176 -0.07183 8 3PY 0.07128 0.27138 0.66260 -0.03601 -0.14176 9 3PZ -0.96356 0.42499 -0.00010 -0.07997 0.00150 10 4XX -0.00562 0.01138 -0.00971 -0.00493 0.00866 11 4YY -0.01215 -0.00354 0.00970 0.01311 0.00709 12 4ZZ 0.02605 -0.01149 0.00000 0.00684 -0.01058 13 4XY 0.00220 0.00487 -0.00637 0.01832 -0.02175 14 4XZ 0.00109 0.00517 0.00419 0.00353 0.01652 15 4YZ 0.00417 0.00787 0.00720 -0.00205 -0.00583 16 2 H 1S -0.02920 0.01762 -0.06900 0.03033 -0.03933 17 2S -0.31109 -0.21184 -0.89653 0.13211 -0.08782 18 3PX -0.00066 0.00146 -0.00576 0.00395 -0.00915 19 3PY -0.00223 -0.00083 0.00142 0.00742 0.00323 20 3PZ -0.00659 0.00675 0.00470 0.00461 0.00247 21 3 H 1S 0.12659 -0.05584 0.00001 0.01436 -0.04176 22 2S 1.54142 -0.67997 0.00007 -0.09720 0.10793 23 3PX 0.00080 0.00451 0.00383 -0.01114 0.00734 24 3PY 0.00367 0.00674 0.00658 0.00648 0.00265 25 3PZ 0.00741 -0.00327 0.00000 -0.00246 0.00328 26 4 H 1S -0.03270 0.00967 0.06900 0.03033 0.01946 27 2S -0.05344 0.37248 0.89652 0.13226 0.30261 28 3PX 0.00002 -0.00216 0.00408 -0.00449 0.01968 29 3PY 0.00176 -0.00066 -0.00430 -0.00711 -0.01261 30 3PZ -0.00943 0.00031 -0.00470 0.00461 0.00742 31 5 C 1S -0.03209 -0.02349 0.00000 0.00428 0.02162 32 2S 0.05978 0.04376 0.00001 0.04651 -0.11032 33 2PX 0.03112 -0.04949 0.13818 0.10846 -0.04385 34 2PY -0.06197 0.08077 -0.24115 0.06219 0.09839 35 2PZ 0.24761 0.18125 0.00007 0.01276 -0.05905 36 3S 0.48791 0.35721 0.00005 -0.34880 0.13881 37 3PX 0.15563 -0.08358 0.38108 -0.06198 0.05354 38 3PY -0.12891 0.25040 -0.66505 -0.03560 -0.12428 39 3PZ 0.84980 0.62203 0.00021 -0.07996 0.00249 40 4XX 0.00309 0.01227 0.00963 -0.00514 0.02081 41 4YY 0.01259 -0.00079 -0.00963 0.01331 0.00532 42 4ZZ -0.02298 -0.01682 0.00000 0.00684 -0.01754 43 4XY 0.00327 -0.00438 -0.00652 -0.01818 0.03195 44 4XZ 0.00213 -0.00477 0.00414 -0.00354 -0.02616 45 4YZ -0.00578 0.00682 -0.00722 -0.00203 -0.01179 46 6 H 1S 0.02473 0.02348 0.06900 0.03033 -0.04138 47 2S 0.34928 -0.14008 0.89649 0.13217 0.01272 48 3PX -0.00031 -0.00156 -0.00576 -0.00391 0.00307 49 3PY 0.00236 -0.00032 -0.00138 0.00745 -0.00039 50 3PZ 0.00498 0.00801 -0.00470 0.00461 0.00611 51 7 H 1S 0.02986 0.01648 -0.06899 0.03032 0.00843 52 2S -0.02789 0.37538 -0.89645 0.13225 0.34361 53 3PX -0.00045 0.00211 0.00411 0.00444 -0.02178 54 3PY -0.00157 -0.00103 0.00428 -0.00714 -0.01307 55 3PZ 0.00914 0.00233 0.00470 0.00461 0.01031 56 8 H 1S -0.11164 -0.08172 -0.00001 0.01437 -0.06927 57 2S -1.35942 -0.99517 -0.00017 -0.09724 0.17901 58 3PX 0.00171 -0.00420 0.00378 0.01118 -0.00974 59 3PY -0.00504 0.00583 -0.00660 0.00640 0.00026 60 3PZ -0.00654 -0.00479 0.00000 -0.00246 0.00544 61 9 C 1S -0.00429 0.03954 0.00000 0.00426 -0.03465 62 2S 0.00800 -0.07365 0.00000 0.04663 0.17679 63 2PX 0.11663 0.01266 -0.27796 -0.00042 0.01935 64 2PY 0.00010 -0.00476 0.00091 -0.12502 0.01747 65 2PZ 0.03314 -0.30504 0.00000 0.01279 0.09462 66 3S 0.06525 -0.60117 -0.00002 -0.34896 -0.22220 67 3PX 0.31882 0.03491 -0.76653 0.00024 -0.02429 68 3PY -0.01060 0.08725 0.00251 0.07150 -0.02449 69 3PZ 0.11373 -1.04687 0.00001 -0.07995 -0.00393 70 4XX 0.00111 -0.00960 0.00007 0.02235 0.02357 71 4YY 0.00099 -0.00971 -0.00007 -0.01420 -0.06547 72 4ZZ -0.00308 0.02831 0.00000 0.00686 0.02811 73 4XY 0.01075 0.00117 0.01289 -0.00014 -0.00186 74 4XZ 0.01022 0.00111 -0.00833 0.00001 0.00035 75 4YZ 0.00010 -0.00126 0.00003 0.00405 -0.04577 76 10 H 1S -0.00064 -0.03409 -0.06899 0.03034 0.03085 77 2S 0.33916 -0.16341 -0.89651 0.13200 -0.25595 78 3PX -0.00112 0.00196 0.00165 -0.00840 -0.00134 79 3PY -0.00173 -0.00037 -0.00569 -0.00029 -0.01586 80 3PZ -0.00255 -0.00908 0.00470 0.00460 -0.01279 81 11 H 1S -0.01494 0.13755 0.00000 0.01444 0.11103 82 2S -0.18194 1.67477 0.00001 -0.09739 -0.28681 83 3PX 0.00880 0.00095 -0.00761 -0.00004 0.00087 84 3PY 0.00011 -0.00126 0.00002 -0.01289 -0.01332 85 3PZ -0.00088 0.00805 0.00000 -0.00246 -0.00871 86 12 H 1S 0.00796 -0.03315 0.06900 0.03034 0.02188 87 2S -0.29604 -0.23244 0.89656 0.13202 -0.31548 88 3PX -0.00066 -0.00215 0.00169 0.00840 0.00079 89 3PY 0.00177 0.00003 0.00568 -0.00035 -0.02088 90 3PZ 0.00444 -0.00832 -0.00470 0.00460 -0.01354 91 13 S 1S 0.00000 0.00000 0.00000 0.02382 -0.00001 92 2S 0.00000 0.00000 0.00000 -0.04039 0.00001 93 2PX 0.04130 0.00462 0.00000 0.00000 0.03637 94 2PY -0.00462 0.04131 0.00000 0.00011 0.24843 95 2PZ 0.00000 0.00000 0.00000 0.25842 -0.00011 96 3S 0.00000 -0.00002 -0.00003 0.51302 -0.00020 97 3PX -0.12988 -0.01454 0.00000 -0.00001 -0.15795 98 3PY 0.01452 -0.12994 0.00000 -0.00046 -1.07882 99 3PZ 0.00000 0.00000 0.00001 -1.06310 0.00044 100 4S 0.00000 0.00000 0.00000 -0.35957 0.00017 101 4PX -0.38690 -0.04332 -0.00008 0.00003 0.24725 102 4PY 0.04330 -0.38684 -0.00002 0.00073 1.68884 103 4PZ 0.00000 -0.00005 -0.00005 1.40247 -0.00057 104 5XX 0.00665 -0.06524 -0.00001 0.08172 0.06283 105 5YY -0.00665 0.06524 0.00000 0.08169 -0.06289 106 5ZZ 0.00000 0.00001 0.00001 -0.12140 0.00005 107 5XY -0.07533 -0.00769 -0.00001 0.00000 0.00989 108 5XZ -0.03861 -0.00433 -0.00001 0.00000 -0.02280 109 5YZ 0.00433 -0.03862 0.00000 -0.00006 -0.15573 36 37 38 39 40 V V V V V Eigenvalues -- 0.17617 0.23368 0.23369 0.25271 0.37267 1 1 C 1S -0.03248 -0.01377 0.00850 -0.00612 -0.00221 2 2S 0.16577 -0.00625 0.00384 -0.00872 0.11393 3 2PX 0.03969 0.06820 -0.33452 0.25858 -0.38711 4 2PY 0.03561 -0.34037 -0.29237 -0.15055 0.22518 5 2PZ 0.08869 -0.23055 0.14241 -0.16293 -0.27585 6 3S -0.20850 0.24985 -0.15417 0.02201 -0.58468 7 3PX -0.05190 -0.10196 0.41810 -0.17934 1.05061 8 3PY -0.04344 0.42455 0.34837 0.10451 -0.61113 9 3PZ -0.00372 0.12970 -0.08019 0.36780 0.63133 10 4XX -0.04329 -0.02779 -0.03633 0.00370 0.02377 11 4YY 0.00401 0.03238 0.03349 0.01880 0.00781 12 4ZZ 0.02636 -0.02769 0.01710 -0.05023 -0.01161 13 4XY 0.03994 -0.00315 -0.03317 0.01530 -0.01621 14 4XZ -0.03643 -0.01110 0.01606 -0.04359 0.00445 15 4YZ 0.02271 0.01591 0.00598 0.02535 -0.00260 16 2 H 1S 0.01293 -0.06520 -0.23240 0.12024 -0.06691 17 2S -0.34612 -0.06757 0.20088 -0.13898 -0.19328 18 3PX -0.02037 -0.00503 0.01975 -0.00906 0.00269 19 3PY 0.01236 0.00268 0.01217 -0.00202 0.00114 20 3PZ -0.01333 -0.00043 -0.00649 0.00552 0.00143 21 3 H 1S 0.10410 -0.09928 0.06133 -0.21904 -0.17739 22 2S -0.26888 0.10671 -0.06585 -0.15916 -0.24957 23 3PX -0.00959 0.00155 0.00380 -0.01891 -0.00853 24 3PY 0.00835 0.00398 0.00570 0.01100 0.00496 25 3PZ -0.00817 0.01200 -0.00741 0.00183 0.00688 26 4 H 1S 0.03653 0.17852 0.16240 0.12034 -0.06690 27 2S -0.18949 -0.20985 -0.02951 -0.13901 -0.19325 28 3PX -0.00997 -0.00143 0.00468 -0.00272 0.00034 29 3PY 0.00398 0.02209 0.00766 0.00888 -0.00290 30 3PZ -0.01135 0.00560 0.00329 0.00552 0.00144 31 5 C 1S 0.02753 0.01424 0.00767 -0.00611 -0.00221 32 2S -0.14047 0.00647 0.00346 -0.00873 0.11395 33 2PX 0.05393 0.08997 0.32785 -0.25956 0.38859 34 2PY -0.06610 0.32199 -0.31410 -0.14880 0.22263 35 2PZ -0.07515 0.23855 0.12857 -0.16290 -0.27588 36 3S 0.17663 -0.25849 -0.13917 0.02203 -0.58475 37 3PX -0.06944 -0.12912 -0.40889 0.18005 -1.05466 38 3PY 0.08188 -0.40242 0.37551 0.10330 -0.60421 39 3PZ 0.00318 -0.13421 -0.07239 0.36777 0.63140 40 4XX 0.03950 0.02558 -0.03752 0.00353 0.02396 41 4YY -0.00621 -0.03034 0.03496 0.01897 0.00762 42 4ZZ -0.02234 0.02866 0.01543 -0.05024 -0.01161 43 4XY 0.03190 -0.00161 0.03386 -0.01518 0.01609 44 4XZ -0.03047 -0.01213 -0.01533 0.04375 -0.00447 45 4YZ -0.01997 -0.01545 0.00701 0.02506 -0.00257 46 6 H 1S -0.00139 0.05135 -0.23584 0.12027 -0.06692 47 2S 0.35692 0.07930 0.19655 -0.13895 -0.19331 48 3PX -0.02220 -0.00620 -0.01934 0.00904 -0.00268 49 3PY -0.01262 -0.00192 0.01243 -0.00208 0.00116 50 3PZ 0.01211 0.00005 -0.00650 0.00552 0.00143 51 7 H 1S -0.04054 -0.16864 0.17266 0.12031 -0.06691 52 2S 0.09707 0.20778 -0.04183 -0.13897 -0.19327 53 3PX -0.00406 -0.00185 -0.00453 0.00278 -0.00036 54 3PY -0.00026 -0.02159 0.00898 0.00886 -0.00290 55 3PZ 0.00881 -0.00540 0.00362 0.00552 0.00144 56 8 H 1S -0.08823 0.10276 0.05535 -0.21903 -0.17740 57 2S 0.22785 -0.11038 -0.05946 -0.15919 -0.24960 58 3PX -0.00720 0.00129 -0.00384 0.01898 0.00856 59 3PY -0.00871 -0.00365 0.00595 0.01088 0.00490 60 3PZ 0.00692 -0.01242 -0.00669 0.00183 0.00688 61 9 C 1S 0.00496 -0.00048 -0.01617 -0.00612 -0.00221 62 2S -0.02529 -0.00022 -0.00734 -0.00870 0.11395 63 2PX 0.13486 -0.49446 0.01549 0.00097 -0.00149 64 2PY -0.00297 0.00960 0.27025 0.29928 -0.44789 65 2PZ -0.01353 -0.00798 -0.27084 -0.16300 -0.27594 66 3S 0.03177 0.00868 0.29349 0.02207 -0.58475 67 3PX -0.16920 0.60065 -0.01891 -0.00065 0.00404 68 3PY 0.00408 -0.01246 -0.35431 -0.20770 1.21552 69 3PZ 0.00057 0.00448 0.15233 0.36783 0.63148 70 4XX -0.00343 0.00016 0.01739 0.02651 -0.00036 71 4YY 0.00943 -0.00001 -0.01200 -0.00400 0.03194 72 4ZZ -0.00402 -0.00096 -0.03252 -0.05024 -0.01161 73 4XY -0.01058 -0.06042 0.00167 -0.00012 0.00013 74 4XZ 0.00351 0.01555 -0.00053 -0.00017 0.00002 75 4YZ 0.00654 -0.00066 -0.02066 -0.05043 0.00516 76 10 H 1S 0.02758 0.23385 0.05970 0.12033 -0.06693 77 2S 0.24909 -0.14013 -0.15892 -0.13902 -0.19329 78 3PX -0.00128 0.01758 0.01037 0.00629 -0.00233 79 3PY 0.02017 -0.00669 -0.01045 -0.00684 0.00176 80 3PZ 0.00452 0.00583 0.00287 0.00552 0.00143 81 11 H 1S -0.01588 -0.00344 -0.11658 -0.21906 -0.17741 82 2S 0.04102 0.00371 0.12539 -0.15916 -0.24961 83 3PX 0.00638 0.00803 -0.00024 -0.00007 -0.00003 84 3PY 0.00188 -0.00005 -0.00078 -0.02188 -0.00986 85 3PZ 0.00125 0.00042 0.01410 0.00184 0.00689 86 12 H 1S -0.03513 -0.22993 0.07339 0.12030 -0.06692 87 2S -0.16733 0.13054 -0.16689 -0.13902 -0.19329 88 3PX -0.00170 0.01698 -0.01146 -0.00633 0.00234 89 3PY -0.01491 0.00596 -0.01075 -0.00680 0.00175 90 3PZ -0.00076 -0.00565 0.00321 0.00552 0.00143 91 13 S 1S 0.00000 0.00000 0.00001 -0.01759 -0.02821 92 2S 0.00000 0.00000 0.00001 -0.03543 -0.01105 93 2PX 0.24843 0.03909 -0.00102 0.00001 -0.00001 94 2PY -0.03637 0.00102 0.03909 0.00001 0.00001 95 2PZ 0.00001 -0.00001 -0.00002 0.08658 0.04553 96 3S 0.00006 0.00007 0.00020 -0.55128 -0.82442 97 3PX -1.07882 -0.17712 0.00464 -0.00005 0.00003 98 3PY 0.15795 -0.00464 -0.17715 -0.00005 -0.00004 99 3PZ -0.00003 0.00004 0.00008 -0.38989 -0.10821 100 4S -0.00005 -0.00013 -0.00045 1.03006 3.64286 101 4PX 1.68883 -0.19676 0.00516 0.00006 -0.00006 102 4PY -0.24728 -0.00516 -0.19673 -0.00004 0.00013 103 4PZ 0.00004 -0.00007 -0.00014 0.36560 1.16719 104 5XX -0.00856 0.00743 0.20493 -0.23256 -0.04437 105 5YY 0.00858 -0.00740 -0.20483 -0.23266 -0.04440 106 5ZZ 0.00000 -0.00001 -0.00006 0.29891 0.12404 107 5XY 0.07259 0.23658 -0.00855 0.00001 0.00001 108 5XZ -0.15575 0.11900 -0.00312 0.00001 -0.00001 109 5YZ 0.02280 0.00312 0.11901 0.00004 0.00003 41 42 43 44 45 V V V V V Eigenvalues -- 0.39645 0.39645 0.45547 0.48795 0.48795 1 1 C 1S 0.00540 -0.01375 0.01937 -0.02364 -0.00620 2 2S -0.03933 0.10016 0.01438 -0.08555 -0.02245 3 2PX 0.16952 -0.36196 0.00034 -0.18056 0.16158 4 2PY -0.04410 0.23199 -0.00025 -0.01302 0.35578 5 2PZ 0.15022 -0.38249 0.36647 0.42848 0.11256 6 3S 0.07463 -0.18997 -1.07928 0.60360 0.15840 7 3PX -0.46046 0.94959 1.10856 0.61316 -0.43334 8 3PY 0.09357 -0.62089 -0.64474 -0.02093 -1.02713 9 3PZ -0.37489 0.95452 -0.65486 -1.03616 -0.27219 10 4XX -0.02451 0.04479 -0.00898 0.00866 -0.01793 11 4YY 0.00212 0.01219 -0.01692 -0.06026 0.00438 12 4ZZ 0.01048 -0.02666 -0.00419 0.01367 0.00360 13 4XY 0.01094 -0.03942 -0.00807 -0.05665 -0.02815 14 4XZ -0.01653 0.03504 -0.05032 0.02597 -0.03198 15 4YZ 0.00410 -0.02255 0.02929 0.00683 -0.06487 16 2 H 1S 0.03912 -0.16089 -0.09291 -0.32634 0.05459 17 2S 0.02690 -0.28802 -0.44392 -0.31540 0.31719 18 3PX -0.01102 -0.00817 0.00526 0.02075 -0.02180 19 3PY 0.00781 0.00002 -0.00599 -0.02007 -0.02359 20 3PZ -0.01162 0.00447 -0.01892 -0.00867 -0.01662 21 3 H 1S 0.10859 -0.27644 0.04257 0.03036 0.00801 22 2S 0.12597 -0.32070 0.15103 0.32219 0.08471 23 3PX -0.00585 0.01189 -0.02778 0.01181 -0.01525 24 3PY 0.00104 -0.00784 0.01616 0.00350 -0.03062 25 3PZ -0.00510 0.01300 -0.03644 -0.04569 -0.01200 26 4 H 1S 0.08083 -0.14453 -0.09285 -0.25740 -0.20783 27 2S 0.17632 -0.22936 -0.44377 -0.11893 -0.43127 28 3PX 0.01172 0.00536 0.00781 0.02891 0.00514 29 3PY -0.00901 0.00131 -0.00161 0.00797 -0.03065 30 3PZ 0.00547 0.01118 -0.01892 -0.01572 0.01021 31 5 C 1S 0.00921 0.01155 0.01937 0.01720 -0.01737 32 2S -0.06708 -0.08415 0.01440 0.06223 -0.06283 33 2PX -0.26928 -0.29737 -0.00031 -0.23637 -0.04528 34 2PY -0.10863 -0.20674 -0.00015 0.19375 0.30002 35 2PZ 0.25613 0.32139 0.36639 -0.31170 0.31485 36 3S 0.12724 0.15945 -1.07935 -0.43905 0.44338 37 3PX 0.72132 0.77549 -1.11289 0.74503 0.05526 38 3PY 0.26735 0.56056 -0.63764 -0.50936 -0.89544 39 3PZ -0.63921 -0.80200 -0.65467 0.75378 -0.76139 40 4XX -0.03685 -0.03598 -0.00888 -0.01697 -0.01043 41 4YY -0.00130 -0.01189 -0.01700 0.05449 -0.02749 42 4ZZ 0.01786 0.02240 -0.00420 -0.00994 0.01006 43 4XY -0.02179 -0.03426 0.00801 -0.03390 0.05293 44 4XZ 0.02618 0.02877 0.05051 0.03836 0.01398 45 4YZ 0.01039 0.02016 0.02895 -0.03914 -0.05247 46 6 H 1S 0.08476 0.14223 -0.09291 0.30872 -0.11901 47 2S 0.11047 0.26728 -0.44395 0.43293 0.11263 48 3PX 0.00817 -0.01107 -0.00530 0.02899 0.00802 49 3PY 0.00741 -0.00224 -0.00595 0.00509 -0.03058 50 3PZ -0.01242 -0.00086 -0.01892 -0.00099 -0.01872 51 7 H 1S 0.11979 0.11431 -0.09287 0.11589 -0.30988 52 2S 0.23602 0.16723 -0.44385 -0.11700 -0.43183 53 3PX -0.00968 0.00858 -0.00782 0.02213 -0.01928 54 3PY -0.00894 0.00135 -0.00156 -0.02260 -0.02221 55 3PZ 0.00194 -0.01230 -0.01892 0.01873 0.00079 56 8 H 1S 0.18513 0.23226 0.04254 -0.02208 0.02235 57 2S 0.21477 0.26942 0.15096 -0.23436 0.23684 58 3PX 0.00911 0.00969 0.02789 0.01781 0.00696 59 3PY 0.00324 0.00713 0.01597 -0.01871 -0.02463 60 3PZ -0.00870 -0.01092 -0.03644 0.03324 -0.03357 61 9 C 1S -0.01461 0.00220 0.01936 0.00644 0.02358 62 2S 0.10638 -0.01600 0.01438 0.02333 0.08535 63 2PX 0.00601 0.05032 0.00000 -0.38759 0.10648 64 2PY -0.45630 0.06849 0.00037 0.04202 0.14871 65 2PZ -0.40635 0.06117 0.36639 -0.11679 -0.42731 66 3S -0.20157 0.03020 -1.07927 -0.16454 -0.60210 67 3PX -0.02007 -0.16071 0.00427 1.10229 -0.30323 68 3PY 1.20344 -0.18044 1.28258 -0.15102 -0.53797 69 3PZ 1.01404 -0.15261 -0.65460 0.28241 1.03339 70 4XX -0.00982 0.00143 -0.02099 0.02345 0.08521 71 4YY 0.07036 -0.01054 -0.00490 -0.00938 -0.03374 72 4ZZ -0.02833 0.00426 -0.00420 -0.00373 -0.01364 73 4XY -0.00097 -0.00850 0.00006 0.02492 -0.00730 74 4XZ -0.00062 -0.00509 -0.00019 0.07194 -0.01974 75 4YZ 0.04424 -0.00665 -0.05821 -0.00542 -0.01890 76 10 H 1S -0.15889 0.04656 -0.09292 0.21045 0.25534 77 2S -0.26280 0.12068 -0.44388 0.43246 0.11452 78 3PX 0.00415 -0.00095 0.00256 0.02363 -0.02174 79 3PY 0.00059 0.01519 0.00755 -0.02014 -0.02071 80 3PZ 0.00968 0.00782 -0.01892 -0.01006 0.01582 81 11 H 1S -0.29371 0.04420 0.04250 -0.00827 -0.03029 82 2S -0.34065 0.05126 0.15089 -0.08781 -0.32134 83 3PX -0.00028 -0.00218 -0.00011 0.03404 -0.00934 84 3PY 0.01511 -0.00227 -0.03213 -0.00242 -0.00840 85 3PZ 0.01381 -0.00208 -0.03644 0.01245 0.04557 86 12 H 1S -0.16556 0.00227 -0.09292 -0.05129 0.32689 87 2S -0.28670 -0.03805 -0.44387 -0.31405 0.31860 88 3PX -0.00427 0.00022 -0.00251 0.03144 0.00651 89 3PY -0.00388 -0.01469 0.00757 0.00660 -0.02812 90 3PZ 0.00695 -0.01033 -0.01892 0.01670 0.00851 91 13 S 1S 0.00000 0.00000 -0.04985 0.00000 0.00000 92 2S 0.00001 -0.00001 -0.12881 0.00000 -0.00001 93 2PX 0.01685 0.10949 0.00000 0.03042 -0.00843 94 2PY 0.10948 -0.01684 0.00001 -0.00843 -0.03042 95 2PZ -0.00001 0.00000 0.04991 0.00000 0.00000 96 3S 0.00014 -0.00017 -1.72088 0.00004 -0.00003 97 3PX -0.05667 -0.36820 0.00000 -0.10577 0.02930 98 3PY -0.36819 0.05664 -0.00005 0.02930 0.10575 99 3PZ 0.00004 -0.00002 -0.32369 0.00001 0.00001 100 4S -0.00055 0.00055 5.15641 -0.00007 0.00013 101 4PX 0.24973 1.62276 -0.00011 -0.61645 0.17066 102 4PY 1.62265 -0.24964 0.00018 0.17065 0.61659 103 4PZ -0.00027 0.00025 2.67257 -0.00004 0.00008 104 5XX -0.10899 0.01566 -0.13633 0.06794 0.25510 105 5YY 0.10902 -0.01569 -0.13627 -0.06794 -0.25516 106 5ZZ -0.00001 0.00000 -0.03173 0.00001 0.00005 107 5XY -0.01808 -0.12584 0.00000 -0.29462 0.07844 108 5XZ 0.03796 0.24662 -0.00002 -0.05245 0.01452 109 5YZ 0.24662 -0.03795 0.00001 0.01453 0.05245 46 47 48 49 50 V V V V V Eigenvalues -- 0.56395 0.58599 0.59307 0.59309 0.65038 1 1 C 1S 0.01812 0.00001 -0.00097 0.00184 0.00342 2 2S 0.12008 0.00001 0.01199 -0.02263 0.13525 3 2PX -0.23305 0.19173 -0.10926 0.09893 0.08741 4 2PY 0.13539 0.32971 -0.03845 -0.11168 -0.38897 5 2PZ 0.16274 0.00008 0.08890 -0.16777 -0.17519 6 3S -0.24184 -0.00009 0.03285 -0.06187 -0.42733 7 3PX 0.12687 -0.58456 0.29947 -0.22567 -0.17153 8 3PY -0.07326 -1.00507 0.14868 0.30262 0.65275 9 3PZ -0.53421 -0.00018 -0.38951 0.73477 0.41134 10 4XX 0.03573 0.03447 0.07298 0.00576 0.03311 11 4YY 0.03242 -0.03445 -0.07714 0.00208 -0.11303 12 4ZZ -0.00877 -0.00001 0.00641 -0.01208 0.08863 13 4XY -0.00337 0.02262 0.00706 0.08086 -0.00774 14 4XZ -0.07268 -0.04525 -0.00155 0.08058 0.00592 15 4YZ 0.04232 -0.07770 0.07484 -0.00769 -0.08259 16 2 H 1S 0.24674 0.30549 -0.00987 0.10158 0.07979 17 2S -0.19886 0.23145 -0.34586 0.04091 0.00613 18 3PX 0.02237 -0.01674 0.01236 -0.00595 0.01109 19 3PY 0.00774 -0.02457 -0.00768 0.03270 -0.01919 20 3PZ -0.02333 -0.01660 -0.01083 0.04454 -0.01860 21 3 H 1S 0.11302 -0.00003 0.11268 -0.21242 0.22784 22 2S 0.44464 0.00024 0.16723 -0.31564 -0.47936 23 3PX -0.01028 -0.02946 0.01306 0.01194 0.00228 24 3PY 0.00600 -0.05063 0.02722 0.01151 -0.02594 25 3PZ -0.00904 -0.00001 -0.00557 0.01050 0.02733 26 4 H 1S 0.24692 -0.30534 -0.07855 0.06514 -0.43833 27 2S -0.19853 -0.23173 0.16023 0.30934 1.08078 28 3PX 0.00433 -0.01309 0.01879 -0.02818 -0.00009 29 3PY -0.02325 -0.02671 0.01299 -0.00040 0.05553 30 3PZ -0.02334 0.01659 -0.03079 0.03396 0.02066 31 5 C 1S 0.01812 0.00001 -0.00110 -0.00176 0.00077 32 2S 0.12008 0.00002 0.01358 0.02172 0.03041 33 2PX 0.23379 0.18957 0.11612 0.09154 0.16996 34 2PY 0.13412 -0.33085 -0.03139 0.11357 -0.41937 35 2PZ 0.16276 -0.00005 0.10077 0.16092 -0.03945 36 3S -0.24187 -0.00013 0.03723 0.05934 -0.09618 37 3PX -0.12699 -0.57780 -0.31472 -0.20555 -0.27155 38 3PY -0.07319 1.00865 0.12951 -0.31127 0.68944 39 3PZ -0.53428 0.00014 -0.44143 -0.70480 0.09258 40 4XX 0.03579 -0.03426 0.07235 -0.01007 0.07544 41 4YY 0.03238 0.03429 -0.07704 0.00256 -0.09348 42 4ZZ -0.00879 -0.00001 0.00724 0.01158 0.01999 43 4XY 0.00336 0.02314 -0.00235 0.08127 -0.04450 44 4XZ 0.07299 -0.04469 0.00781 0.08026 0.04311 45 4YZ 0.04180 0.07795 0.07523 0.00175 -0.09629 46 6 H 1S 0.24688 -0.30534 -0.01736 -0.10059 0.35707 47 2S -0.19867 -0.23129 -0.34828 -0.01591 -0.70202 48 3PX -0.02230 -0.01657 -0.01285 -0.00526 -0.04137 49 3PY 0.00787 0.02470 -0.00990 -0.03203 0.00130 50 3PZ -0.02334 0.01659 -0.01399 -0.04364 -0.02990 51 7 H 1S 0.24677 0.30554 -0.08277 -0.05933 -0.43780 52 2S -0.19881 0.23141 0.13780 -0.32008 0.94663 53 3PX -0.00448 -0.01289 -0.02069 -0.02676 0.01491 54 3PY -0.02324 0.02677 0.01315 -0.00036 0.04885 55 3PZ -0.02333 -0.01658 -0.03317 -0.03165 0.03035 56 8 H 1S 0.11301 -0.00001 0.12764 0.20372 0.05137 57 2S 0.44472 -0.00013 0.18957 0.30282 -0.10805 58 3PX 0.01033 -0.02911 -0.01201 0.01276 0.01330 59 3PY 0.00591 0.05080 0.02645 -0.01353 -0.03000 60 3PZ -0.00904 0.00001 -0.00631 -0.01008 0.00617 61 9 C 1S 0.01811 0.00001 0.00207 -0.00008 -0.00418 62 2S 0.12008 0.00004 -0.02562 0.00093 -0.16584 63 2PX -0.00076 -0.38137 -0.00325 -0.10002 0.15511 64 2PY -0.26952 0.00110 0.16027 -0.00544 -0.33260 65 2PZ 0.16284 0.00013 -0.18981 0.00684 0.21436 66 3S -0.24180 -0.00007 -0.06994 0.00252 0.52359 67 3PX 0.00012 1.16250 0.01068 0.31659 -0.25354 68 3PY 0.14660 -0.00356 -0.39283 0.01312 0.58468 69 3PZ -0.53439 -0.00055 0.83118 -0.02993 -0.50357 70 4XX 0.03071 -0.00028 0.07227 -0.00209 0.10004 71 4YY 0.03745 0.00030 -0.06342 0.00177 -0.00224 72 4ZZ -0.00879 0.00000 -0.01365 0.00049 -0.10845 73 4XY 0.00004 -0.04583 0.00268 0.08916 -0.03756 74 4XZ -0.00030 0.08985 0.00293 0.07235 0.03638 75 4YZ -0.08410 -0.00036 0.08315 -0.00323 -0.05730 76 10 H 1S 0.24671 0.30542 0.09302 -0.04202 0.35800 77 2S -0.19883 0.23128 0.20854 0.27923 -0.95287 78 3PX -0.01788 0.02965 -0.02216 0.01229 -0.04591 79 3PY 0.01551 -0.00220 -0.02590 -0.00185 0.01815 80 3PZ -0.02333 -0.01661 0.04398 -0.01290 -0.01178 81 11 H 1S 0.11295 0.00015 -0.24025 0.00863 -0.27866 82 2S 0.44477 0.00028 -0.35709 0.01285 0.58650 83 3PX -0.00005 0.05854 0.00128 0.03409 0.01131 84 3PY -0.01190 -0.00020 0.00512 -0.00030 -0.01844 85 3PZ -0.00906 -0.00001 0.01189 -0.00043 -0.03343 86 12 H 1S 0.24687 -0.30534 0.09550 0.03519 0.08103 87 2S -0.19865 -0.23165 0.18768 -0.29350 -0.37839 88 3PX 0.01797 0.02966 0.02285 0.01068 0.02620 89 3PY 0.01538 0.00204 -0.02585 0.00363 -0.00734 90 3PZ -0.02333 0.01655 0.04481 0.00971 0.00921 91 13 S 1S 0.01772 0.00000 0.00000 0.00000 0.00000 92 2S -0.00528 -0.00001 0.00000 0.00000 -0.00001 93 2PX 0.00000 0.00000 -0.00018 -0.00446 -0.00583 94 2PY 0.00000 0.00000 -0.00446 0.00018 0.01613 95 2PZ -0.02025 -0.00001 0.00000 0.00000 0.00001 96 3S 0.47352 0.00007 -0.00001 -0.00002 -0.00012 97 3PX 0.00002 -0.00002 -0.00043 -0.01115 0.03115 98 3PY -0.00001 0.00001 -0.01118 0.00043 -0.08615 99 3PZ 0.13233 0.00003 -0.00001 0.00001 -0.00005 100 4S -0.67842 0.00003 0.00005 0.00003 0.00043 101 4PX -0.00004 0.00002 0.00798 0.20360 -0.03852 102 4PY -0.00004 -0.00007 0.20361 -0.00796 0.10648 103 4PZ -0.09307 0.00010 -0.00001 -0.00001 0.00021 104 5XX -0.32365 0.00013 -0.52598 0.01550 0.21369 105 5YY -0.32356 -0.00035 0.52598 -0.01545 -0.21381 106 5ZZ 0.68828 0.00022 0.00000 -0.00004 0.00009 107 5XY -0.00003 0.00016 -0.01790 -0.60738 -0.09200 108 5XZ -0.00003 0.00016 -0.02371 -0.60242 0.03924 109 5YZ 0.00000 0.00027 -0.60245 0.02374 -0.10848 51 52 53 54 55 V V V V V Eigenvalues -- 0.65038 0.65522 0.66936 0.71071 0.71072 1 1 C 1S 0.00287 0.01661 0.00000 0.01335 -0.00298 2 2S 0.11320 -0.22917 0.00007 0.27142 -0.06046 3 2PX 0.37166 0.06504 0.25680 0.32429 0.01295 4 2PY 0.18753 -0.03788 0.44129 -0.14688 0.17943 5 2PZ -0.14675 -0.34533 -0.00005 0.45655 -0.10169 6 3S -0.35763 0.21165 -0.00020 -1.22269 0.27258 7 3PX -0.63175 0.10748 -0.59204 -0.37916 -0.15659 8 3PY -0.29268 -0.06246 -1.01744 0.10271 -0.43761 9 3PZ 0.34445 0.46197 0.00013 -0.69015 0.15366 10 4XX -0.07859 -0.05258 -0.10358 0.09969 -0.03467 11 4YY 0.01169 -0.08092 0.10359 0.08257 -0.00592 12 4ZZ 0.07419 0.12731 0.00000 -0.15369 0.03423 13 4XY -0.07626 -0.02879 -0.06801 -0.02453 -0.00271 14 4XZ 0.07485 -0.04578 0.02852 0.04626 -0.00790 15 4YZ 0.05099 0.02665 0.04898 -0.02570 0.00989 16 2 H 1S -0.45940 -0.10784 -0.34105 0.05306 -0.02012 17 2S 1.09654 0.11579 1.06489 0.11048 0.21929 18 3PX -0.05105 -0.01136 -0.04837 -0.00340 -0.01363 19 3PY -0.02437 -0.01922 -0.01520 0.00742 -0.01002 20 3PZ 0.02431 -0.03241 0.01577 0.02981 -0.01098 21 3 H 1S 0.19080 0.54194 0.00001 -0.60423 0.13457 22 2S -0.40139 -0.91325 -0.00001 1.43408 -0.31940 23 3PX 0.02364 -0.00931 0.00846 0.02415 -0.00602 24 3PY 0.01564 0.00542 0.01454 -0.01434 0.00211 25 3PZ 0.02288 0.06207 0.00000 -0.05874 0.01308 26 4 H 1S 0.15926 -0.10782 0.34101 0.05690 -0.00430 27 2S -0.18666 0.11578 -1.06467 0.00650 -0.24565 28 3PX 0.02252 0.01109 0.01069 -0.00819 0.00166 29 3PY -0.01007 0.01937 -0.04956 -0.00779 -0.01492 30 3PZ -0.02259 -0.03241 -0.01576 0.03163 -0.00271 31 5 C 1S -0.00438 0.01661 0.00000 -0.00924 -0.01008 32 2S -0.17392 -0.22903 -0.00004 -0.18845 -0.20494 33 2PX 0.34113 -0.06558 0.25395 0.27363 0.17634 34 2PY 0.10509 -0.03746 -0.44297 0.01612 0.23000 35 2PZ 0.22484 -0.34547 0.00013 -0.31638 -0.34456 36 3S 0.54906 0.21123 0.00018 0.84786 0.92299 37 3PX -0.59491 -0.10742 -0.58538 -0.39970 -0.09112 38 3PY -0.19315 -0.06174 1.02128 0.16855 -0.41712 39 3PZ -0.52807 0.46228 -0.00032 0.47832 0.52089 40 4XX 0.03798 -0.05229 0.10280 -0.06222 -0.08559 41 4YY 0.06459 -0.08128 -0.10280 -0.06408 -0.05195 42 4ZZ -0.11375 0.12738 -0.00001 0.10649 0.11598 43 4XY -0.06307 0.02864 -0.06958 -0.02172 -0.01155 44 4XZ 0.06117 0.04590 0.02821 0.03354 0.03308 45 4YZ 0.01384 0.02638 -0.04917 0.01523 0.02261 46 6 H 1S 0.29973 -0.10813 0.34112 -0.03188 -0.04681 47 2S -0.84220 0.11653 -1.06501 -0.21637 0.11667 48 3PX -0.03167 0.01127 -0.04827 -0.01060 0.00915 49 3PY 0.03120 -0.01932 0.01552 -0.00027 -0.01252 50 3PZ -0.00662 -0.03240 -0.01577 -0.01818 -0.02606 51 7 H 1S 0.16070 -0.10787 -0.34101 -0.04402 -0.03604 52 2S -0.55387 0.11600 1.06463 0.13475 -0.20528 53 3PX 0.01697 -0.01098 0.01102 -0.00566 -0.00610 54 3PY -0.02820 0.01945 0.04948 0.01493 -0.00775 55 3PZ 0.00393 -0.03243 0.01576 -0.02441 -0.02031 56 8 H 1S -0.29232 0.54213 -0.00006 0.41878 0.45599 57 2S 0.61513 -0.91362 0.00017 -0.99398 -1.08233 58 3PX 0.01958 0.00933 0.00836 0.01644 0.01882 59 3PY 0.00464 0.00536 -0.01460 0.01046 0.00982 60 3PZ -0.03506 0.06209 -0.00001 0.04072 0.04433 61 9 C 1S 0.00153 0.01661 0.00000 -0.00409 0.01305 62 2S 0.06048 -0.22907 0.00003 -0.08360 0.26559 63 2PX 0.42802 0.00003 -0.51045 0.15784 0.05090 64 2PY 0.11990 0.07548 0.00169 -0.10940 0.34628 65 2PZ -0.07845 -0.34553 0.00005 -0.14016 0.44611 66 3S -0.19113 0.21135 -0.00008 0.37600 -1.19593 67 3PX -0.69997 0.00079 1.17694 -0.44672 -0.14176 68 3PY -0.21085 0.12395 -0.00389 0.11820 -0.37077 69 3PZ 0.18411 0.46234 -0.00010 0.21187 -0.67428 70 4XX -0.03724 -0.09552 0.00079 -0.02106 0.06679 71 4YY 0.00147 -0.03807 -0.00078 -0.03489 0.11132 72 4ZZ 0.03967 0.12740 -0.00001 0.04717 -0.15016 73 4XY -0.10159 0.00028 0.13756 -0.01551 -0.00469 74 4XZ 0.10020 -0.00022 -0.05665 0.00447 0.00160 75 4YZ 0.02053 -0.05295 0.00018 -0.01627 0.05174 76 10 H 1S 0.29889 -0.10821 -0.34091 -0.00878 0.05604 77 2S -0.54314 0.11668 1.06452 -0.24602 -0.01387 78 3PX -0.01372 0.02237 0.03734 -0.01110 -0.01182 79 3PY 0.03265 -0.00025 -0.03428 0.00923 -0.00236 80 3PZ -0.02828 -0.03241 0.01576 -0.00541 0.03129 81 11 H 1S 0.10203 0.54222 -0.00003 0.18553 -0.59048 82 2S -0.21461 -0.91377 0.00011 -0.44038 1.40153 83 3PX 0.03116 -0.00005 -0.01681 -0.00118 -0.00027 84 3PY 0.00661 -0.01076 0.00006 -0.00863 0.02747 85 3PZ 0.01224 0.06210 0.00000 0.01804 -0.05740 86 12 H 1S -0.45937 -0.10782 0.34093 -0.02467 0.05096 87 2S 1.02947 0.11585 -1.06456 0.20942 0.12940 88 3PX -0.04034 -0.02234 0.03757 -0.01588 0.00330 89 3PY -0.03639 -0.00007 0.03403 -0.00611 -0.00724 90 3PZ 0.02919 -0.03243 -0.01576 -0.01346 0.02877 91 13 S 1S 0.00000 -0.00708 0.00000 0.00000 0.00000 92 2S -0.00001 -0.03430 0.00000 -0.00001 0.00000 93 2PX -0.01614 0.00001 -0.00001 0.01106 0.00351 94 2PY -0.00583 0.00000 0.00000 -0.00352 0.01108 95 2PZ 0.00001 0.02263 0.00000 -0.00001 0.00001 96 3S -0.00009 -0.28698 0.00001 -0.00011 0.00000 97 3PX 0.08618 -0.00004 0.00003 -0.11219 -0.03563 98 3PY 0.03116 0.00002 -0.00001 0.03569 -0.11229 99 3PZ -0.00005 -0.15629 0.00002 0.00002 -0.00002 100 4S 0.00031 1.03367 -0.00001 0.00026 0.00003 101 4PX -0.10659 0.00005 -0.00001 0.28926 0.09186 102 4PY -0.03852 -0.00003 0.00003 -0.09203 0.28951 103 4PZ 0.00016 0.55642 0.00001 0.00004 0.00002 104 5XX -0.07969 -0.15482 -0.00001 0.06432 -0.20949 105 5YY 0.07960 -0.15481 -0.00002 -0.06426 0.20948 106 5ZZ 0.00006 0.22973 0.00003 -0.00009 0.00002 107 5XY -0.24675 0.00009 -0.00008 -0.24180 -0.07417 108 5XZ 0.10849 -0.00007 0.00002 0.41680 0.13243 109 5YZ 0.03924 0.00005 0.00004 -0.13252 0.41699 56 57 58 59 60 V V V V V Eigenvalues -- 0.71731 0.71732 0.71840 0.80389 0.80389 1 1 C 1S 0.00798 0.00736 0.02621 0.05028 -0.01274 2 2S 0.11776 0.10630 -0.75863 -1.01960 0.25837 3 2PX 0.40117 0.15162 -0.11756 0.00178 0.01715 4 2PY 0.01336 -0.35781 0.06895 0.00864 0.02811 5 2PZ -0.16644 -0.15208 -0.00154 0.01661 -0.00423 6 3S -0.61274 -0.55817 1.42302 1.83881 -0.46591 7 3PX -0.51851 -0.23152 0.36323 0.38307 -0.08914 8 3PY 0.02393 0.43807 -0.21195 -0.21856 0.06898 9 3PZ 0.47992 0.43907 0.15267 0.22058 -0.05585 10 4XX -0.04451 0.04668 -0.03829 0.00668 0.00865 11 4YY -0.00520 -0.09213 0.03404 0.00112 -0.01063 12 4ZZ 0.06582 0.06012 -0.03247 0.00669 -0.00169 13 4XY -0.07713 -0.01303 0.07318 0.00098 0.00655 14 4XZ 0.06233 -0.01865 -0.00953 -0.00282 -0.00815 15 4YZ 0.05047 -0.08389 0.00572 -0.00321 -0.01442 16 2 H 1S -0.49828 0.12541 0.31349 0.35691 -0.08810 17 2S 1.06792 -0.04483 -0.69598 -0.84932 0.23735 18 3PX -0.03584 -0.00320 0.03205 0.04605 -0.00463 19 3PY -0.03040 -0.01351 0.04052 0.02830 -0.01574 20 3PZ 0.02423 -0.02663 -0.00421 -0.01702 0.01135 21 3 H 1S 0.16734 0.15307 0.09885 0.34356 -0.08704 22 2S -0.47148 -0.43165 -0.42683 -0.85320 0.21612 23 3PX 0.02098 -0.01463 -0.00830 -0.00017 0.00157 24 3PY 0.02655 -0.03384 0.00491 0.00095 0.00240 25 3PZ 0.02262 0.02074 0.02966 0.05598 -0.01418 26 4 H 1S 0.08013 -0.50670 0.31476 0.35580 -0.09251 27 2S 0.05126 1.06606 -0.69825 -0.85991 0.19578 28 3PX 0.01094 0.00774 -0.01938 -0.00705 -0.00914 29 3PY 0.01360 0.04505 -0.04796 -0.05312 0.01534 30 3PZ -0.02439 0.02649 -0.00430 -0.02036 -0.00188 31 5 C 1S 0.00231 -0.01057 0.02623 -0.01411 0.04992 32 2S 0.03499 -0.15577 -0.75829 0.28602 -1.01221 33 2PX -0.23964 0.35669 0.11747 -0.01692 -0.00224 34 2PY 0.21818 0.28295 0.06765 0.02796 0.00938 35 2PZ -0.04881 0.22007 -0.00162 -0.00469 0.01649 36 3S -0.18004 0.81108 1.42143 -0.51579 1.82540 37 3PX 0.28955 -0.49039 -0.36386 0.10003 -0.38187 38 3PY -0.23415 -0.36946 -0.20895 0.07425 -0.21404 39 3PZ 0.14041 -0.63485 0.15317 -0.06181 0.21904 40 4XX -0.06263 -0.01331 -0.03904 0.00839 0.00690 41 4YY 0.04807 0.07906 0.03478 -0.01058 0.00084 42 4ZZ 0.01929 -0.08707 -0.03243 -0.00187 0.00664 43 4XY 0.05643 -0.05440 -0.07256 -0.00666 -0.00119 44 4XZ -0.06114 0.02084 0.00955 0.00798 0.00302 45 4YZ 0.08992 0.03950 0.00555 -0.01439 -0.00363 46 6 H 1S -0.47970 0.18420 0.31344 -0.09776 0.35437 47 2S 0.89936 -0.57804 -0.69546 0.26037 -0.84251 48 3PX 0.02736 -0.02307 -0.03175 0.00577 -0.04572 49 3PY -0.01727 0.02874 0.04070 -0.01654 0.02816 50 3PZ 0.03514 0.00786 -0.00422 0.01181 -0.01670 51 7 H 1S 0.35690 0.36905 0.31410 -0.10217 0.35313 52 2S -0.57101 -0.90291 -0.69678 0.21915 -0.85421 53 3PX -0.00459 0.01235 0.01905 0.00906 0.00694 54 3PY -0.01475 -0.04484 -0.04802 0.01672 -0.05273 55 3PZ -0.03518 -0.00767 -0.00426 -0.00132 -0.02040 56 8 H 1S 0.04900 -0.22126 0.09885 -0.09634 0.34108 57 2S -0.13786 0.62351 -0.42698 0.23923 -0.84706 58 3PX -0.02531 0.00018 0.00833 -0.00156 0.00013 59 3PY 0.04134 0.01243 0.00482 0.00238 0.00101 60 3PZ 0.00660 -0.02993 0.02967 -0.01570 0.05558 61 9 C 1S -0.01037 0.00330 0.02620 -0.03618 -0.03718 62 2S -0.15036 0.04703 -0.75875 0.73359 0.75374 63 2PX -0.09666 -0.30068 -0.00027 -0.02433 0.02369 64 2PY -0.43874 0.13972 -0.13676 0.00210 0.00196 65 2PZ 0.21517 -0.06798 -0.00100 -0.01193 -0.01226 66 3S 0.78828 -0.24829 1.42364 -1.32302 -1.35931 67 3PX 0.10907 0.33816 0.00126 -0.01199 0.00957 68 3PY 0.59339 -0.18855 0.42124 -0.31725 -0.32599 69 3PZ -0.62067 0.19625 0.15140 -0.15875 -0.16314 70 4XX 0.09462 -0.02934 0.07101 -0.00240 -0.00235 71 4YY -0.03031 0.00902 -0.07509 -0.00321 -0.00342 72 4ZZ -0.08503 0.02685 -0.03268 -0.00482 -0.00495 73 4XY 0.02536 0.08185 -0.00062 -0.00956 0.00929 74 4XZ -0.03359 -0.10582 0.00004 0.01224 -0.01191 75 4YZ -0.03668 0.01197 -0.01115 0.00056 0.00065 76 10 H 1S 0.14033 -0.49343 0.31484 -0.25474 -0.26502 77 2S -0.49459 0.94542 -0.69865 0.63021 0.61677 78 3PX -0.03361 0.03153 -0.05122 0.03758 0.03318 79 3PY 0.00446 -0.01568 0.00753 -0.00952 -0.02422 80 3PZ 0.01097 0.03430 -0.00427 0.01834 0.00906 81 11 H 1S -0.21661 0.06848 0.09824 -0.24722 -0.25402 82 2S 0.61057 -0.19319 -0.42522 0.61395 0.63084 83 3PX -0.01498 -0.04731 0.00000 -0.00212 0.00207 84 3PY -0.00610 0.00210 -0.00964 0.00046 0.00046 85 3PZ -0.02932 0.00928 0.02959 -0.04028 -0.04139 86 12 H 1S 0.39862 0.32351 0.31425 -0.25803 -0.26183 87 2S -0.94851 -0.49020 -0.69771 0.59952 0.64667 88 3PX 0.04573 0.00662 0.05125 -0.03231 -0.03853 89 3PY 0.01237 0.01023 0.00718 -0.02373 -0.00992 90 3PZ -0.01074 -0.03437 -0.00422 0.00856 0.01858 91 13 S 1S 0.00001 -0.00001 -0.01216 0.00000 0.00000 92 2S 0.00004 -0.00003 -0.03571 0.00000 0.00000 93 2PX 0.00685 0.02193 -0.00002 0.01791 -0.01754 94 2PY -0.02192 0.00685 -0.00003 -0.01754 -0.01790 95 2PZ 0.00002 -0.00002 -0.01550 0.00000 0.00000 96 3S 0.00042 -0.00044 -0.42290 0.00000 -0.00003 97 3PX -0.04637 -0.14836 0.00013 -0.14862 0.14559 98 3PY 0.14828 -0.04633 0.00017 0.14558 0.14860 99 3PZ -0.00005 0.00003 0.02500 -0.00001 0.00000 100 4S -0.00095 0.00099 0.98093 -0.00001 0.00007 101 4PX 0.13776 0.44073 -0.00037 0.46335 -0.45395 102 4PY -0.44058 0.13768 -0.00053 -0.45390 -0.46335 103 4PZ -0.00009 0.00011 0.14513 0.00000 0.00003 104 5XX 0.12727 -0.04106 0.13340 0.24853 0.25880 105 5YY -0.12755 0.04136 0.13311 -0.24852 -0.25880 106 5ZZ 0.00043 -0.00045 -0.40587 0.00000 -0.00001 107 5XY -0.04765 -0.14730 0.00017 -0.29880 0.28698 108 5XZ 0.08697 0.27834 -0.00031 0.29465 -0.28869 109 5YZ -0.27808 0.08691 -0.00030 -0.28862 -0.29465 61 62 63 64 65 V V V V V Eigenvalues -- 1.09279 1.10799 1.10802 1.21620 1.24092 1 1 C 1S 0.09838 0.09411 0.06171 0.00000 -0.00090 2 2S 1.02987 1.28662 0.84358 0.00007 0.05406 3 2PX -0.00162 -0.22785 -0.03441 0.05389 -0.06232 4 2PY 0.00089 0.01130 0.20499 0.09265 0.01323 5 2PZ -0.09833 -0.01467 -0.00965 -0.00002 0.05628 6 3S -3.72102 -3.27932 -2.15021 -0.00020 -0.00476 7 3PX 0.85539 0.55932 0.05844 -0.18201 0.14365 8 3PY -0.49744 -0.00020 -0.53014 -0.31293 -0.02419 9 3PZ 0.52003 0.06308 0.04146 0.00006 -0.31425 10 4XX 0.09787 0.11430 0.05900 0.19539 -0.19009 11 4YY 0.02906 0.04367 0.04458 -0.19533 0.08089 12 4ZZ 0.04493 0.05479 0.03592 -0.00005 0.10129 13 4XY -0.06987 -0.05206 -0.04465 0.12826 0.28814 14 4XZ -0.06097 0.02630 0.01129 0.16480 0.35538 15 4YZ 0.03548 -0.00907 -0.01610 0.28338 -0.18280 16 2 H 1S 0.27509 0.35237 0.22347 0.02156 -0.01800 17 2S 0.25096 0.08760 0.53782 0.16871 -0.07217 18 3PX 0.02384 0.01666 0.03386 0.08531 -0.06287 19 3PY -0.03199 0.00435 -0.05460 -0.08035 0.15024 20 3PZ 0.00750 -0.00792 0.00509 0.12774 0.03814 21 3 H 1S 0.30122 0.33015 0.21646 0.00001 0.08296 22 2S -0.06854 0.49787 0.32639 0.00001 0.12439 23 3PX -0.09142 0.03983 -0.00028 0.05056 0.22470 24 3PY 0.05319 0.00462 -0.04226 0.08694 -0.11782 25 3PZ -0.00298 0.00505 0.00331 -0.00001 0.01426 26 4 H 1S 0.27510 0.34541 0.23403 -0.02153 -0.03434 27 2S 0.25111 0.52809 -0.13412 -0.16868 -0.02012 28 3PX 0.03960 0.06062 -0.02149 -0.11200 -0.17741 29 3PY -0.00490 -0.00888 -0.01428 0.03443 -0.00593 30 3PZ 0.00749 0.00152 -0.00929 -0.12774 0.01464 31 5 C 1S 0.09838 -0.10049 0.05067 0.00000 0.00077 32 2S 1.02978 -1.37379 0.69271 -0.00006 -0.04629 33 2PX 0.00162 -0.23049 0.00975 0.05328 -0.06086 34 2PY 0.00087 -0.03288 0.20233 -0.09300 0.00209 35 2PZ -0.09833 0.01567 -0.00796 0.00002 -0.04813 36 3S -3.72086 3.50162 -1.76572 0.00013 0.00418 37 3PX -0.85869 0.56282 0.00171 -0.17998 0.14231 38 3PY -0.49174 0.05648 -0.52671 0.31411 -0.01381 39 3PZ 0.52006 -0.06740 0.03421 -0.00006 0.26877 40 4XX 0.09867 -0.12089 0.04615 -0.19388 0.16178 41 4YY 0.02826 -0.04779 0.03890 0.19381 -0.06838 42 4ZZ 0.04492 -0.05850 0.02949 0.00007 -0.08664 43 4XY 0.06934 -0.05623 0.03845 0.13125 0.24708 44 4XZ 0.06120 0.02748 -0.00831 0.16295 0.31270 45 4YZ 0.03509 0.01063 -0.01490 -0.28443 0.14078 46 6 H 1S 0.27507 -0.37540 0.18220 -0.02155 0.00920 47 2S 0.25089 -0.14784 0.52449 -0.16873 0.08140 48 3PX -0.02405 0.02040 -0.03213 0.08583 -0.04717 49 3PY -0.03183 0.00172 -0.05455 0.07976 -0.12557 50 3PZ 0.00751 0.00729 0.00596 -0.12774 -0.04147 51 7 H 1S 0.27508 -0.36969 0.19349 0.02153 0.03553 52 2S 0.25110 -0.50951 -0.19293 0.16868 -0.00250 53 3PX -0.03964 0.05787 0.02811 -0.11224 -0.15766 54 3PY -0.00464 0.01006 -0.01337 -0.03368 0.00095 55 3PZ 0.00748 -0.00046 -0.00940 0.12773 -0.00365 56 8 H 1S 0.30119 -0.35252 0.17774 -0.00001 -0.07096 57 2S -0.06858 -0.53159 0.26793 -0.00002 -0.10641 58 3PX 0.09178 0.03955 0.00452 0.05000 0.19702 59 3PY 0.05259 -0.00009 -0.04252 -0.08724 0.09220 60 3PZ -0.00298 -0.00539 0.00272 0.00001 -0.01221 61 9 C 1S 0.09840 0.00637 -0.11234 0.00000 0.00013 62 2S 1.03018 0.08708 -1.53587 0.00002 -0.00780 63 2PX -0.00002 -0.19092 -0.01003 -0.10718 -0.05200 64 2PY -0.00191 -0.01309 0.24192 0.00036 0.00892 65 2PZ -0.09835 -0.00098 0.01752 0.00000 -0.00814 66 3S -3.72182 -0.22191 3.91453 -0.00010 0.00062 67 3PX 0.00334 0.51207 0.02715 0.36201 0.13421 68 3PY 0.98965 0.03102 -0.57738 -0.00117 -0.02016 69 3PZ 0.52011 0.00423 -0.07529 0.00000 0.04546 70 4XX -0.00615 0.00162 -0.02662 -0.00149 -0.03307 71 4YY 0.13313 0.00907 -0.16196 0.00148 0.04888 72 4ZZ 0.04494 0.00370 -0.06539 0.00002 -0.01466 73 4XY 0.00054 0.01774 0.00048 -0.25948 0.01692 74 4XZ -0.00022 0.00987 0.00044 -0.32780 0.05383 75 4YZ -0.07055 0.00182 -0.03254 0.00111 -0.05792 76 10 H 1S 0.27517 0.01731 -0.41684 0.02156 -0.01755 77 2S 0.25115 0.42190 -0.34468 0.16870 0.07474 78 3PX 0.01580 0.03233 -0.00470 0.02693 0.01902 79 3PY 0.03666 0.04288 -0.03893 0.11404 -0.00649 80 3PZ 0.00749 0.00836 0.00431 0.12774 -0.03448 81 11 H 1S 0.30130 0.02233 -0.39409 0.00002 -0.01200 82 2S -0.06849 0.03374 -0.59439 0.00000 -0.01797 83 3PX -0.00034 0.04378 0.00235 -0.10055 0.02898 84 3PY -0.10578 0.00204 -0.03832 0.00034 -0.03677 85 3PZ -0.00298 0.00034 -0.00603 0.00000 -0.00206 86 12 H 1S 0.27518 0.02992 -0.41612 -0.02154 0.02513 87 2S 0.25109 -0.38025 -0.39020 -0.16870 -0.06139 88 3PX -0.01555 0.03134 0.00804 0.02618 -0.00867 89 3PY 0.03677 -0.03842 -0.04359 -0.11423 0.04701 90 3PZ 0.00750 -0.00879 0.00333 -0.12773 0.02685 91 13 S 1S -0.02806 0.00000 0.00000 0.00000 0.00000 92 2S -0.17243 0.00000 -0.00002 0.00000 0.00000 93 2PX 0.00000 -0.05108 -0.00273 0.00000 0.00375 94 2PY -0.00001 -0.00273 0.05108 0.00000 -0.00052 95 2PZ -0.02099 0.00000 0.00000 0.00000 0.00000 96 3S -1.36969 0.00003 -0.00013 -0.00003 -0.00001 97 3PX -0.00001 0.33281 0.01776 0.00002 0.01054 98 3PY 0.00005 0.01778 -0.33281 0.00000 -0.00145 99 3PZ 0.09980 -0.00002 0.00001 0.00000 -0.00001 100 4S 6.29516 -0.00025 0.00066 0.00013 0.00001 101 4PX 0.00006 0.88240 0.04705 0.00007 -0.21512 102 4PY 0.00020 0.04711 -0.88237 0.00002 0.02981 103 4PZ 2.17897 -0.00009 0.00021 0.00005 0.00002 104 5XX 0.23634 -0.01596 0.25198 -0.00001 -0.01804 105 5YY 0.23641 0.01595 -0.25190 0.00001 0.01804 106 5ZZ -0.47127 0.00001 -0.00008 0.00000 0.00000 107 5XY 0.00001 -0.29087 -0.01843 -0.00001 0.16229 108 5XZ 0.00001 0.19433 0.01038 -0.00001 0.16156 109 5YZ 0.00002 0.01038 -0.19427 0.00001 -0.02237 66 67 68 69 70 V V V V V Eigenvalues -- 1.24093 1.31732 1.31732 1.39898 1.74937 1 1 C 1S 0.00036 0.00342 -0.01218 0.05654 0.01112 2 2S -0.02232 0.01273 -0.04526 0.53348 0.28687 3 2PX -0.00293 0.02193 -0.03306 -0.00255 -0.04309 4 2PY -0.05450 0.01424 0.02681 0.00148 0.02506 5 2PZ -0.02308 -0.02061 0.07350 0.00459 -0.02378 6 3S 0.00226 -0.10790 0.38413 -2.29720 -0.96165 7 3PX 0.01465 -0.15466 -0.10042 0.84669 0.70749 8 3PY 0.13654 -0.30009 -0.05101 -0.49249 -0.41154 9 3PZ 0.12891 0.09121 -0.32521 -0.05317 0.20821 10 4XX 0.09163 0.26741 0.00168 -0.09092 -0.26112 11 4YY -0.04682 -0.24459 -0.08284 0.10045 0.08985 12 4ZZ -0.04157 -0.01428 0.05071 0.05570 0.03976 13 4XY -0.10924 0.14749 0.10135 0.19429 0.35637 14 4XZ -0.11617 0.20660 0.12289 0.27676 -0.24865 15 4YZ 0.12593 0.39396 0.07270 -0.16108 0.14463 16 2 H 1S 0.03061 0.09854 0.00818 0.08926 -0.10744 17 2S -0.04465 0.01614 -0.02505 -0.02115 -0.02516 18 3PX 0.05376 0.12401 0.03224 -0.06237 -0.13072 19 3PY -0.07146 -0.10085 -0.01436 0.13021 0.05456 20 3PZ 0.01781 0.17772 0.04453 0.04226 0.00492 21 3 H 1S -0.03407 0.01427 -0.05083 0.24560 -0.00883 22 2S -0.05107 -0.05246 0.18714 0.05719 -0.04004 23 3PX -0.07623 0.07021 0.05600 0.12945 -0.12860 24 3PY 0.07578 0.14236 0.01880 -0.07533 0.07479 25 3PZ -0.00585 0.00290 -0.01037 0.02898 -0.05828 26 4 H 1S -0.00922 -0.08840 -0.04425 0.08929 -0.10741 27 2S 0.08247 -0.00078 -0.02981 -0.02114 -0.02514 28 3PX 0.05040 -0.14205 -0.05320 -0.14398 -0.11204 29 3PY 0.02189 0.06037 0.01225 -0.01015 0.08667 30 3PZ -0.03945 -0.17495 -0.05437 0.04230 0.00488 31 5 C 1S 0.00059 -0.01226 0.00313 0.05654 0.01112 32 2S -0.03582 -0.04554 0.01164 0.53352 0.28686 33 2PX -0.01408 0.03373 -0.02106 0.00257 0.04325 34 2PY -0.05596 0.02626 0.01500 0.00147 0.02477 35 2PZ -0.03718 0.07396 -0.01889 0.00460 -0.02377 36 3S 0.00332 0.38652 -0.09883 -2.29736 -0.96166 37 3PX 0.02491 0.09652 0.15497 -0.85000 -0.71015 38 3PY 0.13788 -0.04471 -0.30223 -0.48692 -0.40681 39 3PZ 0.20766 -0.32727 0.08362 -0.05316 0.20815 40 4XX 0.14087 -0.00566 0.26566 -0.09313 -0.26511 41 4YY -0.06867 -0.07601 -0.24468 0.10264 0.09390 42 4ZZ -0.06698 0.05102 -0.01314 0.05573 0.03971 43 4XY 0.18019 -0.09846 -0.15373 -0.19286 -0.35362 44 4XZ 0.20738 -0.11766 -0.20679 -0.27782 0.24958 45 4YZ 0.16860 0.06430 0.39693 -0.15928 0.14294 46 6 H 1S 0.03430 0.00588 0.09870 0.08925 -0.10744 47 2S -0.02387 -0.02540 0.01553 -0.02117 -0.02515 48 3PX -0.06925 -0.02943 -0.12539 0.06323 0.13107 49 3PY -0.10831 -0.01181 -0.10032 0.12982 0.05371 50 3PZ 0.00708 0.04040 0.17872 0.04225 0.00496 51 7 H 1S 0.00023 -0.04218 -0.08942 0.08931 -0.10739 52 2S 0.08485 -0.02981 -0.00148 -0.02115 -0.02514 53 3PX -0.09550 0.04997 0.14366 0.14392 0.11258 54 3PY 0.02331 0.01051 0.05969 -0.01109 0.08592 55 3PZ -0.04194 -0.05029 -0.17617 0.04229 0.00487 56 8 H 1S -0.05486 -0.05114 0.01309 0.24562 -0.00879 57 2S -0.08221 0.18833 -0.04810 0.05721 -0.04002 58 3PX 0.13379 -0.05427 -0.07055 -0.12995 0.12910 59 3PY 0.10346 0.01583 0.14322 -0.07450 0.07389 60 3PZ -0.00943 -0.01043 0.00265 0.02899 -0.05827 61 9 C 1S -0.00094 0.00884 0.00905 0.05653 0.01112 62 2S 0.05823 0.03285 0.03367 0.53336 0.28685 63 2PX -0.00724 0.01744 -0.01685 0.00000 -0.00017 64 2PY -0.06488 0.03047 0.03130 -0.00292 -0.04984 65 2PZ 0.06027 -0.05334 -0.05460 0.00460 -0.02377 66 3S -0.00587 -0.27889 -0.28554 -2.29692 -0.96161 67 3PX 0.01860 -0.25034 0.24490 0.00326 0.00272 68 3PY 0.14615 0.04527 0.04468 0.97946 0.81842 69 3PZ -0.33657 0.23603 0.24158 -0.05318 0.20815 70 4XX 0.24557 -0.00931 -0.01237 0.19835 0.26938 71 4YY -0.36256 0.06824 0.07267 -0.18884 -0.44061 72 4ZZ 0.10855 -0.03682 -0.03767 0.05573 0.03972 73 4XY -0.00006 0.24537 -0.23911 -0.00148 -0.00273 74 4XZ 0.00873 0.32999 -0.32273 0.00104 -0.00095 75 4YZ 0.42746 -0.05162 -0.05065 0.32024 -0.28763 76 10 H 1S -0.03082 -0.05634 0.08125 0.08925 -0.10743 77 2S -0.04019 0.01360 0.02654 -0.02117 -0.02514 78 3PX -0.10295 -0.00950 0.02380 -0.08159 0.01811 79 3PY -0.15335 -0.10934 0.11913 -0.11912 -0.14048 80 3PZ 0.02410 -0.12742 0.13165 0.04229 0.00491 81 11 H 1S 0.08895 0.03690 0.03778 0.24557 -0.00880 82 2S 0.13332 -0.13583 -0.13900 0.05715 -0.04002 83 3PX 0.00484 0.11754 -0.11502 0.00049 -0.00049 84 3PY 0.27151 -0.02864 -0.02854 0.14977 -0.14875 85 3PZ 0.01529 0.00752 0.00770 0.02899 -0.05827 86 12 H 1S -0.02504 0.08252 -0.05443 0.08923 -0.10743 87 2S -0.05856 0.02620 0.01422 -0.02116 -0.02515 88 3PX 0.10333 -0.02319 0.00823 0.08079 -0.01903 89 3PY -0.14680 0.12179 -0.10659 -0.11966 -0.14037 90 3PZ 0.03240 0.13458 -0.12433 0.04227 0.00491 91 13 S 1S 0.00000 0.00000 0.00000 -0.03074 0.03050 92 2S 0.00000 0.00000 0.00000 -0.11615 -0.21938 93 2PX 0.00052 -0.00104 0.00101 0.00000 -0.00001 94 2PY 0.00374 -0.00101 -0.00104 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00351 -0.07932 96 3S -0.00002 -0.00007 -0.00005 -1.29829 0.53344 97 3PX 0.00145 -0.03875 0.03761 -0.00002 0.00002 98 3PY 0.01060 -0.03762 -0.03874 -0.00001 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.06323 0.32708 100 4S 0.00012 0.00020 0.00019 4.81236 2.54132 101 4PX -0.02980 0.56283 -0.54626 0.00000 0.00005 102 4PY -0.21498 0.54623 0.56280 -0.00006 0.00000 103 4PZ 0.00004 0.00009 0.00007 2.23450 0.92683 104 5XX 0.14050 0.10648 0.10755 -0.05448 -0.18544 105 5YY -0.14048 -0.10649 -0.10755 -0.05449 -0.18547 106 5ZZ -0.00002 0.00001 0.00000 0.16459 -0.42023 107 5XY 0.02084 0.12418 -0.12296 0.00000 -0.00001 108 5XZ 0.02238 0.13064 -0.12680 -0.00002 0.00002 109 5YZ 0.16157 0.12681 0.13067 0.00000 0.00000 71 72 73 74 75 V V V V V Eigenvalues -- 1.81889 1.81889 1.82560 1.82575 1.84395 1 1 C 1S 0.00168 -0.00095 0.01194 -0.00014 0.00210 2 2S 0.01258 -0.00711 0.13735 -0.00158 -0.00990 3 2PX -0.00593 0.03041 0.01603 -0.00244 0.00269 4 2PY 0.03021 0.02929 -0.00939 -0.00377 -0.02121 5 2PZ 0.03658 -0.02082 -0.08554 0.00099 -0.03291 6 3S 0.00855 -0.00505 -0.45988 0.00527 0.04127 7 3PX -0.03141 -0.11598 0.09429 0.01659 -0.11895 8 3PY -0.11432 -0.16529 -0.05438 0.03098 0.15964 9 3PZ -0.18961 0.10791 0.43504 -0.00504 0.10316 10 4XX 0.00565 -0.13678 -0.19510 0.02066 0.07432 11 4YY 0.12300 0.06360 -0.21856 -0.01588 -0.19758 12 4ZZ -0.11401 0.06484 0.39927 -0.00462 0.16375 13 4XY -0.03523 -0.06759 -0.02332 0.01234 -0.12453 14 4XZ 0.05929 0.03540 0.00756 -0.00995 0.06825 15 4YZ 0.03391 0.09954 -0.00457 -0.01691 -0.10003 16 2 H 1S 0.04573 0.14118 0.17101 -0.03492 0.07315 17 2S -0.01806 0.02484 0.00510 0.01126 -0.02209 18 3PX 0.02203 0.04597 0.01750 -0.01434 0.04217 19 3PY -0.09133 -0.14619 0.02178 0.19070 -0.08247 20 3PZ -0.13412 -0.33933 -0.16608 0.27009 -0.11463 21 3 H 1S 0.10971 -0.06240 -0.30173 0.00350 -0.13136 22 2S 0.05384 -0.03065 -0.03908 0.00045 0.02051 23 3PX 0.11495 0.22721 0.09706 -0.17501 0.12750 24 3PY 0.22269 0.37630 -0.06114 -0.29820 -0.09711 25 3PZ 0.06024 -0.03432 -0.19200 0.00225 -0.06597 26 4 H 1S -0.09814 -0.11139 0.17170 0.03098 0.20560 27 2S -0.03058 0.00283 0.00487 -0.01140 -0.03675 28 3PX -0.08272 -0.15410 -0.00621 0.17304 -0.01152 29 3PY -0.01446 -0.03879 -0.02404 0.08234 -0.08368 30 3PZ 0.22342 0.28857 -0.17235 -0.26620 -0.10234 31 5 C 1S -0.00001 0.00192 0.01194 -0.00014 -0.00143 32 2S -0.00001 0.01438 0.13735 -0.00157 0.00674 33 2PX -0.02336 0.02014 -0.01614 -0.00205 -0.02302 34 2PY 0.04049 0.01188 -0.00921 0.00399 0.05798 35 2PZ -0.00028 0.04211 -0.08553 0.00098 0.02242 36 3S -0.00035 0.01016 -0.45985 0.00523 -0.02812 37 3PX 0.11520 -0.02942 -0.09423 0.01850 0.03312 38 3PY -0.20100 -0.01855 -0.05439 -0.02983 -0.30875 39 3PZ 0.00144 -0.21828 0.43500 -0.00496 -0.07027 40 4XX -0.11576 0.07193 -0.19521 -0.01605 -0.21698 41 4YY 0.11481 0.07618 -0.21842 0.02079 0.30103 42 4ZZ 0.00083 -0.13124 0.39923 -0.00459 -0.11164 43 4XY 0.07797 -0.00234 0.02344 0.01207 0.02848 44 4XZ -0.05923 -0.03448 -0.00784 -0.00964 -0.02973 45 4YZ 0.10385 -0.01896 -0.00411 0.01708 0.20162 46 6 H 1S 0.14562 -0.02930 0.17175 0.03097 0.14588 47 2S 0.01281 -0.02789 0.00484 -0.01139 -0.00662 48 3PX -0.05201 0.00322 -0.01770 -0.01516 -0.00636 49 3PY -0.17194 -0.00825 0.01746 -0.19086 0.25394 50 3PZ -0.36176 0.04905 -0.17227 -0.26592 0.09619 51 7 H 1S -0.14522 -0.03108 0.17097 -0.03494 -0.33583 52 2S -0.01249 -0.02807 0.00513 0.01131 0.04671 53 3PX 0.17469 -0.00313 0.01003 0.17212 -0.16030 54 3PY -0.04205 0.00634 -0.02602 -0.08278 0.18775 55 3PZ 0.36113 0.05375 -0.16616 0.26986 0.05160 56 8 H 1S -0.00079 0.12627 -0.30171 0.00346 0.08952 57 2S -0.00040 0.06197 -0.03909 0.00044 -0.01397 58 3PX -0.25165 0.01099 -0.10144 -0.17058 0.05815 59 3PY 0.43901 0.01007 -0.05360 0.30039 0.11648 60 3PZ -0.00052 0.06937 -0.19198 0.00216 0.04494 61 9 C 1S -0.00166 -0.00097 0.01195 -0.00014 -0.00067 62 2S -0.01231 -0.00726 0.13737 -0.00157 0.00317 63 2PX -0.02355 0.04038 0.00012 0.00445 -0.07878 64 2PY 0.02025 0.01168 0.01858 -0.00025 -0.00388 65 2PZ -0.03636 -0.02128 -0.08554 0.00102 0.01048 66 3S -0.00913 -0.00516 -0.45994 0.00527 -0.01319 67 3PX 0.11691 -0.19995 -0.00009 -0.03498 0.36286 68 3PY -0.03021 -0.01688 0.10885 -0.00106 0.05716 69 3PZ 0.18848 0.11028 0.43506 -0.00518 -0.03282 70 4XX -0.06591 -0.03960 -0.23018 0.00262 0.07289 71 4YY -0.06202 -0.03522 -0.18349 0.00228 -0.03368 72 4ZZ 0.11334 0.06629 0.39927 -0.00474 -0.05213 73 4XY 0.07791 -0.13309 -0.00015 -0.02436 0.34701 74 4XZ -0.06048 0.10309 0.00030 0.01955 -0.24211 75 4YZ -0.03379 -0.02022 0.00880 -0.00017 -0.03405 76 10 H 1S 0.09950 -0.11022 0.17094 -0.03491 0.26276 77 2S 0.03056 0.00321 0.00513 0.01129 -0.02459 78 3PX 0.05571 -0.11091 -0.02758 -0.15775 -0.29309 79 3PY 0.06542 -0.11266 0.00427 -0.10762 -0.12269 80 3PZ -0.22697 0.28610 -0.16606 0.26977 0.06295 81 11 H 1S -0.10902 -0.06379 -0.30176 0.00360 0.04182 82 2S -0.05348 -0.03131 -0.03906 0.00048 -0.00654 83 3PX -0.25556 0.43689 0.00448 0.34525 -0.09222 84 3PY 0.01340 0.00590 0.11463 -0.00251 -0.05037 85 3PZ -0.05991 -0.03506 -0.19200 0.00227 0.02100 86 12 H 1S -0.04735 0.14072 0.17178 0.03085 -0.35157 87 2S 0.01775 0.02506 0.00486 -0.01142 0.04335 88 3PX 0.06893 -0.10219 0.02394 -0.15766 -0.30132 89 3PY -0.06662 0.11292 0.00663 0.10852 0.08958 90 3PZ 0.13820 -0.33803 -0.17240 -0.26574 0.00616 91 13 S 1S 0.00000 0.00000 0.00272 -0.00003 0.00000 92 2S -0.00004 0.00000 -0.05124 0.00059 -0.00001 93 2PX 0.00446 -0.00767 0.00000 0.00001 0.02738 94 2PY -0.00767 -0.00446 -0.00001 0.00000 -0.00909 95 2PZ -0.00001 0.00000 -0.01396 0.00016 0.00000 96 3S -0.00003 -0.00002 -0.02791 0.00031 0.00003 97 3PX -0.01789 0.03077 0.00002 -0.00002 -0.11974 98 3PY 0.03078 0.01787 0.00003 0.00000 0.03976 99 3PZ 0.00004 0.00000 0.05027 -0.00057 0.00001 100 4S 0.00072 0.00004 1.03501 -0.01183 0.00003 101 4PX -0.07010 0.12061 0.00004 -0.00004 -0.09444 102 4PY 0.12066 0.07009 0.00003 -0.00005 0.03138 103 4PZ 0.00025 0.00003 0.21086 -0.00237 0.00000 104 5XX -0.00663 -0.00394 0.00750 -0.00009 -0.00760 105 5YY 0.00660 0.00393 0.00753 -0.00010 0.00759 106 5ZZ -0.00007 0.00001 -0.14265 0.00165 -0.00001 107 5XY 0.00455 -0.00764 -0.00001 0.00001 0.02728 108 5XZ -0.01227 0.02110 0.00001 -0.00002 -0.08568 109 5YZ 0.02110 0.01226 0.00001 0.00000 0.02845 76 77 78 79 80 V V V V V Eigenvalues -- 1.84395 1.87310 1.87311 1.89732 1.91314 1 1 C 1S 0.00044 -0.00470 -0.00613 0.00001 -0.02506 2 2S -0.00211 -0.04061 -0.05299 0.00007 -0.24923 3 2PX 0.04315 -0.01318 -0.04980 0.07381 0.05908 4 2PY 0.06874 0.04388 0.00126 0.12690 -0.07446 5 2PZ -0.00690 0.07347 0.09589 -0.00001 -0.04094 6 3S 0.00874 0.20056 0.26172 -0.00016 0.60889 7 3PX -0.22101 -0.13676 0.03748 -0.29074 -0.57541 8 3PY -0.30353 -0.16038 0.16185 -0.50011 0.45301 9 3PZ 0.02165 -0.43479 -0.56753 0.00008 -0.03651 10 4XX -0.26563 0.13080 0.25619 -0.24754 0.29682 11 4YY 0.23985 0.19106 0.16388 0.24753 -0.22648 12 4ZZ 0.03426 -0.29390 -0.38358 -0.00001 0.02117 13 4XY -0.21070 -0.04973 -0.00879 -0.16236 -0.39157 14 4XZ 0.14514 0.15174 0.10712 0.12799 0.30690 15 4YZ 0.20393 0.01269 -0.13973 0.22014 -0.21750 16 2 H 1S 0.34557 -0.00367 -0.19429 0.33875 0.08342 17 2S -0.04117 -0.00179 -0.01591 0.02598 -0.00081 18 3PX 0.07087 0.03572 0.00904 0.10321 0.14323 19 3PY 0.31623 0.09257 -0.10855 0.17825 -0.05720 20 3PZ 0.00644 0.23375 0.11686 -0.02105 -0.03353 21 3 H 1S -0.02753 0.30549 0.39875 0.00000 -0.08480 22 2S 0.00429 -0.00067 -0.00089 0.00002 -0.03816 23 3PX 0.07651 -0.08829 -0.03106 0.04947 0.16328 24 3PY 0.06527 -0.04215 0.08966 0.08513 -0.08324 25 3PZ -0.01383 0.15548 0.20292 -0.00003 0.03494 26 4 H 1S -0.28719 -0.18668 -0.05415 -0.33880 0.19160 27 2S 0.02886 -0.01490 -0.00589 -0.02600 0.03525 28 3PX 0.25685 0.11184 -0.03483 0.10389 0.09846 29 3PY 0.20124 0.06425 -0.06215 0.17789 -0.17638 30 3PZ -0.05193 0.05192 0.25603 0.02101 -0.01275 31 5 C 1S 0.00160 -0.00296 0.00713 -0.00001 0.00507 32 2S -0.00755 -0.02559 0.06165 -0.00007 0.05039 33 2PX -0.03606 0.00023 -0.05160 0.07296 0.06758 34 2PY 0.04304 0.04207 -0.01219 -0.12737 -0.08194 35 2PZ -0.02506 0.04632 -0.11157 0.00002 0.00830 36 3S 0.03149 0.12644 -0.30453 0.00019 -0.12310 37 3PX 0.24748 0.14038 0.00029 -0.28742 -0.28079 38 3PY -0.15150 -0.19751 -0.11506 0.50195 0.19511 39 3PZ 0.07856 -0.27414 0.66035 -0.00010 0.00733 40 4XX -0.16711 0.06104 -0.28143 0.24562 0.10547 41 4YY 0.07334 0.14189 -0.20731 -0.24566 -0.11970 42 4ZZ 0.12459 -0.18531 0.44628 0.00006 -0.00428 43 4XY 0.24532 0.04633 -0.02071 -0.16607 -0.19096 44 4XZ -0.15665 -0.11872 0.14341 0.12656 0.11645 45 4YZ 0.10602 0.04893 0.13085 -0.22092 -0.05074 46 6 H 1S 0.32166 0.04637 0.18869 -0.33870 -0.19130 47 2S -0.04625 0.00233 0.01584 -0.02600 -0.05791 48 3PX -0.08070 -0.03139 0.01847 0.10202 0.12312 49 3PY 0.20645 0.11756 0.08095 -0.17893 -0.08402 50 3PZ -0.06263 0.19580 -0.17306 0.02101 -0.02662 51 7 H 1S -0.10948 -0.16640 0.10039 0.33876 0.13567 52 2S 0.00145 -0.01290 0.00954 0.02598 0.05094 53 3PX -0.19938 -0.11647 -0.00462 0.10273 0.05486 54 3PY 0.11386 0.07881 0.04353 -0.17855 -0.09385 55 3PZ -0.10260 -0.01571 -0.26081 -0.02098 0.03601 56 8 H 1S -0.10000 0.19262 -0.46395 -0.00002 0.01716 57 2S 0.01562 -0.00041 0.00100 0.00001 0.00772 58 3PX -0.13712 0.07691 -0.05323 0.04888 0.01691 59 3PY -0.00421 -0.06431 -0.07550 -0.08542 0.04491 60 3PZ -0.05021 0.09803 -0.23608 0.00002 -0.00706 61 9 C 1S -0.00204 0.00766 -0.00100 0.00000 0.02000 62 2S 0.00961 0.06614 -0.00860 -0.00003 0.19885 63 2PX 0.02582 -0.00492 -0.03911 -0.14681 0.06973 64 2PY -0.01271 0.05459 -0.00703 0.00049 -0.07084 65 2PZ 0.03197 -0.11977 0.01568 0.00000 0.03266 66 3S -0.04000 -0.32681 0.04263 0.00007 -0.48580 67 3PX -0.11850 0.03404 0.25896 0.57847 -0.20450 68 3PY 0.17812 0.06100 -0.00873 -0.00196 0.57922 69 3PZ -0.10028 0.70885 -0.09274 -0.00001 0.02916 70 4XX 0.21547 -0.22552 0.02995 0.00186 0.30949 71 4YY -0.09572 -0.29912 0.03867 -0.00186 -0.36564 72 4ZZ -0.15905 0.47906 -0.06267 0.00001 -0.01688 73 4XY -0.11526 0.00862 0.06848 0.32869 -0.14206 74 4XZ 0.07909 -0.01489 -0.10895 -0.25461 0.06707 75 4YZ -0.10634 -0.20341 0.02692 0.00085 -0.29915 76 10 H 1S -0.23619 0.17004 0.09396 0.33876 -0.21892 77 2S 0.03972 0.01471 0.00640 0.02601 -0.05013 78 3PX 0.11112 -0.02850 -0.12959 -0.20597 0.13070 79 3PY -0.01894 -0.04612 -0.04436 0.00031 -0.15205 80 3PZ 0.09603 -0.21800 0.14399 -0.02101 -0.00251 81 11 H 1S 0.12761 -0.49803 0.06517 -0.00001 0.06763 82 2S -0.01990 0.00109 -0.00013 0.00000 0.03046 83 3PX 0.02970 0.01352 0.10090 -0.09845 -0.02095 84 3PY -0.15450 0.08981 -0.01211 0.00033 -0.14590 85 3PZ 0.06408 -0.25343 0.03315 0.00001 -0.02790 86 12 H 1S -0.03448 0.14022 -0.13458 -0.33875 -0.00047 87 2S 0.01742 0.01257 -0.00998 -0.02602 0.02267 88 3PX 0.08366 -0.00596 -0.13223 -0.20596 0.03068 89 3PY -0.08853 -0.03313 0.05557 0.00107 -0.10887 90 3PZ 0.11469 -0.24772 -0.08305 0.02103 0.03939 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 -0.00001 0.00000 -0.00001 93 2PX -0.00909 0.00591 0.04637 -0.00003 0.07201 94 2PY -0.02738 -0.04637 0.00590 0.00001 -0.08333 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00004 0.00001 0.00004 0.00001 0.00006 97 3PX 0.03973 -0.02474 -0.19392 0.00013 -0.32452 98 3PY 0.11972 0.19391 -0.02467 -0.00002 0.37551 99 3PZ 0.00000 -0.00001 0.00002 0.00000 0.00001 100 4S -0.00019 -0.00014 0.00013 -0.00005 -0.00002 101 4PX 0.03135 -0.05866 -0.46018 0.00011 -0.12149 102 4PY 0.09438 0.46016 -0.05865 0.00000 0.14061 103 4PZ -0.00007 -0.00004 0.00004 -0.00002 -0.00001 104 5XX -0.02362 -0.12431 0.01706 0.00001 -0.22100 105 5YY 0.02362 0.12431 -0.01708 -0.00001 0.22099 106 5ZZ 0.00001 0.00000 -0.00002 0.00000 -0.00002 107 5XY -0.00874 0.01977 0.14353 -0.00009 0.22498 108 5XZ 0.02843 -0.01772 -0.13893 0.00009 -0.22801 109 5YZ 0.08567 0.13892 -0.01767 -0.00002 0.26383 81 82 83 84 85 V V V V V Eigenvalues -- 1.91316 2.14998 2.14999 2.15224 2.15336 1 1 C 1S 0.00862 -0.00434 0.00159 0.00003 0.00769 2 2S 0.08568 -0.25205 0.09241 0.00107 0.18556 3 2PX -0.07701 0.04171 -0.02235 0.01940 -0.03464 4 2PY -0.07186 -0.02945 -0.00133 0.03379 0.02000 5 2PZ 0.01408 0.02843 -0.01044 0.00009 0.03878 6 3S -0.20934 0.45023 -0.16499 -0.00258 -0.51040 7 3PX 0.36511 -0.26861 -0.05236 -0.22789 0.08376 8 3PY 0.13177 0.04333 -0.27519 -0.39322 -0.04679 9 3PZ 0.01257 0.23312 -0.08564 0.00064 0.27330 10 4XX 0.06718 0.30192 0.11231 0.22586 0.10258 11 4YY -0.09139 0.04248 -0.23875 -0.22567 0.09724 12 4ZZ -0.00726 -0.23557 0.08653 -0.00056 -0.25758 13 4XY 0.24575 -0.06871 0.17171 0.14842 -0.00768 14 4XZ -0.16074 -0.09254 0.05386 0.04537 -0.15816 15 4YZ -0.02004 0.06873 0.00891 0.07895 0.09160 16 2 H 1S -0.20474 -0.07729 -0.01483 -0.03191 0.00012 17 2S -0.05835 0.17017 0.15065 0.27581 0.11084 18 3PX -0.14486 -0.22338 -0.16489 -0.23649 -0.13189 19 3PY -0.07595 0.12330 0.22112 0.28180 -0.03786 20 3PZ -0.02218 -0.28321 0.02757 -0.09462 -0.24207 21 3 H 1S 0.02914 0.04748 -0.01745 0.00017 0.07139 22 2S 0.01311 -0.31719 0.11647 -0.00007 -0.16389 23 3PX -0.03958 0.32887 -0.00301 0.10223 0.33052 24 3PY 0.05707 -0.10335 0.24047 0.17400 -0.19312 25 3PZ -0.01202 0.11324 -0.04161 0.00021 0.11264 26 4 H 1S 0.11018 -0.04927 0.06126 0.03214 -0.00013 27 2S 0.04651 0.03157 -0.22473 -0.27535 0.11287 28 3PX -0.06972 0.01208 0.34917 0.36195 -0.03492 29 3PY -0.06972 0.07935 -0.11216 -0.06567 0.13382 30 3PZ 0.03808 -0.23352 0.16222 0.09365 -0.24276 31 5 C 1S -0.02602 0.00358 0.00296 0.00003 0.00767 32 2S -0.25869 0.20679 0.17215 0.00040 0.18462 33 2PX -0.06956 0.03206 0.03520 0.01948 0.03446 34 2PY -0.06334 0.02800 0.00846 -0.03379 0.01988 35 2PZ -0.04248 -0.02311 -0.01938 0.00022 0.03885 36 3S 0.63212 -0.37006 -0.30757 -0.00144 -0.50865 37 3PX 0.62326 -0.27042 -0.04318 -0.22590 -0.08132 38 3PY 0.42635 0.05348 -0.27341 0.39427 -0.04933 39 3PZ -0.03805 -0.18962 -0.15895 0.00152 0.27376 40 4XX 0.28954 -0.32165 0.00188 -0.22320 0.10550 41 4YY -0.21644 0.04076 -0.23685 0.22460 0.09521 42 4ZZ 0.02190 0.19168 0.16064 -0.00149 -0.25807 43 4XY 0.41802 -0.00413 -0.18666 0.15181 0.00656 44 4XZ -0.32766 -0.06881 -0.08181 0.04613 0.15851 45 4YZ -0.21048 -0.06692 -0.01413 -0.07855 0.09125 46 6 H 1S 0.11093 0.07770 0.01208 0.03185 -0.00040 47 2S 0.00726 -0.21045 0.08454 -0.27480 0.11358 48 3PX -0.16221 -0.26650 0.08112 -0.23715 0.13431 49 3PY -0.04508 -0.18885 0.16600 -0.28042 -0.03590 50 3PZ -0.03011 0.25646 0.12123 0.09270 -0.24356 51 7 H 1S 0.17449 0.02578 0.07426 -0.03209 0.00007 52 2S 0.02847 0.04632 -0.22207 0.27614 0.11047 53 3PX -0.10827 0.12876 -0.32544 0.36249 0.03259 54 3PY -0.16435 -0.03731 -0.13005 0.06430 0.13310 55 3PZ -0.01783 0.16431 0.23123 -0.09557 -0.24252 56 8 H 1S -0.08793 -0.03855 -0.03234 0.00041 0.07141 57 2S -0.03962 0.25875 0.21641 -0.00126 -0.16465 58 3PX -0.16779 0.30743 0.11514 0.09836 -0.33340 59 3PY -0.08921 0.01363 0.26027 -0.17609 -0.18950 60 3PZ 0.03633 -0.09218 -0.07726 0.00070 0.11290 61 9 C 1S 0.01740 0.00081 -0.00458 0.00003 0.00767 62 2S 0.17300 0.04633 -0.26526 0.00067 0.18444 63 2PX -0.08063 -0.01309 -0.00210 -0.03900 0.00008 64 2PY -0.06116 -0.00931 0.05355 -0.00001 -0.03975 65 2PZ 0.02841 -0.00510 0.02969 0.00013 0.03889 66 3S -0.42267 -0.08314 0.47447 -0.00187 -0.50833 67 3PX 0.23892 -0.27604 -0.04886 0.45504 -0.00085 68 3PY 0.50252 0.04741 -0.26672 -0.00113 0.09482 69 3PZ 0.02541 -0.04192 0.24360 0.00095 0.27412 70 4XX 0.27084 -0.00852 0.05903 -0.00142 0.09295 71 4YY -0.31973 -0.05383 0.30165 0.00210 0.10819 72 4ZZ -0.01465 0.04240 -0.24622 -0.00088 -0.25842 73 4XY 0.15807 0.27306 0.04842 -0.30037 0.00056 74 4XZ -0.07911 0.03638 0.00590 -0.09120 -0.00031 75 4YZ -0.25982 0.02038 -0.11946 -0.00032 -0.18311 76 10 H 1S 0.03013 0.05137 -0.05946 -0.03201 -0.00024 77 2S 0.02990 -0.21448 0.07128 0.27625 0.11160 78 3PX -0.04996 0.09175 0.05847 -0.12594 0.09863 79 3PY -0.08846 0.34567 -0.09348 -0.34644 -0.09649 80 3PZ 0.04009 0.11702 -0.25800 -0.09515 -0.24317 81 11 H 1S 0.05880 -0.00852 0.04953 0.00022 0.07150 82 2S 0.02651 0.05749 -0.33226 -0.00054 -0.16506 83 3PX 0.02308 0.21581 0.03871 -0.20213 0.00154 84 3PY -0.12706 -0.06119 0.35124 0.00200 0.38400 85 3PZ -0.02429 -0.02041 0.11843 0.00039 0.11307 86 12 H 1S -0.22098 -0.02829 -0.07332 0.03205 -0.00025 87 2S -0.05378 0.17814 0.13951 -0.27552 0.11281 88 3PX -0.13726 0.10388 -0.02550 -0.12432 -0.09874 89 3PY -0.13747 -0.29485 -0.20452 0.34659 -0.09702 90 3PZ -0.00803 -0.02387 -0.28247 0.09344 -0.24361 91 13 S 1S 0.00000 0.00000 0.00000 0.00001 0.00133 92 2S 0.00001 -0.00009 0.00006 -0.00018 -0.04536 93 2PX -0.08334 -0.01570 -0.00278 0.00003 0.00002 94 2PY -0.07202 0.00278 -0.01570 0.00000 -0.00002 95 2PZ 0.00001 0.00004 -0.00003 0.00009 0.02419 96 3S -0.00005 -0.00009 0.00005 -0.00020 -0.05293 97 3PX 0.37556 0.04808 0.00849 -0.00010 -0.00006 98 3PY 0.32456 -0.00853 0.04805 -0.00001 0.00005 99 3PZ -0.00003 -0.00016 0.00010 -0.00032 -0.08664 100 4S -0.00009 0.00180 -0.00115 0.00357 0.92385 101 4PX 0.14066 -0.17602 -0.03120 0.00021 0.00042 102 4PY 0.12156 0.03111 -0.17606 -0.00005 -0.00030 103 4PZ -0.00003 0.00060 -0.00038 0.00120 0.30952 104 5XX -0.19484 -0.01396 0.08470 0.00026 0.05871 105 5YY 0.19487 0.01418 -0.08483 0.00017 0.05844 106 5ZZ 0.00000 -0.00045 0.00030 -0.00090 -0.23598 107 5XY -0.25517 0.09774 0.01635 -0.00006 -0.00028 108 5XZ 0.26388 -0.09384 -0.01661 0.00019 0.00013 109 5YZ 0.22803 0.01662 -0.09379 0.00003 -0.00018 86 87 88 89 90 V V V V V Eigenvalues -- 2.16388 2.16389 2.38464 2.42226 2.42228 1 1 C 1S -0.00508 0.00421 0.00206 -0.00012 0.00036 2 2S -0.13187 0.10927 0.07990 -0.08177 0.23533 3 2PX 0.06047 -0.00975 -0.04481 -0.01204 -0.01802 4 2PY 0.01043 0.06072 0.02607 -0.03055 -0.00256 5 2PZ -0.02819 0.02336 -0.02137 -0.01293 0.03723 6 3S 0.28260 -0.23414 -0.26527 0.06047 -0.17393 7 3PX 0.03876 0.09955 -0.17047 -0.08067 0.52645 8 3PY 0.12642 0.12163 0.09913 0.25685 -0.23336 9 3PZ -0.20767 0.17206 -0.16467 -0.05732 0.16490 10 4XX -0.22313 -0.12995 -0.17480 -0.10754 0.11379 11 4YY 0.05612 0.26835 0.03030 0.08664 -0.05368 12 4ZZ 0.22038 -0.18263 0.07427 0.04485 -0.12908 13 4XY -0.13229 -0.09708 0.20826 0.03410 -0.22663 14 4XZ 0.16429 -0.12113 -0.13077 -0.11289 0.22923 15 4YZ -0.07862 0.09090 0.07607 -0.00258 -0.15705 16 2 H 1S 0.08947 0.04100 -0.00121 -0.02408 0.04334 17 2S -0.25929 -0.06235 0.07659 -0.05415 -0.17725 18 3PX 0.26400 0.10713 0.18479 0.13804 -0.22232 19 3PY -0.11012 -0.21611 -0.24568 -0.16245 0.27066 20 3PZ 0.17093 -0.09949 0.20417 0.13202 -0.25188 21 3 H 1S -0.10463 0.08671 0.00610 -0.02384 0.06863 22 2S 0.18945 -0.15700 0.12485 0.03710 -0.10679 23 3PX -0.32921 0.11132 0.28920 0.15088 -0.44482 24 3PY 0.00893 -0.28495 -0.16824 -0.09532 0.25616 25 3PZ -0.09407 0.07798 -0.01268 -0.00426 0.01227 26 4 H 1S -0.02371 -0.09551 -0.00121 -0.00798 0.04892 27 2S 0.01327 0.26625 0.07657 0.15240 -0.10553 28 3PX -0.19481 -0.26686 0.30494 0.04971 -0.40066 29 3PY -0.04591 0.16942 -0.03919 -0.00573 0.07124 30 3PZ 0.12951 -0.14944 0.20415 0.05261 -0.27944 31 5 C 1S -0.00110 -0.00651 0.00206 -0.00025 -0.00028 32 2S -0.02858 -0.16892 0.07983 -0.16295 -0.18847 33 2PX -0.03915 -0.04708 0.04498 0.00434 -0.02111 34 2PY 0.04776 -0.03896 0.02577 -0.02747 0.01380 35 2PZ -0.00616 -0.03614 -0.02138 -0.02578 -0.02981 36 3S 0.06125 0.36218 -0.26521 0.12049 0.13932 37 3PX -0.09347 0.05019 0.17123 0.27162 0.46012 38 3PY 0.17601 -0.01014 0.09805 0.32311 0.11887 39 3PZ -0.04538 -0.26621 -0.16470 -0.11420 -0.13200 40 4XX -0.25235 -0.04695 -0.17719 -0.14328 -0.06821 41 4YY 0.21579 -0.16722 0.03268 0.10165 0.02012 42 4ZZ 0.04812 0.28251 0.07430 0.08937 0.10333 43 4XY 0.16726 0.01165 -0.20673 -0.11356 -0.19729 44 4XZ -0.04562 -0.19994 0.13132 0.18994 0.17222 45 4YZ -0.00014 -0.11896 0.07524 0.05439 0.14575 46 6 H 1S 0.09465 0.02724 -0.00122 -0.03838 -0.03137 47 2S -0.23754 -0.12189 0.07663 0.01516 0.18470 48 3PX -0.27179 -0.09043 -0.18645 -0.21206 -0.15679 49 3PY -0.22290 0.09274 -0.24451 -0.24956 -0.19038 50 3PZ 0.06493 0.18720 0.20423 0.21575 0.18522 51 7 H 1S -0.08024 0.05700 -0.00122 -0.02550 -0.04252 52 2S 0.18384 -0.19340 0.07658 0.18059 0.04173 53 3PX 0.32248 -0.07650 -0.30529 -0.19445 -0.35429 54 3PY 0.07356 -0.15808 -0.03719 -0.03036 -0.06173 55 3PZ 0.00077 0.19809 0.20421 0.15214 0.24018 56 8 H 1S -0.02283 -0.13406 0.00608 -0.04752 -0.05496 57 2S 0.04146 0.24284 0.12487 0.07394 0.08548 58 3PX 0.17606 0.30090 -0.29039 -0.30574 -0.35884 59 3PY -0.18029 0.22019 -0.16639 -0.18122 -0.20042 60 3PZ -0.02052 -0.12063 -0.01268 -0.00849 -0.00981 61 9 C 1S 0.00619 0.00229 0.00206 0.00037 -0.00007 62 2S 0.16061 0.05938 0.07978 0.24473 -0.04688 63 2PX -0.02168 0.05783 -0.00018 -0.00651 -0.03374 64 2PY -0.05720 -0.02139 -0.05183 -0.01485 0.00297 65 2PZ 0.03436 0.01272 -0.02139 0.03871 -0.00741 66 3S -0.34434 -0.12725 -0.26514 -0.18096 0.03467 67 3PX -0.07011 0.18972 -0.00062 0.03811 0.18828 68 3PY 0.03685 0.01284 -0.19743 0.59492 -0.11456 69 3PZ 0.25313 0.09371 -0.16471 0.17139 -0.03281 70 4XX 0.13967 0.04976 0.13527 -0.18921 0.03572 71 4YY 0.06399 0.02568 -0.27979 0.25164 -0.04767 72 4ZZ -0.26864 -0.09948 0.07432 -0.13416 0.02569 73 4XY 0.11179 -0.30247 -0.00160 -0.01436 -0.08412 74 4XZ -0.00870 0.02113 -0.00051 -0.01080 -0.06152 75 4YZ -0.22119 -0.08198 -0.15139 0.28811 -0.05495 76 10 H 1S -0.00922 -0.09805 -0.00123 0.04958 -0.00082 77 2S 0.07559 0.25605 0.07664 -0.12641 0.13551 78 3PX 0.13416 -0.03528 0.12043 -0.14254 -0.00046 79 3PY 0.03218 -0.34657 0.28300 -0.38420 -0.00997 80 3PZ -0.17186 -0.09835 0.20426 -0.28406 0.01159 81 11 H 1S 0.12750 0.04723 0.00606 0.07135 -0.01367 82 2S -0.23096 -0.08558 0.12488 -0.11096 0.02124 83 3PX 0.08722 -0.23169 0.00110 -0.00306 -0.00644 84 3PY 0.35207 0.13123 0.33478 -0.53359 0.10218 85 3PZ 0.11470 0.04248 -0.01268 0.01274 -0.00244 86 12 H 1S -0.07091 0.06832 -0.00123 0.04637 -0.01756 87 2S 0.22421 -0.14500 0.07661 -0.16754 -0.07923 88 3PX -0.08014 -0.11225 -0.11856 0.12994 -0.05206 89 3PY -0.20097 0.28461 0.28382 -0.35421 0.15151 90 3PZ -0.19448 -0.03726 0.20427 -0.26825 0.09415 91 13 S 1S 0.00000 0.00000 -0.00131 0.00000 0.00000 92 2S -0.00001 0.00002 -0.02409 0.00000 0.00000 93 2PX 0.00265 -0.00724 0.00000 -0.00044 -0.00223 94 2PY -0.00725 -0.00267 0.00000 -0.00223 0.00044 95 2PZ 0.00000 -0.00001 -0.00424 0.00000 0.00000 96 3S -0.00008 0.00003 -0.10355 0.00001 -0.00004 97 3PX -0.01422 0.03882 0.00001 0.01489 0.07636 98 3PY 0.03883 0.01427 -0.00002 0.07638 -0.01489 99 3PZ -0.00001 0.00005 -0.01935 0.00001 0.00000 100 4S 0.00033 -0.00049 0.00337 -0.00011 0.00007 101 4PX -0.06418 0.17471 0.00002 0.03673 0.18836 102 4PY 0.17468 0.06407 -0.00003 0.18837 -0.03673 103 4PZ 0.00013 -0.00017 0.09857 -0.00004 0.00001 104 5XX -0.17955 -0.06793 -0.01604 -0.02070 0.00384 105 5YY 0.17958 0.06786 -0.01606 0.02068 -0.00381 106 5ZZ -0.00002 0.00013 -0.01574 0.00000 0.00001 107 5XY 0.07846 -0.20737 0.00000 -0.00441 -0.02388 108 5XZ 0.02421 -0.06609 -0.00001 -0.00609 -0.03121 109 5YZ -0.06611 -0.02426 0.00000 -0.03121 0.00608 91 92 93 94 95 V V V V V Eigenvalues -- 2.59526 2.59526 2.62132 2.63301 2.63885 1 1 C 1S 0.00159 0.00048 -0.00080 0.00000 -0.00215 2 2S -0.06290 -0.01904 0.01121 -0.00002 0.10363 3 2PX 0.02105 -0.02519 -0.00833 0.01164 -0.01951 4 2PY 0.00789 -0.05187 0.00485 0.01998 0.01274 5 2PZ -0.04136 -0.01251 0.03320 0.00000 0.00169 6 3S 0.05170 0.01568 0.05264 -0.00002 -0.05239 7 3PX 0.06075 -0.08597 -0.09994 -0.24693 0.29636 8 3PY 0.03123 -0.16989 0.05813 -0.42433 0.09960 9 3PZ -0.15611 -0.04721 0.23096 0.00017 -0.33215 10 4XX 0.13399 -0.10229 -0.09608 -0.06934 0.10843 11 4YY -0.16486 0.09289 0.17236 0.06933 -0.23198 12 4ZZ 0.04880 0.01484 -0.06646 0.00004 0.04741 13 4XY -0.19705 -0.15344 0.27262 -0.04543 -0.21429 14 4XZ -0.17686 -0.31413 0.29510 -0.21250 -0.10079 15 4YZ 0.26921 -0.36651 -0.17174 -0.36547 0.31917 16 2 H 1S -0.00888 -0.00546 -0.00002 0.01810 -0.00835 17 2S -0.08710 0.11260 0.08164 0.25185 -0.20726 18 3PX -0.08083 0.05948 0.06616 0.06207 -0.12220 19 3PY 0.24863 0.04530 -0.29650 0.04053 0.29121 20 3PZ 0.10527 0.36394 -0.23827 0.27236 0.05770 21 3 H 1S 0.00934 0.00282 0.00190 -0.00001 0.03610 22 2S 0.10345 0.03129 -0.17176 -0.00009 0.22455 23 3PX 0.11133 0.27986 -0.21278 0.23973 -0.01540 24 3PY -0.22185 0.35601 0.12382 0.41217 -0.27633 25 3PZ -0.03541 -0.01075 0.03201 -0.00003 -0.01338 26 4 H 1S -0.01041 -0.00038 -0.00003 -0.01809 0.02025 27 2S -0.01001 -0.14199 0.08162 -0.25179 0.00470 28 3PX -0.21862 -0.13371 0.29043 0.00476 -0.28469 29 3PY -0.08484 0.03244 0.08901 0.07400 -0.10804 30 3PZ 0.28950 -0.24448 -0.23833 -0.27253 0.36583 31 5 C 1S -0.00038 -0.00162 -0.00080 0.00000 0.00257 32 2S 0.01497 0.06401 0.01125 0.00000 -0.12427 33 2PX -0.02616 0.01936 0.00837 0.01149 -0.02387 34 2PY 0.05246 -0.00467 0.00480 -0.02004 -0.01448 35 2PZ 0.00983 0.04208 0.03321 0.00001 -0.00201 36 3S -0.01232 -0.05260 0.05262 0.00000 0.06284 37 3PX -0.08854 0.05495 0.10026 -0.24417 0.28138 38 3PY 0.17211 -0.02061 0.05746 0.42612 0.00617 39 3PZ 0.03711 0.15879 0.23088 -0.00005 0.39844 40 4XX 0.10907 -0.12947 -0.09915 0.06884 -0.10257 41 4YY -0.10161 0.16084 0.17540 -0.06874 0.25076 42 4ZZ -0.01172 -0.04961 -0.06642 -0.00010 -0.05687 43 4XY -0.14213 -0.20429 -0.27052 -0.04663 -0.27457 44 4XZ -0.29960 -0.19823 -0.29616 -0.21028 -0.19365 45 4YZ 0.38498 -0.24382 -0.16979 0.36696 -0.25960 46 6 H 1S 0.00488 0.00921 -0.00002 -0.01810 0.00106 47 2S -0.11795 0.07968 0.08161 -0.25191 0.18215 48 3PX 0.06433 -0.07848 -0.06809 0.06179 -0.12526 49 3PY -0.02970 -0.25048 -0.29600 -0.04108 -0.35160 50 3PZ -0.35644 -0.12838 -0.23821 -0.27258 -0.16582 51 7 H 1S -0.00029 0.01042 -0.00002 0.01811 -0.01532 52 2S 0.14105 0.01908 0.08159 0.25190 0.06084 53 3PX -0.11966 -0.22616 -0.28976 0.00413 -0.34985 54 3PY -0.03700 0.08404 0.09088 -0.07400 0.10983 55 3PZ 0.26252 -0.27318 -0.23830 0.27256 -0.34228 56 8 H 1S -0.00222 -0.00950 0.00191 0.00000 -0.04330 57 2S -0.02462 -0.10523 -0.17172 0.00000 -0.26938 58 3PX 0.26971 0.13037 0.21358 0.23718 0.06064 59 3PY -0.37126 0.19767 0.12241 -0.41387 0.19746 60 3PZ 0.00849 0.03602 0.03201 0.00006 0.01607 61 9 C 1S -0.00122 0.00114 -0.00080 0.00000 -0.00043 62 2S 0.04795 -0.04498 0.01120 0.00003 0.02065 63 2PX -0.04114 -0.04380 -0.00003 -0.02311 0.00186 64 2PY -0.01071 0.01032 -0.00965 0.00007 -0.00465 65 2PZ 0.03153 -0.02957 0.03322 0.00000 0.00034 66 3S -0.03943 0.03700 0.05263 -0.00002 -0.01043 67 3PX -0.13597 -0.14481 -0.00045 0.49092 0.37014 68 3PY -0.02760 0.02677 -0.11562 -0.00156 0.03985 69 3PZ 0.11896 -0.11157 0.23096 -0.00010 -0.06621 70 4XX 0.18037 -0.17061 0.30973 0.00046 -0.06063 71 4YY -0.15687 0.14855 -0.23345 -0.00048 0.03602 72 4ZZ -0.03717 0.03489 -0.06643 0.00000 0.00944 73 4XY -0.12550 -0.13125 -0.00209 0.09204 0.10255 74 4XZ -0.33860 -0.36254 0.00104 0.42268 0.35409 75 4YZ 0.22077 -0.20479 0.34143 -0.00146 -0.05051 76 10 H 1S 0.00917 -0.00497 -0.00003 0.01811 0.02368 77 2S -0.05401 -0.13174 0.08160 0.25177 0.14659 78 3PX 0.14713 -0.11700 0.22370 -0.06622 -0.07895 79 3PY 0.07217 -0.18270 0.20554 0.03333 0.00347 80 3PZ -0.36785 -0.09081 -0.23835 0.27246 0.28457 81 11 H 1S -0.00713 0.00668 0.00190 0.00001 0.00720 82 2S -0.07883 0.07394 -0.17177 0.00007 0.04476 83 3PX 0.32000 0.34230 -0.00073 -0.47675 -0.38790 84 3PY -0.15940 0.14737 -0.24619 0.00160 0.02631 85 3PZ 0.02699 -0.02533 0.03202 0.00001 -0.00266 86 12 H 1S 0.00554 -0.00883 -0.00002 -0.01810 -0.02131 87 2S 0.12800 0.06234 0.08167 -0.25184 -0.18697 88 3PX -0.12494 0.13894 -0.22232 -0.06634 0.00579 89 3PY 0.18778 -0.06122 0.20703 -0.03300 -0.09168 90 3PZ 0.06703 0.37294 -0.23824 -0.27236 -0.20017 91 13 S 1S 0.00000 0.00000 0.00018 0.00000 0.00000 92 2S 0.00000 0.00000 0.01023 0.00000 0.00000 93 2PX 0.00438 0.00470 0.00000 0.00000 -0.01533 94 2PY -0.00470 0.00438 0.00000 0.00000 -0.00236 95 2PZ 0.00000 0.00000 -0.01124 0.00000 0.00000 96 3S 0.00001 0.00001 0.01843 -0.00002 0.00000 97 3PX -0.01689 -0.01813 -0.00001 -0.00002 0.07801 98 3PY 0.01813 -0.01689 0.00000 0.00002 0.01198 99 3PZ 0.00000 0.00000 0.04248 0.00000 0.00000 100 4S 0.00003 -0.00005 -0.13564 0.00005 -0.00001 101 4PX -0.00059 -0.00062 0.00002 0.00006 -0.22611 102 4PY 0.00063 -0.00060 0.00000 -0.00006 -0.03474 103 4PZ 0.00002 -0.00002 -0.17749 0.00001 -0.00002 104 5XX 0.03102 -0.02949 -0.01096 0.00001 0.00313 105 5YY -0.03104 0.02948 -0.01095 -0.00001 -0.00313 106 5ZZ -0.00001 0.00000 0.06686 0.00001 0.00001 107 5XY -0.03404 -0.03583 0.00000 -0.00001 0.02210 108 5XZ -0.00868 -0.00932 0.00000 0.00000 0.00046 109 5YZ 0.00932 -0.00868 0.00001 0.00000 0.00007 96 97 98 99 100 V V V V V Eigenvalues -- 2.63885 2.93729 2.99011 2.99011 3.18694 1 1 C 1S -0.00173 -0.08027 -0.11065 0.01098 0.00069 2 2S 0.08369 0.66464 0.79841 -0.07920 0.06389 3 2PX -0.01698 0.17545 0.23977 -0.00066 -0.17951 4 2PY 0.00818 -0.10206 -0.13424 0.05306 0.10441 5 2PZ 0.00137 0.06580 0.11273 -0.01119 0.48646 6 3S -0.04232 0.33021 0.88297 -0.08759 -0.11640 7 3PX -0.00270 0.20914 0.26941 -0.02002 -0.06996 8 3PY -0.33566 -0.12166 -0.15518 0.02692 0.04066 9 3PZ -0.26824 0.05885 0.13282 -0.01318 0.32213 10 4XX -0.01252 -0.23744 -0.32030 0.04939 -0.25551 11 4YY -0.08732 -0.05440 -0.03806 -0.01383 -0.40897 12 4ZZ 0.03836 -0.02677 0.00967 -0.00097 0.63608 13 4XY -0.23883 0.18585 0.29124 -0.01733 -0.15595 14 4XZ -0.31320 -0.16961 -0.28706 0.02057 0.03956 15 4YZ -0.14062 0.09867 0.16522 -0.02998 -0.02285 16 2 H 1S 0.02252 -0.18044 -0.27141 0.01532 0.23262 17 2S 0.04957 -0.22304 -0.38502 0.01571 0.14404 18 3PX -0.02149 0.35962 0.50768 -0.01962 -0.26633 19 3PY 0.24518 0.20919 0.29659 -0.00968 -0.14663 20 3PZ 0.36195 -0.12685 -0.18952 -0.00006 0.11206 21 3 H 1S 0.02916 -0.17097 -0.25659 0.02546 -0.45050 22 2S 0.18136 -0.18523 -0.39996 0.03966 -0.29047 23 3PX 0.24142 -0.02299 -0.03468 -0.00288 -0.05442 24 3PY 0.21314 0.01341 0.01879 -0.01275 0.03173 25 3PZ -0.01085 0.40798 0.61004 -0.06052 0.66611 26 4 H 1S -0.01291 -0.18043 -0.26911 0.03830 0.23253 27 2S -0.21318 -0.22303 -0.38058 0.06024 0.14397 28 3PX -0.25947 -0.00411 -0.00653 0.00261 -0.00416 29 3PY -0.01526 -0.41602 -0.58076 0.09409 0.30389 30 3PZ -0.01986 -0.12679 -0.18572 0.03728 0.11198 31 5 C 1S -0.00099 -0.08025 0.04582 -0.10132 0.00068 32 2S 0.04789 0.66454 -0.33066 0.73115 0.06395 33 2PX 0.01023 -0.17607 0.07800 -0.22769 0.18012 34 2PY 0.00380 -0.10088 0.09274 -0.10872 0.10329 35 2PZ 0.00078 0.06577 -0.04669 0.10320 0.48640 36 3S -0.02422 0.33005 -0.36560 0.80850 -0.11637 37 3PX 0.09097 -0.20991 0.10571 -0.24976 0.07016 38 3PY -0.35042 -0.12027 0.07452 -0.13680 0.04026 39 3PZ -0.15354 0.05881 -0.05498 0.12160 0.32206 40 4XX -0.04327 -0.23951 0.15059 -0.29075 -0.25366 41 4YY -0.01393 -0.05226 -0.00218 -0.03737 -0.41074 42 4ZZ 0.02201 -0.02680 -0.00399 0.00880 0.63597 43 4XY 0.16190 -0.18438 0.10850 -0.26848 0.15470 44 4XZ 0.26558 0.17025 -0.11193 0.26641 -0.03967 45 4YZ -0.23322 0.09754 -0.08056 0.14520 -0.02254 46 6 H 1S 0.02399 -0.18039 0.10140 -0.25226 0.23252 47 2S 0.11058 -0.22299 0.13814 -0.35975 0.14395 48 3PX -0.01600 -0.35815 0.18043 -0.47291 0.26523 49 3PY 0.14424 0.21150 -0.10531 0.28103 -0.14829 50 3PZ 0.32671 -0.12683 0.06062 -0.17960 0.11203 51 7 H 1S -0.01849 -0.18040 0.12245 -0.24274 0.23253 52 2S -0.20424 -0.22299 0.17892 -0.34133 0.14397 53 3PX 0.15986 0.00139 -0.00276 0.00194 0.00616 54 3PY 0.01748 -0.41598 0.27512 -0.52021 0.30386 55 3PZ -0.13087 -0.12674 0.09476 -0.16402 0.11197 56 8 H 1S 0.01670 -0.17092 0.10626 -0.23494 -0.45045 57 2S 0.10383 -0.18514 0.16559 -0.36623 -0.29041 58 3PX -0.23251 0.02306 -0.00849 0.03386 0.05463 59 3PY 0.28889 0.01328 -0.01806 0.01354 0.03140 60 3PZ -0.00625 0.40786 -0.25262 0.55858 0.66603 61 9 C 1S 0.00272 -0.08026 0.06484 0.09034 0.00069 62 2S -0.13160 0.66460 -0.46789 -0.65183 0.06387 63 2PX 0.00038 0.00067 -0.03770 0.02594 -0.00066 64 2PY 0.02955 0.20294 -0.16088 -0.22439 -0.20773 65 2PZ -0.00213 0.06579 -0.06605 -0.09203 0.48657 66 3S 0.06657 0.33014 -0.51741 -0.72087 -0.11639 67 3PX 0.05736 0.00080 -0.01139 0.00690 -0.00025 68 3PY -0.26193 0.24192 -0.18215 -0.25385 -0.08098 69 3PZ 0.42179 0.05884 -0.07783 -0.10842 0.32220 70 4XX 0.39027 0.03922 -0.06447 -0.08959 -0.48770 71 4YY -0.23336 -0.33104 0.27447 0.38216 -0.17693 72 4ZZ -0.06023 -0.02678 -0.00565 -0.00788 0.63623 73 4XY 0.01368 -0.00142 -0.01761 0.01539 0.00121 74 4XZ 0.05675 -0.00065 0.01335 -0.00823 0.00016 75 4YZ 0.31427 -0.19622 0.19407 0.27046 0.04565 76 10 H 1S -0.00402 -0.18042 0.14900 0.22738 0.23264 77 2S 0.15489 -0.22302 0.20615 0.32556 0.14406 78 3PX 0.26624 -0.36095 0.27117 0.43319 0.26019 79 3PY 0.28838 0.20683 -0.15624 -0.24625 -0.15735 80 3PZ -0.23081 -0.12680 0.09470 0.16411 0.11206 81 11 H 1S -0.04585 -0.17096 0.15036 0.20947 -0.45061 82 2S -0.28519 -0.18519 0.23438 0.32654 -0.29053 83 3PX -0.06156 -0.00008 0.01025 -0.00721 -0.00020 84 3PY -0.15937 -0.02662 0.02308 0.03222 -0.06303 85 3PZ 0.01704 0.40793 -0.35748 -0.49804 0.66626 86 12 H 1S -0.01110 -0.18041 0.16776 0.21391 0.23262 87 2S 0.10238 -0.22301 0.24250 0.29947 0.14404 88 3PX -0.27586 0.36230 -0.32486 -0.39699 -0.26119 89 3PY 0.27527 0.20442 -0.18118 -0.22418 -0.15561 90 3PZ -0.30703 -0.12681 0.12520 0.14224 0.11205 91 13 S 1S 0.00000 0.01490 0.00000 0.00000 0.00017 92 2S 0.00000 -0.10626 0.00001 0.00000 -0.01028 93 2PX -0.00236 0.00000 -0.01968 0.01422 0.00000 94 2PY 0.01534 0.00000 0.01422 0.01968 0.00000 95 2PZ 0.00000 -0.01557 0.00000 0.00000 0.00329 96 3S 0.00001 0.41976 -0.00002 0.00001 -0.01083 97 3PX 0.01199 0.00000 0.07023 -0.05077 0.00000 98 3PY -0.07802 0.00000 -0.05075 -0.07023 0.00000 99 3PZ 0.00000 0.05147 -0.00001 0.00001 -0.02730 100 4S -0.00002 0.62401 -0.00005 0.00005 0.24265 101 4PX -0.03473 0.00001 0.11600 -0.08384 0.00001 102 4PY 0.22610 0.00001 -0.08383 -0.11598 0.00000 103 4PZ -0.00001 0.22994 -0.00002 0.00002 0.02620 104 5XX -0.01914 -0.21156 0.05037 0.07115 0.00852 105 5YY 0.01914 -0.21156 -0.05035 -0.07116 0.00851 106 5ZZ -0.00001 -0.27430 0.00001 -0.00001 -0.05218 107 5XY 0.00362 0.00000 -0.08216 0.05814 0.00000 108 5XZ 0.00007 0.00001 0.08292 -0.05993 0.00000 109 5YZ -0.00047 0.00000 -0.05992 -0.08291 -0.00001 101 102 103 104 105 V V V V V Eigenvalues -- 3.20244 3.20244 3.21842 3.22615 3.22615 1 1 C 1S 0.00092 -0.00043 0.00000 0.00008 -0.00008 2 2S -0.11075 0.05168 -0.00003 -0.04538 0.04733 3 2PX -0.07145 0.28961 -0.25021 0.31307 0.08496 4 2PY 0.26773 0.31562 -0.43004 0.29099 0.40392 5 2PZ 0.46784 -0.21831 0.00010 -0.30263 0.31571 6 3S 0.09016 -0.04209 0.00004 0.05391 -0.05630 7 3PX -0.13291 0.28153 -0.27587 0.16785 0.05997 8 3PY 0.27105 0.25082 -0.47410 0.17259 0.22403 9 3PZ 0.39399 -0.18385 0.00010 -0.25581 0.26687 10 4XX -0.04686 0.44050 -0.41656 0.50026 0.15226 11 4YY -0.53364 -0.16972 0.41654 -0.08199 -0.58875 12 4ZZ 0.64492 -0.30084 0.00004 -0.40791 0.42570 13 4XY -0.06282 0.30414 -0.27348 0.31407 0.11491 14 4XZ -0.02582 -0.18122 0.19121 -0.16900 -0.13070 15 4YZ -0.15535 -0.25965 0.32857 -0.25464 -0.26197 16 2 H 1S 0.05908 -0.43610 0.40895 -0.43341 -0.14057 17 2S 0.08653 -0.33835 0.37861 -0.32915 -0.10159 18 3PX -0.08772 0.52022 -0.48867 0.53843 0.19344 19 3PY -0.07350 0.29335 -0.25099 0.29676 0.10696 20 3PZ 0.03383 -0.20365 0.19636 -0.19980 -0.06257 21 3 H 1S -0.46614 0.21748 -0.00007 0.27793 -0.28999 22 2S -0.37186 0.17349 -0.00006 0.26125 -0.27258 23 3PX -0.03868 0.01263 0.01222 0.04114 -0.02009 24 3PY 0.01779 -0.01760 0.02100 0.00227 0.03688 25 3PZ 0.64698 -0.30185 0.00009 -0.43395 0.45278 26 4 H 1S 0.37243 0.23478 -0.40890 0.15896 0.42696 27 2S 0.31511 0.15095 -0.37856 0.11557 0.32447 28 3PX 0.01158 -0.01709 0.02334 -0.00296 -0.00801 29 3PY 0.53039 0.29727 -0.54881 0.24710 0.60469 30 3PZ 0.17787 0.10482 -0.19627 0.07102 0.19685 31 5 C 1S -0.00009 0.00101 0.00000 0.00003 0.00011 32 2S 0.01061 -0.12170 0.00005 -0.01832 -0.06300 33 2PX -0.24505 0.16731 -0.24747 -0.31388 -0.07097 34 2PY 0.38984 0.14231 0.43174 0.44682 -0.22308 35 2PZ -0.04485 0.51437 -0.00024 -0.12229 -0.41994 36 3S -0.00862 0.09913 -0.00002 0.02174 0.07484 37 3PX -0.21677 0.22244 -0.27280 -0.17480 -0.02524 38 3PY 0.32993 0.16726 0.47593 0.25768 -0.11867 39 3PZ -0.03776 0.43316 -0.00022 -0.10335 -0.35496 40 4XX 0.39473 -0.19314 0.41354 0.51003 0.09597 41 4YY -0.33925 -0.44507 -0.41343 -0.34119 0.48459 42 4ZZ -0.06165 0.70902 -0.00015 -0.16466 -0.56618 43 4XY -0.26979 0.16134 -0.27985 -0.33802 -0.04045 44 4XZ 0.17717 -0.03821 0.18912 0.20801 -0.03697 45 4YZ -0.29832 -0.05664 -0.32987 -0.34825 0.11465 46 6 H 1S -0.38947 0.20494 -0.40908 -0.44920 -0.07586 47 2S -0.28822 0.19723 -0.37871 -0.33873 -0.06218 48 3PX -0.45703 0.25953 -0.48717 -0.56468 -0.07727 49 3PY 0.25341 -0.17127 0.25428 0.31624 0.04294 50 3PZ -0.17977 0.10159 -0.19644 -0.20608 -0.03696 51 7 H 1S 0.34815 0.26944 0.40892 0.33835 -0.30503 52 2S 0.24976 0.24432 0.37856 0.25248 -0.23422 53 3PX 0.01511 -0.01412 0.02694 0.00961 -0.00851 54 3PY 0.46089 0.39654 0.54869 0.49864 -0.42179 55 3PZ 0.15938 0.13117 0.19624 0.15396 -0.14166 56 8 H 1S 0.04462 -0.51251 0.00016 0.11225 0.38573 57 2S 0.03558 -0.40883 0.00015 0.10552 0.36255 58 3PX 0.00131 0.04083 0.01206 -0.02707 -0.03707 59 3PY -0.01045 0.02253 -0.02107 0.01926 -0.03145 60 3PZ -0.06193 0.71132 -0.00023 -0.17526 -0.60224 61 9 C 1S -0.00083 -0.00058 0.00000 -0.00011 -0.00003 62 2S 0.10014 0.07008 0.00001 0.06368 0.01562 63 2PX -0.26430 0.37900 0.49734 -0.13552 0.54993 64 2PY 0.17842 0.12296 -0.00165 -0.17400 -0.04459 65 2PZ -0.42294 -0.29590 0.00002 0.42474 0.10413 66 3S -0.08154 -0.05707 0.00000 -0.07571 -0.01855 67 3PX -0.22614 0.32480 0.54835 -0.07737 0.31409 68 3PY 0.22786 0.15782 -0.00182 -0.08156 -0.02110 69 3PZ -0.35620 -0.24921 0.00002 0.35903 0.08803 70 4XX 0.41223 0.29191 0.00314 -0.42434 -0.10040 71 4YY 0.11252 0.07519 -0.00319 -0.16277 -0.04357 72 4ZZ -0.58301 -0.40786 0.00005 0.57260 0.14042 73 4XY -0.29017 0.41227 0.55308 -0.14665 0.60206 74 4XZ 0.19954 -0.28559 -0.38003 0.10075 -0.41023 75 4YZ -0.05108 -0.03434 0.00124 0.02489 0.00753 76 10 H 1S -0.40737 0.16704 0.40879 0.09488 0.44559 77 2S -0.33645 0.09435 0.37847 0.07650 0.33581 78 3PX -0.49923 0.16416 0.46153 0.09901 0.55036 79 3PY 0.28287 -0.11807 -0.29758 -0.06013 -0.33231 80 3PZ -0.19333 0.07258 0.19623 0.04567 0.20425 81 11 H 1S 0.42141 0.29482 -0.00003 -0.39010 -0.09565 82 2S 0.33619 0.23521 -0.00003 -0.36670 -0.08993 83 3PX 0.00570 -0.00791 -0.02428 -0.00763 0.03050 84 3PY 0.03831 0.02684 0.00008 -0.04831 -0.01195 85 3PZ -0.58489 -0.40919 0.00004 0.60909 0.14936 86 12 H 1S 0.01730 -0.43993 -0.40877 0.29035 -0.35114 87 2S -0.02667 -0.34839 -0.37846 0.22327 -0.26231 88 3PX 0.01680 0.52725 0.46347 -0.34386 0.44386 89 3PY -0.01408 0.30270 0.29451 -0.20484 0.26385 90 3PZ 0.00192 -0.20650 -0.19624 0.13504 -0.15996 91 13 S 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 0.00022 -0.00032 0.00000 -0.00057 0.00236 94 2PY -0.00032 -0.00022 0.00000 0.00236 0.00057 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00001 -0.00004 -0.00002 97 3PX 0.00184 -0.00265 0.00000 0.00411 -0.01700 98 3PY -0.00265 -0.00184 0.00000 -0.01699 -0.00410 99 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 100 4S 0.00002 0.00003 0.00001 0.00004 -0.00001 101 4PX 0.02034 -0.02927 0.00001 -0.02883 0.11928 102 4PY -0.02928 -0.02035 0.00002 0.11930 0.02884 103 4PZ 0.00000 0.00000 0.00001 0.00002 0.00000 104 5XX -0.02928 -0.02077 -0.00001 -0.03316 -0.00836 105 5YY 0.02928 0.02078 0.00000 0.03317 0.00837 106 5ZZ 0.00000 -0.00001 0.00000 0.00001 0.00001 107 5XY 0.02399 -0.03381 0.00001 0.00966 -0.03829 108 5XZ -0.01785 0.02569 -0.00001 -0.00257 0.01061 109 5YZ 0.02568 0.01784 0.00000 0.01061 0.00257 106 107 108 109 V V V V Eigenvalues -- 3.70238 4.20641 4.23994 4.23994 1 1 C 1S -0.06692 0.27670 -0.38542 0.12604 2 2S 0.33329 -1.47906 2.05950 -0.67349 3 2PX -0.04600 0.08238 -0.06572 0.03220 4 2PY 0.02676 -0.04793 0.04550 0.00352 5 2PZ -0.02020 0.03895 -0.04144 0.01355 6 3S 0.12777 -1.73190 1.90123 -0.62182 7 3PX 0.00152 0.31257 -0.28243 -0.02451 8 3PY -0.00088 -0.18180 0.08489 -0.22871 9 3PZ -0.06087 0.12311 -0.00928 0.00304 10 4XX -0.18904 1.05256 -1.49894 0.48959 11 4YY -0.31235 1.14563 -1.62099 0.53071 12 4ZZ -0.33186 1.17364 -1.63058 0.53324 13 4XY -0.12518 0.09448 -0.12439 0.04029 14 4XZ 0.13045 -0.07227 0.11512 -0.03760 15 4YZ -0.07590 0.04205 -0.06694 0.02196 16 2 H 1S 0.09642 -0.13641 0.21704 -0.04803 17 2S -0.04956 0.17084 -0.17547 0.22048 18 3PX -0.06780 0.15580 -0.22923 0.04080 19 3PY -0.05087 0.09144 -0.15632 0.06810 20 3PZ 0.04111 -0.06549 0.09281 -0.01854 21 3 H 1S 0.11360 -0.13457 0.18106 -0.05921 22 2S -0.02128 0.10851 -0.33263 0.10879 23 3PX 0.01185 0.00363 0.05602 0.00164 24 3PY -0.00690 -0.00210 -0.01905 0.04053 25 3PZ -0.09961 0.20834 -0.26105 0.08537 26 4 H 1S 0.09643 -0.13641 0.20349 -0.08949 27 2S -0.04955 0.17087 -0.27181 -0.07421 28 3PX 0.01071 -0.00249 0.04129 0.01814 29 3PY 0.08410 -0.18064 0.26396 -0.10763 30 3PZ 0.04110 -0.06546 0.08580 -0.03986 31 5 C 1S -0.06692 0.27667 0.30187 0.27079 32 2S 0.33330 -1.47890 -1.61306 -1.44692 33 2PX 0.04618 -0.08268 -0.04744 -0.05607 34 2PY 0.02646 -0.04737 -0.04275 -0.01476 35 2PZ -0.02020 0.03895 0.03246 0.02911 36 3S 0.12781 -1.73177 -1.48914 -1.33583 37 3PX -0.00151 -0.31375 -0.26828 -0.09309 38 3PY -0.00087 -0.17972 0.01630 -0.24291 39 3PZ -0.06087 0.12311 0.00727 0.00656 40 4XX -0.18763 1.05137 1.17316 1.05158 41 4YY -0.31379 1.14657 1.27048 1.14040 42 4ZZ -0.33187 1.17352 1.27713 1.14560 43 4XY 0.12423 -0.09375 -0.09684 -0.08637 44 4XZ -0.13097 0.07254 0.09054 0.08116 45 4YZ -0.07504 0.04156 0.05181 0.04656 46 6 H 1S 0.09643 -0.13639 -0.17925 -0.13150 47 2S -0.04956 0.17082 0.07165 0.27253 48 3PX 0.06746 -0.15517 -0.19256 -0.12896 49 3PY -0.05132 0.09244 0.11685 0.12621 50 3PZ 0.04111 -0.06549 -0.07746 -0.05441 51 7 H 1S 0.09643 -0.13639 -0.15012 -0.16396 52 2S -0.04955 0.17085 0.27866 0.04173 53 3PX -0.01017 0.00130 0.04379 -0.00130 54 3PY 0.08417 -0.18063 -0.19844 -0.20495 55 3PZ 0.04110 -0.06544 -0.06243 -0.07107 56 8 H 1S 0.11361 -0.13456 -0.14183 -0.12721 57 2S -0.02129 0.10848 0.26053 0.23369 58 3PX -0.01190 -0.00365 0.05193 0.02139 59 3PY -0.00684 -0.00206 0.00076 0.04464 60 3PZ -0.09961 0.20833 0.20447 0.18341 61 9 C 1S -0.06692 0.27670 0.08358 -0.39680 62 2S 0.33330 -1.47906 -0.44659 2.12029 63 2PX -0.00018 0.00032 0.01986 0.00390 64 2PY -0.05321 0.09530 0.01721 -0.08204 65 2PZ -0.02020 0.03895 0.00899 -0.04266 66 3S 0.12778 -1.73188 -0.41230 1.95741 67 3PX 0.00001 0.00122 -0.21601 -0.04651 68 3PY 0.00175 0.36158 0.06293 -0.29517 69 3PZ -0.06086 0.12312 0.00202 -0.00954 70 4XX -0.37542 1.19322 0.36512 -1.73350 71 4YY -0.12599 1.00496 0.31143 -1.47857 72 4ZZ -0.33186 1.17364 0.35359 -1.67872 73 4XY 0.00096 -0.00072 -0.00094 0.00082 74 4XZ 0.00050 -0.00028 -0.00002 0.00047 75 4YZ 0.15093 -0.08362 -0.02888 0.13711 76 10 H 1S 0.09643 -0.13641 -0.06693 0.21198 77 2S -0.04955 0.17088 -0.10319 -0.26217 78 3PX 0.07797 -0.15709 -0.05627 0.25620 79 3PY -0.03328 0.08920 0.05908 -0.10488 80 3PZ 0.04110 -0.06547 -0.03034 0.08962 81 11 H 1S 0.11360 -0.13457 -0.03926 0.18640 82 2S -0.02129 0.10848 0.07212 -0.34248 83 3PX 0.00004 0.00002 0.03687 0.00797 84 3PY 0.01373 0.00419 -0.01270 0.05971 85 3PZ -0.09961 0.20835 0.05661 -0.26875 86 12 H 1S 0.09643 -0.13641 -0.02426 0.22097 87 2S -0.04955 0.17086 0.20018 -0.19829 88 3PX -0.07819 0.15768 0.05177 -0.25791 89 3PY -0.03277 0.08816 -0.01210 -0.11809 90 3PZ 0.04111 -0.06548 -0.00839 0.09425 91 13 S 1S 0.15779 0.03932 0.00000 0.00000 92 2S -0.74377 -0.25693 -0.00001 -0.00001 93 2PX 0.00000 0.00000 -0.00274 -0.00059 94 2PY 0.00000 0.00000 0.00058 -0.00273 95 2PZ 0.01620 0.00933 0.00000 0.00000 96 3S 5.97262 1.49826 0.00010 0.00006 97 3PX 0.00001 0.00001 -0.10455 -0.02238 98 3PY 0.00000 0.00000 0.02238 -0.10455 99 3PZ -0.09336 0.00208 0.00000 0.00000 100 4S -0.12920 2.05419 0.00010 0.00010 101 4PX 0.00001 0.00002 -0.30103 -0.06445 102 4PY 0.00001 0.00002 0.06443 -0.30103 103 4PZ 0.13254 0.81789 0.00004 0.00005 104 5XX -2.62442 -0.77957 -0.00152 0.00716 105 5YY -2.62441 -0.77957 0.00142 -0.00722 106 5ZZ -2.58808 -0.81819 -0.00005 -0.00003 107 5XY -0.00001 0.00000 0.00829 0.00169 108 5XZ 0.00000 0.00000 0.00922 0.00198 109 5YZ 0.00000 0.00000 -0.00197 0.00922 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05303 2 2S -0.05811 0.31052 3 2PX -0.01130 0.02208 0.36196 4 2PY 0.00658 -0.01284 0.04094 0.40852 5 2PZ -0.00568 0.01243 -0.03940 0.02292 0.41096 6 3S -0.19492 0.31287 0.00029 -0.00017 -0.00636 7 3PX 0.00835 -0.00891 0.16800 0.02764 -0.02123 8 3PY -0.00486 0.00518 0.02763 0.19944 0.01235 9 3PZ 0.00175 -0.00033 -0.02474 0.01439 0.19437 10 4XX -0.01518 -0.00686 -0.00286 0.01233 -0.00906 11 4YY -0.01476 -0.00681 0.00040 -0.01090 -0.01085 12 4ZZ -0.01472 -0.00688 -0.00390 0.00227 0.01672 13 4XY 0.00042 0.00004 0.01577 -0.00217 -0.00181 14 4XZ -0.00030 -0.00021 -0.01214 -0.00222 -0.00624 15 4YZ 0.00017 0.00012 -0.00222 -0.01465 0.00363 16 2 H 1S -0.05858 0.11372 0.21737 0.12859 -0.08865 17 2S -0.01234 0.03316 0.15181 0.08180 -0.05714 18 3PX 0.00475 -0.00870 -0.00459 -0.00577 0.00390 19 3PY 0.00287 -0.00510 -0.00453 0.00453 0.00202 20 3PZ -0.00194 0.00355 0.00323 0.00191 0.00563 21 3 H 1S -0.05860 0.11468 -0.02855 0.01663 0.26534 22 2S -0.01055 0.03019 -0.00890 0.00519 0.19265 23 3PX -0.00059 0.00100 0.00646 0.00031 -0.00065 24 3PY 0.00035 -0.00058 0.00031 0.00681 0.00038 25 3PZ 0.00573 -0.01053 0.00064 -0.00038 -0.00814 26 4 H 1S -0.05858 0.11372 -0.00435 -0.25253 -0.08861 27 2S -0.01234 0.03316 0.00390 -0.17241 -0.05712 28 3PX -0.00015 0.00013 0.00673 0.00190 0.00017 29 3PY -0.00554 0.01009 0.00066 -0.00679 -0.00439 30 3PZ -0.00194 0.00355 -0.00006 -0.00375 0.00563 31 5 C 1S -0.00162 0.00325 -0.01049 -0.00270 0.00350 32 2S 0.00325 -0.00582 0.01812 0.00556 -0.00474 33 2PX 0.01047 -0.01808 0.06465 -0.00263 0.00188 34 2PY -0.00277 0.00568 0.00219 -0.00118 -0.01046 35 2PZ 0.00350 -0.00474 -0.00195 -0.01045 -0.00474 36 3S 0.00188 -0.00693 0.06585 0.01982 -0.03447 37 3PX 0.00398 -0.00703 0.04098 -0.00320 -0.00354 38 3PY -0.00388 0.00467 0.01743 -0.00378 -0.02023 39 3PZ 0.00242 -0.00254 -0.01603 -0.01719 -0.00392 40 4XX -0.00102 0.00153 -0.00593 0.00187 -0.00174 41 4YY -0.00017 0.00017 0.00170 -0.00070 0.00033 42 4ZZ 0.00042 -0.00086 0.00294 -0.00126 0.00209 43 4XY 0.00062 -0.00123 0.00434 0.00005 -0.00005 44 4XZ -0.00066 0.00137 -0.00386 0.00027 -0.00025 45 4YZ 0.00006 -0.00002 -0.00192 0.00057 -0.00059 46 6 H 1S -0.00726 0.01256 -0.03819 0.00763 -0.00759 47 2S -0.00528 0.01071 -0.05122 0.00448 -0.00610 48 3PX 0.00018 -0.00014 0.00066 -0.00013 0.00005 49 3PY 0.00011 -0.00014 0.00093 -0.00025 0.00026 50 3PZ -0.00005 0.00012 -0.00077 0.00030 -0.00043 51 7 H 1S 0.00184 -0.00397 0.00857 0.00267 0.00341 52 2S -0.00143 0.00079 0.00750 -0.00966 -0.00316 53 3PX -0.00005 -0.00007 0.00089 -0.00058 -0.00012 54 3PY 0.00002 -0.00012 0.00040 0.00024 -0.00010 55 3PZ 0.00005 -0.00016 0.00053 -0.00007 -0.00001 56 8 H 1S 0.00440 -0.00721 0.01587 -0.00660 0.00103 57 2S 0.00231 -0.00545 0.01923 -0.00494 0.01941 58 3PX -0.00018 0.00015 0.00054 0.00004 0.00073 59 3PY -0.00003 0.00016 -0.00041 0.00024 -0.00021 60 3PZ -0.00008 0.00020 -0.00068 -0.00018 0.00037 61 9 C 1S -0.00162 0.00325 -0.00284 0.01045 0.00350 62 2S 0.00325 -0.00582 0.00412 -0.01850 -0.00474 63 2PX 0.00758 -0.01388 0.01509 -0.02599 0.01002 64 2PY -0.00773 0.01292 -0.03081 0.04838 0.00353 65 2PZ 0.00350 -0.00474 0.00812 0.00686 -0.00475 66 3S 0.00188 -0.00694 0.01532 -0.06704 -0.03446 67 3PX 0.00534 -0.00753 0.00103 -0.00527 0.01583 68 3PY -0.00154 0.00380 -0.02590 0.03616 0.01307 69 3PZ 0.00242 -0.00253 0.00702 0.02244 -0.00393 70 4XX -0.00084 0.00141 -0.00158 0.00300 -0.00014 71 4YY -0.00035 0.00028 -0.00153 0.00009 -0.00128 72 4ZZ 0.00042 -0.00086 0.00255 -0.00193 0.00209 73 4XY 0.00074 -0.00131 0.00405 -0.00460 0.00100 74 4XZ -0.00038 0.00069 0.00020 0.00039 0.00039 75 4YZ 0.00054 -0.00119 0.00258 -0.00349 0.00051 76 10 H 1S -0.00726 0.01256 -0.02551 0.02943 -0.00759 77 2S -0.00528 0.01072 -0.02921 0.04232 -0.00611 78 3PX -0.00001 0.00005 -0.00038 0.00035 -0.00020 79 3PY -0.00021 0.00020 -0.00071 0.00078 -0.00017 80 3PZ -0.00005 0.00012 -0.00064 0.00052 -0.00043 81 11 H 1S 0.00440 -0.00721 0.01359 -0.01054 0.00102 82 2S 0.00231 -0.00545 0.01381 -0.01428 0.01941 83 3PX -0.00006 -0.00006 0.00047 -0.00045 0.00054 84 3PY 0.00017 -0.00020 0.00000 0.00030 -0.00053 85 3PZ -0.00008 0.00020 -0.00018 0.00068 0.00037 86 12 H 1S 0.00184 -0.00396 0.00191 -0.00877 0.00341 87 2S -0.00143 0.00079 0.01210 -0.00175 -0.00316 88 3PX -0.00004 0.00007 0.00048 0.00016 0.00002 89 3PY 0.00004 0.00012 -0.00081 0.00065 0.00016 90 3PZ 0.00005 -0.00016 0.00032 -0.00043 -0.00001 91 13 S 1S -0.00045 0.00044 -0.01085 0.00631 -0.00398 92 2S 0.00208 -0.00171 0.04880 -0.02839 0.01521 93 2PX 0.01834 -0.03068 0.09352 -0.05840 0.05296 94 2PY -0.01067 0.01785 -0.05841 0.02710 -0.03081 95 2PZ 0.01201 -0.02426 0.05936 -0.03453 0.03283 96 3S 0.00214 -0.01583 -0.09350 0.05439 -0.03741 97 3PX -0.04156 0.07791 -0.24757 0.14960 -0.13417 98 3PY 0.02418 -0.04533 0.14961 -0.07743 0.07805 99 3PZ -0.02890 0.06173 -0.15469 0.08998 -0.09410 100 4S 0.03715 -0.05110 -0.04251 0.02474 0.06013 101 4PX 0.00696 -0.00950 -0.03722 0.03855 -0.04157 102 4PY -0.00405 0.00553 0.03855 0.00662 0.02418 103 4PZ 0.00164 0.00839 -0.06822 0.03969 -0.03402 104 5XX -0.00638 0.01130 0.00659 0.02554 -0.01963 105 5YY 0.00149 -0.00366 -0.00148 -0.02852 -0.00335 106 5ZZ 0.00040 -0.00134 -0.00613 0.00357 0.01718 107 5XY 0.00799 -0.01519 0.02612 0.00409 0.01653 108 5XZ -0.00772 0.01451 -0.02822 0.01894 0.00435 109 5YZ 0.00449 -0.00844 0.01894 -0.00668 -0.00253 6 7 8 9 10 6 3S 0.34363 7 3PX -0.02517 0.08226 8 3PY 0.01464 0.01520 0.09956 9 3PZ -0.01297 -0.01144 0.00665 0.09424 10 4XX -0.00508 -0.00057 0.00546 -0.00377 0.00111 11 4YY -0.00592 0.00049 -0.00542 -0.00497 0.00013 12 4ZZ -0.00632 -0.00155 0.00090 0.00778 -0.00013 13 4XY -0.00085 0.00707 -0.00074 -0.00122 -0.00021 14 4XZ 0.00100 -0.00554 -0.00141 -0.00293 0.00019 15 4YZ -0.00058 -0.00141 -0.00714 0.00171 -0.00048 16 2 H 1S 0.11240 0.09687 0.07036 -0.04596 0.00196 17 2S 0.02849 0.06998 0.04290 -0.02807 0.00216 18 3PX -0.00919 -0.00171 -0.00322 0.00202 -0.00006 19 3PY -0.00491 -0.00172 0.00194 0.00117 0.00022 20 3PZ 0.00326 0.00128 0.00113 0.00253 -0.00016 21 3 H 1S 0.10748 -0.02180 0.01270 0.12276 -0.00777 22 2S 0.02107 -0.00659 0.00384 0.08822 -0.00573 23 3PX 0.00079 0.00291 0.00034 -0.00048 -0.00009 24 3PY -0.00046 0.00034 0.00330 0.00028 0.00023 25 3PZ -0.01059 0.00101 -0.00059 -0.00365 0.00034 26 4 H 1S 0.11240 -0.01329 -0.11900 -0.04595 -0.00783 27 2S 0.02849 -0.00271 -0.08205 -0.02806 -0.00499 28 3PX -0.00027 0.00317 0.00106 -0.00002 -0.00004 29 3PY 0.01042 -0.00044 -0.00294 -0.00234 -0.00028 30 3PZ 0.00326 -0.00035 -0.00167 0.00254 -0.00033 31 5 C 1S 0.00188 -0.00400 -0.00386 0.00242 -0.00103 32 2S -0.00693 0.00706 0.00462 -0.00254 0.00155 33 2PX -0.06572 0.04089 -0.01773 0.01592 0.00599 34 2PY 0.02025 0.00290 -0.00369 -0.01730 0.00183 35 2PZ -0.03447 0.00341 -0.02025 -0.00392 -0.00174 36 3S -0.00529 0.02661 0.01295 -0.01595 0.00267 37 3PX -0.02652 0.02142 -0.00827 0.00510 0.00269 38 3PY 0.01313 0.00811 -0.00223 -0.01642 0.00080 39 3PZ -0.01595 -0.00521 -0.01638 -0.00280 -0.00075 40 4XX 0.00263 -0.00266 0.00081 -0.00074 0.00036 41 4YY 0.00045 0.00072 0.00019 0.00046 -0.00010 42 4ZZ -0.00269 0.00171 -0.00135 0.00078 -0.00021 43 4XY -0.00362 0.00278 -0.00078 0.00058 0.00029 44 4XZ 0.00283 -0.00228 0.00054 -0.00058 -0.00020 45 4YZ -0.00060 -0.00100 0.00026 0.00025 0.00000 46 6 H 1S 0.04862 -0.02470 0.01497 -0.01449 -0.00138 47 2S 0.03893 -0.02961 0.00943 -0.01021 -0.00095 48 3PX 0.00071 0.00015 0.00024 -0.00031 0.00002 49 3PY -0.00066 0.00062 -0.00045 0.00013 0.00005 50 3PZ 0.00022 -0.00041 0.00009 -0.00040 -0.00004 51 7 H 1S -0.00689 0.00150 0.00720 0.00899 -0.00036 52 2S -0.00056 0.00177 -0.00042 0.00290 -0.00097 53 3PX -0.00089 0.00055 -0.00054 0.00024 0.00010 54 3PY 0.00003 0.00003 0.00040 0.00012 0.00004 55 3PZ -0.00071 0.00028 -0.00016 0.00007 -0.00005 56 8 H 1S -0.02887 0.01021 -0.01268 -0.00092 -0.00070 57 2S -0.02293 0.01164 -0.00891 0.00712 -0.00191 58 3PX -0.00071 0.00044 -0.00026 0.00063 0.00010 59 3PY 0.00036 -0.00014 0.00005 -0.00027 0.00005 60 3PZ 0.00085 -0.00037 0.00016 0.00019 -0.00004 61 9 C 1S 0.00187 0.00137 0.00538 0.00242 0.00009 62 2S -0.00693 -0.00053 -0.00842 -0.00254 -0.00041 63 2PX -0.05009 0.01358 -0.01263 0.02291 -0.00151 64 2PY 0.04711 -0.03325 0.02362 -0.00529 0.00265 65 2PZ -0.03446 0.01928 0.00705 -0.00393 -0.00023 66 3S -0.00528 0.00189 -0.02953 -0.01594 -0.00173 67 3PX -0.02452 0.00361 -0.00200 0.01679 -0.00078 68 3PY 0.01656 -0.01839 0.01557 0.00368 0.00182 69 3PZ -0.01594 0.01166 0.01263 -0.00281 0.00060 70 4XX 0.00368 -0.00188 0.00144 -0.00026 0.00018 71 4YY -0.00060 0.00005 -0.00025 -0.00001 0.00013 72 4ZZ -0.00269 0.00202 -0.00082 0.00078 -0.00027 73 4XY -0.00294 0.00214 -0.00235 0.00089 -0.00012 74 4XZ 0.00192 -0.00016 0.00020 -0.00050 0.00003 75 4YZ -0.00216 0.00174 -0.00186 0.00038 -0.00025 76 10 H 1S 0.04862 -0.02522 0.01407 -0.01449 0.00190 77 2S 0.03893 -0.02284 0.02108 -0.01021 0.00204 78 3PX 0.00092 -0.00067 0.00015 -0.00027 0.00004 79 3PY -0.00029 -0.00022 0.00038 0.00021 0.00004 80 3PZ 0.00022 -0.00028 0.00031 -0.00040 0.00003 81 11 H 1S -0.02887 0.01607 -0.00261 -0.00092 -0.00109 82 2S -0.02293 0.01350 -0.00571 0.00712 -0.00195 83 3PX -0.00067 0.00031 -0.00020 0.00055 -0.00003 84 3PY 0.00044 -0.00033 0.00017 -0.00041 0.00002 85 3PZ 0.00085 -0.00032 0.00024 0.00019 0.00002 86 12 H 1S -0.00689 -0.00552 -0.00487 0.00898 0.00014 87 2S -0.00056 0.00124 -0.00133 0.00290 0.00054 88 3PX -0.00046 0.00066 0.00009 0.00001 -0.00002 89 3PY 0.00076 -0.00048 0.00030 -0.00027 0.00006 90 3PZ -0.00071 0.00028 -0.00016 0.00007 -0.00001 91 13 S 1S -0.00772 0.00202 -0.00117 -0.00085 0.00086 92 2S 0.03186 -0.00462 0.00269 0.00276 -0.00382 93 2PX -0.05550 0.04649 -0.03039 0.02418 -0.00253 94 2PY 0.03228 -0.03039 0.01193 -0.01407 0.00515 95 2PZ -0.02984 0.02773 -0.01614 0.00835 -0.00617 96 3S -0.06039 -0.00338 0.00197 -0.00990 0.00552 97 3PX 0.11577 -0.12033 0.07640 -0.06132 0.00353 98 3PY -0.06734 0.07640 -0.03344 0.03568 -0.01039 99 3PZ 0.07021 -0.07034 0.04094 -0.02605 0.01346 100 4S -0.08510 0.00264 -0.00153 0.03119 0.00030 101 4PX -0.00681 -0.01598 0.01811 -0.01720 0.00172 102 4PY 0.00396 0.01811 0.00461 0.01000 -0.00194 103 4PZ 0.01066 -0.02979 0.01734 -0.00790 0.00581 104 5XX 0.01703 0.00216 0.01363 -0.01048 0.00129 105 5YY -0.00472 -0.00135 -0.01411 -0.00058 -0.00088 106 5ZZ -0.00475 -0.00192 0.00112 0.00855 -0.00010 107 5XY -0.02208 0.01383 0.00173 0.01006 0.00015 108 5XZ 0.01905 -0.01425 0.01052 0.00245 -0.00004 109 5YZ -0.01108 0.01052 -0.00228 -0.00143 -0.00081 11 12 13 14 15 11 4YY 0.00096 12 4ZZ -0.00027 0.00117 13 4XY 0.00006 -0.00014 0.00079 14 4XZ 0.00010 -0.00005 -0.00051 0.00069 15 4YZ 0.00030 0.00003 0.00006 -0.00006 0.00063 16 2 H 1S -0.00299 -0.00695 0.00813 -0.00604 -0.00584 17 2S -0.00129 -0.00405 0.00610 -0.00462 -0.00347 18 3PX 0.00021 0.00033 -0.00011 0.00007 0.00028 19 3PY -0.00008 0.00023 -0.00023 0.00011 -0.00014 20 3PZ -0.00026 0.00015 0.00012 -0.00021 -0.00002 21 3 H 1S -0.00938 0.00909 -0.00164 -0.00324 0.00188 22 2S -0.00601 0.00849 -0.00028 -0.00218 0.00127 23 3PX -0.00001 -0.00006 0.00029 -0.00019 -0.00004 24 3PY -0.00017 0.00003 -0.00005 -0.00004 -0.00023 25 3PZ 0.00041 -0.00011 0.00007 0.00011 -0.00006 26 4 H 1S 0.00680 -0.00695 0.00170 0.00209 0.00814 27 2S 0.00586 -0.00405 0.00141 0.00073 0.00573 28 3PX -0.00002 -0.00004 0.00027 -0.00025 -0.00007 29 3PY 0.00008 -0.00040 0.00007 0.00010 0.00018 30 3PZ -0.00010 0.00015 0.00002 -0.00009 0.00019 31 5 C 1S -0.00016 0.00042 -0.00062 0.00066 0.00006 32 2S 0.00015 -0.00086 0.00122 -0.00137 -0.00001 33 2PX -0.00176 -0.00295 0.00428 -0.00385 0.00195 34 2PY -0.00069 -0.00124 -0.00010 -0.00024 0.00056 35 2PZ 0.00032 0.00209 0.00007 0.00025 -0.00059 36 3S 0.00041 -0.00269 0.00361 -0.00283 -0.00059 37 3PX -0.00075 -0.00172 0.00276 -0.00227 0.00102 38 3PY 0.00019 -0.00134 0.00075 -0.00052 0.00025 39 3PZ 0.00047 0.00078 -0.00057 0.00058 0.00025 40 4XX -0.00010 -0.00021 -0.00029 0.00019 0.00000 41 4YY 0.00015 -0.00011 0.00001 -0.00012 0.00005 42 4ZZ -0.00011 0.00030 0.00018 -0.00001 -0.00002 43 4XY -0.00001 -0.00018 0.00020 -0.00025 0.00008 44 4XZ 0.00013 0.00001 -0.00025 0.00007 -0.00003 45 4YZ 0.00005 -0.00002 -0.00008 0.00003 -0.00002 46 6 H 1S 0.00063 0.00029 -0.00237 0.00179 -0.00080 47 2S 0.00033 0.00038 -0.00272 0.00220 -0.00054 48 3PX 0.00001 -0.00003 0.00003 -0.00004 0.00001 49 3PY -0.00004 -0.00002 0.00005 -0.00004 0.00003 50 3PZ 0.00001 0.00004 -0.00004 0.00005 -0.00004 51 7 H 1S 0.00077 -0.00026 0.00048 -0.00065 -0.00012 52 2S 0.00125 -0.00056 0.00022 -0.00049 0.00026 53 3PX -0.00003 -0.00005 0.00008 -0.00004 0.00005 54 3PY 0.00001 -0.00003 0.00004 -0.00003 0.00000 55 3PZ 0.00003 0.00003 0.00002 -0.00002 -0.00002 56 8 H 1S -0.00011 0.00146 0.00112 -0.00053 -0.00034 57 2S -0.00080 0.00278 0.00118 -0.00013 -0.00051 58 3PX -0.00004 -0.00005 0.00004 -0.00008 0.00005 59 3PY -0.00002 -0.00003 -0.00002 0.00000 0.00001 60 3PZ -0.00001 0.00001 -0.00004 0.00005 0.00001 61 9 C 1S -0.00127 0.00043 0.00011 0.00028 -0.00060 62 2S 0.00211 -0.00086 -0.00007 -0.00067 0.00120 63 2PX 0.00261 -0.00038 0.00032 -0.00125 0.00124 64 2PY -0.00689 0.00318 0.00208 0.00343 -0.00204 65 2PZ -0.00118 0.00209 0.00106 0.00064 0.00008 66 3S 0.00480 -0.00269 0.00072 -0.00089 0.00275 67 3PX 0.00088 0.00032 -0.00022 -0.00058 0.00044 68 3PY -0.00399 0.00216 0.00021 0.00198 -0.00144 69 3PZ -0.00087 0.00078 0.00031 0.00007 -0.00062 70 4XX -0.00028 0.00001 0.00004 0.00009 -0.00011 71 4YY 0.00029 -0.00032 -0.00029 -0.00010 0.00002 72 4ZZ -0.00004 0.00030 0.00014 0.00001 0.00002 73 4XY 0.00015 -0.00004 0.00023 -0.00020 0.00021 74 4XZ -0.00011 0.00002 0.00003 0.00000 -0.00001 75 4YZ 0.00029 0.00000 -0.00002 -0.00006 0.00005 76 10 H 1S -0.00266 0.00029 -0.00021 0.00158 -0.00116 77 2S -0.00266 0.00039 -0.00075 0.00155 -0.00165 78 3PX -0.00004 0.00000 0.00002 0.00003 -0.00001 79 3PY -0.00007 0.00003 0.00000 0.00005 -0.00003 80 3PZ -0.00006 0.00004 0.00000 0.00006 -0.00002 81 11 H 1S 0.00028 0.00146 0.00087 0.00003 0.00063 82 2S -0.00076 0.00278 0.00115 0.00038 0.00037 83 3PX 0.00003 0.00000 0.00002 -0.00004 0.00003 84 3PY -0.00009 0.00006 0.00007 0.00008 -0.00004 85 3PZ -0.00007 0.00001 -0.00001 0.00001 -0.00005 86 12 H 1S 0.00027 -0.00026 0.00081 -0.00021 0.00063 87 2S -0.00026 -0.00056 0.00122 -0.00046 0.00030 88 3PX 0.00001 0.00000 -0.00001 -0.00002 -0.00002 89 3PY -0.00014 0.00006 0.00002 0.00006 -0.00002 90 3PZ -0.00001 0.00003 0.00005 0.00001 0.00003 91 13 S 1S 0.00003 0.00064 -0.00084 0.00131 -0.00076 92 2S 0.00036 -0.00246 0.00424 -0.00607 0.00353 93 2PX -0.00028 0.00035 0.00658 -0.00606 0.00450 94 2PY -0.00351 -0.00020 -0.00142 0.00450 -0.00094 95 2PZ -0.00146 0.00581 0.00479 0.00084 -0.00049 96 3S -0.00251 0.00370 -0.00816 0.01213 -0.00706 97 3PX -0.00064 -0.00182 -0.01398 0.01276 -0.00885 98 3PY 0.00871 0.00106 0.00265 -0.00885 0.00270 99 3PZ 0.00360 -0.01534 -0.01001 -0.00231 0.00134 100 4S -0.00270 0.00684 -0.00305 0.00417 -0.00242 101 4PX 0.00059 -0.00058 -0.00224 0.00222 -0.00220 102 4PY 0.00059 0.00034 0.00069 -0.00221 -0.00029 103 4PZ 0.00160 -0.00585 -0.00428 -0.00108 0.00063 104 5XX -0.00078 -0.00088 0.00024 0.00029 -0.00113 105 5YY 0.00139 -0.00042 -0.00004 -0.00004 0.00098 106 5ZZ -0.00038 0.00063 -0.00029 -0.00041 0.00024 107 5XY -0.00014 0.00047 0.00125 -0.00145 0.00021 108 5XZ -0.00069 0.00037 -0.00163 0.00111 -0.00083 109 5YZ 0.00123 -0.00022 0.00041 -0.00083 0.00016 16 17 18 19 20 16 2 H 1S 0.20877 17 2S 0.12716 0.08513 18 3PX -0.00785 -0.00393 0.00042 19 3PY -0.00332 -0.00169 0.00014 0.00020 20 3PZ 0.00244 0.00128 -0.00010 -0.00005 0.00016 21 3 H 1S -0.02120 -0.02915 -0.00060 -0.00026 0.00474 22 2S -0.03115 -0.02513 0.00107 0.00044 0.00297 23 3PX 0.00394 0.00263 -0.00009 -0.00009 0.00006 24 3PY 0.00185 0.00124 -0.00008 0.00009 0.00002 25 3PZ -0.00195 0.00013 0.00022 0.00012 -0.00022 26 4 H 1S -0.01687 -0.02464 -0.00046 -0.00495 -0.00095 27 2S -0.02464 -0.01931 0.00094 -0.00275 -0.00105 28 3PX 0.00408 0.00285 -0.00009 -0.00006 0.00007 29 3PY 0.00284 0.00055 -0.00024 -0.00026 0.00003 30 3PZ -0.00095 -0.00105 0.00001 -0.00008 0.00010 31 5 C 1S -0.00726 -0.00528 -0.00018 0.00011 -0.00005 32 2S 0.01256 0.01071 0.00014 -0.00014 0.00012 33 2PX 0.03823 0.05124 0.00065 -0.00094 0.00077 34 2PY 0.00737 0.00413 0.00012 -0.00024 0.00029 35 2PZ -0.00759 -0.00611 -0.00005 0.00026 -0.00043 36 3S 0.04862 0.03893 -0.00071 -0.00065 0.00022 37 3PX 0.02480 0.02967 0.00015 -0.00062 0.00041 38 3PY 0.01480 0.00924 -0.00025 -0.00044 0.00008 39 3PZ -0.01449 -0.01021 0.00031 0.00013 -0.00040 40 4XX -0.00136 -0.00092 -0.00002 0.00005 -0.00004 41 4YY 0.00060 0.00030 -0.00001 -0.00004 0.00001 42 4ZZ 0.00029 0.00038 0.00003 -0.00002 0.00004 43 4XY 0.00238 0.00272 0.00003 -0.00005 0.00004 44 4XZ -0.00179 -0.00220 -0.00004 0.00004 -0.00005 45 4YZ -0.00079 -0.00052 -0.00001 0.00003 -0.00004 46 6 H 1S -0.01573 -0.02362 -0.00029 0.00045 -0.00031 47 2S -0.02362 -0.02582 -0.00010 0.00059 -0.00046 48 3PX 0.00029 0.00011 0.00001 -0.00001 0.00001 49 3PY 0.00044 0.00059 0.00001 -0.00002 0.00002 50 3PZ -0.00031 -0.00046 -0.00001 0.00002 -0.00002 51 7 H 1S 0.00298 0.00298 -0.00005 -0.00003 -0.00007 52 2S 0.00114 -0.00010 -0.00009 -0.00025 -0.00015 53 3PX 0.00052 0.00080 0.00001 -0.00002 0.00001 54 3PY 0.00033 0.00029 0.00000 0.00000 0.00000 55 3PZ 0.00014 0.00006 -0.00001 0.00000 0.00000 56 8 H 1S 0.00305 0.00342 0.00010 0.00001 -0.00005 57 2S 0.00087 0.00026 0.00011 0.00003 0.00028 58 3PX 0.00043 0.00067 0.00001 -0.00001 0.00002 59 3PY 0.00001 -0.00001 0.00000 0.00000 0.00000 60 3PZ -0.00047 -0.00041 0.00000 0.00000 0.00000 61 9 C 1S 0.00184 -0.00143 0.00001 -0.00006 0.00005 62 2S -0.00396 0.00079 0.00014 0.00000 -0.00016 63 2PX -0.00660 0.00462 0.00032 0.00025 -0.00021 64 2PY 0.00608 0.01132 -0.00072 0.00081 0.00050 65 2PZ 0.00341 -0.00316 0.00015 -0.00006 -0.00001 66 3S -0.00688 -0.00056 0.00042 -0.00079 -0.00071 67 3PX -0.00699 -0.00053 0.00022 0.00035 0.00000 68 3PY -0.00230 0.00174 -0.00022 0.00074 0.00032 69 3PZ 0.00898 0.00290 -0.00023 0.00014 0.00007 70 4XX 0.00085 0.00086 -0.00007 0.00003 0.00003 71 4YY -0.00044 -0.00058 -0.00001 0.00000 -0.00004 72 4ZZ -0.00026 -0.00056 0.00005 -0.00003 0.00003 73 4XY 0.00033 0.00100 0.00008 -0.00007 0.00003 74 4XZ 0.00043 0.00002 0.00000 -0.00003 0.00003 75 4YZ -0.00050 -0.00055 0.00005 -0.00004 -0.00001 76 10 H 1S 0.00298 0.00114 -0.00054 0.00029 0.00014 77 2S 0.00298 -0.00011 -0.00065 0.00055 0.00006 78 3PX 0.00005 0.00026 -0.00001 0.00001 0.00000 79 3PY -0.00003 0.00005 -0.00002 0.00002 -0.00001 80 3PZ -0.00007 -0.00015 -0.00001 0.00001 0.00000 81 11 H 1S -0.00061 -0.00309 0.00029 -0.00014 0.00001 82 2S -0.00480 -0.00581 0.00046 -0.00015 0.00029 83 3PX 0.00000 0.00015 0.00000 0.00000 0.00001 84 3PY 0.00015 0.00026 -0.00001 0.00001 0.00000 85 3PZ 0.00012 0.00008 -0.00001 0.00000 0.00001 86 12 H 1S -0.00124 0.00908 -0.00002 0.00028 0.00001 87 2S 0.00909 0.01317 -0.00024 -0.00003 0.00013 88 3PX 0.00023 -0.00014 0.00000 -0.00001 0.00000 89 3PY -0.00016 -0.00019 0.00001 0.00000 0.00001 90 3PZ 0.00001 0.00013 0.00001 0.00000 0.00000 91 13 S 1S -0.00367 -0.00511 0.00015 0.00025 -0.00006 92 2S 0.01666 0.02056 -0.00023 -0.00101 0.00029 93 2PX 0.01500 0.02932 0.00120 -0.00094 0.00093 94 2PY -0.00610 -0.00277 -0.00058 0.00054 -0.00037 95 2PZ 0.00073 0.00015 0.00079 -0.00032 0.00076 96 3S -0.03861 -0.03608 -0.00003 0.00195 -0.00105 97 3PX -0.04578 -0.06825 -0.00478 0.00371 -0.00352 98 3PY 0.01522 0.00640 0.00133 -0.00143 0.00108 99 3PZ -0.00164 -0.00031 -0.00209 0.00116 -0.00189 100 4S -0.04950 -0.03249 0.00207 0.00189 0.00007 101 4PX -0.00603 -0.00713 -0.00061 0.00105 -0.00105 102 4PY 0.01742 0.00843 -0.00044 -0.00034 0.00066 103 4PZ -0.00926 -0.00345 -0.00030 0.00083 -0.00094 104 5XX 0.01901 0.01090 -0.00090 -0.00005 0.00005 105 5YY -0.00978 -0.00563 0.00045 -0.00025 -0.00023 106 5ZZ -0.00574 -0.00355 0.00024 0.00019 0.00017 107 5XY 0.00731 0.00988 0.00037 0.00001 0.00035 108 5XZ -0.00633 -0.00894 -0.00052 0.00041 -0.00005 109 5YZ 0.00432 0.00254 0.00010 -0.00016 -0.00004 21 22 23 24 25 21 3 H 1S 0.21043 22 2S 0.13595 0.10205 23 3PX -0.00020 0.00007 0.00013 24 3PY 0.00012 -0.00004 -0.00001 0.00012 25 3PZ -0.00887 -0.00456 -0.00001 0.00000 0.00051 26 4 H 1S -0.02120 -0.03115 0.00034 -0.00434 -0.00195 27 2S -0.02915 -0.02513 0.00022 -0.00290 0.00013 28 3PX -0.00007 0.00014 0.00012 0.00003 0.00000 29 3PY 0.00065 -0.00115 0.00004 -0.00013 -0.00025 30 3PZ 0.00474 0.00297 0.00001 -0.00007 -0.00022 31 5 C 1S 0.00440 0.00231 0.00018 -0.00003 -0.00008 32 2S -0.00721 -0.00545 -0.00015 0.00016 0.00020 33 2PX -0.01591 -0.01926 0.00054 0.00041 0.00068 34 2PY -0.00649 -0.00482 -0.00004 0.00023 -0.00018 35 2PZ 0.00103 0.01941 -0.00073 -0.00021 0.00037 36 3S -0.02887 -0.02293 0.00071 0.00036 0.00085 37 3PX -0.01030 -0.01169 0.00044 0.00013 0.00037 38 3PY -0.01262 -0.00884 0.00026 0.00005 0.00016 39 3PZ -0.00092 0.00712 -0.00063 -0.00027 0.00019 40 4XX -0.00071 -0.00192 -0.00010 0.00005 -0.00004 41 4YY -0.00010 -0.00079 0.00004 -0.00002 -0.00001 42 4ZZ 0.00146 0.00278 0.00005 -0.00003 0.00001 43 4XY -0.00112 -0.00117 0.00004 0.00002 0.00005 44 4XZ 0.00053 0.00013 -0.00008 0.00000 -0.00005 45 4YZ -0.00034 -0.00051 -0.00005 0.00001 0.00001 46 6 H 1S 0.00305 0.00087 -0.00043 0.00001 -0.00047 47 2S 0.00342 0.00026 -0.00067 -0.00001 -0.00041 48 3PX -0.00010 -0.00011 0.00001 0.00000 0.00000 49 3PY 0.00001 0.00003 0.00001 0.00000 0.00000 50 3PZ -0.00005 0.00028 -0.00002 0.00000 0.00000 51 7 H 1S -0.00061 -0.00480 0.00013 -0.00008 0.00012 52 2S -0.00309 -0.00582 0.00015 -0.00026 0.00008 53 3PX -0.00027 -0.00036 0.00001 0.00000 0.00001 54 3PY -0.00018 -0.00032 0.00000 0.00000 0.00000 55 3PZ 0.00001 0.00029 0.00000 -0.00001 0.00001 56 8 H 1S 0.00119 0.01499 -0.00028 -0.00012 0.00031 57 2S 0.01499 0.02659 0.00015 -0.00018 -0.00004 58 3PX 0.00028 -0.00015 -0.00001 0.00001 -0.00002 59 3PY -0.00012 -0.00018 -0.00001 0.00001 -0.00001 60 3PZ 0.00031 -0.00004 0.00002 -0.00001 -0.00001 61 9 C 1S 0.00440 0.00231 0.00012 -0.00014 -0.00008 62 2S -0.00721 -0.00545 -0.00021 0.00005 0.00020 63 2PX -0.00222 -0.00533 0.00015 -0.00026 0.00049 64 2PY 0.01705 0.01913 0.00019 0.00063 -0.00050 65 2PZ 0.00103 0.01941 -0.00018 0.00074 0.00037 66 3S -0.02887 -0.02293 0.00004 -0.00080 0.00085 67 3PX 0.00588 0.00190 -0.00002 -0.00001 0.00005 68 3PY 0.01519 0.01454 -0.00013 0.00051 -0.00040 69 3PZ -0.00092 0.00712 -0.00008 0.00068 0.00019 70 4XX 0.00059 -0.00019 0.00000 0.00003 -0.00005 71 4YY -0.00139 -0.00252 -0.00006 0.00000 0.00000 72 4ZZ 0.00146 0.00278 0.00005 -0.00003 0.00001 73 4XY -0.00027 -0.00004 0.00006 -0.00007 0.00004 74 4XZ 0.00055 0.00051 0.00001 0.00000 -0.00004 75 4YZ -0.00029 0.00014 0.00005 -0.00008 0.00004 76 10 H 1S 0.00305 0.00088 -0.00022 0.00037 -0.00047 77 2S 0.00342 0.00026 -0.00033 0.00059 -0.00041 78 3PX -0.00006 -0.00008 0.00000 0.00001 0.00000 79 3PY 0.00009 0.00008 -0.00001 0.00001 0.00000 80 3PZ -0.00005 0.00029 -0.00001 0.00002 0.00000 81 11 H 1S 0.00119 0.01499 -0.00003 0.00030 0.00031 82 2S 0.01499 0.02659 0.00023 -0.00004 -0.00004 83 3PX 0.00024 0.00008 0.00001 0.00000 0.00000 84 3PY -0.00018 0.00022 0.00002 0.00000 0.00002 85 3PZ 0.00031 -0.00004 0.00001 -0.00001 -0.00001 86 12 H 1S -0.00061 -0.00480 0.00013 -0.00008 0.00012 87 2S -0.00309 -0.00581 0.00030 0.00000 0.00008 88 3PX 0.00002 0.00010 0.00000 0.00000 0.00000 89 3PY 0.00032 0.00047 -0.00001 0.00001 -0.00001 90 3PZ 0.00001 0.00029 0.00000 0.00001 0.00001 91 13 S 1S -0.00065 0.00036 0.00005 -0.00003 0.00024 92 2S 0.00108 -0.00491 0.00011 -0.00006 -0.00057 93 2PX 0.01358 0.01832 0.00131 -0.00063 0.00011 94 2PY -0.00790 -0.01065 -0.00063 0.00059 -0.00006 95 2PZ 0.02104 0.04805 0.00119 -0.00069 0.00029 96 3S -0.01237 0.01560 -0.00070 0.00041 0.00106 97 3PX -0.03650 -0.04190 -0.00419 0.00220 -0.00060 98 3PY 0.02123 0.02436 0.00220 -0.00168 0.00035 99 3PZ -0.06193 -0.12438 -0.00473 0.00275 -0.00129 100 4S 0.03025 0.04897 -0.00044 0.00025 0.00069 101 4PX -0.02595 -0.01761 -0.00075 0.00062 0.00103 102 4PY 0.01509 0.01023 0.00062 -0.00005 -0.00060 103 4PZ -0.02868 -0.05125 -0.00206 0.00120 -0.00002 104 5XX -0.00783 -0.00812 0.00019 0.00041 -0.00004 105 5YY -0.00469 -0.00414 -0.00001 -0.00051 0.00021 106 5ZZ 0.01018 0.00714 -0.00022 0.00013 -0.00028 107 5XY 0.00319 0.00404 0.00040 0.00011 0.00025 108 5XZ 0.00996 0.00374 -0.00043 0.00028 -0.00063 109 5YZ -0.00580 -0.00218 0.00028 -0.00011 0.00037 26 27 28 29 30 26 4 H 1S 0.20877 27 2S 0.12716 0.08513 28 3PX -0.00100 -0.00047 0.00013 29 3PY 0.00846 0.00425 -0.00003 0.00048 30 3PZ 0.00244 0.00128 0.00000 0.00011 0.00016 31 5 C 1S 0.00184 -0.00143 0.00005 0.00002 0.00005 32 2S -0.00397 0.00079 0.00007 -0.00012 -0.00016 33 2PX -0.00854 -0.00756 0.00089 -0.00040 -0.00053 34 2PY 0.00273 -0.00961 0.00058 0.00024 -0.00006 35 2PZ 0.00341 -0.00316 0.00012 -0.00010 -0.00001 36 3S -0.00688 -0.00056 0.00089 0.00002 -0.00071 37 3PX -0.00145 -0.00177 0.00056 -0.00003 -0.00028 38 3PY 0.00721 -0.00040 0.00054 0.00040 -0.00016 39 3PZ 0.00898 0.00290 -0.00024 0.00013 0.00007 40 4XX -0.00037 -0.00098 -0.00010 0.00004 -0.00005 41 4YY 0.00078 0.00126 0.00003 0.00001 0.00003 42 4ZZ -0.00026 -0.00056 0.00005 -0.00003 0.00003 43 4XY -0.00047 -0.00020 0.00008 -0.00004 -0.00002 44 4XZ 0.00065 0.00049 -0.00004 0.00003 0.00002 45 4YZ -0.00013 0.00025 -0.00005 0.00000 -0.00002 46 6 H 1S 0.00298 0.00114 -0.00052 0.00033 0.00014 47 2S 0.00298 -0.00011 -0.00080 0.00029 0.00006 48 3PX 0.00005 0.00009 0.00001 0.00000 0.00001 49 3PY -0.00003 -0.00025 0.00002 0.00000 0.00000 50 3PZ -0.00007 -0.00015 -0.00001 0.00000 0.00000 51 7 H 1S -0.00124 0.00909 -0.00026 -0.00012 0.00001 52 2S 0.00909 0.01317 -0.00009 0.00022 0.00013 53 3PX 0.00025 0.00009 0.00000 0.00001 -0.00001 54 3PY -0.00012 0.00022 -0.00001 0.00000 -0.00001 55 3PZ 0.00001 0.00013 0.00001 -0.00001 0.00000 56 8 H 1S -0.00061 -0.00309 0.00027 -0.00018 0.00001 57 2S -0.00480 -0.00582 0.00036 -0.00032 0.00029 58 3PX -0.00013 -0.00015 0.00001 0.00000 0.00000 59 3PY -0.00007 -0.00026 0.00000 0.00000 -0.00001 60 3PZ 0.00012 0.00008 -0.00001 0.00000 0.00001 61 9 C 1S -0.00726 -0.00528 -0.00018 0.00010 -0.00005 62 2S 0.01256 0.01072 0.00019 -0.00006 0.00012 63 2PX 0.01249 0.02173 0.00033 -0.00006 0.00013 64 2PY -0.03688 -0.04660 -0.00112 0.00008 -0.00082 65 2PZ -0.00759 -0.00611 -0.00025 -0.00008 -0.00043 66 3S 0.04862 0.03893 0.00022 0.00094 0.00022 67 3PX -0.00061 0.00663 0.00008 -0.00029 0.00013 68 3PY -0.02887 -0.03036 -0.00066 -0.00037 -0.00040 69 3PZ -0.01449 -0.01021 0.00004 -0.00034 -0.00040 70 4XX -0.00165 -0.00203 -0.00004 0.00002 -0.00003 71 4YY 0.00090 0.00140 0.00001 0.00000 0.00001 72 4ZZ 0.00029 0.00039 0.00003 -0.00001 0.00004 73 4XY 0.00219 0.00200 0.00007 0.00002 0.00004 74 4XZ -0.00020 -0.00064 0.00000 0.00001 0.00001 75 4YZ 0.00195 0.00217 0.00007 -0.00001 0.00006 76 10 H 1S -0.01574 -0.02362 -0.00053 0.00003 -0.00031 77 2S -0.02362 -0.02582 -0.00056 -0.00020 -0.00046 78 3PX -0.00024 -0.00046 -0.00001 0.00000 -0.00001 79 3PY -0.00047 -0.00038 -0.00002 0.00001 -0.00002 80 3PZ -0.00031 -0.00046 -0.00002 0.00000 -0.00002 81 11 H 1S 0.00305 0.00342 0.00005 -0.00009 -0.00005 82 2S 0.00088 0.00026 0.00003 -0.00011 0.00028 83 3PX 0.00021 0.00034 0.00001 0.00000 0.00001 84 3PY -0.00038 -0.00058 -0.00001 0.00000 -0.00002 85 3PZ -0.00047 -0.00041 0.00000 0.00000 0.00000 86 12 H 1S 0.00298 0.00298 0.00000 0.00006 -0.00007 87 2S 0.00114 -0.00011 0.00017 0.00020 -0.00015 88 3PX -0.00002 0.00014 0.00001 0.00000 0.00000 89 3PY -0.00062 -0.00084 -0.00003 0.00000 -0.00001 90 3PZ 0.00014 0.00006 0.00000 0.00001 0.00000 91 13 S 1S -0.00367 -0.00511 -0.00014 -0.00025 -0.00006 92 2S 0.01666 0.02055 0.00076 0.00070 0.00029 93 2PX 0.01271 0.01690 0.00136 -0.00049 0.00078 94 2PY -0.01003 -0.02412 -0.00085 0.00038 -0.00063 95 2PZ 0.00073 0.00015 0.00067 -0.00053 0.00076 96 3S -0.03860 -0.03607 -0.00171 -0.00094 -0.00105 97 3PX -0.03586 -0.03929 -0.00442 0.00154 -0.00268 98 3PY 0.03228 0.05617 0.00391 -0.00180 0.00253 99 3PZ -0.00164 -0.00029 -0.00204 0.00124 -0.00189 100 4S -0.04951 -0.03249 -0.00062 -0.00273 0.00008 101 4PX -0.01812 -0.01086 -0.00067 -0.00047 -0.00109 102 4PY -0.00336 0.00204 0.00102 -0.00028 0.00059 103 4PZ -0.00926 -0.00344 -0.00087 -0.00015 -0.00094 104 5XX -0.00819 -0.00895 0.00010 0.00024 -0.00043 105 5YY 0.01742 0.01422 -0.00006 0.00030 0.00024 106 5ZZ -0.00574 -0.00355 -0.00005 -0.00031 0.00017 107 5XY -0.01054 -0.00315 0.00050 -0.00070 0.00004 108 5XZ -0.00688 -0.00662 -0.00047 0.00013 0.00001 109 5YZ 0.00336 0.00652 0.00044 -0.00021 0.00006 31 32 33 34 35 31 5 C 1S 2.05303 32 2S -0.05811 0.31052 33 2PX 0.01135 -0.02216 0.36143 34 2PY 0.00650 -0.01270 -0.04063 0.40906 35 2PZ -0.00568 0.01243 0.03955 0.02265 0.41096 36 3S -0.19492 0.31287 -0.00030 -0.00017 -0.00636 37 3PX -0.00838 0.00894 0.16764 -0.02743 0.02131 38 3PY -0.00480 0.00513 -0.02742 0.19980 0.01221 39 3PZ 0.00175 -0.00033 0.02484 0.01423 0.19437 40 4XX -0.01518 -0.00686 0.00313 0.01233 -0.00905 41 4YY -0.01476 -0.00681 -0.00065 -0.01092 -0.01087 42 4ZZ -0.01472 -0.00688 0.00392 0.00225 0.01672 43 4XY -0.00042 -0.00004 0.01575 0.00189 0.00180 44 4XZ 0.00030 0.00021 -0.01211 0.00220 0.00626 45 4YZ 0.00017 0.00012 0.00220 -0.01468 0.00359 46 6 H 1S -0.05858 0.11372 -0.21652 0.13001 -0.08866 47 2S -0.01234 0.03316 -0.15126 0.08280 -0.05715 48 3PX -0.00473 0.00867 -0.00452 0.00583 -0.00389 49 3PY 0.00290 -0.00515 0.00459 0.00446 0.00205 50 3PZ -0.00194 0.00355 -0.00322 0.00193 0.00563 51 7 H 1S -0.05858 0.11372 0.00269 -0.25256 -0.08860 52 2S -0.01234 0.03316 -0.00504 -0.17238 -0.05710 53 3PX 0.00011 -0.00006 0.00671 -0.00199 -0.00020 54 3PY -0.00554 0.01009 -0.00075 -0.00677 -0.00439 55 3PZ -0.00194 0.00355 0.00004 -0.00375 0.00563 56 8 H 1S -0.05860 0.11468 0.02866 0.01646 0.26534 57 2S -0.01055 0.03019 0.00893 0.00514 0.19265 58 3PX 0.00059 -0.00100 0.00646 -0.00031 0.00066 59 3PY 0.00034 -0.00058 -0.00031 0.00682 0.00037 60 3PZ 0.00573 -0.01053 -0.00065 -0.00037 -0.00814 61 9 C 1S -0.00162 0.00325 0.00291 0.01043 0.00350 62 2S 0.00325 -0.00582 -0.00425 -0.01848 -0.00474 63 2PX -0.00763 0.01396 0.01547 0.02620 -0.01000 64 2PY -0.00768 0.01283 0.03103 0.04800 0.00360 65 2PZ 0.00350 -0.00474 -0.00807 0.00691 -0.00475 66 3S 0.00187 -0.00694 -0.01576 -0.06694 -0.03446 67 3PX -0.00535 0.00755 0.00124 0.00550 -0.01575 68 3PY -0.00150 0.00375 0.02613 0.03596 0.01317 69 3PZ 0.00242 -0.00253 -0.00687 0.02249 -0.00393 70 4XX -0.00085 0.00143 0.00164 0.00305 -0.00015 71 4YY -0.00034 0.00027 0.00148 0.00002 -0.00126 72 4ZZ 0.00042 -0.00086 -0.00256 -0.00191 0.00209 73 4XY -0.00074 0.00130 0.00408 0.00455 -0.00100 74 4XZ 0.00038 -0.00070 0.00018 -0.00041 -0.00038 75 4YZ 0.00054 -0.00118 -0.00260 -0.00347 0.00052 76 10 H 1S 0.00184 -0.00396 -0.00196 -0.00875 0.00341 77 2S -0.00143 0.00079 -0.01212 -0.00167 -0.00316 78 3PX 0.00004 -0.00007 0.00048 -0.00016 -0.00002 79 3PY 0.00004 0.00012 0.00081 0.00065 0.00016 80 3PZ 0.00005 -0.00016 -0.00033 -0.00043 -0.00001 81 11 H 1S 0.00440 -0.00721 -0.01365 -0.01045 0.00102 82 2S 0.00231 -0.00545 -0.01390 -0.01418 0.01941 83 3PX 0.00006 0.00006 0.00047 0.00045 -0.00055 84 3PY 0.00017 -0.00021 0.00000 0.00030 -0.00053 85 3PZ -0.00008 0.00020 0.00019 0.00068 0.00037 86 12 H 1S -0.00726 0.01256 0.02570 0.02926 -0.00759 87 2S -0.00528 0.01072 0.02949 0.04212 -0.00610 88 3PX 0.00001 -0.00005 -0.00037 -0.00034 0.00020 89 3PY -0.00021 0.00020 0.00072 0.00078 -0.00017 90 3PZ -0.00005 0.00012 0.00064 0.00052 -0.00043 91 13 S 1S -0.00045 0.00044 0.01090 0.00624 -0.00398 92 2S 0.00208 -0.00171 -0.04899 -0.02807 0.01521 93 2PX -0.01841 0.03080 0.09429 0.05796 -0.05316 94 2PY -0.01055 0.01765 0.05796 0.02633 -0.03046 95 2PZ 0.01201 -0.02426 -0.05959 -0.03414 0.03283 96 3S 0.00214 -0.01583 0.09387 0.05377 -0.03741 97 3PX 0.04172 -0.07821 -0.24954 -0.14846 0.13469 98 3PY 0.02390 -0.04482 -0.14847 -0.07546 0.07717 99 3PZ -0.02890 0.06174 0.15529 0.08896 -0.09411 100 4S 0.03716 -0.05110 0.04267 0.02446 0.06014 101 4PX -0.00699 0.00954 -0.03773 -0.03826 0.04173 102 4PY -0.00401 0.00546 -0.03826 0.00713 0.02390 103 4PZ 0.00164 0.00839 0.06848 0.03924 -0.03402 104 5XX -0.00647 0.01148 -0.00612 0.02554 -0.01982 105 5YY 0.00158 -0.00383 0.00099 -0.02848 -0.00316 106 5ZZ 0.00040 -0.00134 0.00616 0.00353 0.01718 107 5XY -0.00793 0.01507 0.02615 -0.00468 -0.01640 108 5XZ 0.00775 -0.01457 -0.02847 -0.01879 -0.00436 109 5YZ 0.00444 -0.00835 -0.01879 -0.00643 -0.00250 36 37 38 39 40 36 3S 0.34362 37 3PX 0.02526 0.08206 38 3PY 0.01448 -0.01509 0.09976 39 3PZ -0.01297 0.01148 0.00658 0.09424 40 4XX -0.00507 0.00069 0.00547 -0.00375 0.00111 41 4YY -0.00593 -0.00060 -0.00542 -0.00498 0.00012 42 4ZZ -0.00632 0.00155 0.00089 0.00778 -0.00013 43 4XY 0.00084 0.00706 0.00062 0.00121 0.00021 44 4XZ -0.00100 -0.00552 0.00140 0.00294 -0.00020 45 4YZ -0.00057 0.00140 -0.00716 0.00169 -0.00048 46 6 H 1S 0.11240 -0.09641 0.07099 -0.04597 0.00186 47 2S 0.02849 -0.06970 0.04336 -0.02807 0.00209 48 3PX 0.00916 -0.00168 0.00324 -0.00201 0.00006 49 3PY -0.00497 0.00174 0.00191 0.00119 0.00023 50 3PZ 0.00326 -0.00127 0.00114 0.00253 -0.00017 51 7 H 1S 0.11240 0.01251 -0.11908 -0.04594 -0.00785 52 2S 0.02850 0.00218 -0.08206 -0.02805 -0.00500 53 3PX 0.00034 0.00317 -0.00110 0.00001 0.00004 54 3PY 0.01042 0.00040 -0.00294 -0.00234 -0.00028 55 3PZ 0.00325 0.00034 -0.00167 0.00254 -0.00033 56 8 H 1S 0.10748 0.02188 0.01256 0.12276 -0.00775 57 2S 0.02107 0.00661 0.00380 0.08822 -0.00572 58 3PX -0.00079 0.00291 -0.00034 0.00049 0.00009 59 3PY -0.00045 -0.00034 0.00330 0.00028 0.00023 60 3PZ -0.01059 -0.00101 -0.00058 -0.00365 0.00034 61 9 C 1S 0.00187 -0.00134 0.00539 0.00242 0.00009 62 2S -0.00693 0.00048 -0.00842 -0.00254 -0.00041 63 2PX 0.05040 0.01388 0.01269 -0.02294 0.00153 64 2PY 0.04678 0.03332 0.02331 -0.00514 0.00262 65 2PZ -0.03447 -0.01923 0.00717 -0.00393 -0.00024 66 3S -0.00528 -0.00208 -0.02952 -0.01595 -0.00173 67 3PX 0.02463 0.00375 0.00208 -0.01677 0.00079 68 3PY 0.01640 0.01846 0.01543 0.00379 0.00181 69 3PZ -0.01594 -0.01158 0.01270 -0.00281 0.00059 70 4XX 0.00371 0.00191 0.00145 -0.00027 0.00018 71 4YY -0.00063 -0.00008 -0.00027 0.00000 0.00013 72 4ZZ -0.00269 -0.00203 -0.00080 0.00078 -0.00027 73 4XY 0.00290 0.00214 0.00232 -0.00089 0.00012 74 4XZ -0.00194 -0.00018 -0.00021 0.00050 -0.00003 75 4YZ -0.00215 -0.00175 -0.00184 0.00038 -0.00025 76 10 H 1S -0.00689 0.00548 -0.00490 0.00898 0.00013 77 2S -0.00056 -0.00125 -0.00132 0.00290 0.00053 78 3PX 0.00047 0.00066 -0.00009 -0.00001 0.00002 79 3PY 0.00076 0.00048 0.00030 -0.00027 0.00006 80 3PZ -0.00071 -0.00028 -0.00016 0.00007 -0.00001 81 11 H 1S -0.02887 -0.01609 -0.00251 -0.00092 -0.00110 82 2S -0.02293 -0.01354 -0.00562 0.00712 -0.00196 83 3PX 0.00067 0.00032 0.00020 -0.00055 0.00003 84 3PY 0.00043 0.00033 0.00017 -0.00041 0.00002 85 3PZ 0.00085 0.00032 0.00024 0.00019 0.00002 86 12 H 1S 0.04862 0.02531 0.01391 -0.01449 0.00190 87 2S 0.03893 0.02298 0.02092 -0.01021 0.00205 88 3PX -0.00093 -0.00067 -0.00014 0.00027 -0.00004 89 3PY -0.00028 0.00023 0.00037 0.00020 0.00004 90 3PZ 0.00022 0.00028 0.00031 -0.00040 0.00003 91 13 S 1S -0.00772 -0.00202 -0.00116 -0.00085 0.00087 92 2S 0.03186 0.00464 0.00266 0.00276 -0.00387 93 2PX 0.05571 0.04689 0.03016 -0.02428 0.00264 94 2PY 0.03191 0.03016 0.01153 -0.01391 0.00514 95 2PZ -0.02984 -0.02783 -0.01595 0.00835 -0.00623 96 3S -0.06039 0.00339 0.00195 -0.00990 0.00562 97 3PX -0.11622 -0.12133 -0.07582 0.06156 -0.00376 98 3PY -0.06657 -0.07581 -0.03243 0.03527 -0.01040 99 3PZ 0.07021 0.07061 0.04047 -0.02605 0.01357 100 4S -0.08510 -0.00265 -0.00151 0.03120 0.00034 101 4PX 0.00684 -0.01622 -0.01797 0.01726 -0.00176 102 4PY 0.00392 -0.01797 0.00485 0.00989 -0.00193 103 4PZ 0.01065 0.02990 0.01714 -0.00790 0.00586 104 5XX 0.01728 -0.00191 0.01362 -0.01060 0.00129 105 5YY -0.00498 0.00109 -0.01409 -0.00046 -0.00087 106 5ZZ -0.00475 0.00193 0.00111 0.00855 -0.00009 107 5XY 0.02192 0.01384 -0.00203 -0.00998 -0.00015 108 5XZ -0.01912 -0.01439 -0.01044 -0.00246 0.00001 109 5YZ -0.01095 -0.01044 -0.00215 -0.00141 -0.00081 41 42 43 44 45 41 4YY 0.00096 42 4ZZ -0.00028 0.00117 43 4XY -0.00006 0.00014 0.00079 44 4XZ -0.00010 0.00005 -0.00051 0.00070 45 4YZ 0.00031 0.00003 -0.00005 0.00006 0.00063 46 6 H 1S -0.00290 -0.00695 -0.00816 0.00600 -0.00588 47 2S -0.00122 -0.00404 -0.00613 0.00460 -0.00350 48 3PX -0.00021 -0.00033 -0.00011 0.00006 -0.00028 49 3PY -0.00008 0.00023 0.00023 -0.00011 -0.00013 50 3PZ -0.00026 0.00015 -0.00012 0.00021 -0.00002 51 7 H 1S 0.00682 -0.00695 -0.00159 -0.00204 0.00815 52 2S 0.00588 -0.00405 -0.00133 -0.00069 0.00573 53 3PX 0.00002 0.00003 0.00027 -0.00025 0.00007 54 3PY 0.00008 -0.00041 -0.00006 -0.00009 0.00018 55 3PZ -0.00010 0.00015 -0.00001 0.00009 0.00019 56 8 H 1S -0.00940 0.00909 0.00163 0.00325 0.00186 57 2S -0.00601 0.00849 0.00028 0.00219 0.00126 58 3PX 0.00001 0.00006 0.00029 -0.00019 0.00004 59 3PY -0.00017 0.00003 0.00005 0.00004 -0.00023 60 3PZ 0.00041 -0.00011 -0.00007 -0.00011 -0.00006 61 9 C 1S -0.00127 0.00043 -0.00012 -0.00028 -0.00060 62 2S 0.00211 -0.00087 0.00009 0.00068 0.00119 63 2PX -0.00266 0.00040 0.00027 -0.00128 -0.00124 64 2PY -0.00685 0.00317 -0.00216 -0.00343 -0.00201 65 2PZ -0.00117 0.00209 -0.00107 -0.00064 0.00008 66 3S 0.00481 -0.00269 -0.00067 0.00091 0.00274 67 3PX -0.00090 -0.00030 -0.00023 -0.00059 -0.00045 68 3PY -0.00399 0.00216 -0.00026 -0.00199 -0.00142 69 3PZ -0.00087 0.00078 -0.00032 -0.00008 -0.00062 70 4XX -0.00028 0.00001 -0.00004 -0.00009 -0.00011 71 4YY 0.00029 -0.00032 0.00029 0.00010 0.00002 72 4ZZ -0.00004 0.00030 -0.00014 -0.00001 0.00002 73 4XY -0.00015 0.00004 0.00023 -0.00020 -0.00021 74 4XZ 0.00011 -0.00002 0.00003 0.00000 0.00001 75 4YZ 0.00028 0.00000 0.00003 0.00006 0.00005 76 10 H 1S 0.00028 -0.00026 -0.00081 0.00022 0.00062 77 2S -0.00025 -0.00056 -0.00123 0.00047 0.00029 78 3PX -0.00001 0.00000 -0.00001 -0.00002 0.00002 79 3PY -0.00014 0.00006 -0.00002 -0.00006 -0.00002 80 3PZ -0.00001 0.00003 -0.00005 -0.00001 0.00003 81 11 H 1S 0.00029 0.00146 -0.00086 -0.00003 0.00063 82 2S -0.00075 0.00278 -0.00114 -0.00038 0.00037 83 3PX -0.00003 0.00000 0.00001 -0.00004 -0.00003 84 3PY -0.00009 0.00006 -0.00007 -0.00008 -0.00004 85 3PZ -0.00007 0.00001 0.00001 -0.00001 -0.00005 86 12 H 1S -0.00266 0.00029 0.00018 -0.00158 -0.00115 87 2S -0.00267 0.00039 0.00072 -0.00157 -0.00164 88 3PX 0.00004 0.00000 0.00002 0.00003 0.00001 89 3PY -0.00007 0.00003 0.00000 -0.00005 -0.00003 90 3PZ -0.00006 0.00004 0.00000 -0.00006 -0.00002 91 13 S 1S 0.00002 0.00064 0.00084 -0.00132 -0.00076 92 2S 0.00040 -0.00246 -0.00421 0.00610 0.00349 93 2PX 0.00018 -0.00035 0.00657 -0.00612 -0.00447 94 2PY -0.00353 -0.00020 0.00131 -0.00447 -0.00089 95 2PZ -0.00141 0.00581 -0.00475 -0.00084 -0.00048 96 3S -0.00261 0.00370 0.00810 -0.01218 -0.00698 97 3PX 0.00086 0.00183 -0.01396 0.01288 0.00878 98 3PY 0.00874 0.00105 -0.00242 0.00878 0.00258 99 3PZ 0.00348 -0.01534 0.00994 0.00232 0.00133 100 4S -0.00273 0.00684 0.00302 -0.00418 -0.00240 101 4PX -0.00056 0.00058 -0.00224 0.00225 0.00219 102 4PY 0.00060 0.00033 -0.00065 0.00219 -0.00031 103 4PZ 0.00155 -0.00585 0.00425 0.00108 0.00062 104 5XX -0.00078 -0.00088 -0.00025 -0.00031 -0.00113 105 5YY 0.00139 -0.00041 0.00005 0.00006 0.00098 106 5ZZ -0.00038 0.00063 0.00028 0.00041 0.00024 107 5XY 0.00014 -0.00046 0.00125 -0.00145 -0.00019 108 5XZ 0.00072 -0.00038 -0.00163 0.00112 0.00082 109 5YZ 0.00123 -0.00022 -0.00038 0.00082 0.00015 46 47 48 49 50 46 6 H 1S 0.20877 47 2S 0.12716 0.08513 48 3PX 0.00783 0.00392 0.00042 49 3PY -0.00337 -0.00172 -0.00014 0.00020 50 3PZ 0.00244 0.00128 0.00010 -0.00005 0.00016 51 7 H 1S -0.01686 -0.02464 0.00042 -0.00496 -0.00095 52 2S -0.02464 -0.01931 -0.00095 -0.00275 -0.00105 53 3PX -0.00406 -0.00285 -0.00008 0.00006 -0.00007 54 3PY 0.00287 0.00056 0.00024 -0.00026 0.00003 55 3PZ -0.00095 -0.00105 -0.00001 -0.00008 0.00010 56 8 H 1S -0.02120 -0.02915 0.00060 -0.00027 0.00474 57 2S -0.03115 -0.02513 -0.00107 0.00045 0.00297 58 3PX -0.00393 -0.00262 -0.00009 0.00010 -0.00006 59 3PY 0.00187 0.00126 0.00008 0.00008 0.00003 60 3PZ -0.00195 0.00013 -0.00022 0.00012 -0.00022 61 9 C 1S 0.00184 -0.00144 -0.00001 -0.00006 0.00005 62 2S -0.00396 0.00080 -0.00014 0.00000 -0.00016 63 2PX 0.00664 -0.00454 0.00033 -0.00025 0.00021 64 2PY 0.00603 0.01135 0.00072 0.00080 0.00050 65 2PZ 0.00341 -0.00316 -0.00015 -0.00006 -0.00001 66 3S -0.00688 -0.00055 -0.00043 -0.00078 -0.00071 67 3PX 0.00698 0.00054 0.00022 -0.00034 0.00000 68 3PY -0.00235 0.00174 0.00023 0.00074 0.00032 69 3PZ 0.00898 0.00290 0.00023 0.00014 0.00007 70 4XX 0.00085 0.00085 0.00007 0.00003 0.00002 71 4YY -0.00043 -0.00057 0.00000 0.00000 -0.00004 72 4ZZ -0.00026 -0.00056 -0.00005 -0.00003 0.00003 73 4XY -0.00034 -0.00101 0.00008 0.00007 -0.00003 74 4XZ -0.00044 -0.00002 0.00000 0.00003 -0.00003 75 4YZ -0.00050 -0.00055 -0.00005 -0.00004 -0.00001 76 10 H 1S -0.00124 0.00908 0.00002 0.00028 0.00001 77 2S 0.00909 0.01317 0.00024 -0.00003 0.00013 78 3PX -0.00023 0.00014 0.00000 0.00001 0.00000 79 3PY -0.00016 -0.00019 -0.00001 0.00000 0.00001 80 3PZ 0.00001 0.00013 -0.00001 0.00000 0.00000 81 11 H 1S -0.00061 -0.00309 -0.00029 -0.00014 0.00001 82 2S -0.00480 -0.00581 -0.00046 -0.00015 0.00029 83 3PX 0.00000 -0.00015 0.00000 0.00000 -0.00001 84 3PY 0.00015 0.00026 0.00001 0.00001 0.00000 85 3PZ 0.00012 0.00008 0.00001 0.00000 0.00001 86 12 H 1S 0.00298 0.00114 0.00055 0.00029 0.00014 87 2S 0.00297 -0.00011 0.00065 0.00054 0.00006 88 3PX -0.00005 -0.00026 -0.00001 -0.00001 0.00000 89 3PY -0.00003 0.00005 0.00002 0.00002 -0.00001 90 3PZ -0.00007 -0.00015 0.00001 0.00001 0.00000 91 13 S 1S -0.00367 -0.00511 -0.00015 0.00025 -0.00006 92 2S 0.01666 0.02056 0.00023 -0.00101 0.00029 93 2PX -0.01504 -0.02934 0.00121 0.00093 -0.00093 94 2PY -0.00600 -0.00257 0.00058 0.00053 -0.00036 95 2PZ 0.00073 0.00015 -0.00080 -0.00031 0.00076 96 3S -0.03861 -0.03608 0.00004 0.00195 -0.00105 97 3PX 0.04588 0.06829 -0.00482 -0.00368 0.00353 98 3PY 0.01491 0.00595 -0.00131 -0.00140 0.00106 99 3PZ -0.00164 -0.00030 0.00209 0.00115 -0.00189 100 4S -0.04951 -0.03249 -0.00205 0.00191 0.00007 101 4PX 0.00614 0.00719 -0.00061 -0.00105 0.00105 102 4PY 0.01738 0.00838 0.00044 -0.00034 0.00065 103 4PZ -0.00926 -0.00345 0.00030 0.00083 -0.00094 104 5XX 0.01893 0.01079 0.00090 -0.00006 0.00005 105 5YY -0.00970 -0.00552 -0.00046 -0.00024 -0.00023 106 5ZZ -0.00574 -0.00355 -0.00024 0.00019 0.00017 107 5XY -0.00753 -0.01001 0.00036 -0.00001 -0.00035 108 5XZ 0.00636 0.00896 -0.00052 -0.00041 0.00005 109 5YZ 0.00428 0.00248 -0.00009 -0.00016 -0.00004 51 52 53 54 55 51 7 H 1S 0.20877 52 2S 0.12716 0.08513 53 3PX 0.00105 0.00050 0.00013 54 3PY 0.00846 0.00425 0.00003 0.00048 55 3PZ 0.00244 0.00128 0.00000 0.00011 0.00016 56 8 H 1S -0.02120 -0.02915 0.00007 0.00065 0.00474 57 2S -0.03114 -0.02513 -0.00015 -0.00115 0.00297 58 3PX -0.00037 -0.00024 0.00012 -0.00004 -0.00001 59 3PY -0.00433 -0.00290 -0.00003 -0.00013 -0.00007 60 3PZ -0.00195 0.00013 0.00000 -0.00025 -0.00022 61 9 C 1S -0.00726 -0.00528 0.00018 0.00010 -0.00005 62 2S 0.01256 0.01072 -0.00019 -0.00005 0.00012 63 2PX -0.01273 -0.02204 0.00033 0.00006 -0.00014 64 2PY -0.03680 -0.04646 0.00112 0.00007 -0.00082 65 2PZ -0.00759 -0.00611 0.00025 -0.00009 -0.00043 66 3S 0.04862 0.03893 -0.00021 0.00095 0.00022 67 3PX 0.00042 -0.00684 0.00008 0.00028 -0.00013 68 3PY -0.02888 -0.03031 0.00066 -0.00038 -0.00039 69 3PZ -0.01449 -0.01021 -0.00004 -0.00034 -0.00040 70 4XX -0.00167 -0.00205 0.00004 0.00002 -0.00003 71 4YY 0.00092 0.00143 -0.00001 0.00000 0.00001 72 4ZZ 0.00029 0.00039 -0.00003 -0.00001 0.00004 73 4XY -0.00217 -0.00197 0.00007 -0.00002 -0.00004 74 4XZ 0.00022 0.00065 0.00000 -0.00001 -0.00001 75 4YZ 0.00194 0.00217 -0.00007 -0.00001 0.00006 76 10 H 1S 0.00298 0.00298 0.00000 0.00006 -0.00007 77 2S 0.00114 -0.00011 -0.00017 0.00020 -0.00015 78 3PX 0.00002 -0.00015 0.00001 0.00000 0.00000 79 3PY -0.00062 -0.00084 0.00003 0.00000 -0.00001 80 3PZ 0.00014 0.00006 0.00000 0.00001 0.00000 81 11 H 1S 0.00305 0.00342 -0.00005 -0.00009 -0.00005 82 2S 0.00088 0.00026 -0.00003 -0.00011 0.00029 83 3PX -0.00021 -0.00035 0.00001 0.00000 -0.00001 84 3PY -0.00038 -0.00058 0.00001 0.00000 -0.00002 85 3PZ -0.00047 -0.00041 0.00000 0.00000 0.00000 86 12 H 1S -0.01574 -0.02362 0.00053 0.00003 -0.00031 87 2S -0.02362 -0.02582 0.00056 -0.00020 -0.00046 88 3PX 0.00024 0.00045 -0.00001 0.00000 0.00001 89 3PY -0.00047 -0.00039 0.00002 0.00001 -0.00002 90 3PZ -0.00031 -0.00046 0.00002 0.00000 -0.00002 91 13 S 1S -0.00367 -0.00511 0.00014 -0.00025 -0.00006 92 2S 0.01666 0.02055 -0.00075 0.00071 0.00029 93 2PX -0.01278 -0.01705 0.00136 0.00048 -0.00079 94 2PY -0.00995 -0.02401 0.00084 0.00038 -0.00062 95 2PZ 0.00073 0.00015 -0.00067 -0.00053 0.00076 96 3S -0.03860 -0.03607 0.00171 -0.00095 -0.00105 97 3PX 0.03607 0.03965 -0.00445 -0.00152 0.00269 98 3PY 0.03204 0.05591 -0.00390 -0.00176 0.00251 99 3PZ -0.00165 -0.00029 0.00205 0.00123 -0.00189 100 4S -0.04951 -0.03249 0.00061 -0.00274 0.00008 101 4PX 0.01810 0.01087 -0.00067 0.00048 0.00109 102 4PY -0.00348 0.00196 -0.00101 -0.00028 0.00058 103 4PZ -0.00926 -0.00344 0.00087 -0.00016 -0.00094 104 5XX -0.00807 -0.00891 -0.00009 0.00024 -0.00043 105 5YY 0.01730 0.01418 0.00006 0.00029 0.00024 106 5ZZ -0.00574 -0.00355 0.00005 -0.00031 0.00017 107 5XY 0.01074 0.00333 0.00051 0.00070 -0.00003 108 5XZ 0.00690 0.00666 -0.00047 -0.00012 -0.00001 109 5YZ 0.00332 0.00647 -0.00044 -0.00021 0.00006 56 57 58 59 60 56 8 H 1S 0.21043 57 2S 0.13595 0.10205 58 3PX 0.00020 -0.00007 0.00013 59 3PY 0.00011 -0.00004 0.00001 0.00012 60 3PZ -0.00887 -0.00456 0.00001 0.00000 0.00051 61 9 C 1S 0.00440 0.00231 -0.00012 -0.00014 -0.00008 62 2S -0.00722 -0.00545 0.00021 0.00005 0.00020 63 2PX 0.00234 0.00546 0.00015 0.00026 -0.00050 64 2PY 0.01704 0.01910 -0.00018 0.00062 -0.00050 65 2PZ 0.00103 0.01941 0.00019 0.00073 0.00037 66 3S -0.02887 -0.02293 -0.00004 -0.00080 0.00085 67 3PX -0.00578 -0.00180 -0.00002 0.00001 -0.00005 68 3PY 0.01523 0.01455 0.00013 0.00051 -0.00040 69 3PZ -0.00092 0.00713 0.00008 0.00068 0.00019 70 4XX 0.00059 -0.00019 0.00000 0.00003 -0.00005 71 4YY -0.00140 -0.00252 0.00006 0.00000 0.00000 72 4ZZ 0.00146 0.00278 -0.00005 -0.00003 0.00001 73 4XY 0.00025 0.00002 0.00007 0.00007 -0.00004 74 4XZ -0.00056 -0.00051 0.00001 0.00000 0.00004 75 4YZ -0.00029 0.00014 -0.00005 -0.00008 0.00004 76 10 H 1S -0.00061 -0.00480 -0.00013 -0.00007 0.00012 77 2S -0.00309 -0.00581 -0.00030 0.00000 0.00008 78 3PX -0.00002 -0.00010 0.00000 0.00000 0.00000 79 3PY 0.00032 0.00047 0.00001 0.00001 -0.00001 80 3PZ 0.00001 0.00029 0.00000 0.00001 0.00001 81 11 H 1S 0.00119 0.01499 0.00004 0.00030 0.00031 82 2S 0.01499 0.02659 -0.00023 -0.00004 -0.00004 83 3PX -0.00025 -0.00008 0.00001 0.00000 0.00000 84 3PY -0.00018 0.00022 -0.00002 0.00000 0.00002 85 3PZ 0.00031 -0.00004 -0.00001 -0.00001 -0.00001 86 12 H 1S 0.00305 0.00088 0.00022 0.00037 -0.00047 87 2S 0.00342 0.00026 0.00033 0.00058 -0.00041 88 3PX 0.00006 0.00008 0.00000 -0.00001 0.00000 89 3PY 0.00009 0.00008 0.00001 0.00001 0.00000 90 3PZ -0.00005 0.00029 0.00001 0.00002 0.00000 91 13 S 1S -0.00065 0.00036 -0.00005 -0.00003 0.00024 92 2S 0.00108 -0.00491 -0.00011 -0.00006 -0.00057 93 2PX -0.01364 -0.01839 0.00132 0.00063 -0.00011 94 2PY -0.00781 -0.01053 0.00063 0.00058 -0.00006 95 2PZ 0.02104 0.04805 -0.00119 -0.00068 0.00029 96 3S -0.01237 0.01560 0.00071 0.00040 0.00106 97 3PX 0.03664 0.04206 -0.00422 -0.00219 0.00060 98 3PY 0.02098 0.02408 -0.00219 -0.00165 0.00035 99 3PZ -0.06193 -0.12438 0.00474 0.00272 -0.00129 100 4S 0.03025 0.04897 0.00044 0.00025 0.00069 101 4PX 0.02605 0.01767 -0.00076 -0.00061 -0.00104 102 4PY 0.01492 0.01012 -0.00061 -0.00004 -0.00059 103 4PZ -0.02868 -0.05125 0.00207 0.00118 -0.00002 104 5XX -0.00787 -0.00817 -0.00018 0.00041 -0.00004 105 5YY -0.00465 -0.00409 0.00000 -0.00051 0.00022 106 5ZZ 0.01018 0.00714 0.00022 0.00013 -0.00028 107 5XY -0.00317 -0.00402 0.00040 -0.00012 -0.00025 108 5XZ -0.01000 -0.00375 -0.00043 -0.00028 0.00063 109 5YZ -0.00573 -0.00215 -0.00028 -0.00011 0.00036 61 62 63 64 65 61 9 C 1S 2.05303 62 2S -0.05811 0.31052 63 2PX -0.00004 0.00009 0.43233 64 2PY -0.01308 0.02554 -0.00031 0.33815 65 2PZ -0.00568 0.01244 -0.00015 -0.04558 0.41096 66 3S -0.19492 0.31287 0.00000 0.00035 -0.00636 67 3PX 0.00003 -0.00003 0.21552 -0.00021 -0.00008 68 3PY 0.00966 -0.01031 -0.00021 0.15192 -0.02456 69 3PZ 0.00175 -0.00033 -0.00010 -0.02862 0.19437 70 4XX -0.01455 -0.00679 0.00011 0.01324 -0.01176 71 4YY -0.01539 -0.00688 -0.00012 -0.01609 -0.00815 72 4ZZ -0.01472 -0.00688 -0.00001 -0.00452 0.01672 73 4XY 0.00000 0.00000 0.01224 -0.00015 0.00001 74 4XZ 0.00000 0.00000 -0.01594 0.00002 -0.00002 75 4YZ -0.00034 -0.00024 0.00002 -0.01085 -0.00722 76 10 H 1S -0.05858 0.11372 -0.22005 0.12396 -0.08863 77 2S -0.01234 0.03316 -0.14675 0.09057 -0.05712 78 3PX -0.00486 0.00877 -0.00222 0.00590 -0.00370 79 3PY 0.00268 -0.00499 0.00715 0.00215 0.00237 80 3PZ -0.00194 0.00355 -0.00327 0.00184 0.00563 81 11 H 1S -0.05860 0.11469 -0.00010 -0.03306 0.26534 82 2S -0.01055 0.03019 -0.00003 -0.01031 0.19265 83 3PX 0.00000 0.00000 0.00699 0.00000 0.00000 84 3PY -0.00069 0.00116 0.00000 0.00628 -0.00076 85 3PZ 0.00573 -0.01053 0.00000 0.00075 -0.00814 86 12 H 1S -0.05858 0.11372 0.22087 0.12250 -0.08864 87 2S -0.01234 0.03316 0.14734 0.08959 -0.05713 88 3PX 0.00487 -0.00880 -0.00230 -0.00587 0.00372 89 3PY 0.00265 -0.00493 -0.00712 0.00224 0.00235 90 3PZ -0.00194 0.00355 0.00328 0.00182 0.00563 91 13 S 1S -0.00045 0.00044 -0.00004 -0.01256 -0.00398 92 2S 0.00208 -0.00171 0.00019 0.05646 0.01521 93 2PX 0.00007 -0.00012 -0.00687 0.00045 0.00020 94 2PY 0.02122 -0.03549 0.00045 0.12750 0.06127 95 2PZ 0.01200 -0.02426 0.00023 0.06867 0.03282 96 3S 0.00214 -0.01583 -0.00036 -0.10817 -0.03741 97 3PX -0.00016 0.00030 0.00959 -0.00114 -0.00052 98 3PY -0.04808 0.09014 -0.00114 -0.33461 -0.15522 99 3PZ -0.02890 0.06173 -0.00059 -0.17894 -0.09410 100 4S 0.03716 -0.05110 -0.00017 -0.04918 0.06013 101 4PX 0.00003 -0.00004 0.02905 -0.00029 -0.00016 102 4PY 0.00805 -0.01099 -0.00029 -0.05966 -0.04809 103 4PZ 0.00164 0.00839 -0.00026 -0.07892 -0.03402 104 5XX 0.00551 -0.01131 0.00027 0.02340 0.00497 105 5YY -0.01040 0.01896 -0.00025 -0.01749 -0.02795 106 5ZZ 0.00040 -0.00134 -0.00002 -0.00709 0.01718 107 5XY -0.00006 0.00012 0.03373 -0.00027 -0.00013 108 5XZ -0.00003 0.00006 0.00433 -0.00015 0.00002 109 5YZ -0.00894 0.01679 -0.00015 -0.03923 0.00503 66 67 68 69 70 66 3S 0.34362 67 3PX -0.00010 0.10841 68 3PY -0.02911 -0.00012 0.07341 69 3PZ -0.01297 -0.00004 -0.01323 0.09424 70 4XX -0.00635 0.00005 0.00641 -0.00558 0.00109 71 4YY -0.00465 -0.00006 -0.00651 -0.00315 -0.00008 72 4ZZ -0.00632 -0.00001 -0.00179 0.00778 -0.00035 73 4XY 0.00001 0.00589 -0.00007 0.00001 0.00000 74 4XZ 0.00000 -0.00796 0.00001 -0.00001 0.00000 75 4YZ 0.00115 0.00001 -0.00472 -0.00339 -0.00030 76 10 H 1S 0.11240 -0.10938 0.04871 -0.04595 0.00434 77 2S 0.02849 -0.07215 0.03916 -0.02806 0.00415 78 3PX 0.00885 -0.00111 0.00207 -0.00203 0.00012 79 3PY -0.00550 0.00357 0.00134 0.00116 0.00014 80 3PZ 0.00326 -0.00162 0.00054 0.00253 -0.00014 81 11 H 1S 0.10748 -0.00008 -0.02523 0.12276 -0.01021 82 2S 0.02107 -0.00002 -0.00763 0.08822 -0.00615 83 3PX 0.00000 0.00350 0.00000 0.00000 0.00000 84 3PY 0.00091 0.00000 0.00272 -0.00056 0.00022 85 3PZ -0.01059 0.00000 0.00116 -0.00365 0.00044 86 12 H 1S 0.11241 0.10970 0.04798 -0.04596 0.00442 87 2S 0.02849 0.07240 0.03868 -0.02806 0.00421 88 3PX -0.00889 -0.00115 -0.00205 0.00204 -0.00012 89 3PY -0.00544 -0.00355 0.00138 0.00115 0.00013 90 3PZ 0.00326 0.00162 0.00053 0.00253 -0.00014 91 13 S 1S -0.00772 0.00001 0.00233 -0.00085 -0.00039 92 2S 0.03185 -0.00002 -0.00535 0.00276 0.00249 93 2PX -0.00021 -0.00575 0.00023 0.00009 0.00004 94 2PY -0.06420 0.00023 0.06417 0.02799 0.00475 95 2PZ -0.02982 0.00011 0.03207 0.00835 0.00095 96 3S -0.06038 -0.00001 -0.00392 -0.00991 -0.00663 97 3PX 0.00044 0.01102 -0.00058 -0.00024 -0.00009 98 3PY 0.13393 -0.00058 -0.16477 -0.07096 -0.01169 99 3PZ 0.07017 -0.00027 -0.08137 -0.02604 -0.00145 100 4S -0.08510 0.00001 0.00306 0.03119 -0.00423 101 4PX -0.00003 0.01515 -0.00014 -0.00007 -0.00001 102 4PY -0.00787 -0.00014 -0.02653 -0.01990 -0.00093 103 4PZ 0.01064 -0.00011 -0.03446 -0.00790 -0.00056 104 5XX -0.01585 0.00014 0.01151 0.00449 0.00123 105 5YY 0.02815 -0.00013 -0.01057 -0.01555 -0.00051 106 5ZZ -0.00476 -0.00001 -0.00222 0.00855 -0.00052 107 5XY 0.00017 0.01709 -0.00014 -0.00008 0.00000 108 5XZ 0.00007 0.00384 -0.00008 0.00001 -0.00001 109 5YZ 0.02203 -0.00008 -0.02037 0.00284 -0.00203 71 72 73 74 75 71 4YY 0.00139 72 4ZZ -0.00006 0.00117 73 4XY 0.00000 0.00000 0.00052 74 4XZ 0.00000 0.00000 -0.00042 0.00060 75 4YZ 0.00064 -0.00005 0.00001 0.00000 0.00073 76 10 H 1S -0.00538 -0.00695 -0.00654 0.00808 -0.00231 77 2S -0.00328 -0.00405 -0.00478 0.00531 -0.00227 78 3PX -0.00032 -0.00037 -0.00007 0.00008 -0.00010 79 3PY -0.00009 0.00017 0.00018 -0.00027 -0.00015 80 3PZ -0.00028 0.00015 -0.00011 0.00012 -0.00017 81 11 H 1S -0.00694 0.00909 0.00001 -0.00001 -0.00375 82 2S -0.00558 0.00849 0.00000 -0.00001 -0.00253 83 3PX 0.00000 0.00000 0.00020 -0.00026 0.00000 84 3PY -0.00033 -0.00006 0.00000 0.00000 -0.00016 85 3PZ 0.00031 -0.00011 0.00000 0.00000 0.00012 86 12 H 1S -0.00545 -0.00695 0.00646 -0.00809 -0.00226 87 2S -0.00333 -0.00405 0.00472 -0.00533 -0.00223 88 3PX 0.00032 0.00037 -0.00006 0.00008 0.00010 89 3PY -0.00009 0.00017 -0.00018 0.00027 -0.00016 90 3PZ -0.00028 0.00015 0.00011 -0.00012 -0.00017 91 13 S 1S 0.00129 0.00064 0.00001 0.00001 0.00152 92 2S -0.00596 -0.00246 -0.00003 -0.00002 -0.00703 93 2PX -0.00005 0.00000 0.00421 0.00167 -0.00003 94 2PY -0.00800 0.00040 -0.00006 -0.00003 -0.00868 95 2PZ -0.00858 0.00580 -0.00004 0.00000 0.00097 96 3S 0.00963 0.00370 0.00006 0.00005 0.01403 97 3PX 0.00011 -0.00001 -0.00958 -0.00245 0.00007 98 3PY 0.01504 -0.00211 0.00013 0.00007 0.01791 99 3PZ 0.01850 -0.01534 0.00008 -0.00001 -0.00267 100 4S 0.00184 0.00683 0.00002 0.00002 0.00482 101 4PX 0.00002 0.00000 -0.00107 -0.00157 0.00002 102 4PY 0.00362 -0.00067 0.00002 0.00002 0.00350 103 4PZ 0.00797 -0.00585 0.00003 0.00000 -0.00125 104 5XX -0.00070 -0.00018 0.00000 -0.00001 -0.00121 105 5YY 0.00102 -0.00111 0.00000 0.00001 0.00151 106 5ZZ 0.00005 0.00063 0.00000 0.00000 -0.00048 107 5XY 0.00000 0.00000 0.00154 -0.00110 0.00001 108 5XZ 0.00001 0.00000 -0.00095 -0.00032 0.00001 109 5YZ 0.00119 0.00043 0.00002 0.00001 0.00159 76 77 78 79 80 76 10 H 1S 0.20877 77 2S 0.12716 0.08513 78 3PX 0.00680 0.00343 0.00037 79 3PY -0.00514 -0.00256 -0.00016 0.00025 80 3PZ 0.00244 0.00128 0.00010 -0.00006 0.00016 81 11 H 1S -0.02121 -0.02915 0.00053 -0.00039 0.00474 82 2S -0.03115 -0.02513 -0.00092 0.00071 0.00297 83 3PX -0.00357 -0.00239 -0.00004 0.00011 -0.00005 84 3PY 0.00249 0.00166 0.00013 0.00003 0.00004 85 3PZ -0.00195 0.00013 -0.00022 0.00013 -0.00022 86 12 H 1S -0.01686 -0.02464 0.00452 0.00208 -0.00095 87 2S -0.02464 -0.01930 0.00191 0.00219 -0.00105 88 3PX -0.00450 -0.00190 -0.00035 0.00009 -0.00006 89 3PY 0.00211 0.00220 -0.00009 0.00000 0.00005 90 3PZ -0.00095 -0.00105 0.00006 0.00005 0.00010 91 13 S 1S -0.00367 -0.00511 -0.00029 0.00001 -0.00006 92 2S 0.01666 0.02055 0.00099 0.00030 0.00029 93 2PX -0.00222 -0.01227 0.00005 -0.00008 -0.00014 94 2PY 0.01604 0.02678 0.00028 0.00169 0.00099 95 2PZ 0.00073 0.00015 -0.00012 0.00085 0.00076 96 3S -0.03861 -0.03607 -0.00168 -0.00100 -0.00105 97 3PX 0.00972 0.02860 -0.00009 0.00138 0.00083 98 3PY -0.04726 -0.06231 -0.00100 -0.00613 -0.00359 99 3PZ -0.00164 -0.00029 0.00004 -0.00239 -0.00189 100 4S -0.04950 -0.03248 -0.00267 0.00084 0.00007 101 4PX -0.01207 -0.00373 -0.00015 0.00071 -0.00004 102 4PY -0.01393 -0.01040 -0.00078 -0.00080 -0.00123 103 4PZ -0.00926 -0.00344 -0.00057 -0.00068 -0.00094 104 5XX 0.00290 0.00591 -0.00003 0.00044 0.00010 105 5YY 0.00633 -0.00065 0.00051 -0.00067 -0.00028 106 5ZZ -0.00574 -0.00355 -0.00029 0.00011 0.00017 107 5XY -0.01805 -0.01321 -0.00016 0.00047 -0.00032 108 5XZ -0.00058 0.00227 -0.00003 0.00019 0.00006 109 5YZ -0.00764 -0.00901 -0.00013 -0.00065 -0.00002 81 82 83 84 85 81 11 H 1S 0.21043 82 2S 0.13595 0.10205 83 3PX 0.00000 0.00000 0.00011 84 3PY -0.00023 0.00008 0.00000 0.00013 85 3PZ -0.00887 -0.00456 0.00000 -0.00001 0.00051 86 12 H 1S -0.02121 -0.03115 0.00358 0.00246 -0.00195 87 2S -0.02915 -0.02513 0.00240 0.00164 0.00013 88 3PX -0.00053 0.00092 -0.00004 -0.00013 0.00022 89 3PY -0.00038 0.00070 -0.00011 0.00003 0.00013 90 3PZ 0.00474 0.00297 0.00005 0.00004 -0.00022 91 13 S 1S -0.00065 0.00036 0.00000 0.00006 0.00024 92 2S 0.00108 -0.00491 0.00000 0.00013 -0.00057 93 2PX 0.00005 0.00007 0.00022 0.00000 0.00000 94 2PY 0.01571 0.02119 0.00000 0.00168 0.00012 95 2PZ 0.02104 0.04805 0.00000 0.00137 0.00029 96 3S -0.01237 0.01560 0.00000 -0.00081 0.00106 97 3PX -0.00014 -0.00016 -0.00040 -0.00002 0.00000 98 3PY -0.04222 -0.04846 -0.00002 -0.00547 -0.00069 99 3PZ -0.06193 -0.12438 -0.00002 -0.00547 -0.00129 100 4S 0.03024 0.04897 0.00000 -0.00051 0.00069 101 4PX -0.00010 -0.00007 0.00031 0.00000 0.00000 102 4PY -0.03002 -0.02037 0.00000 -0.00111 0.00119 103 4PZ -0.02868 -0.05125 -0.00001 -0.00238 -0.00002 104 5XX -0.00308 -0.00210 0.00000 0.00039 0.00034 105 5YY -0.00944 -0.01016 0.00000 -0.00019 -0.00016 106 5ZZ 0.01018 0.00714 0.00000 -0.00025 -0.00028 107 5XY -0.00002 -0.00003 0.00059 0.00000 0.00000 108 5XZ 0.00004 0.00001 0.00005 0.00000 0.00000 109 5YZ 0.01153 0.00433 0.00000 -0.00059 -0.00073 86 87 88 89 90 86 12 H 1S 0.20877 87 2S 0.12716 0.08513 88 3PX -0.00683 -0.00345 0.00037 89 3PY -0.00510 -0.00254 0.00016 0.00024 90 3PZ 0.00244 0.00128 -0.00010 -0.00006 0.00016 91 13 S 1S -0.00367 -0.00511 0.00029 0.00001 -0.00006 92 2S 0.01666 0.02055 -0.00099 0.00031 0.00029 93 2PX 0.00233 0.01244 0.00005 0.00009 0.00015 94 2PY 0.01603 0.02669 -0.00027 0.00169 0.00099 95 2PZ 0.00073 0.00015 0.00013 0.00085 0.00076 96 3S -0.03861 -0.03607 0.00167 -0.00101 -0.00105 97 3PX -0.01003 -0.02901 -0.00009 -0.00142 -0.00085 98 3PY -0.04719 -0.06211 0.00096 -0.00612 -0.00358 99 3PZ -0.00164 -0.00029 -0.00005 -0.00239 -0.00189 100 4S -0.04950 -0.03249 0.00268 0.00083 0.00007 101 4PX 0.01198 0.00367 -0.00014 -0.00071 0.00004 102 4PY -0.01401 -0.01042 0.00078 -0.00080 -0.00123 103 4PZ -0.00926 -0.00344 0.00057 -0.00068 -0.00094 104 5XX 0.00311 0.00606 0.00003 0.00043 0.00010 105 5YY 0.00612 -0.00080 -0.00051 -0.00066 -0.00029 106 5ZZ -0.00574 -0.00355 0.00029 0.00011 0.00017 107 5XY 0.01808 0.01316 -0.00016 -0.00048 0.00031 108 5XZ 0.00053 -0.00233 -0.00003 -0.00019 -0.00006 109 5YZ -0.00764 -0.00899 0.00013 -0.00065 -0.00002 91 92 93 94 95 91 13 S 1S 2.15359 92 2S -0.59981 2.35105 93 2PX 0.00000 0.00000 2.05839 94 2PY 0.00000 0.00000 0.00000 2.05839 95 2PZ 0.00738 -0.03196 0.00000 0.00000 2.09494 96 3S 0.02888 -0.38953 0.00000 0.00000 0.08886 97 3PX 0.00000 0.00000 -0.18608 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.18608 0.00000 99 3PZ -0.02034 0.08808 0.00000 0.00000 -0.28728 100 4S 0.07329 -0.27894 0.00000 0.00000 0.07597 101 4PX 0.00000 0.00000 -0.06609 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 -0.06609 -0.00001 103 4PZ -0.00344 0.02484 0.00000 0.00000 -0.15996 104 5XX 0.02636 -0.03456 0.00015 0.01493 -0.00319 105 5YY 0.02636 -0.03456 -0.00015 -0.01493 -0.00319 106 5ZZ 0.02403 -0.02443 0.00000 0.00000 -0.00454 107 5XY 0.00000 0.00000 0.01724 -0.00017 0.00000 108 5XZ 0.00000 0.00000 -0.02121 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 -0.02121 0.00000 96 97 98 99 100 96 3S 1.21260 97 3PX 0.00000 0.65307 98 3PY -0.00001 0.00000 0.65309 99 3PZ -0.23264 0.00000 0.00000 0.92393 100 4S 0.45096 0.00001 -0.00001 -0.20339 0.24137 101 4PX 0.00000 0.12290 0.00000 0.00000 0.00000 102 4PY -0.00001 0.00000 0.12291 0.00003 -0.00001 103 4PZ -0.11562 0.00001 0.00000 0.38098 -0.07975 104 5XX -0.00136 -0.00042 -0.04289 0.00683 -0.00622 105 5YY -0.00136 0.00043 0.04289 0.00682 -0.00622 106 5ZZ -0.02635 0.00000 0.00000 0.01458 0.00149 107 5XY 0.00000 -0.04952 0.00049 0.00000 0.00000 108 5XZ 0.00000 0.06297 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.06297 0.00000 0.00000 101 102 103 104 105 101 4PX 0.03091 102 4PY 0.00000 0.03091 103 4PZ 0.00000 0.00001 0.16193 104 5XX -0.00005 -0.00459 0.00203 0.00831 105 5YY 0.00005 0.00459 0.00203 -0.00460 0.00831 106 5ZZ 0.00000 0.00000 0.00787 -0.00093 -0.00093 107 5XY -0.00530 0.00005 0.00000 0.00000 0.00000 108 5XZ 0.00989 0.00000 0.00000 -0.00004 0.00004 109 5YZ 0.00000 0.00989 0.00000 -0.00361 0.00361 106 107 108 109 106 5ZZ 0.00397 107 5XY 0.00000 0.00861 108 5XZ 0.00000 -0.00417 0.00792 109 5YZ 0.00000 0.00004 0.00000 0.00792 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05303 2 2S -0.01273 0.31052 3 2PX 0.00000 0.00000 0.36196 4 2PY 0.00000 0.00000 0.00000 0.40852 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.41096 6 3S -0.03592 0.25413 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09572 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11363 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11074 10 4XX -0.00120 -0.00487 0.00000 0.00000 0.00000 11 4YY -0.00117 -0.00484 0.00000 0.00000 0.00000 12 4ZZ -0.00116 -0.00489 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 -0.00190 0.03101 0.06619 0.02195 0.01042 17 2S -0.00114 0.01576 0.03335 0.01007 0.00485 18 3PX -0.00018 0.00210 0.00092 0.00114 0.00053 19 3PY -0.00006 0.00069 0.00089 0.00019 0.00015 20 3PZ -0.00003 0.00033 0.00044 0.00015 0.00056 21 3 H 1S -0.00191 0.03129 0.00079 0.00027 0.09740 22 2S -0.00097 0.01435 0.00018 0.00006 0.05100 23 3PX 0.00000 0.00002 0.00096 0.00000 -0.00003 24 3PY 0.00000 0.00001 0.00000 0.00103 -0.00001 25 3PZ -0.00026 0.00306 0.00002 0.00001 0.00292 26 4 H 1S -0.00190 0.03101 -0.00001 0.08815 0.01042 27 2S -0.00114 0.01576 0.00001 0.04342 0.00484 28 3PX 0.00000 0.00000 0.00102 0.00001 0.00000 29 3PY -0.00024 0.00279 0.00000 0.00210 0.00068 30 3PZ -0.00003 0.00033 0.00000 0.00058 0.00056 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 33 2PX 0.00000 -0.00002 -0.00020 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.00014 -0.00185 0.00000 0.00000 37 3PX 0.00003 -0.00048 -0.00342 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00001 -0.00005 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 40 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00002 0.00012 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 0.00001 -0.00013 0.00006 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 0.00000 -0.00009 -0.00041 0.00000 0.00016 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 63 2PX 0.00000 -0.00001 -0.00001 -0.00004 0.00000 64 2PY 0.00000 -0.00001 -0.00004 -0.00011 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.00014 -0.00021 -0.00164 0.00000 67 3PX 0.00002 -0.00026 -0.00001 -0.00022 0.00000 68 3PY 0.00001 -0.00023 -0.00107 -0.00216 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.00001 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 0.00002 0.00004 0.00008 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 -0.00009 -0.00015 -0.00026 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 0.00000 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 0.00001 -0.00004 -0.00003 0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 S 1S 0.00000 0.00000 0.00001 0.00000 0.00000 92 2S 0.00000 -0.00001 -0.00037 -0.00013 -0.00006 93 2PX 0.00000 -0.00011 -0.00060 -0.00026 -0.00022 94 2PY 0.00000 -0.00004 -0.00026 -0.00004 -0.00008 95 2PZ 0.00000 -0.00005 -0.00025 -0.00008 -0.00004 96 3S 0.00002 -0.00146 0.00968 0.00327 0.00214 97 3PX -0.00063 0.01058 0.02828 0.01436 0.01226 98 3PY -0.00021 0.00358 0.01437 0.00039 0.00415 99 3PZ -0.00024 0.00464 0.01413 0.00478 -0.00002 100 4S 0.00137 -0.01152 0.00525 0.00178 -0.00411 101 4PX 0.00046 -0.00320 0.00205 0.00425 0.00436 102 4PY 0.00016 -0.00108 0.00425 0.00046 0.00147 103 4PZ 0.00006 0.00157 0.00715 0.00242 -0.00259 104 5XX -0.00003 0.00107 -0.00062 0.00218 0.00160 105 5YY 0.00000 -0.00017 0.00010 -0.00028 0.00013 106 5ZZ 0.00000 -0.00006 0.00041 0.00014 -0.00013 107 5XY -0.00003 0.00112 0.00237 -0.00009 0.00107 108 5XZ -0.00003 0.00102 0.00244 0.00123 -0.00007 109 5YZ -0.00001 0.00034 0.00123 0.00008 -0.00002 6 7 8 9 10 6 3S 0.34363 7 3PX 0.00000 0.08226 8 3PY 0.00000 0.00000 0.09956 9 3PZ 0.00000 0.00000 0.00000 0.09424 10 4XX -0.00320 0.00000 0.00000 0.00000 0.00111 11 4YY -0.00373 0.00000 0.00000 0.00000 0.00004 12 4ZZ -0.00398 0.00000 0.00000 0.00000 -0.00004 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 0.04231 0.04123 0.01679 0.00755 0.00068 17 2S 0.02005 0.03372 0.01159 0.00522 0.00088 18 3PX 0.00131 -0.00005 0.00031 0.00014 0.00001 19 3PY 0.00039 0.00017 0.00029 0.00004 -0.00006 20 3PZ 0.00018 0.00009 0.00004 0.00045 -0.00003 21 3 H 1S 0.04046 0.00085 0.00029 0.06297 -0.00092 22 2S 0.01483 0.00029 0.00010 0.05123 -0.00201 23 3PX 0.00001 0.00059 0.00000 -0.00001 0.00000 24 3PY 0.00000 0.00000 0.00067 0.00000 0.00000 25 3PZ 0.00182 0.00002 0.00001 0.00017 -0.00004 26 4 H 1S 0.04231 -0.00004 0.05807 0.00755 -0.00092 27 2S 0.02005 -0.00001 0.04532 0.00522 -0.00175 28 3PX 0.00000 0.00065 0.00000 0.00000 0.00000 29 3PY 0.00171 0.00000 0.00007 0.00018 -0.00003 30 3PZ 0.00018 0.00000 0.00013 0.00045 -0.00001 31 5 C 1S 0.00000 0.00003 0.00000 0.00000 0.00000 32 2S -0.00014 -0.00049 0.00000 0.00000 0.00000 33 2PX -0.00185 -0.00341 -0.00001 0.00000 0.00001 34 2PY 0.00000 0.00000 -0.00005 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 36 3S -0.00046 -0.00511 0.00001 0.00000 0.00008 37 3PX -0.00509 -0.00723 -0.00001 0.00000 0.00025 38 3PY -0.00001 0.00001 -0.00019 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00024 0.00000 40 4XX 0.00008 0.00025 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 42 4ZZ -0.00003 -0.00007 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00003 0.00007 0.00001 0.00000 0.00000 47 2S 0.00056 0.00120 0.00005 0.00004 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 -0.00005 -0.00004 -0.00007 -0.00003 0.00000 52 2S -0.00004 -0.00024 0.00002 -0.00005 -0.00002 53 3PX -0.00001 -0.00001 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 -0.00027 -0.00033 -0.00001 -0.00001 0.00000 57 2S -0.00170 -0.00181 -0.00003 0.00044 -0.00004 58 3PX -0.00001 -0.00001 0.00000 0.00001 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 0.00003 0.00000 0.00000 62 2S -0.00014 0.00002 -0.00050 0.00000 0.00000 63 2PX -0.00070 -0.00015 -0.00052 0.00000 0.00000 64 2PY -0.00115 -0.00138 -0.00141 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 66 3S -0.00046 -0.00018 -0.00492 0.00000 -0.00003 67 3PX -0.00234 -0.00007 -0.00037 0.00000 -0.00002 68 3PY -0.00276 -0.00337 -0.00362 0.00000 -0.00009 69 3PZ 0.00000 0.00000 0.00000 -0.00024 0.00000 70 4XX 0.00006 0.00004 0.00007 0.00000 0.00000 71 4YY -0.00002 0.00000 -0.00002 0.00000 0.00000 72 4ZZ -0.00003 -0.00004 -0.00003 0.00000 0.00000 73 4XY 0.00004 0.00003 0.00009 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 0.00003 0.00005 0.00003 0.00000 0.00000 77 2S 0.00056 0.00057 0.00068 0.00004 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 -0.00027 -0.00026 -0.00007 -0.00001 0.00000 82 2S -0.00170 -0.00108 -0.00076 0.00044 -0.00002 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S -0.00005 0.00003 -0.00013 -0.00003 0.00000 87 2S -0.00004 -0.00003 -0.00019 -0.00005 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 S 1S -0.00004 -0.00003 -0.00001 0.00001 0.00000 92 2S 0.00156 0.00047 0.00016 -0.00015 -0.00002 93 2PX -0.00098 -0.00096 -0.00065 -0.00049 -0.00001 94 2PY -0.00033 -0.00065 0.00004 -0.00017 -0.00002 95 2PZ -0.00029 -0.00056 -0.00019 0.00004 -0.00002 96 3S -0.01493 0.00122 0.00041 0.00198 0.00060 97 3PX 0.02489 0.01602 0.01458 0.01113 0.00044 98 3PY 0.00842 0.01458 -0.00280 0.00377 0.00115 99 3PZ 0.00835 0.01277 0.00432 -0.00246 0.00142 100 4S -0.03655 -0.00103 -0.00035 -0.00671 0.00006 101 4PX -0.00317 -0.00002 0.00444 0.00401 0.00042 102 4PY -0.00107 0.00444 0.00129 0.00136 0.00036 103 4PZ 0.00275 0.00695 0.00235 -0.00232 0.00103 104 5XX 0.00348 -0.00051 0.00284 0.00208 0.00012 105 5YY -0.00075 0.00038 -0.00127 0.00009 -0.00007 106 5ZZ -0.00075 0.00053 0.00018 -0.00072 -0.00001 107 5XY 0.00152 0.00080 0.00006 0.00067 -0.00002 108 5XZ 0.00125 0.00079 0.00070 0.00011 0.00000 109 5YZ 0.00042 0.00070 -0.00005 0.00004 0.00007 11 12 13 14 15 11 4YY 0.00096 12 4ZZ -0.00009 0.00117 13 4XY 0.00000 0.00000 0.00079 14 4XZ 0.00000 0.00000 0.00000 0.00069 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 16 2 H 1S -0.00057 -0.00105 0.00182 0.00093 0.00051 17 2S -0.00047 -0.00145 0.00033 0.00017 0.00007 18 3PX -0.00004 -0.00005 0.00003 0.00001 0.00004 19 3PY 0.00000 -0.00002 -0.00001 0.00002 0.00000 20 3PZ -0.00002 -0.00001 0.00002 -0.00003 0.00000 21 3 H 1S -0.00111 0.00411 0.00000 0.00014 0.00005 22 2S -0.00211 0.00366 0.00000 0.00002 0.00001 23 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 -0.00007 25 3PZ -0.00005 0.00005 0.00000 0.00001 0.00000 26 4 H 1S 0.00286 -0.00105 -0.00001 0.00000 0.00144 27 2S 0.00248 -0.00145 0.00000 0.00000 0.00024 28 3PX 0.00000 0.00000 -0.00007 0.00002 0.00000 29 3PY 0.00003 -0.00007 0.00000 0.00000 0.00004 30 3PZ -0.00002 -0.00001 0.00000 0.00000 -0.00003 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.00003 0.00000 0.00000 0.00000 37 3PX -0.00003 -0.00007 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 57 2S -0.00001 0.00003 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 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00012 -0.00003 -0.00001 0.00000 0.00000 67 3PX 0.00004 0.00001 0.00000 0.00000 0.00000 68 3PY 0.00026 -0.00008 0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 82 2S -0.00001 0.00003 -0.00001 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 0.00000 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00002 -0.00003 -0.00001 93 2PX 0.00000 0.00000 -0.00003 -0.00003 -0.00001 94 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 95 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 96 3S -0.00017 0.00024 0.00053 0.00076 0.00026 97 3PX -0.00007 -0.00020 0.00122 0.00106 0.00059 98 3PY -0.00024 -0.00007 0.00004 0.00059 0.00002 99 3PZ 0.00022 -0.00037 0.00066 -0.00002 -0.00001 100 4S -0.00047 0.00119 0.00011 0.00014 0.00005 101 4PX 0.00017 -0.00016 0.00004 0.00004 0.00007 102 4PY -0.00007 -0.00005 -0.00002 0.00007 0.00001 103 4PZ 0.00025 -0.00066 0.00014 0.00004 0.00001 104 5XX -0.00006 -0.00007 -0.00002 0.00003 0.00009 105 5YY 0.00002 -0.00001 0.00000 0.00000 -0.00001 106 5ZZ -0.00001 0.00001 0.00002 0.00000 0.00000 107 5XY 0.00000 -0.00003 0.00005 0.00014 0.00001 108 5XZ -0.00005 0.00001 0.00016 0.00004 0.00002 109 5YZ -0.00002 0.00000 0.00001 0.00002 0.00000 16 17 18 19 20 16 2 H 1S 0.20877 17 2S 0.08371 0.08513 18 3PX 0.00000 0.00000 0.00042 19 3PY 0.00000 0.00000 0.00000 0.00020 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 21 3 H 1S -0.00036 -0.00420 0.00001 0.00000 0.00007 22 2S -0.00449 -0.00988 -0.00006 -0.00001 0.00023 23 3PX 0.00004 0.00014 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00003 0.00000 0.00000 0.00000 25 3PZ 0.00003 -0.00001 0.00000 0.00000 0.00000 26 4 H 1S -0.00031 -0.00366 0.00000 0.00009 0.00000 27 2S -0.00366 -0.00774 -0.00005 0.00024 0.00000 28 3PX 0.00004 0.00014 0.00000 0.00000 0.00000 29 3PY 0.00005 0.00005 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 0.00002 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00012 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00003 0.00056 0.00000 0.00000 0.00000 37 3PX 0.00007 0.00120 0.00000 0.00000 0.00000 38 3PY 0.00001 0.00005 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00007 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00014 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 66 3S -0.00005 -0.00004 0.00000 0.00000 0.00000 67 3PX -0.00015 -0.00006 0.00000 0.00000 0.00000 68 3PY 0.00004 -0.00016 0.00000 -0.00001 0.00000 69 3PZ -0.00003 -0.00005 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 82 2S -0.00002 -0.00025 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 0.00013 0.00000 0.00000 0.00000 87 2S 0.00013 0.00123 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 S 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 0.00029 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00023 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00034 -0.00366 0.00000 0.00000 0.00000 97 3PX -0.00100 -0.00922 0.00011 0.00001 0.00002 98 3PY -0.00005 -0.00012 0.00000 0.00000 0.00000 99 3PZ -0.00001 -0.00001 0.00001 0.00000 0.00000 100 4S -0.00361 -0.00802 -0.00010 0.00001 0.00000 101 4PX -0.00113 -0.00307 0.00006 0.00002 0.00003 102 4PY -0.00045 -0.00050 -0.00001 -0.00001 0.00000 103 4PZ -0.00033 -0.00028 0.00001 0.00000 -0.00002 104 5XX 0.00017 0.00116 0.00001 0.00000 0.00000 105 5YY -0.00001 -0.00027 0.00000 0.00000 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY -0.00001 -0.00014 0.00000 0.00000 0.00000 108 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 109 5YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21043 22 2S 0.08950 0.10205 23 3PX 0.00000 0.00000 0.00013 24 3PY 0.00000 0.00000 0.00000 0.00012 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051 26 4 H 1S -0.00036 -0.00449 0.00000 0.00005 0.00003 27 2S -0.00420 -0.00988 0.00000 0.00017 -0.00001 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00001 -0.00007 0.00000 0.00000 0.00000 30 3PZ 0.00007 0.00023 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00041 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00016 0.00000 0.00000 0.00000 36 3S -0.00027 -0.00170 -0.00001 0.00000 0.00000 37 3PX -0.00033 -0.00182 -0.00001 0.00000 0.00000 38 3PY -0.00001 -0.00002 0.00000 0.00000 0.00000 39 3PZ -0.00001 0.00044 0.00001 0.00000 0.00000 40 4XX 0.00000 -0.00004 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 52 2S -0.00001 -0.00025 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 0.00034 0.00000 0.00000 0.00000 57 2S 0.00034 0.00335 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 -0.00009 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00005 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00036 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00016 0.00000 0.00000 0.00000 66 3S -0.00027 -0.00170 0.00000 -0.00001 0.00000 67 3PX 0.00009 0.00014 0.00000 0.00000 0.00000 68 3PY -0.00043 -0.00198 0.00000 -0.00001 0.00000 69 3PZ -0.00001 0.00044 0.00000 0.00001 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00005 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00003 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 0.00000 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 0.00034 0.00000 0.00000 0.00000 82 2S 0.00034 0.00335 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 87 2S -0.00001 -0.00025 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00028 0.00000 0.00000 0.00000 96 3S -0.00009 0.00145 0.00000 0.00000 -0.00001 97 3PX -0.00039 -0.00299 0.00002 0.00001 0.00001 98 3PY -0.00013 -0.00101 0.00001 0.00000 0.00000 99 3PZ -0.00092 -0.01242 0.00005 0.00002 0.00001 100 4S 0.00204 0.01147 0.00001 0.00000 -0.00002 101 4PX -0.00259 -0.00414 0.00001 0.00001 -0.00006 102 4PY -0.00088 -0.00140 0.00001 0.00000 -0.00002 103 4PZ -0.00401 -0.01685 0.00011 0.00004 0.00000 104 5XX -0.00002 -0.00049 0.00000 0.00000 0.00000 105 5YY -0.00001 -0.00020 0.00000 0.00000 0.00000 106 5ZZ 0.00005 0.00056 0.00000 0.00000 0.00000 107 5XY -0.00001 -0.00007 0.00000 0.00000 0.00000 108 5XZ 0.00005 0.00016 0.00000 0.00000 0.00000 109 5YZ 0.00002 0.00005 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.20877 27 2S 0.08371 0.08513 28 3PX 0.00000 0.00000 0.00013 29 3PY 0.00000 0.00000 0.00000 0.00048 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00001 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00013 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 36 3S -0.00005 -0.00004 -0.00001 0.00000 0.00000 37 3PX -0.00004 -0.00024 -0.00001 0.00000 0.00000 38 3PY -0.00007 0.00002 0.00000 0.00000 0.00000 39 3PZ -0.00003 -0.00005 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00013 0.00000 0.00000 0.00000 52 2S 0.00013 0.00123 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 -0.00002 -0.00025 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 0.00002 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00010 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00003 0.00056 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00010 0.00000 0.00000 0.00000 68 3PY 0.00008 0.00115 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00005 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 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 S 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 0.00029 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00015 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00034 -0.00366 0.00001 -0.00001 0.00000 97 3PX -0.00048 -0.00326 0.00003 0.00002 0.00001 98 3PY -0.00057 -0.00608 0.00005 0.00002 0.00001 99 3PZ -0.00001 -0.00001 0.00001 0.00000 0.00000 100 4S -0.00361 -0.00802 0.00002 -0.00010 0.00000 101 4PX -0.00208 -0.00287 0.00001 -0.00003 0.00002 102 4PY 0.00050 -0.00070 0.00006 0.00001 0.00001 103 4PZ -0.00033 -0.00028 0.00001 0.00000 -0.00002 104 5XX -0.00003 -0.00063 0.00000 0.00000 0.00000 105 5YY 0.00010 0.00122 0.00000 0.00000 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY 0.00007 0.00016 0.00000 0.00000 0.00000 108 5XZ -0.00001 -0.00008 0.00000 0.00000 0.00000 109 5YZ -0.00001 -0.00010 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 C 1S 2.05303 32 2S -0.01273 0.31052 33 2PX 0.00000 0.00000 0.36143 34 2PY 0.00000 0.00000 0.00000 0.40906 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.41096 36 3S -0.03592 0.25413 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09551 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.11384 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.11074 40 4XX -0.00120 -0.00487 0.00000 0.00000 0.00000 41 4YY -0.00117 -0.00484 0.00000 0.00000 0.00000 42 4ZZ -0.00116 -0.00489 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 -0.00190 0.03101 0.06568 0.02245 0.01043 47 2S -0.00114 0.01576 0.03310 0.01032 0.00485 48 3PX -0.00018 0.00208 0.00089 0.00116 0.00053 49 3PY -0.00006 0.00071 0.00091 0.00017 0.00016 50 3PZ -0.00003 0.00033 0.00043 0.00015 0.00056 51 7 H 1S -0.00190 0.03101 -0.00001 0.08816 0.01041 52 2S -0.00114 0.01576 0.00002 0.04341 0.00484 53 3PX 0.00000 0.00000 0.00101 0.00001 0.00000 54 3PY -0.00024 0.00279 0.00000 0.00210 0.00068 55 3PZ -0.00003 0.00033 0.00000 0.00058 0.00056 56 8 H 1S -0.00191 0.03129 0.00080 0.00026 0.09740 57 2S -0.00097 0.01435 0.00018 0.00006 0.05100 58 3PX 0.00000 0.00002 0.00096 0.00000 -0.00003 59 3PY 0.00000 0.00001 0.00000 0.00103 -0.00001 60 3PZ -0.00026 0.00306 0.00002 0.00001 0.00291 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 63 2PX 0.00000 -0.00001 -0.00001 -0.00004 0.00000 64 2PY 0.00000 -0.00001 -0.00005 -0.00011 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.00014 -0.00022 -0.00163 0.00000 67 3PX 0.00002 -0.00026 -0.00001 -0.00023 0.00000 68 3PY 0.00001 -0.00022 -0.00109 -0.00213 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.00001 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 -0.00004 -0.00003 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 -0.00009 -0.00015 -0.00026 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 0.00000 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 0.00002 0.00004 0.00008 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 S 1S 0.00000 0.00000 0.00001 0.00000 0.00000 92 2S 0.00000 -0.00001 -0.00038 -0.00012 -0.00006 93 2PX 0.00000 -0.00011 -0.00061 -0.00025 -0.00022 94 2PY 0.00000 -0.00004 -0.00025 -0.00004 -0.00007 95 2PZ 0.00000 -0.00005 -0.00025 -0.00008 -0.00004 96 3S 0.00002 -0.00146 0.00975 0.00320 0.00214 97 3PX -0.00064 0.01066 0.02882 0.01415 0.01235 98 3PY -0.00021 0.00350 0.01415 0.00029 0.00405 99 3PZ -0.00024 0.00464 0.01424 0.00467 -0.00002 100 4S 0.00137 -0.01152 0.00529 0.00174 -0.00411 101 4PX 0.00046 -0.00323 0.00214 0.00418 0.00439 102 4PY 0.00015 -0.00106 0.00418 0.00051 0.00144 103 4PZ 0.00006 0.00156 0.00721 0.00237 -0.00259 104 5XX -0.00003 0.00109 -0.00058 0.00217 0.00162 105 5YY 0.00000 -0.00017 0.00007 -0.00026 0.00012 106 5ZZ 0.00000 -0.00006 0.00041 0.00013 -0.00013 107 5XY -0.00003 0.00110 0.00237 -0.00010 0.00106 108 5XZ -0.00003 0.00103 0.00249 0.00121 -0.00007 109 5YZ -0.00001 0.00034 0.00121 0.00007 -0.00002 36 37 38 39 40 36 3S 0.34362 37 3PX 0.00000 0.08206 38 3PY 0.00000 0.00000 0.09976 39 3PZ 0.00000 0.00000 0.00000 0.09424 40 4XX -0.00319 0.00000 0.00000 0.00000 0.00111 41 4YY -0.00373 0.00000 0.00000 0.00000 0.00004 42 4ZZ -0.00398 0.00000 0.00000 0.00000 -0.00004 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 0.04231 0.04088 0.01714 0.00756 0.00065 47 2S 0.02005 0.03346 0.01185 0.00522 0.00085 48 3PX 0.00130 -0.00005 0.00032 0.00013 0.00001 49 3PY 0.00040 0.00017 0.00028 0.00005 -0.00006 50 3PZ 0.00018 0.00008 0.00004 0.00045 -0.00003 51 7 H 1S 0.04231 -0.00008 0.05811 0.00755 -0.00092 52 2S 0.02006 -0.00002 0.04533 0.00522 -0.00175 53 3PX 0.00000 0.00065 0.00000 0.00000 0.00000 54 3PY 0.00171 0.00000 0.00007 0.00018 -0.00003 55 3PZ 0.00018 0.00000 0.00013 0.00045 -0.00001 56 8 H 1S 0.04046 0.00085 0.00028 0.06297 -0.00092 57 2S 0.01483 0.00029 0.00010 0.05122 -0.00201 58 3PX 0.00001 0.00059 0.00000 -0.00001 0.00000 59 3PY 0.00000 0.00000 0.00067 0.00000 0.00000 60 3PZ 0.00182 0.00002 0.00001 0.00017 -0.00004 61 9 C 1S 0.00000 0.00000 0.00003 0.00000 0.00000 62 2S -0.00014 0.00002 -0.00050 0.00000 0.00000 63 2PX -0.00071 -0.00016 -0.00053 0.00000 0.00000 64 2PY -0.00114 -0.00139 -0.00138 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 66 3S -0.00046 -0.00020 -0.00490 0.00000 -0.00003 67 3PX -0.00238 -0.00008 -0.00038 0.00000 -0.00002 68 3PY -0.00272 -0.00341 -0.00355 0.00000 -0.00009 69 3PZ 0.00000 0.00000 0.00000 -0.00024 0.00000 70 4XX 0.00006 0.00004 0.00007 0.00000 0.00000 71 4YY -0.00002 0.00000 -0.00002 0.00000 0.00000 72 4ZZ -0.00003 -0.00004 -0.00003 0.00000 0.00000 73 4XY 0.00004 0.00003 0.00009 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 -0.00005 0.00003 -0.00013 -0.00003 0.00000 77 2S -0.00004 -0.00003 -0.00019 -0.00005 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S -0.00027 -0.00027 -0.00007 -0.00001 0.00000 82 2S -0.00170 -0.00109 -0.00075 0.00044 -0.00002 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00003 0.00005 0.00003 0.00000 0.00000 87 2S 0.00056 0.00058 0.00068 0.00004 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 S 1S -0.00004 -0.00003 -0.00001 0.00001 0.00000 92 2S 0.00156 0.00047 0.00015 -0.00015 -0.00002 93 2PX -0.00099 -0.00098 -0.00064 -0.00049 -0.00001 94 2PY -0.00032 -0.00064 0.00004 -0.00016 -0.00002 95 2PZ -0.00029 -0.00057 -0.00019 0.00004 -0.00002 96 3S -0.01493 0.00123 0.00040 0.00198 0.00061 97 3PX 0.02508 0.01646 0.01436 0.01122 0.00048 98 3PY 0.00823 0.01436 -0.00280 0.00368 0.00114 99 3PZ 0.00835 0.01287 0.00423 -0.00246 0.00144 100 4S -0.03655 -0.00103 -0.00034 -0.00671 0.00007 101 4PX -0.00320 0.00003 0.00437 0.00404 0.00043 102 4PY -0.00105 0.00437 0.00137 0.00133 0.00036 103 4PZ 0.00275 0.00700 0.00230 -0.00232 0.00104 104 5XX 0.00354 -0.00045 0.00281 0.00211 0.00012 105 5YY -0.00079 0.00031 -0.00125 0.00007 -0.00007 106 5ZZ -0.00075 0.00053 0.00017 -0.00072 -0.00001 107 5XY 0.00150 0.00081 0.00008 0.00066 -0.00002 108 5XZ 0.00126 0.00081 0.00069 0.00011 0.00000 109 5YZ 0.00041 0.00069 -0.00005 0.00004 0.00007 41 42 43 44 45 41 4YY 0.00096 42 4ZZ -0.00009 0.00117 43 4XY 0.00000 0.00000 0.00079 44 4XZ 0.00000 0.00000 0.00000 0.00070 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 46 6 H 1S -0.00055 -0.00105 0.00184 0.00092 0.00051 47 2S -0.00045 -0.00145 0.00033 0.00017 0.00007 48 3PX -0.00005 -0.00005 0.00003 0.00001 0.00004 49 3PY 0.00000 -0.00002 -0.00001 0.00002 0.00000 50 3PZ -0.00002 -0.00001 0.00002 -0.00003 0.00000 51 7 H 1S 0.00287 -0.00105 -0.00001 0.00000 0.00144 52 2S 0.00249 -0.00145 0.00000 0.00000 0.00024 53 3PX 0.00000 0.00000 -0.00007 0.00002 0.00000 54 3PY 0.00003 -0.00007 0.00000 0.00000 0.00004 55 3PZ -0.00002 -0.00001 0.00000 0.00000 -0.00003 56 8 H 1S -0.00111 0.00411 0.00000 0.00014 0.00005 57 2S -0.00211 0.00366 0.00000 0.00002 0.00001 58 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 -0.00007 60 3PZ -0.00005 0.00005 0.00000 0.00001 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00012 -0.00003 -0.00001 0.00000 0.00000 67 3PX 0.00004 0.00001 0.00000 0.00000 0.00000 68 3PY 0.00026 -0.00008 0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 82 2S -0.00001 0.00003 -0.00001 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00002 -0.00003 -0.00001 93 2PX 0.00000 0.00000 -0.00003 -0.00003 -0.00001 94 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 95 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 96 3S -0.00017 0.00024 0.00053 0.00076 0.00025 97 3PX -0.00010 -0.00020 0.00122 0.00108 0.00058 98 3PY -0.00023 -0.00006 0.00003 0.00058 0.00002 99 3PZ 0.00021 -0.00037 0.00065 -0.00002 -0.00001 100 4S -0.00048 0.00119 0.00011 0.00014 0.00005 101 4PX 0.00016 -0.00016 0.00004 0.00004 0.00007 102 4PY -0.00007 -0.00005 -0.00002 0.00007 0.00001 103 4PZ 0.00024 -0.00066 0.00013 0.00004 0.00001 104 5XX -0.00006 -0.00007 -0.00002 0.00003 0.00009 105 5YY 0.00002 -0.00001 0.00000 0.00000 -0.00001 106 5ZZ -0.00001 0.00001 0.00002 0.00000 0.00000 107 5XY 0.00000 -0.00003 0.00005 0.00014 0.00001 108 5XZ -0.00005 0.00001 0.00016 0.00004 0.00002 109 5YZ -0.00002 0.00000 0.00001 0.00002 0.00000 46 47 48 49 50 46 6 H 1S 0.20877 47 2S 0.08371 0.08513 48 3PX 0.00000 0.00000 0.00042 49 3PY 0.00000 0.00000 0.00000 0.00020 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 51 7 H 1S -0.00031 -0.00366 0.00000 0.00009 0.00000 52 2S -0.00366 -0.00774 -0.00005 0.00024 0.00000 53 3PX 0.00004 0.00014 0.00000 0.00000 0.00000 54 3PY 0.00005 0.00005 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00036 -0.00420 0.00001 0.00000 0.00007 57 2S -0.00449 -0.00988 -0.00006 -0.00001 0.00023 58 3PX 0.00004 0.00014 0.00000 0.00000 0.00000 59 3PY 0.00001 0.00003 0.00000 0.00000 0.00000 60 3PZ 0.00003 -0.00001 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00013 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 66 3S -0.00005 -0.00004 0.00000 0.00000 0.00000 67 3PX -0.00015 -0.00006 0.00000 0.00000 0.00000 68 3PY 0.00004 -0.00016 0.00000 -0.00001 0.00000 69 3PZ -0.00003 -0.00005 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00013 0.00000 0.00000 0.00000 77 2S 0.00013 0.00123 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 -0.00002 -0.00025 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 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 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 S 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 0.00029 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00024 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00034 -0.00366 0.00000 0.00000 0.00000 97 3PX -0.00101 -0.00923 0.00011 0.00001 0.00002 98 3PY -0.00004 -0.00011 0.00000 0.00000 0.00000 99 3PZ -0.00001 -0.00001 0.00001 0.00000 0.00000 100 4S -0.00361 -0.00802 -0.00010 0.00001 0.00000 101 4PX -0.00115 -0.00309 0.00006 0.00002 0.00003 102 4PY -0.00043 -0.00047 -0.00001 -0.00001 0.00000 103 4PZ -0.00033 -0.00028 0.00001 0.00000 -0.00002 104 5XX 0.00017 0.00115 0.00001 0.00000 0.00000 105 5YY -0.00001 -0.00027 0.00000 0.00000 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY -0.00001 -0.00013 0.00000 0.00000 0.00000 108 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 109 5YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20877 52 2S 0.08371 0.08513 53 3PX 0.00000 0.00000 0.00013 54 3PY 0.00000 0.00000 0.00000 0.00048 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 56 8 H 1S -0.00036 -0.00420 0.00000 0.00001 0.00007 57 2S -0.00449 -0.00988 0.00000 -0.00007 0.00023 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00005 0.00017 0.00000 0.00000 0.00000 60 3PZ 0.00003 -0.00001 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00002 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00010 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00003 0.00056 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00011 0.00000 0.00000 0.00000 68 3PY 0.00008 0.00115 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 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 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00005 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 S 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 0.00029 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00015 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00034 -0.00366 0.00001 -0.00001 0.00000 97 3PX -0.00049 -0.00332 0.00003 0.00002 0.00001 98 3PY -0.00056 -0.00602 0.00005 0.00002 0.00001 99 3PZ -0.00001 -0.00001 0.00001 0.00000 0.00000 100 4S -0.00361 -0.00802 0.00002 -0.00010 0.00000 101 4PX -0.00210 -0.00289 0.00001 -0.00003 0.00002 102 4PY 0.00052 -0.00067 0.00006 0.00001 0.00001 103 4PZ -0.00033 -0.00028 0.00001 0.00000 -0.00002 104 5XX -0.00003 -0.00063 0.00000 0.00000 0.00000 105 5YY 0.00010 0.00121 0.00000 0.00000 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY 0.00008 0.00017 0.00000 0.00000 0.00000 108 5XZ -0.00001 -0.00008 0.00000 0.00000 0.00000 109 5YZ -0.00001 -0.00010 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.21043 57 2S 0.08950 0.10205 58 3PX 0.00000 0.00000 0.00013 59 3PY 0.00000 0.00000 0.00000 0.00012 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00009 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00006 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00036 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00016 0.00000 0.00000 0.00000 66 3S -0.00027 -0.00170 0.00000 -0.00001 0.00000 67 3PX 0.00009 0.00014 0.00000 0.00000 0.00000 68 3PY -0.00043 -0.00198 0.00000 -0.00001 0.00000 69 3PZ -0.00001 0.00044 0.00000 0.00001 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00005 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00003 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 -0.00002 0.00000 0.00000 0.00000 77 2S -0.00001 -0.00025 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 0.00034 0.00000 0.00000 0.00000 82 2S 0.00034 0.00335 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 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00028 0.00000 0.00000 0.00000 96 3S -0.00009 0.00145 0.00000 0.00000 -0.00001 97 3PX -0.00039 -0.00301 0.00002 0.00001 0.00001 98 3PY -0.00013 -0.00099 0.00001 0.00000 0.00000 99 3PZ -0.00092 -0.01242 0.00005 0.00002 0.00001 100 4S 0.00204 0.01147 0.00001 0.00000 -0.00002 101 4PX -0.00261 -0.00417 0.00001 0.00001 -0.00006 102 4PY -0.00086 -0.00137 0.00001 0.00000 -0.00002 103 4PZ -0.00401 -0.01686 0.00011 0.00004 0.00000 104 5XX -0.00002 -0.00050 0.00000 0.00000 0.00000 105 5YY -0.00001 -0.00020 0.00000 0.00000 0.00000 106 5ZZ 0.00005 0.00056 0.00000 0.00000 0.00000 107 5XY -0.00001 -0.00007 0.00000 0.00000 0.00000 108 5XZ 0.00005 0.00016 0.00000 0.00000 0.00000 109 5YZ 0.00002 0.00005 0.00000 0.00000 0.00000 61 62 63 64 65 61 9 C 1S 2.05303 62 2S -0.01273 0.31052 63 2PX 0.00000 0.00000 0.43233 64 2PY 0.00000 0.00000 0.00000 0.33815 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.41096 66 3S -0.03592 0.25413 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.12279 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.08656 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.11074 70 4XX -0.00115 -0.00482 0.00000 0.00000 0.00000 71 4YY -0.00122 -0.00489 0.00000 0.00000 0.00000 72 4ZZ -0.00116 -0.00489 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 -0.00190 0.03101 0.06604 0.02210 0.01042 77 2S -0.00114 0.01576 0.03177 0.01165 0.00484 78 3PX -0.00018 0.00208 0.00042 0.00119 0.00049 79 3PY -0.00006 0.00071 0.00145 0.00007 0.00019 80 3PZ -0.00003 0.00033 0.00044 0.00015 0.00056 81 11 H 1S -0.00191 0.03129 0.00000 0.00106 0.09739 82 2S -0.00097 0.01435 0.00000 0.00024 0.05100 83 3PX 0.00000 0.00000 0.00106 0.00000 0.00000 84 3PY 0.00000 0.00003 0.00000 0.00093 -0.00003 85 3PZ -0.00026 0.00306 0.00000 0.00003 0.00291 86 12 H 1S -0.00190 0.03101 0.06654 0.02160 0.01042 87 2S -0.00114 0.01576 0.03202 0.01140 0.00485 88 3PX -0.00018 0.00210 0.00044 0.00118 0.00050 89 3PY -0.00006 0.00069 0.00143 0.00008 0.00018 90 3PZ -0.00003 0.00033 0.00044 0.00014 0.00056 91 13 S 1S 0.00000 0.00000 0.00000 0.00001 0.00000 92 2S 0.00000 -0.00001 0.00000 -0.00050 -0.00006 93 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 94 2PY 0.00000 -0.00015 0.00000 -0.00115 -0.00030 95 2PZ 0.00000 -0.00005 0.00000 -0.00033 -0.00004 96 3S 0.00002 -0.00146 0.00000 0.01295 0.00214 97 3PX 0.00000 0.00000 0.00049 0.00000 0.00000 98 3PY -0.00084 0.01416 0.00000 0.05692 0.01641 99 3PZ -0.00024 0.00464 0.00000 0.01891 -0.00002 100 4S 0.00137 -0.01152 0.00000 0.00702 -0.00411 101 4PX 0.00000 0.00000 0.00390 0.00000 0.00000 102 4PY 0.00061 -0.00428 0.00000 0.00712 0.00583 103 4PZ 0.00006 0.00156 0.00000 0.00957 -0.00259 104 5XX 0.00000 -0.00024 0.00000 -0.00082 -0.00008 105 5YY -0.00006 0.00226 0.00000 0.00270 0.00288 106 5ZZ 0.00000 -0.00006 0.00000 0.00054 -0.00013 107 5XY 0.00000 0.00000 0.00178 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00011 0.00000 0.00000 109 5YZ -0.00004 0.00136 0.00000 0.00487 -0.00009 66 67 68 69 70 66 3S 0.34362 67 3PX 0.00000 0.10841 68 3PY 0.00000 0.00000 0.07341 69 3PZ 0.00000 0.00000 0.00000 0.09424 70 4XX -0.00400 0.00000 0.00000 0.00000 0.00109 71 4YY -0.00293 0.00000 0.00000 0.00000 -0.00003 72 4ZZ -0.00398 0.00000 0.00000 0.00000 -0.00012 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 0.04231 0.04588 0.01214 0.00755 0.00148 77 2S 0.02005 0.03426 0.01105 0.00522 0.00168 78 3PX 0.00125 -0.00004 0.00021 0.00013 0.00002 79 3PY 0.00046 0.00036 0.00019 0.00005 -0.00004 80 3PZ 0.00018 0.00011 0.00002 0.00045 -0.00003 81 11 H 1S 0.04046 0.00000 0.00113 0.06297 -0.00120 82 2S 0.01483 0.00000 0.00039 0.05122 -0.00216 83 3PX 0.00000 0.00071 0.00000 0.00000 0.00000 84 3PY 0.00001 0.00000 0.00055 -0.00001 0.00000 85 3PZ 0.00182 0.00000 0.00003 0.00017 -0.00005 86 12 H 1S 0.04231 0.04620 0.01183 0.00755 0.00152 87 2S 0.02005 0.03452 0.01079 0.00522 0.00170 88 3PX 0.00126 -0.00004 0.00020 0.00013 0.00002 89 3PY 0.00045 0.00035 0.00020 0.00004 -0.00004 90 3PZ 0.00018 0.00011 0.00002 0.00045 -0.00003 91 13 S 1S -0.00004 0.00000 -0.00003 0.00001 0.00000 92 2S 0.00155 0.00000 0.00062 -0.00015 0.00000 93 2PX 0.00000 -0.00009 0.00000 0.00000 0.00000 94 2PY -0.00131 0.00000 -0.00211 -0.00065 0.00000 95 2PZ -0.00029 0.00000 -0.00075 0.00004 0.00000 96 3S -0.01493 0.00000 0.00163 0.00198 -0.00029 97 3PX 0.00000 0.00215 0.00000 0.00000 0.00000 98 3PY 0.03331 0.00000 0.04023 0.01491 -0.00097 99 3PZ 0.00835 0.00000 0.01709 -0.00246 -0.00006 100 4S -0.03655 0.00000 -0.00137 -0.00670 -0.00069 101 4PX 0.00000 0.00640 0.00000 0.00000 0.00000 102 4PY -0.00425 0.00000 0.00375 0.00537 -0.00028 103 4PZ 0.00274 0.00000 0.00930 -0.00232 -0.00008 104 5XX -0.00216 0.00000 -0.00318 -0.00059 0.00002 105 5YY 0.00641 0.00000 0.00336 0.00343 -0.00002 106 5ZZ -0.00075 0.00000 0.00071 -0.00072 -0.00001 107 5XY 0.00000 0.00212 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00023 0.00000 0.00000 0.00000 109 5YZ 0.00167 0.00000 0.00192 0.00014 -0.00007 71 72 73 74 75 71 4YY 0.00139 72 4ZZ -0.00002 0.00117 73 4XY 0.00000 0.00000 0.00052 74 4XZ 0.00000 0.00000 0.00000 0.00060 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00073 76 10 H 1S -0.00105 -0.00105 0.00151 0.00123 0.00021 77 2S -0.00121 -0.00145 0.00026 0.00019 0.00005 78 3PX -0.00007 -0.00006 0.00001 0.00001 0.00001 79 3PY 0.00000 -0.00002 0.00000 0.00004 0.00000 80 3PZ -0.00002 -0.00001 0.00002 -0.00002 -0.00001 81 11 H 1S -0.00083 0.00411 0.00000 0.00000 0.00019 82 2S -0.00196 0.00366 0.00000 0.00000 0.00003 83 3PX 0.00000 0.00000 -0.00001 -0.00007 0.00000 84 3PY 0.00001 0.00000 0.00000 0.00000 -0.00005 85 3PZ -0.00004 0.00005 0.00000 0.00000 0.00001 86 12 H 1S -0.00106 -0.00105 0.00148 0.00124 0.00020 87 2S -0.00123 -0.00145 0.00026 0.00019 0.00005 88 3PX -0.00007 -0.00006 0.00001 0.00001 0.00001 89 3PY 0.00000 -0.00002 0.00000 0.00004 0.00000 90 3PZ -0.00002 -0.00001 0.00002 -0.00002 -0.00001 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00004 0.00000 0.00000 0.00000 -0.00003 93 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 94 2PY -0.00006 0.00000 0.00000 0.00000 -0.00006 95 2PZ -0.00004 0.00000 0.00000 0.00000 0.00000 96 3S 0.00126 0.00024 0.00000 0.00000 0.00101 97 3PX 0.00000 0.00000 0.00062 0.00008 0.00000 98 3PY 0.00289 -0.00026 0.00000 0.00000 0.00218 99 3PZ 0.00236 -0.00037 0.00000 0.00000 -0.00002 100 4S 0.00039 0.00119 0.00000 0.00000 0.00019 101 4PX 0.00000 0.00000 0.00008 0.00006 0.00000 102 4PY 0.00109 -0.00022 0.00000 0.00000 0.00013 103 4PZ 0.00149 -0.00066 0.00000 0.00000 0.00005 104 5XX -0.00002 0.00000 0.00000 0.00000 -0.00003 105 5YY 0.00018 -0.00011 0.00000 0.00000 0.00023 106 5ZZ 0.00000 0.00001 0.00000 0.00000 -0.00001 107 5XY 0.00000 0.00000 -0.00013 0.00005 0.00000 108 5XZ 0.00000 0.00000 0.00004 0.00000 0.00000 109 5YZ 0.00019 0.00001 0.00000 0.00000 0.00008 76 77 78 79 80 76 10 H 1S 0.20877 77 2S 0.08371 0.08513 78 3PX 0.00000 0.00000 0.00037 79 3PY 0.00000 0.00000 0.00000 0.00025 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 81 11 H 1S -0.00036 -0.00420 0.00000 0.00000 0.00007 82 2S -0.00449 -0.00988 -0.00004 -0.00002 0.00023 83 3PX 0.00003 0.00012 0.00000 0.00000 0.00000 84 3PY 0.00002 0.00006 0.00000 0.00000 0.00000 85 3PZ 0.00003 -0.00001 0.00000 0.00000 0.00000 86 12 H 1S -0.00031 -0.00366 0.00009 0.00000 0.00000 87 2S -0.00366 -0.00773 0.00019 0.00000 0.00000 88 3PX 0.00009 0.00019 0.00001 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 S 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 0.00029 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00034 -0.00366 -0.00001 0.00001 0.00000 97 3PX -0.00008 -0.00147 0.00000 0.00001 0.00000 98 3PY -0.00097 -0.00787 -0.00001 0.00012 0.00002 99 3PZ -0.00001 -0.00001 0.00000 0.00001 0.00000 100 4S -0.00361 -0.00802 -0.00005 -0.00004 0.00000 101 4PX 0.00086 0.00061 0.00000 0.00003 0.00000 102 4PY -0.00244 -0.00418 -0.00004 0.00006 0.00003 103 4PZ -0.00033 -0.00028 -0.00001 0.00002 -0.00002 104 5XX 0.00001 0.00033 0.00000 0.00000 0.00000 105 5YY 0.00005 -0.00006 0.00000 0.00000 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY 0.00009 0.00048 0.00000 0.00000 0.00000 108 5XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 109 5YZ -0.00002 -0.00016 0.00000 0.00000 0.00000 81 82 83 84 85 81 11 H 1S 0.21043 82 2S 0.08950 0.10205 83 3PX 0.00000 0.00000 0.00011 84 3PY 0.00000 0.00000 0.00000 0.00013 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051 86 12 H 1S -0.00036 -0.00449 0.00003 0.00002 0.00003 87 2S -0.00420 -0.00988 0.00012 0.00006 -0.00001 88 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 90 3PZ 0.00007 0.00023 0.00000 0.00000 0.00000 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00010 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00028 0.00000 0.00000 0.00000 96 3S -0.00009 0.00145 0.00000 0.00000 -0.00001 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00052 -0.00400 0.00000 0.00004 0.00001 99 3PZ -0.00092 -0.01242 0.00000 0.00006 0.00001 100 4S 0.00204 0.01147 0.00000 0.00001 -0.00002 101 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 102 4PY -0.00347 -0.00554 0.00000 0.00003 -0.00007 103 4PZ -0.00401 -0.01686 0.00000 0.00015 0.00000 104 5XX 0.00000 -0.00009 0.00000 0.00000 0.00000 105 5YY -0.00003 -0.00068 0.00000 0.00000 0.00000 106 5ZZ 0.00005 0.00056 0.00000 0.00000 0.00000 107 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00007 0.00021 0.00000 0.00000 0.00000 86 87 88 89 90 86 12 H 1S 0.20877 87 2S 0.08371 0.08513 88 3PX 0.00000 0.00000 0.00037 89 3PY 0.00000 0.00000 0.00000 0.00024 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 91 13 S 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 0.00029 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00034 -0.00366 -0.00001 0.00001 0.00000 97 3PX -0.00008 -0.00151 0.00000 0.00001 0.00000 98 3PY -0.00096 -0.00782 -0.00001 0.00012 0.00002 99 3PZ -0.00001 -0.00001 0.00000 0.00001 0.00000 100 4S -0.00361 -0.00802 -0.00005 -0.00004 0.00000 101 4PX 0.00087 0.00061 0.00000 0.00003 0.00000 102 4PY -0.00245 -0.00418 -0.00004 0.00006 0.00003 103 4PZ -0.00033 -0.00028 -0.00001 0.00002 -0.00002 104 5XX 0.00001 0.00034 0.00000 0.00000 0.00000 105 5YY 0.00005 -0.00008 0.00000 0.00000 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY 0.00009 0.00048 0.00000 0.00000 0.00000 108 5XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 109 5YZ -0.00002 -0.00016 0.00000 0.00000 0.00000 91 92 93 94 95 91 13 S 1S 2.15359 92 2S -0.15759 2.35105 93 2PX 0.00000 0.00000 2.05839 94 2PY 0.00000 0.00000 0.00000 2.05839 95 2PZ 0.00000 0.00000 0.00000 0.00000 2.09494 96 3S 0.00030 -0.12575 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 -0.05778 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.05778 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.08920 100 4S 0.00237 -0.06948 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 -0.00460 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 -0.00460 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01114 104 5XX 0.00007 -0.00540 0.00000 0.00000 0.00000 105 5YY 0.00007 -0.00540 0.00000 0.00000 0.00000 106 5ZZ 0.00006 -0.00382 0.00000 0.00000 0.00000 107 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 1.21260 97 3PX 0.00000 0.65307 98 3PY 0.00000 0.00000 0.65309 99 3PZ 0.00000 0.00000 0.00000 0.92393 100 4S 0.37354 0.00000 0.00000 0.00000 0.24137 101 4PX 0.00000 0.07786 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.07786 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.24135 0.00000 104 5XX -0.00099 0.00000 0.00000 0.00000 -0.00371 105 5YY -0.00099 0.00000 0.00000 0.00000 -0.00371 106 5ZZ -0.01923 0.00000 0.00000 0.00000 0.00089 107 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4PX 0.03091 102 4PY 0.00000 0.03091 103 4PZ 0.00000 0.00000 0.16193 104 5XX 0.00000 0.00000 0.00000 0.00831 105 5YY 0.00000 0.00000 0.00000 -0.00153 0.00831 106 5ZZ 0.00000 0.00000 0.00000 -0.00031 -0.00031 107 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 106 5ZZ 0.00397 107 5XY 0.00000 0.00861 108 5XZ 0.00000 0.00000 0.00792 109 5YZ 0.00000 0.00000 0.00000 0.00792 Gross orbital populations: 1 1 1 C 1S 1.99203 2 2S 0.69063 3 2PX 0.64464 4 2PY 0.72137 5 2PZ 0.72606 6 3S 0.71236 7 3PX 0.28831 8 3PY 0.36100 9 3PZ 0.35860 10 4XX -0.00674 11 4YY -0.00796 12 4ZZ -0.00668 13 4XY 0.00575 14 4XZ 0.00475 15 4YZ 0.00400 16 2 H 1S 0.51495 17 2S 0.25542 18 3PX 0.00662 19 3PY 0.00323 20 3PZ 0.00261 21 3 H 1S 0.51818 22 2S 0.26810 23 3PX 0.00201 24 3PY 0.00208 25 3PZ 0.00821 26 4 H 1S 0.51495 27 2S 0.25542 28 3PX 0.00213 29 3PY 0.00772 30 3PZ 0.00261 31 5 C 1S 1.99203 32 2S 0.69063 33 2PX 0.64376 34 2PY 0.72226 35 2PZ 0.72606 36 3S 0.71236 37 3PX 0.28746 38 3PY 0.36184 39 3PZ 0.35860 40 4XX -0.00672 41 4YY -0.00797 42 4ZZ -0.00668 43 4XY 0.00574 44 4XZ 0.00476 45 4YZ 0.00400 46 6 H 1S 0.51495 47 2S 0.25542 48 3PX 0.00659 49 3PY 0.00326 50 3PZ 0.00261 51 7 H 1S 0.51495 52 2S 0.25543 53 3PX 0.00214 54 3PY 0.00772 55 3PZ 0.00261 56 8 H 1S 0.51818 57 2S 0.26809 58 3PX 0.00201 59 3PY 0.00208 60 3PZ 0.00821 61 9 C 1S 1.99203 62 2S 0.69063 63 2PX 0.76061 64 2PY 0.60540 65 2PZ 0.72606 66 3S 0.71236 67 3PX 0.39819 68 3PY 0.25113 69 3PZ 0.35860 70 4XX -0.00821 71 4YY -0.00574 72 4ZZ -0.00668 73 4XY 0.00500 74 4XZ 0.00363 75 4YZ 0.00513 76 10 H 1S 0.51495 77 2S 0.25542 78 3PX 0.00602 79 3PY 0.00383 80 3PZ 0.00261 81 11 H 1S 0.51818 82 2S 0.26810 83 3PX 0.00211 84 3PY 0.00198 85 3PZ 0.00821 86 12 H 1S 0.51495 87 2S 0.25542 88 3PX 0.00605 89 3PY 0.00380 90 3PZ 0.00261 91 13 S 1S 1.99862 92 2S 1.98932 93 2PX 1.98803 94 2PY 1.98803 95 2PZ 1.99106 96 3S 1.43319 97 3PX 0.90910 98 3PY 0.90911 99 3PZ 1.18083 100 4S 0.35910 101 4PX 0.11339 102 4PY 0.11340 103 4PZ 0.38371 104 5XX 0.01477 105 5YY 0.01477 106 5ZZ -0.01922 107 5XY 0.02888 108 5XZ 0.02342 109 5YZ 0.02341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162928 0.381885 0.376169 0.381890 -0.030112 0.002099 2 H 0.381885 0.462092 -0.018450 -0.014793 0.002099 -0.000052 3 H 0.376169 -0.018450 0.492225 -0.018449 -0.004099 0.000005 4 H 0.381890 -0.014793 -0.018449 0.462088 -0.000572 0.000001 5 C -0.030112 0.002099 -0.004099 -0.000572 5.162931 0.381886 6 H 0.002099 -0.000052 0.000005 0.000001 0.381886 0.462089 7 H -0.000573 0.000001 -0.000283 0.001494 0.381891 -0.014793 8 H -0.004099 0.000005 0.004022 -0.000283 0.376171 -0.018449 9 C -0.030107 -0.000573 -0.004101 0.002099 -0.030106 -0.000573 10 H 0.002100 0.000001 0.000005 -0.000053 -0.000573 0.001494 11 H -0.004101 -0.000283 0.004023 0.000005 -0.004102 -0.000283 12 H -0.000573 0.001494 -0.000283 0.000001 0.002100 0.000001 13 S 0.250612 -0.030589 -0.032210 -0.030591 0.250610 -0.030591 7 8 9 10 11 12 1 C -0.000573 -0.004099 -0.030107 0.002100 -0.004101 -0.000573 2 H 0.000001 0.000005 -0.000573 0.000001 -0.000283 0.001494 3 H -0.000283 0.004022 -0.004101 0.000005 0.004023 -0.000283 4 H 0.001494 -0.000283 0.002099 -0.000053 0.000005 0.000001 5 C 0.381891 0.376171 -0.030106 -0.000573 -0.004102 0.002100 6 H -0.014793 -0.018449 -0.000573 0.001494 -0.000283 0.000001 7 H 0.462087 -0.018448 0.002100 0.000001 0.000005 -0.000053 8 H -0.018448 0.492223 -0.004102 -0.000283 0.004024 0.000005 9 C 0.002100 -0.004102 5.162920 0.381886 0.376174 0.381887 10 H 0.000001 -0.000283 0.381886 0.462088 -0.018450 -0.014791 11 H 0.000005 0.004024 0.376174 -0.018450 0.492231 -0.018451 12 H -0.000053 0.000005 0.381887 -0.014791 -0.018451 0.462085 13 S -0.030592 -0.032213 0.250613 -0.030592 -0.032215 -0.030591 13 1 C 0.250612 2 H -0.030589 3 H -0.032210 4 H -0.030591 5 C 0.250610 6 H -0.030591 7 H -0.030592 8 H -0.032213 9 C 0.250613 10 H -0.030592 11 H -0.032215 12 H -0.030591 13 S 14.971263 Mulliken charges: 1 1 C -0.488117 2 H 0.217164 3 H 0.201426 4 H 0.217163 5 C -0.488121 6 H 0.217167 7 H 0.217164 8 H 0.201427 9 C -0.488119 10 H 0.217168 11 H 0.201421 12 H 0.217170 13 S 0.557087 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147636 5 C 0.147637 9 C 0.147640 13 S 0.557087 Electronic spatial extent (au): = 413.9532 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9650 Tot= 0.9650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8901 YY= -22.8905 ZZ= -30.6364 XY= 0.0000 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5822 YY= 2.5818 ZZ= -5.1640 XY= 0.0000 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0298 YYY= 3.0063 ZZZ= 5.4634 XYY= 0.0300 XXY= -3.0073 XXZ= -0.7844 XZZ= 0.0001 YZZ= 0.0005 YYZ= -0.7842 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2125 YYYY= -194.2034 ZZZZ= -76.3841 XXXY= 0.0001 XXXZ= -0.0250 YYYX= 0.0002 YYYZ= 2.5814 ZZZX= 0.0001 ZZZY= 0.0002 XXYY= -64.7365 XXZZ= -50.5157 YYZZ= -50.5159 XXYZ= -2.5832 YYXZ= 0.0255 ZZXY= -0.0001 N-N= 1.859417938035D+02 E-N=-1.583507731486D+03 KE= 5.151295129942D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167081 120.978256 2 O -10.418266 15.883048 3 O -10.418265 15.883047 4 O -10.418258 15.882759 5 O -8.225609 18.498356 6 O -6.188214 17.505055 7 O -6.188212 17.505052 8 O -6.182100 17.520704 9 O -1.069076 1.909492 10 O -0.920926 1.421198 11 O -0.920920 1.421192 12 O -0.812071 1.816930 13 O -0.668528 1.045158 14 O -0.662158 1.229706 15 O -0.662154 1.229707 16 O -0.622215 1.050833 17 O -0.622209 1.050840 18 O -0.602683 1.076948 19 O -0.580609 1.397899 20 O -0.580602 1.397940 21 O -0.515133 1.860637 22 V -0.176260 1.786120 23 V -0.176249 1.786106 24 V -0.134267 2.058223 25 V -0.099312 1.259362 26 V -0.058087 0.834201 27 V -0.058085 0.834204 28 V -0.057523 0.916068 29 V -0.027760 1.093886 30 V -0.027757 1.093914 31 V -0.004938 1.016653 32 V -0.004920 1.016736 33 V 0.013582 1.038287 34 V 0.160866 2.140459 35 V 0.176164 2.096384 36 V 0.176170 2.096372 37 V 0.233681 1.721838 38 V 0.233692 1.721829 39 V 0.252711 1.741864 40 V 0.372674 2.079775 41 V 0.396445 1.912931 42 V 0.396454 1.912966 43 V 0.455468 1.831642 44 V 0.487945 1.887063 45 V 0.487954 1.887062 46 V 0.563951 2.278680 47 V 0.585986 1.814188 48 V 0.593071 2.123083 49 V 0.593087 2.123098 50 V 0.650375 2.429858 51 V 0.650377 2.429818 52 V 0.655223 2.418193 53 V 0.669358 2.430576 54 V 0.710713 2.498995 55 V 0.710723 2.499048 56 V 0.717314 2.479649 57 V 0.717317 2.479757 58 V 0.718402 2.508233 59 V 0.803886 2.776226 60 V 0.803895 2.776267 61 V 1.092795 2.266952 62 V 1.107992 2.319141 63 V 1.108023 2.319159 64 V 1.216198 2.475704 65 V 1.240924 2.512699 66 V 1.240932 2.512712 67 V 1.317316 2.585760 68 V 1.317324 2.585771 69 V 1.398984 2.682164 70 V 1.749369 3.571057 71 V 1.818887 2.881854 72 V 1.818894 2.881821 73 V 1.825596 3.154409 74 V 1.825746 2.832314 75 V 1.843948 3.127128 76 V 1.843951 3.127129 77 V 1.873101 3.216694 78 V 1.873106 3.216717 79 V 1.897316 3.267736 80 V 1.913144 3.548116 81 V 1.913156 3.548199 82 V 2.149983 3.284810 83 V 2.149989 3.284826 84 V 2.152238 3.250606 85 V 2.153358 3.310281 86 V 2.163883 3.353573 87 V 2.163888 3.353579 88 V 2.384636 3.474180 89 V 2.422262 3.506795 90 V 2.422280 3.506816 91 V 2.595258 3.785815 92 V 2.595260 3.785818 93 V 2.621317 3.804464 94 V 2.633007 3.774120 95 V 2.638847 3.793499 96 V 2.638850 3.793501 97 V 2.937294 5.040723 98 V 2.990107 4.939129 99 V 2.990114 4.939141 100 V 3.186945 5.071936 101 V 3.202439 5.067492 102 V 3.202442 5.067503 103 V 3.218419 5.054054 104 V 3.226149 5.083274 105 V 3.226150 5.083285 106 V 3.702382 12.397134 107 V 4.206406 10.207328 108 V 4.239936 9.992082 109 V 4.239941 9.992087 Total kinetic energy from orbitals= 5.151295129942D+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: JakeHooton_SMe3_NBO_631Gdp_popfull Storage needed: 36272 in NPA, 48039 in NBO ( 268434481 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99943 -10.30668 2 C 1 S Val( 2S) 1.21218 -0.55114 3 C 1 S Ryd( 3S) 0.00152 0.95246 4 C 1 S Ryd( 4S) 0.00002 4.06515 5 C 1 px Val( 2p) 1.12062 -0.34587 6 C 1 px Ryd( 3p) 0.00175 0.44454 7 C 1 py Val( 2p) 1.25190 -0.33257 8 C 1 py Ryd( 3p) 0.00110 0.46026 9 C 1 pz Val( 2p) 1.25257 -0.32722 10 C 1 pz Ryd( 3p) 0.00068 0.42905 11 C 1 dxy Ryd( 3d) 0.00090 1.95211 12 C 1 dxz Ryd( 3d) 0.00088 1.84938 13 C 1 dyz Ryd( 3d) 0.00067 1.90356 14 C 1 dx2y2 Ryd( 3d) 0.00058 2.03624 15 C 1 dz2 Ryd( 3d) 0.00077 2.25676 16 H 2 S Val( 1S) 0.70160 -0.09035 17 H 2 S Ryd( 2S) 0.00058 0.44966 18 H 2 px Ryd( 2p) 0.00032 2.57455 19 H 2 py Ryd( 2p) 0.00010 2.25647 20 H 2 pz Ryd( 2p) 0.00008 2.16769 21 H 3 S Val( 1S) 0.71949 -0.10095 22 H 3 S Ryd( 2S) 0.00141 0.45778 23 H 3 px Ryd( 2p) 0.00006 2.08282 24 H 3 py Ryd( 2p) 0.00004 2.10362 25 H 3 pz Ryd( 2p) 0.00038 2.80438 26 H 4 S Val( 1S) 0.70160 -0.09035 27 H 4 S Ryd( 2S) 0.00058 0.44965 28 H 4 px Ryd( 2p) 0.00007 2.09097 29 H 4 py Ryd( 2p) 0.00035 2.74010 30 H 4 pz Ryd( 2p) 0.00008 2.16764 31 C 5 S Cor( 1S) 1.99943 -10.30668 32 C 5 S Val( 2S) 1.21217 -0.55114 33 C 5 S Ryd( 3S) 0.00152 0.95246 34 C 5 S Ryd( 4S) 0.00002 4.06516 35 C 5 px Val( 2p) 1.11912 -0.34602 36 C 5 px Ryd( 3p) 0.00176 0.44436 37 C 5 py Val( 2p) 1.25342 -0.33242 38 C 5 py Ryd( 3p) 0.00110 0.46043 39 C 5 pz Val( 2p) 1.25257 -0.32722 40 C 5 pz Ryd( 3p) 0.00068 0.42905 41 C 5 dxy Ryd( 3d) 0.00089 1.95396 42 C 5 dxz Ryd( 3d) 0.00088 1.84880 43 C 5 dyz Ryd( 3d) 0.00067 1.90416 44 C 5 dx2y2 Ryd( 3d) 0.00058 2.03439 45 C 5 dz2 Ryd( 3d) 0.00077 2.25676 46 H 6 S Val( 1S) 0.70160 -0.09035 47 H 6 S Ryd( 2S) 0.00058 0.44966 48 H 6 px Ryd( 2p) 0.00031 2.57081 49 H 6 py Ryd( 2p) 0.00010 2.26020 50 H 6 pz Ryd( 2p) 0.00008 2.16771 51 H 7 S Val( 1S) 0.70160 -0.09035 52 H 7 S Ryd( 2S) 0.00058 0.44966 53 H 7 px Ryd( 2p) 0.00007 2.09089 54 H 7 py Ryd( 2p) 0.00035 2.74020 55 H 7 pz Ryd( 2p) 0.00008 2.16761 56 H 8 S Val( 1S) 0.71949 -0.10094 57 H 8 S Ryd( 2S) 0.00141 0.45778 58 H 8 px Ryd( 2p) 0.00006 2.08259 59 H 8 py Ryd( 2p) 0.00004 2.10386 60 H 8 pz Ryd( 2p) 0.00038 2.80439 61 C 9 S Cor( 1S) 1.99943 -10.30668 62 C 9 S Val( 2S) 1.21218 -0.55114 63 C 9 S Ryd( 3S) 0.00152 0.95246 64 C 9 S Ryd( 4S) 0.00002 4.06515 65 C 9 px Val( 2p) 1.31904 -0.32577 66 C 9 px Ryd( 3p) 0.00077 0.46829 67 C 9 py Val( 2p) 1.05348 -0.35267 68 C 9 py Ryd( 3p) 0.00208 0.43652 69 C 9 pz Val( 2p) 1.25256 -0.32722 70 C 9 pz Ryd( 3p) 0.00068 0.42905 71 C 9 dxy Ryd( 3d) 0.00042 2.07635 72 C 9 dxz Ryd( 3d) 0.00056 1.93132 73 C 9 dyz Ryd( 3d) 0.00099 1.82163 74 C 9 dx2y2 Ryd( 3d) 0.00106 1.91200 75 C 9 dz2 Ryd( 3d) 0.00077 2.25675 76 H 10 S Val( 1S) 0.70160 -0.09035 77 H 10 S Ryd( 2S) 0.00058 0.44966 78 H 10 px Ryd( 2p) 0.00024 2.58112 79 H 10 py Ryd( 2p) 0.00017 2.24993 80 H 10 pz Ryd( 2p) 0.00008 2.16765 81 H 11 S Val( 1S) 0.71949 -0.10095 82 H 11 S Ryd( 2S) 0.00141 0.45779 83 H 11 px Ryd( 2p) 0.00003 2.11425 84 H 11 py Ryd( 2p) 0.00008 2.07220 85 H 11 pz Ryd( 2p) 0.00038 2.80438 86 H 12 S Val( 1S) 0.70160 -0.09035 87 H 12 S Ryd( 2S) 0.00058 0.44965 88 H 12 px Ryd( 2p) 0.00024 2.58479 89 H 12 py Ryd( 2p) 0.00017 2.24625 90 H 12 pz Ryd( 2p) 0.00008 2.16767 91 S 13 S Cor( 1S) 2.00000 -88.28724 92 S 13 S Cor( 2S) 1.99923 -8.86852 93 S 13 S Val( 3S) 1.54955 -0.91681 94 S 13 S Ryd( 4S) 0.00229 0.67072 95 S 13 S Ryd( 5S) 0.00001 3.65489 96 S 13 px Cor( 2p) 1.99989 -6.18072 97 S 13 px Val( 3p) 0.96892 -0.39978 98 S 13 px Ryd( 4p) 0.00201 0.19078 99 S 13 py Cor( 2p) 1.99989 -6.18072 100 S 13 py Val( 3p) 0.96893 -0.39978 101 S 13 py Ryd( 4p) 0.00201 0.19078 102 S 13 pz Cor( 2p) 1.99993 -6.17629 103 S 13 pz Val( 3p) 1.55201 -0.45672 104 S 13 pz Ryd( 4p) 0.00718 0.19707 105 S 13 dxy Ryd( 3d) 0.00721 0.76521 106 S 13 dxz Ryd( 3d) 0.00688 0.74523 107 S 13 dyz Ryd( 3d) 0.00688 0.74521 108 S 13 dx2y2 Ryd( 3d) 0.00721 0.76523 109 S 13 dz2 Ryd( 3d) 0.00309 0.69976 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.84556 1.99943 4.83727 0.00886 6.84556 H 2 0.29733 0.00000 0.70160 0.00107 0.70267 H 3 0.27862 0.00000 0.71949 0.00189 0.72138 H 4 0.29733 0.00000 0.70160 0.00107 0.70267 C 5 -0.84557 1.99943 4.83728 0.00886 6.84557 H 6 0.29733 0.00000 0.70160 0.00107 0.70267 H 7 0.29733 0.00000 0.70160 0.00107 0.70267 H 8 0.27862 0.00000 0.71949 0.00189 0.72138 C 9 -0.84556 1.99943 4.83727 0.00886 6.84556 H 10 0.29733 0.00000 0.70160 0.00107 0.70267 H 11 0.27862 0.00000 0.71949 0.00189 0.72138 H 12 0.29733 0.00000 0.70160 0.00107 0.70267 S 13 0.91688 9.99896 5.03941 0.04475 15.08312 ======================================================================= * Total * 1.00000 15.99724 25.91929 0.08347 42.00000 Natural Population -------------------------------------------------------- Core 15.99724 ( 99.9827% of 16) Valence 25.91929 ( 99.6896% of 26) Natural Minimal Basis 41.91653 ( 99.8013% of 42) Natural Rydberg Basis 0.08347 ( 0.1987% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.63) H 2 1S( 0.70) H 3 1S( 0.72) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.63) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.72) C 9 [core]2S( 1.21)2p( 3.63) H 10 1S( 0.70) H 11 1S( 0.72) H 12 1S( 0.70) S 13 [core]3S( 1.55)3p( 3.49)3d( 0.03)4p( 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 41.83521 0.16479 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83798 ( 99.377% of 26) ================== ============================ Total Lewis 41.83521 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12489 ( 0.297% of 42) Rydberg non-Lewis 0.03990 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16479 ( 0.392% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98721) BD ( 1) C 1 - H 2 ( 64.83%) 0.8051* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.7012 0.0091 0.4098 -0.0114 -0.2732 0.0079 0.0148 -0.0110 -0.0102 0.0029 -0.0059 ( 35.17%) 0.5931* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0209 -0.0077 0.0058 2. (1.99412) BD ( 1) C 1 - H 3 ( 64.23%) 0.8014* C 1 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 -0.0809 0.0175 0.0472 -0.0102 0.8473 0.0075 -0.0020 -0.0077 0.0045 0.0011 0.0193 ( 35.77%) 0.5981* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0016 0.0009 -0.0226 3. (1.98721) BD ( 1) C 1 - H 4 ( 64.83%) 0.8051* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.0097 0.0144 -0.8121 -0.0023 -0.2731 0.0079 0.0051 0.0035 0.0146 -0.0142 -0.0059 ( 35.17%) 0.5931* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0036 0.0219 0.0058 4. (1.98631) BD ( 1) C 1 - S 13 ( 48.67%) 0.6976* C 1 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.7072 -0.0055 -0.4114 0.0032 0.3634 0.0098 0.0231 -0.0208 0.0121 -0.0131 0.0096 ( 51.33%) 0.7164* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 -0.7017 0.0309 0.0000 0.4082 -0.0180 0.0000 -0.4039 -0.0260 0.0430 -0.0536 0.0312 -0.0244 0.0051 5. (1.98721) BD ( 1) C 5 - H 6 ( 64.83%) 0.8051* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.6985 -0.0092 0.4144 -0.0113 -0.2732 0.0079 -0.0149 0.0109 -0.0103 0.0027 -0.0059 ( 35.17%) 0.5931* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0208 -0.0078 0.0058 6. (1.98721) BD ( 1) C 5 - H 7 ( 64.83%) 0.8051* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.0044 -0.0144 -0.8122 -0.0022 -0.2731 0.0079 -0.0049 -0.0034 0.0147 -0.0143 -0.0059 ( 35.17%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0038 0.0219 0.0058 7. (1.99412) BD ( 1) C 5 - H 8 ( 64.23%) 0.8014* C 5 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 0.0812 -0.0175 0.0467 -0.0101 0.8473 0.0075 0.0020 0.0077 0.0044 0.0012 0.0193 ( 35.77%) 0.5981* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0016 0.0009 -0.0226 8. (1.98631) BD ( 1) C 5 - S 13 ( 48.67%) 0.6976* C 5 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.7099 -0.0055 0.4067 -0.0032 -0.3635 -0.0098 0.0229 -0.0208 -0.0119 0.0134 -0.0096 ( 51.33%) 0.7164* S 13 s( 16.95%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 -0.7044 0.0310 0.0000 -0.4036 0.0178 0.0000 0.4039 0.0259 0.0427 -0.0538 -0.0308 0.0250 -0.0051 9. (1.98721) BD ( 1) C 9 - H 10 ( 64.83%) 0.8051* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.7056 -0.0053 -0.4023 -0.0136 0.2731 -0.0079 0.0099 -0.0144 0.0044 -0.0114 0.0059 ( 35.17%) 0.5931* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0171 0.0142 -0.0058 10. (1.99412) BD ( 1) C 9 - H 11 ( 64.23%) 0.8014* C 9 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 -0.0003 0.0001 -0.0937 0.0202 0.8473 0.0075 0.0000 0.0000 -0.0089 -0.0023 0.0193 ( 35.77%) 0.5981* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0000 -0.0019 -0.0226 11. (1.98721) BD ( 1) C 9 - H 12 ( 64.83%) 0.8051* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.7082 -0.0052 0.3976 0.0136 -0.2732 0.0079 0.0098 -0.0144 -0.0043 0.0115 -0.0059 ( 35.17%) 0.5931* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0172 -0.0141 0.0058 12. (1.98631) BD ( 1) C 9 - S 13 ( 48.67%) 0.6976* C 9 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.0027 0.0000 0.8181 -0.0064 0.3635 0.0098 -0.0002 -0.0001 -0.0240 0.0265 0.0096 ( 51.33%) 0.7164* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 -0.0027 0.0001 0.0000 -0.8119 0.0357 0.0000 -0.4038 -0.0260 -0.0003 -0.0002 -0.0620 0.0495 0.0051 13. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 1) S 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99923) CR ( 2) S 13 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99989) CR ( 3) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99989) CR ( 4) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99993) CR ( 5) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.97342) LP ( 1) S 13 s( 49.14%)p 1.03( 50.85%)d 0.00( 0.01%) 0.0000 -0.0002 0.7010 0.0057 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7122 -0.0364 0.0000 0.0000 0.0000 0.0000 -0.0101 22. (0.00237) RY*( 1) C 1 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0328 0.0147 0.5531 -0.0086 -0.3215 -0.0019 -0.1353 -0.0375 0.2189 -0.1273 0.0213 0.1705 23. (0.00088) RY*( 2) C 1 s( 0.00%)p 1.00( 80.69%)d 0.24( 19.31%) 0.0000 0.0000 0.0002 0.0000 -0.0056 -0.4516 -0.0096 -0.7765 0.0000 0.0001 0.2138 0.0390 0.0669 0.3760 0.0001 24. (0.00042) RY*( 3) C 1 s( 5.59%)p14.43( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2068 0.1136 0.0144 -0.2346 -0.0084 0.1363 0.0116 -0.8558 -0.1295 -0.1576 0.0916 0.0736 -0.2869 25. (0.00013) RY*( 4) C 1 s( 0.90%)p28.12( 25.28%)d82.11( 73.82%) 0.0000 -0.0133 -0.0275 0.0898 -0.0169 0.4074 0.0098 -0.2371 -0.0026 0.1740 -0.0033 -0.5980 0.3478 0.0018 -0.5095 26. (0.00005) RY*( 5) C 1 s( 16.51%)p 1.75( 28.87%)d 3.31( 54.62%) 27. (0.00001) RY*( 6) C 1 s( 8.38%)p 1.07( 8.98%)d 9.87( 82.64%) 28. (0.00001) RY*( 7) C 1 s( 2.11%)p 7.61( 16.07%)d38.72( 81.82%) 29. (0.00000) RY*( 8) C 1 s( 1.59%)p 0.96( 1.52%)d61.05( 96.89%) 30. (0.00000) RY*( 9) C 1 s( 97.96%)p 0.01( 0.87%)d 0.01( 1.18%) 31. (0.00001) RY*(10) C 1 s( 19.31%)p 0.75( 14.52%)d 3.43( 66.18%) 32. (0.00060) RY*( 1) H 2 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0978 0.1073 -0.1417 33. (0.00005) RY*( 2) H 2 s( 1.40%)p70.52( 98.60%) 34. (0.00004) RY*( 3) H 2 s( 2.64%)p36.90( 97.36%) 35. (0.00001) RY*( 4) H 2 s( 0.13%)p99.99( 99.87%) 36. (0.00145) RY*( 1) H 3 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 -0.1221 0.0710 0.0014 37. (0.00005) RY*( 2) H 3 s( 1.47%)p66.91( 98.53%) 38. (0.00004) RY*( 3) H 3 s( 0.47%)p99.99( 99.53%) 39. (0.00000) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 40. (0.00060) RY*( 1) H 4 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1417 0.0320 -0.1417 41. (0.00005) RY*( 2) H 4 s( 3.21%)p30.13( 96.79%) 42. (0.00004) RY*( 3) H 4 s( 0.82%)p99.99( 99.18%) 43. (0.00001) RY*( 4) H 4 s( 0.13%)p99.99( 99.87%) 44. (0.00237) RY*( 1) C 5 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0328 -0.0148 -0.5552 -0.0085 -0.3179 -0.0019 -0.1353 0.0372 -0.2197 -0.1259 0.0218 0.1705 45. (0.00088) RY*( 2) C 5 s( 0.00%)p 1.00( 80.69%)d 0.24( 19.31%) 0.0000 0.0000 0.0001 0.0000 0.0055 0.4465 -0.0096 -0.7794 0.0000 0.0000 -0.2187 -0.0385 0.0671 0.3731 0.0000 46. (0.00042) RY*( 3) C 5 s( 5.59%)p14.43( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2068 0.1136 -0.0144 0.2355 -0.0083 0.1348 0.0117 -0.8558 0.1285 0.1581 0.0906 0.0753 -0.2869 47. (0.00013) RY*( 4) C 5 s( 0.90%)p28.12( 25.28%)d82.12( 73.82%) 0.0000 -0.0133 -0.0275 0.0898 0.0169 -0.4089 0.0097 -0.2344 -0.0026 0.1740 0.0033 0.6003 0.3438 0.0019 -0.5095 48. (0.00005) RY*( 5) C 5 s( 16.51%)p 1.75( 28.87%)d 3.31( 54.62%) 49. (0.00001) RY*( 6) C 5 s( 8.25%)p 1.10( 9.09%)d10.02( 82.66%) 50. (0.00001) RY*( 7) C 5 s( 2.21%)p 7.22( 15.94%)d37.05( 81.85%) 51. (0.00000) RY*( 8) C 5 s( 1.56%)p 0.96( 1.50%)d62.17( 96.94%) 52. (0.00000) RY*( 9) C 5 s( 97.96%)p 0.01( 0.87%)d 0.01( 1.18%) 53. (0.00001) RY*(10) C 5 s( 19.37%)p 0.75( 14.56%)d 3.41( 66.07%) 54. (0.00060) RY*( 1) H 6 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0985 0.1067 -0.1417 55. (0.00005) RY*( 2) H 6 s( 1.39%)p71.00( 98.61%) 56. (0.00004) RY*( 3) H 6 s( 2.65%)p36.76( 97.35%) 57. (0.00001) RY*( 4) H 6 s( 0.13%)p99.99( 99.87%) 58. (0.00060) RY*( 1) H 7 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1419 0.0310 -0.1417 59. (0.00005) RY*( 2) H 7 s( 3.21%)p30.12( 96.79%) 60. (0.00004) RY*( 3) H 7 s( 0.82%)p99.99( 99.18%) 61. (0.00001) RY*( 4) H 7 s( 0.13%)p99.99( 99.87%) 62. (0.00145) RY*( 1) H 8 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.1226 0.0702 0.0014 63. (0.00005) RY*( 2) H 8 s( 1.48%)p66.41( 98.52%) 64. (0.00004) RY*( 3) H 8 s( 0.46%)p99.99( 99.54%) 65. (0.00000) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 66. (0.00237) RY*( 1) C 9 s( 47.71%)p 0.90( 42.78%)d 0.20( 9.51%) 0.0000 -0.0165 0.6898 0.0328 0.0001 0.0021 0.0170 0.6397 -0.0019 -0.1352 0.0003 0.0008 0.2532 -0.0432 0.1705 67. (0.00088) RY*( 2) C 9 s( 0.00%)p 1.00( 80.69%)d 0.24( 19.31%) 0.0000 0.0000 0.0000 0.0000 0.0111 0.8982 0.0000 -0.0030 0.0000 0.0000 -0.4326 -0.0774 0.0003 -0.0029 0.0000 68. (0.00042) RY*( 3) C 9 s( 5.59%)p14.42( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1136 0.0001 -0.0009 0.0166 -0.2713 0.0117 -0.8558 0.0010 -0.0006 -0.1822 -0.1490 -0.2869 69. (0.00013) RY*( 4) C 9 s( 0.90%)p28.10( 25.29%)d82.00( 73.81%) 0.0000 -0.0133 -0.0277 0.0898 -0.0001 0.0016 -0.0195 0.4715 -0.0026 0.1738 0.0000 -0.0023 -0.6918 -0.0037 -0.5093 70. (0.00005) RY*( 5) C 9 s( 16.50%)p 1.75( 28.86%)d 3.31( 54.65%) 71. (0.00002) RY*( 6) C 9 s( 0.00%)p 1.00( 17.91%)d 4.58( 82.09%) 72. (0.00000) RY*( 7) C 9 s( 0.00%)p 1.00( 1.47%)d67.19( 98.53%) 73. (0.00000) RY*( 8) C 9 s( 97.97%)p 0.01( 0.88%)d 0.01( 1.15%) 74. (0.00000) RY*( 9) C 9 s( 23.37%)p 0.64( 14.92%)d 2.64( 61.72%) 75. (0.00001) RY*(10) C 9 s( 8.01%)p 0.85( 6.81%)d10.63( 85.18%) 76. (0.00060) RY*( 1) H 10 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0441 -0.1384 -0.1417 77. (0.00005) RY*( 2) H 10 s( 3.21%)p30.12( 96.79%) 78. (0.00004) RY*( 3) H 10 s( 0.82%)p99.99( 99.18%) 79. (0.00001) RY*( 4) H 10 s( 0.13%)p99.99( 99.87%) 80. (0.00145) RY*( 1) H 11 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 -0.0005 -0.1413 0.0014 81. (0.00005) RY*( 2) H 11 s( 1.94%)p50.44( 98.06%) 82. (0.00003) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.10%)p99.99( 99.90%) 84. (0.00060) RY*( 1) H 12 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0431 -0.1387 -0.1417 85. (0.00005) RY*( 2) H 12 s( 3.21%)p30.12( 96.79%) 86. (0.00004) RY*( 3) H 12 s( 0.82%)p99.99( 99.18%) 87. (0.00001) RY*( 4) H 12 s( 0.13%)p99.99( 99.87%) 88. (0.00672) RY*( 1) S 13 s( 23.80%)p 1.43( 34.11%)d 1.77( 42.09%) 0.0000 0.0000 0.0151 0.4876 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0394 -0.5827 -0.0001 0.0000 0.0000 -0.0001 0.6487 89. (0.00450) RY*( 2) S 13 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0468 0.0734 0.0000 -0.0004 -0.0007 0.0000 0.0000 0.0000 0.9746 0.2065 -0.0020 0.0004 0.0000 90. (0.00450) RY*( 3) S 13 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0004 0.0007 0.0000 0.0468 0.0734 0.0000 0.0000 0.0000 -0.0004 0.0020 0.2065 0.9746 0.0000 91. (0.00137) RY*( 4) S 13 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0848 -0.0493 0.0000 0.0000 0.0001 -0.0020 -0.0004 -0.9736 0.2059 0.0000 92. (0.00137) RY*( 5) S 13 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0848 0.0493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2059 0.9736 -0.0004 -0.0020 0.0000 93. (0.00075) RY*( 6) S 13 s( 70.44%)p 0.38( 26.89%)d 0.04( 2.67%) 0.0000 0.0000 -0.0012 0.8381 0.0453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0186 0.5182 0.0000 0.0000 0.0001 -0.0001 -0.1635 94. (0.00012) RY*( 7) S 13 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0445 0.9951 0.0000 0.0000 -0.0001 0.0006 0.0000 -0.0602 -0.0643 0.0000 95. (0.00012) RY*( 8) S 13 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0445 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0644 -0.0601 0.0000 -0.0006 0.0000 96. (0.00000) RY*( 9) S 13 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 97. (0.00000) RY*(10) S 13 s( 5.81%)p 6.70( 38.97%)d 9.50( 55.22%) 98. (0.00461) BD*( 1) C 1 - H 2 ( 35.17%) 0.5931* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.7012 -0.0091 -0.4098 0.0114 0.2732 -0.0079 -0.0148 0.0110 0.0102 -0.0029 0.0059 ( 64.83%) -0.8051* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0209 0.0077 -0.0058 99. (0.01011) BD*( 1) C 1 - H 3 ( 35.77%) 0.5981* C 1 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 0.0809 -0.0175 -0.0472 0.0102 -0.8473 -0.0075 0.0020 0.0077 -0.0045 -0.0011 -0.0193 ( 64.23%) -0.8014* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0016 -0.0009 0.0226 100. (0.00461) BD*( 1) C 1 - H 4 ( 35.17%) 0.5931* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.0097 -0.0144 0.8121 0.0023 0.2731 -0.0079 -0.0051 -0.0035 -0.0146 0.0142 0.0059 ( 64.83%) -0.8051* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0036 -0.0219 -0.0058 101. (0.02231) BD*( 1) C 1 - S 13 ( 51.33%) 0.7164* C 1 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.7072 -0.0055 -0.4114 0.0032 0.3634 0.0098 0.0231 -0.0208 0.0121 -0.0131 0.0096 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 -0.7017 0.0309 0.0000 0.4082 -0.0180 0.0000 -0.4039 -0.0260 0.0430 -0.0536 0.0312 -0.0244 0.0051 102. (0.00461) BD*( 1) C 5 - H 6 ( 35.17%) 0.5931* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.6985 0.0092 -0.4144 0.0113 0.2732 -0.0079 0.0149 -0.0109 0.0103 -0.0027 0.0059 ( 64.83%) -0.8051* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0208 0.0078 -0.0058 103. (0.00461) BD*( 1) C 5 - H 7 ( 35.17%) 0.5931* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.0044 0.0144 0.8122 0.0022 0.2731 -0.0079 0.0049 0.0034 -0.0147 0.0143 0.0059 ( 64.83%) -0.8051* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0038 -0.0219 -0.0058 104. (0.01011) BD*( 1) C 5 - H 8 ( 35.77%) 0.5981* C 5 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 -0.0812 0.0175 -0.0467 0.0101 -0.8473 -0.0075 -0.0020 -0.0077 -0.0044 -0.0012 -0.0193 ( 64.23%) -0.8014* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0016 -0.0009 0.0226 105. (0.02231) BD*( 1) C 5 - S 13 ( 51.33%) 0.7164* C 5 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.7099 -0.0055 0.4067 -0.0032 -0.3635 -0.0098 0.0229 -0.0208 -0.0119 0.0134 -0.0096 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 -0.7044 0.0310 0.0000 -0.4036 0.0178 0.0000 0.4039 0.0259 0.0427 -0.0538 -0.0308 0.0250 -0.0051 106. (0.00461) BD*( 1) C 9 - H 10 ( 35.17%) 0.5931* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.7056 0.0053 0.4023 0.0136 -0.2731 0.0079 -0.0099 0.0144 -0.0044 0.0114 -0.0059 ( 64.83%) -0.8051* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0171 -0.0142 0.0058 107. (0.01011) BD*( 1) C 9 - H 11 ( 35.77%) 0.5981* C 9 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 0.0003 -0.0001 0.0937 -0.0202 -0.8473 -0.0075 0.0000 0.0000 0.0089 0.0023 -0.0193 ( 64.23%) -0.8014* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0000 0.0019 0.0226 108. (0.00461) BD*( 1) C 9 - H 12 ( 35.17%) 0.5931* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.7082 0.0052 -0.3976 -0.0136 0.2732 -0.0079 -0.0098 0.0144 0.0043 -0.0115 0.0059 ( 64.83%) -0.8051* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0172 0.0141 -0.0058 109. (0.02231) BD*( 1) C 9 - S 13 ( 51.33%) 0.7164* C 9 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.0027 0.0000 0.8181 -0.0064 0.3635 0.0098 -0.0002 -0.0001 -0.0240 0.0265 0.0096 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 -0.0027 0.0001 0.0000 -0.8119 0.0357 0.0000 -0.4038 -0.0260 -0.0003 -0.0002 -0.0620 0.0495 0.0051 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 ======================================================================================== 4. BD ( 1) C 1 - S 13 115.6 149.8 -- -- -- 61.0 329.8 3.4 8. BD ( 1) C 5 - S 13 115.6 29.8 -- -- -- 61.0 209.8 3.4 12. BD ( 1) C 9 - S 13 115.6 269.8 -- -- -- 61.0 89.8 3.4 21. LP ( 1) S 13 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 90. RY*( 3) S 13 0.64 1.43 0.027 1. BD ( 1) C 1 - H 2 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 3. BD ( 1) C 1 - H 4 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 4. BD ( 1) C 1 - S 13 /102. BD*( 1) C 5 - H 6 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /105. BD*( 1) C 5 - S 13 0.54 0.76 0.018 4. BD ( 1) C 1 - S 13 /106. BD*( 1) C 9 - H 10 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /109. BD*( 1) C 9 - S 13 0.54 0.76 0.018 5. BD ( 1) C 5 - H 6 / 90. RY*( 3) S 13 0.64 1.43 0.027 5. BD ( 1) C 5 - H 6 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 6. BD ( 1) C 5 - H 7 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 8. BD ( 1) C 5 - S 13 / 98. BD*( 1) C 1 - H 2 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 8. BD ( 1) C 5 - S 13 /108. BD*( 1) C 9 - H 12 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /109. BD*( 1) C 9 - S 13 0.54 0.76 0.018 9. BD ( 1) C 9 - H 10 / 89. RY*( 2) S 13 0.59 1.43 0.026 9. BD ( 1) C 9 - H 10 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 11. BD ( 1) C 9 - H 12 / 89. RY*( 2) S 13 0.59 1.43 0.026 11. BD ( 1) C 9 - H 12 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 12. BD ( 1) C 9 - S 13 /100. BD*( 1) C 1 - H 4 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 12. BD ( 1) C 9 - S 13 /103. BD*( 1) C 5 - H 7 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /105. BD*( 1) C 5 - S 13 0.54 0.76 0.018 13. CR ( 1) C 1 / 32. RY*( 1) H 2 0.63 10.82 0.074 13. CR ( 1) C 1 / 36. RY*( 1) H 3 0.61 10.79 0.073 13. CR ( 1) C 1 / 40. RY*( 1) H 4 0.63 10.82 0.074 13. CR ( 1) C 1 /101. BD*( 1) C 1 - S 13 0.93 10.24 0.087 14. CR ( 1) C 5 / 54. RY*( 1) H 6 0.63 10.82 0.074 14. CR ( 1) C 5 / 58. RY*( 1) H 7 0.63 10.82 0.074 14. CR ( 1) C 5 / 62. RY*( 1) H 8 0.61 10.79 0.073 14. CR ( 1) C 5 /105. BD*( 1) C 5 - S 13 0.93 10.24 0.087 15. CR ( 1) C 9 / 76. RY*( 1) H 10 0.63 10.82 0.074 15. CR ( 1) C 9 / 80. RY*( 1) H 11 0.61 10.79 0.073 15. CR ( 1) C 9 / 84. RY*( 1) H 12 0.63 10.82 0.074 15. CR ( 1) C 9 /109. BD*( 1) C 9 - S 13 0.93 10.24 0.087 21. LP ( 1) S 13 / 99. BD*( 1) C 1 - H 3 2.32 1.02 0.043 21. LP ( 1) S 13 /104. BD*( 1) C 5 - H 8 2.32 1.02 0.043 21. LP ( 1) S 13 /107. BD*( 1) C 9 - H 11 2.32 1.02 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H9S) 1. BD ( 1) C 1 - H 2 1.98721 -0.72255 105(v),90(v) 2. BD ( 1) C 1 - H 3 1.99412 -0.72709 3. BD ( 1) C 1 - H 4 1.98721 -0.72255 109(v) 4. BD ( 1) C 1 - S 13 1.98631 -0.83005 102(v),106(v),105(g),109(g) 5. BD ( 1) C 5 - H 6 1.98721 -0.72255 101(v),90(v) 6. BD ( 1) C 5 - H 7 1.98721 -0.72255 109(v) 7. BD ( 1) C 5 - H 8 1.99412 -0.72709 8. BD ( 1) C 5 - S 13 1.98631 -0.83007 108(v),98(v),101(g),109(g) 9. BD ( 1) C 9 - H 10 1.98721 -0.72255 101(v),89(v) 10. BD ( 1) C 9 - H 11 1.99412 -0.72709 11. BD ( 1) C 9 - H 12 1.98721 -0.72255 105(v),89(v) 12. BD ( 1) C 9 - S 13 1.98631 -0.83005 103(v),100(v),101(g),105(g) 13. CR ( 1) C 1 1.99942 -10.30644 101(g),32(v),40(v),36(v) 14. CR ( 1) C 5 1.99942 -10.30644 105(g),54(v),58(v),62(v) 15. CR ( 1) C 9 1.99942 -10.30645 109(g),76(v),84(v),80(v) 16. CR ( 1) S 13 2.00000 -88.28724 17. CR ( 2) S 13 1.99923 -8.86853 18. CR ( 3) S 13 1.99989 -6.18072 19. CR ( 4) S 13 1.99989 -6.18071 20. CR ( 5) S 13 1.99993 -6.17626 21. LP ( 1) S 13 1.97342 -0.75308 99(v),104(v),107(v) 22. RY*( 1) C 1 0.00237 0.91165 23. RY*( 2) C 1 0.00088 0.76707 24. RY*( 3) C 1 0.00042 0.69082 25. RY*( 4) C 1 0.00013 1.53347 26. RY*( 5) C 1 0.00005 1.37061 27. RY*( 6) C 1 0.00001 1.78669 28. RY*( 7) C 1 0.00001 1.76741 29. RY*( 8) C 1 0.00000 1.94069 30. RY*( 9) C 1 0.00000 3.99305 31. RY*( 10) C 1 0.00001 1.57265 32. RY*( 1) H 2 0.00060 0.51085 33. RY*( 2) H 2 0.00005 2.11294 34. RY*( 3) H 2 0.00004 2.05800 35. RY*( 4) H 2 0.00001 2.76137 36. RY*( 1) H 3 0.00145 0.48432 37. RY*( 2) H 3 0.00005 2.09892 38. RY*( 3) H 3 0.00004 2.10935 39. RY*( 4) H 3 0.00000 2.74953 40. RY*( 1) H 4 0.00060 0.51085 41. RY*( 2) H 4 0.00005 2.07656 42. RY*( 3) H 4 0.00004 2.09436 43. RY*( 4) H 4 0.00001 2.76139 44. RY*( 1) C 5 0.00237 0.91166 45. RY*( 2) C 5 0.00088 0.76710 46. RY*( 3) C 5 0.00042 0.69079 47. RY*( 4) C 5 0.00013 1.53348 48. RY*( 5) C 5 0.00005 1.37063 49. RY*( 6) C 5 0.00001 1.78668 50. RY*( 7) C 5 0.00001 1.76802 51. RY*( 8) C 5 0.00000 1.94122 52. RY*( 9) C 5 0.00000 3.99306 53. RY*( 10) C 5 0.00001 1.57150 54. RY*( 1) H 6 0.00060 0.51086 55. RY*( 2) H 6 0.00005 2.11309 56. RY*( 3) H 6 0.00004 2.05785 57. RY*( 4) H 6 0.00001 2.76137 58. RY*( 1) H 7 0.00060 0.51086 59. RY*( 2) H 7 0.00005 2.07654 60. RY*( 3) H 7 0.00004 2.09436 61. RY*( 4) H 7 0.00001 2.76138 62. RY*( 1) H 8 0.00145 0.48433 63. RY*( 2) H 8 0.00005 2.09882 64. RY*( 3) H 8 0.00004 2.10945 65. RY*( 4) H 8 0.00000 2.74955 66. RY*( 1) C 9 0.00237 0.91173 67. RY*( 2) C 9 0.00088 0.76716 68. RY*( 3) C 9 0.00042 0.69079 69. RY*( 4) C 9 0.00013 1.53326 70. RY*( 5) C 9 0.00005 1.37099 71. RY*( 6) C 9 0.00002 1.56561 72. RY*( 7) C 9 0.00000 2.13826 73. RY*( 8) C 9 0.00000 3.99273 74. RY*( 9) C 9 0.00000 1.52140 75. RY*( 10) C 9 0.00001 1.84218 76. RY*( 1) H 10 0.00060 0.51085 77. RY*( 2) H 10 0.00005 2.07657 78. RY*( 3) H 10 0.00004 2.09436 79. RY*( 4) H 10 0.00001 2.76137 80. RY*( 1) H 11 0.00145 0.48434 81. RY*( 2) H 11 0.00005 2.09400 82. RY*( 3) H 11 0.00003 2.11425 83. RY*( 4) H 11 0.00000 2.74954 84. RY*( 1) H 12 0.00060 0.51084 85. RY*( 2) H 12 0.00005 2.07657 86. RY*( 3) H 12 0.00004 2.09437 87. RY*( 4) H 12 0.00001 2.76137 88. RY*( 1) S 13 0.00672 0.32855 89. RY*( 2) S 13 0.00450 0.70721 90. RY*( 3) S 13 0.00450 0.70723 91. RY*( 4) S 13 0.00137 0.78728 92. RY*( 5) S 13 0.00137 0.78728 93. RY*( 6) S 13 0.00075 0.66090 94. RY*( 7) S 13 0.00012 0.18383 95. RY*( 8) S 13 0.00012 0.18385 96. RY*( 9) S 13 0.00000 3.66843 97. RY*( 10) S 13 0.00000 0.56728 98. BD*( 1) C 1 - H 2 0.00461 0.26954 99. BD*( 1) C 1 - H 3 0.01011 0.26313 100. BD*( 1) C 1 - H 4 0.00461 0.26954 101. BD*( 1) C 1 - S 13 0.02231 -0.06536 102. BD*( 1) C 5 - H 6 0.00461 0.26954 103. BD*( 1) C 5 - H 7 0.00461 0.26954 104. BD*( 1) C 5 - H 8 0.01011 0.26314 105. BD*( 1) C 5 - S 13 0.02231 -0.06534 106. BD*( 1) C 9 - H 10 0.00461 0.26954 107. BD*( 1) C 9 - H 11 0.01011 0.26313 108. BD*( 1) C 9 - H 12 0.00461 0.26955 109. BD*( 1) C 9 - S 13 0.02231 -0.06536 ------------------------------- Total Lewis 41.83521 ( 99.6076%) Valence non-Lewis 0.12489 ( 0.2974%) Rydberg non-Lewis 0.03990 ( 0.0950%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-266|SP|RB3LYP|6-31G(d,p)|C3H9S1(1+)|JRH111| 16-Oct-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Ja keHooton_SMe3_NBO_631Gdp_popfull||1,1|C,0,1.4211735,-0.8267396,0.26545 |H,0,2.32349865,-0.3208098,-0.08298397|H,0,1.33895783,-0.77880833,1.35 268523|H,0,1.42735112,-1.861245,-0.08285621|C,0,-1.42658073,-0.8173447 2,0.26547146|H,0,-2.32556347,-0.30553922,-0.08301564|H,0,-1.43952935,- 1.85180968,-0.08277628|H,0,-1.34404087,-0.76988352,1.35269471|C,0,0.00 543391,1.6441218,0.26544492|H,0,-0.88391059,2.17258838,-0.08291|H,0,0. 00514089,1.54890814,1.35267649|H,0,0.8982285,2.16671238,-0.08294188|S, 0,-0.0000183,-0.00002114,-0.52117317||Version=EM64W-G09RevD.01|State=1 -A|HF=-517.6832787|RMSD=4.232e-009|Dipole=0.0000024,-0.0000123,0.37965 25|Quadrupole=1.9198071,1.9195244,-3.8393315,0.0000249,0.0000523,-0.00 01234|PG=C01 [X(C3H9S1)]||@ You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 16 19:17:53 2013.